============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. PHE 29 1.000 16.548 32.174 11.540 -99.200 -91.000 TRP 37 1.040 6.330 34.104 18.105 -99.200 -91.000 TRP6 37 1.020 4.523 32.641 18.532 -99.200 -91.000 TYR 39 0.840 10.187 30.522 26.346 -99.200 -91.000 TYR 61 0.840 6.478 39.372 33.993 -99.200 -91.000 HIS 71 0.900 6.503 19.840 29.817 -99.200 -91.000 TRP 72 1.040 8.794 24.831 34.155 -99.200 -91.000 TRP6 72 1.020 10.482 26.474 33.962 -99.200 -91.000 HIS 73 0.900 10.850 17.001 27.370 -99.200 -91.000 TRP 109 1.040 13.609 20.014 26.269 -99.200 -91.000 TRP6 109 1.020 12.594 20.836 24.295 -99.200 -91.000 PHE 110 1.000 12.581 27.717 29.497 -99.200 -91.000 HIS 111 0.900 8.361 21.721 25.031 -99.200 -91.000 HIS 113 0.900 2.806 19.951 26.186 -99.200 -91.000 HIS 115 0.900 -6.177 21.018 22.865 -99.200 -91.000 TRP 146 1.040 26.446 28.855 30.054 -99.200 -91.000 TRP6 146 1.020 25.267 26.807 29.883 -99.200 -91.000 PHE 160 1.000 14.046 29.817 7.899 -99.200 -91.000 TYR 168 0.840 4.039 24.382 12.306 -99.200 -91.000 TRP 179 1.040 7.181 22.727 9.746 -99.200 -91.000 TRP6 179 1.020 8.964 23.911 10.747 -99.200 -91.000 PHE 180 1.000 10.189 16.769 6.236 -99.200 -91.000 TYR 191 0.840 29.440 24.386 9.097 -99.200 -91.000 HIS 194 0.900 32.263 26.968 21.888 -99.200 -91.000 TRP 200 1.040 39.067 15.373 28.764 -99.200 -91.000 TRP6 200 1.020 38.293 13.615 27.395 -99.200 -91.000 PHE 216 1.000 23.486 15.764 17.750 -99.200 -91.000 TYR 225 0.840 35.689 9.592 25.494 -99.200 -91.000 PHE 251 1.000 21.182 10.470 24.975 -99.200 -91.000 PHE 263 1.000 36.342 18.347 16.748 -99.200 -91.000 PHE 280 1.000 18.786 18.231 7.294 -99.200 -91.000 HIS 284 0.900 23.240 19.914 7.456 -99.200 -91.000 TYR 341 0.840 9.957 16.916 0.248 -99.200 -91.000 PHE 351 1.000 -5.130 17.957 9.031 -99.200 -91.000 HIS 352 0.900 -6.875 20.194 12.120 -99.200 -91.000 HIS 353 0.900 -9.837 16.623 16.992 -99.200 -91.000 PHE 362 1.000 -5.087 16.284 25.672 -99.200 -91.000 PHE 369 1.000 -3.076 6.296 32.918 -99.200 -91.000 TYR 376 0.840 10.583 2.817 40.363 -99.200 -91.000 TRP 379 1.040 2.843 3.886 33.083 -99.200 -91.000 TRP6 379 1.020 2.131 6.053 32.481 -99.200 -91.000 HIS 390 0.900 4.357 7.036 16.741 -99.200 -91.000 PHE 392 1.000 3.868 7.869 25.297 -99.200 -91.000 HIS 393 0.900 8.275 14.383 28.034 -99.200 -91.000 HIS 395 0.900 4.118 16.707 30.070 -99.200 -91.000 PHE 399 1.000 10.519 7.175 30.759 -99.200 -91.000 HIS 412 0.900 23.510 5.500 24.061 -99.200 -91.000 TRP 416 1.040 18.011 8.619 37.111 -99.200 -91.000 TRP6 416 1.020 16.162 7.432 37.997 -99.200 -91.000 PHE 433 1.000 3.945 9.087 36.917 -99.200 -91.000 HIS 435 0.900 7.537 16.134 43.096 -99.200 -91.000 HIS 441 0.900 -3.967 23.580 36.956 -99.200 -91.000 TYR 443 0.840 2.390 14.971 36.758 -99.200 -91.000 HIS 446 0.900 3.805 14.999 24.846 -99.200 -91.000 HIS 448 0.900 8.831 16.562 22.725 -99.200 -91.000 HIS 452 0.900 3.143 11.417 14.564 -99.200 -91.000 PHE 461 1.000 0.395 10.688 33.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqeA1 ARG 31 HA -0.10 -0.01 0.22 -0.75 4.34 3.69 2fqeA1 ARG 31 HB2 -0.16 -0.14 -0.03 -0.04 1.90 1.52 2fqeA1 ARG 31 HB3 -0.17 0.17 0.03 -0.04 1.80 1.78 2fqeA1 ARG 31 HG2 -0.41 0.11 0.08 -0.04 1.67 1.41 2fqeA1 ARG 31 HG3 -0.27 -0.12 0.02 -0.04 1.67 1.25 2fqeA1 ARG 31 HD2 -0.35 -0.11 -0.10 -0.04 3.22 2.62 2fqeA1 ARG 31 HD3 -0.81 0.19 -0.18 -0.04 3.22 2.38 2fqeA1 PRO 32 HA -0.02 -0.02 0.55 -0.51 4.44 4.44 2fqeA1 PRO 32 HB2 0.00 0.15 -0.02 -0.04 2.28 2.37 2fqeA1 PRO 32 HB3 -0.01 -0.06 0.13 -0.04 2.02 2.04 2fqeA1 PRO 32 HG2 0.02 0.04 -0.08 -0.04 2.03 1.97 2fqeA1 PRO 32 HG3 0.02 -0.06 0.07 -0.04 2.03 2.02 2fqeA1 PRO 32 HD2 -0.05 0.29 0.17 -0.04 3.68 4.05 2fqeA1 PRO 32 HD3 -0.02 0.02 0.14 -0.04 3.65 3.75 2fqeA1 THR 33 H -0.02 0.02 0.19 -0.55 8.28 7.92 2fqeA1 THR 33 HA -0.02 0.23 0.75 -0.75 4.39 4.60 2fqeA1 THR 33 HB -0.01 0.06 0.12 -0.04 4.32 4.45 2fqeA1 THR 33 HG23 -0.03 -0.02 0.07 -0.04 1.22 1.20 2fqeA1 LEU 34 H 0.04 0.56 0.25 -0.55 8.37 8.68 2fqeA1 LEU 34 HA 0.03 0.08 0.36 -0.75 4.35 4.07 2fqeA1 LEU 34 HB2 0.05 -0.04 -0.17 -0.04 1.64 1.44 2fqeA1 LEU 34 HB3 0.12 -0.08 0.08 -0.04 1.64 1.72 2fqeA1 LEU 34 HG -0.04 0.22 -0.31 -0.04 1.64 1.47 2fqeA1 LEU 34 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 2fqeA1 LEU 34 HD23 -0.20 -0.01 -0.13 -0.04 0.89 0.50 2fqeA1 PRO 35 HA 0.03 -0.03 0.55 -0.51 4.44 4.48 2fqeA1 PRO 35 HB2 0.05 0.08 0.10 -0.04 2.28 2.46 2fqeA1 PRO 35 HB3 0.04 -0.07 0.10 -0.04 2.02 2.05 2fqeA1 PRO 35 HG2 0.05 0.13 0.10 -0.04 2.03 2.27 2fqeA1 PRO 35 HG3 0.03 -0.03 0.09 -0.04 2.03 2.09 2fqeA1 PRO 35 HD2 0.04 0.13 0.26 -0.04 3.68 4.07 2fqeA1 PRO 35 HD3 0.04 0.20 0.25 -0.04 3.65 4.10 2fqeA1 ILE 36 H 0.04 0.11 0.16 -0.55 8.25 8.01 2fqeA1 ILE 36 HA -0.05 0.25 0.95 -0.75 4.18 4.58 2fqeA1 ILE 36 HB 0.04 -0.09 0.15 -0.04 1.89 1.96 2fqeA1 ILE 36 HG12 -0.01 0.11 -0.06 -0.04 1.49 1.50 2fqeA1 ILE 36 HG13 -0.06 0.00 0.10 -0.04 1.21 1.21 2fqeA1 ILE 36 HG23 -0.19 0.03 -0.09 -0.04 0.93 0.65 2fqeA1 ILE 36 HD13 -0.22 0.02 -0.05 -0.04 0.88 0.59 2fqeA1 PRO 37 HA 0.17 0.03 0.48 -0.51 4.44 4.61 2fqeA1 PRO 37 HB2 0.39 -0.10 -0.00 -0.04 2.28 2.53 2fqeA1 PRO 37 HB3 0.21 0.29 0.17 -0.04 2.02 2.65 2fqeA1 PRO 37 HG2 0.15 -0.04 0.03 -0.04 2.03 2.13 2fqeA1 PRO 37 HG3 0.12 0.08 0.07 -0.04 2.03 2.26 2fqeA1 PRO 37 HD2 0.05 0.05 0.21 -0.04 3.68 3.95 2fqeA1 PRO 37 HD3 0.04 0.32 0.09 -0.04 3.65 4.06 2fqeA1 ASP 38 H 0.18 0.12 0.21 -0.55 8.40 8.35 2fqeA1 ASP 38 HA 0.24 0.11 0.49 -0.75 4.63 4.72 2fqeA1 ASP 38 HB2 0.11 -0.03 0.14 -0.04 2.71 2.89 2fqeA1 ASP 38 HB3 0.09 0.00 -0.01 -0.04 2.70 2.74 2fqeA1 LEU 39 H 0.03 0.16 0.19 -0.55 8.37 8.20 2fqeA1 LEU 39 HA -0.30 0.24 0.72 -0.75 4.35 4.26 2fqeA1 LEU 39 HB2 -0.91 0.05 0.16 -0.04 1.64 0.89 2fqeA1 LEU 39 HB3 -0.30 -0.05 0.20 -0.04 1.64 1.45 2fqeA1 LEU 39 HG -0.43 -0.02 -0.11 -0.04 1.64 1.04 2fqeA1 LEU 39 HD13 -1.55 0.03 -0.05 -0.04 0.93 -0.68 2fqeA1 LEU 39 HD23 -0.49 -0.01 0.00 -0.04 0.89 0.35 2fqeA1 LEU 40 H -0.07 0.85 0.33 -0.55 8.37 8.93 2fqeA1 LEU 40 HA -0.01 0.00 0.61 -0.75 4.35 4.20 2fqeA1 LEU 40 HB2 0.05 0.00 -0.06 -0.04 1.64 1.60 2fqeA1 LEU 40 HB3 0.04 -0.07 0.07 -0.04 1.64 1.64 2fqeA1 LEU 40 HG 0.04 0.00 -0.00 -0.04 1.64 1.64 2fqeA1 LEU 40 HD13 0.08 0.01 -0.06 -0.04 0.93 0.92 2fqeA1 LEU 40 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.67 2fqeA1 THR 41 H -0.03 0.20 0.22 -0.55 8.28 8.12 2fqeA1 THR 41 HA -0.06 0.26 1.02 -0.75 4.39 4.86 2fqeA1 THR 41 HB -0.05 -0.04 0.14 -0.04 4.32 4.34 2fqeA1 THR 41 HG23 -0.08 0.01 -0.12 -0.04 1.22 0.98 2fqeA1 THR 42 H -0.05 0.13 0.15 -0.55 8.28 7.96 2fqeA1 THR 42 HA -0.03 0.14 0.36 -0.75 4.39 4.10 2fqeA1 THR 42 HB -0.04 -0.03 0.07 -0.04 4.32 4.28 2fqeA1 THR 42 HG23 -0.06 0.03 -0.08 -0.04 1.22 1.07 2fqeA1 ASP 43 H -0.02 0.38 0.34 -0.55 8.40 8.56 2fqeA1 ASP 43 HA -0.01 0.26 0.83 -0.75 4.63 4.96 2fqeA1 ASP 43 HB2 -0.00 -0.09 0.24 -0.04 2.71 2.82 2fqeA1 ASP 43 HB3 -0.00 0.15 0.16 -0.04 2.70 2.97 2fqeA1 ALA 44 H -0.01 0.20 0.17 -0.55 8.40 8.22 2fqeA1 ALA 44 HA -0.01 0.17 0.37 -0.75 4.34 4.11 2fqeA1 ALA 44 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 2fqeA1 ARG 45 H -0.01 -0.03 -0.38 -0.55 8.46 7.49 2fqeA1 ARG 45 HA -0.01 0.00 0.82 -0.75 4.34 4.39 2fqeA1 ARG 45 HB2 -0.01 0.00 0.02 -0.04 1.90 1.88 2fqeA1 ARG 45 HB3 -0.01 0.00 0.11 -0.04 1.80 1.86 2fqeA1 ARG 45 HG2 -0.01 0.05 0.01 -0.04 1.67 1.68 2fqeA1 ARG 45 HG3 -0.01 0.00 -0.17 -0.04 1.67 1.45 2fqeA1 ARG 45 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 2fqeA1 ARG 45 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 2fqeA1 ASN 46 H -0.02 0.59 -0.31 -0.55 8.53 8.24 2fqeA1 ASN 46 HA -0.04 0.09 0.34 -0.75 4.76 4.41 2fqeA1 ASN 46 HB2 -0.03 0.14 -0.17 -0.04 2.88 2.78 2fqeA1 ASN 46 HB3 -0.05 0.04 0.29 -0.04 2.79 3.03 2fqeA1 ASN 46 HD21 -0.03 -0.00 -0.03 -0.04 7.03 6.93 2fqeA1 ASN 46 HD22 -0.03 -0.01 -0.09 -0.04 7.74 7.56 2fqeA1 ARG 47 H -0.02 -0.08 -0.06 -0.55 8.46 7.74 2fqeA1 ARG 47 HA -0.04 0.40 1.09 -0.75 4.34 5.04 2fqeA1 ARG 47 HB2 0.00 -0.13 -0.07 -0.04 1.90 1.66 2fqeA1 ARG 47 HB3 0.00 0.06 0.02 -0.04 1.80 1.84 2fqeA1 ARG 47 HG2 -0.02 0.09 -0.14 -0.04 1.67 1.55 2fqeA1 ARG 47 HG3 -0.02 0.02 -0.38 -0.04 1.67 1.26 2fqeA1 ARG 47 HD2 -0.01 0.01 -0.08 -0.04 3.22 3.11 2fqeA1 ARG 47 HD3 0.01 -0.05 -0.09 -0.04 3.22 3.04 2fqeA1 ILE 48 H -0.01 0.70 0.43 -0.55 8.25 8.81 2fqeA1 ILE 48 HA 0.01 0.14 0.72 -0.75 4.18 4.29 2fqeA1 ILE 48 HB -0.03 -0.00 -0.03 -0.04 1.89 1.78 2fqeA1 ILE 48 HG12 -0.02 0.15 -0.33 -0.04 1.49 1.25 2fqeA1 ILE 48 HG13 -0.03 -0.09 -0.60 -0.04 1.21 0.44 2fqeA1 ILE 48 HG23 0.02 -0.00 -0.28 -0.04 0.93 0.63 2fqeA1 ILE 48 HD13 -0.06 -0.00 -0.21 -0.04 0.88 0.56 2fqeA1 GLN 49 H 0.05 0.19 0.13 -0.55 8.47 8.29 2fqeA1 GLN 49 HA 0.14 0.00 1.21 -0.75 4.36 4.95 2fqeA1 GLN 49 HB2 0.31 0.08 0.05 -0.04 2.15 2.54 2fqeA1 GLN 49 HB3 0.14 0.00 -0.02 -0.04 2.02 2.10 2fqeA1 GLN 49 HG2 0.05 -0.03 0.08 -0.04 2.40 2.45 2fqeA1 GLN 49 HG3 0.06 0.01 -0.13 -0.04 2.39 2.28 2fqeA1 GLN 49 HE21 -0.02 0.00 -0.04 -0.04 6.97 6.87 2fqeA1 GLN 49 HE22 0.03 -0.04 -0.04 -0.04 7.69 7.60 2fqeA1 LEU 50 H 0.17 0.81 0.30 -0.55 8.37 9.10 2fqeA1 LEU 50 HA 0.14 0.15 0.85 -0.75 4.35 4.74 2fqeA1 LEU 50 HB2 0.04 -0.00 0.03 -0.04 1.64 1.67 2fqeA1 LEU 50 HB3 0.11 0.03 -0.11 -0.04 1.64 1.64 2fqeA1 LEU 50 HG 0.02 -0.08 -0.40 -0.04 1.64 1.13 2fqeA1 LEU 50 HD13 -0.41 0.01 -0.19 -0.04 0.93 0.30 2fqeA1 LEU 50 HD23 0.09 0.04 -0.08 -0.04 0.89 0.90 2fqeA1 THR 51 H 0.16 0.16 0.15 -0.55 8.28 8.20 2fqeA1 THR 51 HA 0.20 0.23 1.11 -0.75 4.39 5.18 2fqeA1 THR 51 HB 0.06 -0.07 0.12 -0.04 4.32 4.39 2fqeA1 THR 51 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 2fqeA1 ILE 52 H 0.10 0.76 0.37 -0.55 8.25 8.93 2fqeA1 ILE 52 HA -0.03 0.31 0.90 -0.75 4.18 4.61 2fqeA1 ILE 52 HB -0.04 -0.18 0.21 -0.04 1.89 1.84 2fqeA1 ILE 52 HG12 0.41 0.03 -0.23 -0.04 1.49 1.66 2fqeA1 ILE 52 HG13 0.16 0.03 -0.14 -0.04 1.21 1.22 2fqeA1 ILE 52 HG23 -0.22 0.01 -0.14 -0.04 0.93 0.54 2fqeA1 ILE 52 HD13 0.12 -0.00 -0.21 -0.04 0.88 0.75 2fqeA1 GLY 53 H -0.11 0.67 0.33 -0.55 8.43 8.77 2fqeA1 GLY 53 HA2 -0.18 0.09 0.67 -0.51 4.01 4.07 2fqeA1 GLY 53 HA3 -0.07 0.03 0.09 -0.51 4.01 3.55 2fqeA1 ALA 54 H -0.12 0.17 0.18 -0.55 8.40 8.08 2fqeA1 ALA 54 HA 0.17 0.29 1.06 -0.75 4.34 5.10 2fqeA1 ALA 54 HB3 0.02 -0.02 0.11 -0.04 1.41 1.47 2fqeA1 GLY 55 H 0.18 0.92 0.40 -0.55 8.43 9.38 2fqeA1 GLY 55 HA2 0.06 0.09 0.64 -0.51 4.01 4.29 2fqeA1 GLY 55 HA3 0.07 -0.05 0.38 -0.51 4.01 3.90 2fqeA1 GLN 56 H 0.05 0.22 0.22 -0.55 8.47 8.41 2fqeA1 GLN 56 HA 0.08 0.28 1.11 -0.75 4.36 5.07 2fqeA1 GLN 56 HB2 0.02 -0.06 0.07 -0.04 2.15 2.14 2fqeA1 GLN 56 HB3 0.03 0.04 0.00 -0.04 2.02 2.05 2fqeA1 GLN 56 HG2 0.05 -0.08 -0.39 -0.04 2.40 1.94 2fqeA1 GLN 56 HG3 0.03 -0.03 -0.08 -0.04 2.39 2.27 2fqeA1 GLN 56 HE21 0.08 -0.08 -0.03 -0.04 6.97 6.89 2fqeA1 GLN 56 HE22 0.07 -0.00 -0.10 -0.04 7.69 7.62 2fqeA1 SER 57 H 0.05 0.65 0.36 -0.55 8.46 8.97 2fqeA1 SER 57 HA -0.12 0.14 0.80 -0.75 4.49 4.56 2fqeA1 SER 57 HB2 -0.11 0.02 -0.04 -0.04 3.95 3.78 2fqeA1 SER 57 HB3 -0.51 0.06 0.04 -0.04 3.93 3.47 2fqeA1 THR 58 H -0.34 0.21 0.11 -0.55 8.28 7.72 2fqeA1 THR 58 HA -0.18 0.29 0.87 -0.75 4.39 4.62 2fqeA1 THR 58 HB -0.14 -0.01 0.03 -0.04 4.32 4.15 2fqeA1 THR 58 HG23 -0.07 -0.03 -0.49 -0.04 1.22 0.60 2fqeA1 PHE 59 H -0.06 0.83 0.11 -0.55 8.34 8.66 2fqeA1 PHE 59 HA -0.07 0.13 0.87 -0.75 4.62 4.79 2fqeA1 PHE 59 HB2 -0.58 0.07 0.03 -0.04 3.15 2.63 2fqeA1 PHE 59 HB3 -0.33 -0.02 -0.05 -0.04 3.06 2.62 2fqeA1 PHE 59 HD2 0.03 0.04 -0.11 -0.04 7.28 7.19 2fqeA1 PHE 59 HE2 0.16 0.12 -0.09 -0.04 7.38 7.54 2fqeA1 PHE 59 HZ 0.14 0.01 -0.09 -0.04 7.32 7.34 2fqeA1 GLY 60 H 0.05 0.19 0.09 -0.55 8.43 8.21 2fqeA1 GLY 60 HA2 0.01 0.05 0.33 -0.51 4.01 3.88 2fqeA1 GLY 60 HA3 -0.01 0.06 0.39 -0.51 4.01 3.94 2fqeA1 GLY 61 H -0.03 0.06 -0.40 -0.55 8.43 7.51 2fqeA1 GLY 61 HA2 -0.02 -0.03 0.26 -0.51 4.01 3.70 2fqeA1 GLY 61 HA3 -0.02 0.13 0.41 -0.51 4.01 4.03 2fqeA1 LYS 62 H -0.03 0.57 -0.38 -0.55 8.42 8.03 2fqeA1 LYS 62 HA -0.00 0.05 0.76 -0.75 4.32 4.37 2fqeA1 LYS 62 HB2 -0.04 0.07 0.12 -0.04 1.87 1.98 2fqeA1 LYS 62 HB3 0.01 0.11 0.01 -0.04 1.79 1.89 2fqeA1 LYS 62 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 2fqeA1 LYS 62 HG3 -0.01 -0.07 -0.08 -0.04 1.46 1.27 2fqeA1 LYS 62 HD2 -0.02 0.07 0.04 -0.04 1.69 1.74 2fqeA1 LYS 62 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 2fqeA1 LYS 62 HE2 0.02 0.14 0.02 -0.04 2.99 3.13 2fqeA1 LYS 62 HE3 0.01 -0.07 0.01 -0.04 2.99 2.90 2fqeA1 THR 63 H 0.01 0.08 0.19 -0.55 8.28 8.01 2fqeA1 THR 63 HA -0.01 0.25 0.88 -0.75 4.39 4.76 2fqeA1 THR 63 HB 0.02 0.01 0.04 -0.04 4.32 4.35 2fqeA1 THR 63 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 2fqeA1 ALA 64 H 0.08 0.66 0.41 -0.55 8.40 9.00 2fqeA1 ALA 64 HA 0.15 0.04 0.67 -0.75 4.34 4.45 2fqeA1 ALA 64 HB3 0.38 0.06 -0.01 -0.04 1.41 1.80 2fqeA1 THR 65 H 0.11 0.06 0.18 -0.55 8.28 8.07 2fqeA1 THR 65 HA 0.12 0.25 0.93 -0.75 4.39 4.94 2fqeA1 THR 65 HB 0.08 -0.08 0.22 -0.04 4.32 4.50 2fqeA1 THR 65 HG23 0.19 0.02 -0.01 -0.04 1.22 1.38 2fqeA1 THR 66 H 0.16 0.44 0.28 -0.55 8.28 8.62 2fqeA1 THR 66 HA 0.01 0.25 0.96 -0.75 4.39 4.85 2fqeA1 THR 66 HB 0.16 0.13 0.22 -0.04 4.32 4.79 2fqeA1 THR 66 HG23 0.33 -0.02 -0.22 -0.04 1.22 1.27 2fqeA1 TRP 67 H 0.13 0.65 0.29 -0.55 7.97 8.49 2fqeA1 TRP 67 HA -0.03 0.20 1.12 -0.75 4.62 5.15 2fqeA1 TRP 67 HB2 -0.08 -0.07 -0.18 -0.04 3.23 2.85 2fqeA1 TRP 67 HB3 -0.11 -0.01 -0.08 -0.04 3.23 2.98 2fqeA1 TRP 67 HD1 -0.01 0.18 -0.50 -0.04 7.22 6.85 2fqeA1 TRP 67 HE1 -0.02 -0.03 -0.09 -0.04 10.20 10.02 2fqeA1 TRP 67 HE3 -0.10 0.05 -0.04 -0.04 7.59 7.46 2fqeA1 TRP 67 HZ2 -0.04 -0.03 -0.05 -0.04 7.44 7.28 2fqeA1 TRP 67 HZ3 -0.08 -0.05 -0.03 -0.04 7.13 6.93 2fqeA1 TRP 67 HH2 -0.06 -0.03 -0.07 -0.04 7.19 6.99 2fqeA1 GLY 68 H 0.05 0.58 0.24 -0.55 8.43 8.76 2fqeA1 GLY 68 HA2 -0.02 0.18 0.39 -0.51 4.01 4.05 2fqeA1 GLY 68 HA3 0.06 -0.06 -0.38 -0.51 4.01 3.13 2fqeA1 TYR 69 H 0.15 0.95 0.25 -0.55 8.29 9.08 2fqeA1 TYR 69 HA 0.11 0.23 0.95 -0.75 4.56 5.10 2fqeA1 TYR 69 HB2 0.20 0.03 0.20 -0.04 3.06 3.44 2fqeA1 TYR 69 HB3 0.23 -0.10 -0.02 -0.04 2.98 3.05 2fqeA1 TYR 69 HD2 0.07 0.09 -0.30 -0.04 7.15 6.97 2fqeA1 TYR 69 HE2 0.02 -0.00 -0.31 -0.04 6.85 6.51 2fqeA1 ASN 70 H 0.18 0.54 0.29 -0.55 8.53 8.98 2fqeA1 ASN 70 HA 0.10 -0.05 0.35 -0.75 4.76 4.40 2fqeA1 ASN 70 HB2 0.17 0.16 0.01 -0.04 2.88 3.17 2fqeA1 ASN 70 HB3 0.10 -0.02 0.24 -0.04 2.79 3.08 2fqeA1 ASN 70 HD21 0.10 0.37 0.21 -0.04 7.03 7.67 2fqeA1 ASN 70 HD22 0.11 -0.02 0.06 -0.04 7.74 7.85 2fqeA1 GLY 71 H 0.08 0.25 -0.26 -0.55 8.43 7.95 2fqeA1 GLY 71 HA2 0.06 -0.01 0.21 -0.51 4.01 3.76 2fqeA1 GLY 71 HA3 0.08 0.19 0.37 -0.51 4.01 4.14 2fqeA1 ASN 72 H 0.06 0.17 0.03 -0.55 8.53 8.25 2fqeA1 ASN 72 HA 0.08 0.07 0.16 -0.75 4.76 4.32 2fqeA1 ASN 72 HB2 0.05 0.06 -0.04 -0.04 2.88 2.91 2fqeA1 ASN 72 HB3 0.06 -0.02 -0.17 -0.04 2.79 2.62 2fqeA1 ASN 72 HD21 0.02 -0.04 0.04 -0.04 7.03 7.02 2fqeA1 ASN 72 HD22 0.02 0.06 0.06 -0.04 7.74 7.84 2fqeA1 LEU 73 H 0.09 0.16 -0.28 -0.55 8.37 7.79 2fqeA1 LEU 73 HA 0.12 0.40 0.65 -0.75 4.35 4.77 2fqeA1 LEU 73 HB2 0.13 -0.01 -0.37 -0.04 1.64 1.35 2fqeA1 LEU 73 HB3 0.10 -0.06 -0.09 -0.04 1.64 1.54 2fqeA1 LEU 73 HG 0.15 0.03 -0.16 -0.04 1.64 1.62 2fqeA1 LEU 73 HD13 0.21 0.01 0.11 -0.04 0.93 1.22 2fqeA1 LEU 73 HD23 0.25 -0.02 -0.04 -0.04 0.89 1.04 2fqeA1 LEU 74 H 0.11 0.53 0.36 -0.55 8.37 8.82 2fqeA1 LEU 74 HA 0.13 0.09 0.60 -0.75 4.35 4.41 2fqeA1 LEU 74 HB2 0.11 0.08 -0.21 -0.04 1.64 1.59 2fqeA1 LEU 74 HB3 0.11 -0.05 0.26 -0.04 1.64 1.93 2fqeA1 LEU 74 HG 0.12 -0.03 -0.07 -0.04 1.64 1.62 2fqeA1 LEU 74 HD13 0.09 -0.00 -0.24 -0.04 0.93 0.73 2fqeA1 LEU 74 HD23 0.09 0.01 -0.05 -0.04 0.89 0.90 2fqeA1 GLY 75 H 0.14 0.20 0.38 -0.55 8.43 8.60 2fqeA1 GLY 75 HA2 0.24 0.33 0.60 -0.51 4.01 4.66 2fqeA1 GLY 75 HA3 0.28 -0.06 0.40 -0.51 4.01 4.12 2fqeA1 PRO 76 HA 0.18 0.02 0.55 -0.51 4.44 4.68 2fqeA1 PRO 76 HB2 0.14 0.04 -0.01 -0.04 2.28 2.41 2fqeA1 PRO 76 HB3 0.15 0.00 0.11 -0.04 2.02 2.24 2fqeA1 PRO 76 HG2 0.30 -0.03 -0.09 -0.04 2.03 2.17 2fqeA1 PRO 76 HG3 0.20 0.01 -0.01 -0.04 2.03 2.19 2fqeA1 PRO 76 HD2 0.40 0.02 0.16 -0.04 3.68 4.22 2fqeA1 PRO 76 HD3 0.27 0.35 0.10 -0.04 3.65 4.33 2fqeA1 ALA 77 H 0.15 0.64 0.08 -0.55 8.40 8.73 2fqeA1 ALA 77 HA 0.20 0.16 0.82 -0.75 4.34 4.76 2fqeA1 ALA 77 HB3 0.05 -0.00 -0.06 -0.04 1.41 1.36 2fqeA1 VAL 78 H 0.27 0.76 0.16 -0.55 8.24 8.89 2fqeA1 VAL 78 HA 0.04 0.12 0.67 -0.75 4.13 4.20 2fqeA1 VAL 78 HB 0.23 0.03 0.11 -0.04 2.12 2.46 2fqeA1 VAL 78 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.63 2fqeA1 VAL 78 HG23 0.13 0.00 -0.11 -0.04 0.95 0.94 2fqeA1 LYS 79 H -0.06 0.61 0.28 -0.55 8.42 8.70 2fqeA1 LYS 79 HA -0.09 0.27 0.83 -0.75 4.32 4.57 2fqeA1 LYS 79 HB2 -0.20 -0.02 -0.09 -0.04 1.87 1.52 2fqeA1 LYS 79 HB3 -0.11 -0.08 0.01 -0.04 1.79 1.56 2fqeA1 LYS 79 HG2 -0.10 -0.01 -0.19 -0.04 1.46 1.12 2fqeA1 LYS 79 HG3 -0.14 0.07 -0.03 -0.04 1.46 1.32 2fqeA1 LYS 79 HD2 -0.23 -0.00 -0.09 -0.04 1.69 1.33 2fqeA1 LYS 79 HD3 -0.12 -0.05 -0.10 -0.04 1.68 1.38 2fqeA1 LYS 79 HE2 -0.07 -0.03 -0.09 -0.04 2.99 2.75 2fqeA1 LYS 79 HE3 -0.10 0.02 -0.09 -0.04 2.99 2.78 2fqeA1 LEU 80 H -0.06 0.79 0.39 -0.55 8.37 8.93 2fqeA1 LEU 80 HA -0.09 0.13 0.90 -0.75 4.35 4.54 2fqeA1 LEU 80 HB2 -0.09 -0.03 -0.07 -0.04 1.64 1.40 2fqeA1 LEU 80 HB3 -0.13 0.02 -0.01 -0.04 1.64 1.48 2fqeA1 LEU 80 HG -0.10 0.04 -0.47 -0.04 1.64 1.07 2fqeA1 LEU 80 HD13 -0.25 -0.01 -0.19 -0.04 0.93 0.44 2fqeA1 LEU 80 HD23 -0.19 0.05 -0.21 -0.04 0.89 0.51 2fqeA1 GLN 81 H -0.08 0.21 0.15 -0.55 8.47 8.20 2fqeA1 GLN 81 HA -0.05 0.22 1.02 -0.75 4.36 4.80 2fqeA1 GLN 81 HB2 -0.05 -0.02 -0.05 -0.04 2.15 1.99 2fqeA1 GLN 81 HB3 -0.05 -0.03 0.04 -0.04 2.02 1.94 2fqeA1 GLN 81 HG2 -0.03 -0.03 -0.08 -0.04 2.40 2.22 2fqeA1 GLN 81 HG3 -0.04 0.19 -0.11 -0.04 2.39 2.40 2fqeA1 GLN 81 HE21 -0.02 0.03 -0.28 -0.04 6.97 6.66 2fqeA1 GLN 81 HE22 -0.02 -0.01 -0.18 -0.04 7.69 7.44 2fqeA1 ARG 82 H -0.04 0.65 0.34 -0.55 8.46 8.85 2fqeA1 ARG 82 HA -0.06 0.02 0.42 -0.75 4.34 3.97 2fqeA1 ARG 82 HB2 -0.04 0.10 0.15 -0.04 1.90 2.07 2fqeA1 ARG 82 HB3 -0.03 -0.15 0.17 -0.04 1.80 1.75 2fqeA1 ARG 82 HG2 -0.04 0.06 -0.08 -0.04 1.67 1.57 2fqeA1 ARG 82 HG3 -0.05 -0.16 0.03 -0.04 1.67 1.45 2fqeA1 ARG 82 HD2 -0.04 0.03 -0.19 -0.04 3.22 2.97 2fqeA1 ARG 82 HD3 -0.03 -0.09 -0.06 -0.04 3.22 3.01 2fqeA1 GLY 83 H -0.05 0.83 0.39 -0.55 8.43 9.05 2fqeA1 GLY 83 HA2 -0.04 0.01 0.35 -0.51 4.01 3.82 2fqeA1 GLY 83 HA3 -0.03 0.04 0.54 -0.51 4.01 4.05 2fqeA1 LYS 84 H -0.06 0.44 0.00 -0.55 8.42 8.24 2fqeA1 LYS 84 HA -0.05 0.12 0.96 -0.75 4.32 4.60 2fqeA1 LYS 84 HB2 -0.06 0.06 0.08 -0.04 1.87 1.91 2fqeA1 LYS 84 HB3 -0.06 0.03 -0.00 -0.04 1.79 1.71 2fqeA1 LYS 84 HG2 -0.04 0.03 -0.04 -0.04 1.46 1.37 2fqeA1 LYS 84 HG3 -0.04 0.05 -0.35 -0.04 1.46 1.08 2fqeA1 LYS 84 HD2 -0.04 -0.05 -0.06 -0.04 1.69 1.50 2fqeA1 LYS 84 HD3 -0.04 -0.00 -0.02 -0.04 1.68 1.57 2fqeA1 LYS 84 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 2fqeA1 LYS 84 HE3 -0.03 0.02 -0.07 -0.04 2.99 2.87 2fqeA1 ALA 85 H -0.06 0.15 0.17 -0.55 8.40 8.12 2fqeA1 ALA 85 HA -0.10 0.20 0.93 -0.75 4.34 4.61 2fqeA1 ALA 85 HB3 -0.07 -0.01 0.03 -0.04 1.41 1.32 2fqeA1 VAL 86 H -0.15 0.58 0.38 -0.55 8.24 8.51 2fqeA1 VAL 86 HA -0.09 0.28 0.87 -0.75 4.13 4.44 2fqeA1 VAL 86 HB -0.11 0.00 -0.05 -0.04 2.12 1.92 2fqeA1 VAL 86 HG13 -0.10 0.01 -0.18 -0.04 0.97 0.66 2fqeA1 VAL 86 HG23 -0.22 0.00 -0.05 -0.04 0.95 0.64 2fqeA1 THR 87 H -0.07 0.74 0.39 -0.55 8.28 8.79 2fqeA1 THR 87 HA -0.10 0.28 1.15 -0.75 4.39 4.96 2fqeA1 THR 87 HB -0.05 -0.02 0.14 -0.04 4.32 4.35 2fqeA1 THR 87 HG23 -0.05 -0.01 -0.24 -0.04 1.22 0.88 2fqeA1 VAL 88 H -0.09 0.74 0.32 -0.55 8.24 8.66 2fqeA1 VAL 88 HA -0.02 0.20 1.03 -0.75 4.13 4.59 2fqeA1 VAL 88 HB 0.07 -0.02 0.12 -0.04 2.12 2.24 2fqeA1 VAL 88 HG13 0.14 0.00 -0.23 -0.04 0.97 0.84 2fqeA1 VAL 88 HG23 -0.23 0.01 -0.17 -0.04 0.95 0.53 2fqeA1 ASP 89 H 0.01 0.61 0.35 -0.55 8.40 8.82 2fqeA1 ASP 89 HA -0.13 0.16 0.90 -0.75 4.63 4.81 2fqeA1 ASP 89 HB2 0.11 -0.09 0.17 -0.04 2.71 2.86 2fqeA1 ASP 89 HB3 -0.25 0.03 -0.05 -0.04 2.70 2.38 2fqeA1 ILE 90 H -0.20 0.84 0.35 -0.55 8.25 8.69 2fqeA1 ILE 90 HA 0.02 0.24 0.92 -0.75 4.18 4.60 2fqeA1 ILE 90 HB -0.06 0.02 0.16 -0.04 1.89 1.97 2fqeA1 ILE 90 HG12 -0.01 -0.02 -0.20 -0.04 1.49 1.21 2fqeA1 ILE 90 HG13 0.00 -0.08 -0.36 -0.04 1.21 0.74 2fqeA1 ILE 90 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.69 2fqeA1 ILE 90 HD13 0.05 0.00 -0.12 -0.04 0.88 0.77 2fqeA1 TYR 91 H 0.21 0.68 0.40 -0.55 8.29 9.03 2fqeA1 TYR 91 HA 0.00 0.26 0.97 -0.75 4.56 5.04 2fqeA1 TYR 91 HB2 0.01 -0.11 0.21 -0.04 3.06 3.14 2fqeA1 TYR 91 HB3 -0.00 0.07 -0.06 -0.04 2.98 2.94 2fqeA1 TYR 91 HD2 0.01 0.11 -0.15 -0.04 7.15 7.07 2fqeA1 TYR 91 HE2 0.00 -0.03 -0.10 -0.04 6.85 6.68 2fqeA1 ASN 92 H 0.03 0.77 0.24 -0.55 8.53 9.02 2fqeA1 ASN 92 HA 0.00 0.02 0.83 -0.75 4.76 4.86 2fqeA1 ASN 92 HB2 -0.01 -0.03 -0.04 -0.04 2.88 2.76 2fqeA1 ASN 92 HB3 -0.02 0.19 0.14 -0.04 2.79 3.06 2fqeA1 ASN 92 HD21 -0.07 0.37 -0.03 -0.04 7.03 7.25 2fqeA1 ASN 92 HD22 -0.03 0.39 -0.32 -0.04 7.74 7.74 2fqeA1 GLN 93 H -0.04 0.61 0.41 -0.55 8.47 8.90 2fqeA1 GLN 93 HA -0.04 0.13 0.88 -0.75 4.36 4.57 2fqeA1 GLN 93 HB2 -0.03 0.12 0.07 -0.04 2.15 2.27 2fqeA1 GLN 93 HB3 -0.04 -0.07 0.20 -0.04 2.02 2.07 2fqeA1 GLN 93 HG2 0.05 -0.05 -0.33 -0.04 2.40 2.03 2fqeA1 GLN 93 HG3 -0.01 -0.05 -0.06 -0.04 2.39 2.22 2fqeA1 GLN 93 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2fqeA1 GLN 93 HE22 0.06 -0.00 -0.25 -0.04 7.69 7.46 2fqeA1 LEU 94 H -0.18 0.01 -0.09 -0.55 8.37 7.57 2fqeA1 LEU 94 HA -0.31 0.10 0.75 -0.75 4.35 4.13 2fqeA1 LEU 94 HB2 -0.31 0.21 0.00 -0.04 1.64 1.50 2fqeA1 LEU 94 HB3 -0.54 -0.16 0.12 -0.04 1.64 1.02 2fqeA1 LEU 94 HG -0.45 -0.00 -0.20 -0.04 1.64 0.95 2fqeA1 LEU 94 HD13 -0.69 0.01 -0.12 -0.04 0.93 0.09 2fqeA1 LEU 94 HD23 -1.40 0.01 -0.16 -0.04 0.89 -0.70 2fqeA1 THR 95 H -0.18 0.12 0.11 -0.55 8.28 7.77 2fqeA1 THR 95 HA -0.06 0.25 0.86 -0.75 4.39 4.68 2fqeA1 THR 95 HB -0.02 0.00 0.17 -0.04 4.32 4.43 2fqeA1 THR 95 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.08 2fqeA1 GLU 96 H -0.16 0.06 -0.09 -0.55 8.60 7.86 2fqeA1 GLU 96 HA -0.02 0.20 0.73 -0.75 4.29 4.45 2fqeA1 GLU 96 HB2 0.03 -0.02 0.13 -0.04 2.09 2.18 2fqeA1 GLU 96 HB3 0.03 0.01 -0.04 -0.04 1.99 1.95 2fqeA1 GLU 96 HG2 -0.11 -0.14 -0.03 -0.04 2.34 2.02 2fqeA1 GLU 96 HG3 -0.03 0.20 -0.23 -0.04 2.34 2.24 2fqeA1 GLU 97 H 0.00 0.07 0.10 -0.55 8.60 8.24 2fqeA1 GLU 97 HA -0.01 0.23 0.41 -0.75 4.29 4.17 2fqeA1 GLU 97 HB2 0.03 -0.06 0.05 -0.04 2.09 2.07 2fqeA1 GLU 97 HB3 0.03 0.03 -0.08 -0.04 1.99 1.92 2fqeA1 GLU 97 HG2 0.01 0.04 -0.08 -0.04 2.34 2.27 2fqeA1 GLU 97 HG3 0.01 -0.03 0.04 -0.04 2.34 2.31 2fqeA1 THR 98 H 0.00 0.50 0.28 -0.55 8.28 8.52 2fqeA1 THR 98 HA 0.05 0.01 0.41 -0.75 4.39 4.10 2fqeA1 THR 98 HB -0.03 0.10 -0.19 -0.04 4.32 4.16 2fqeA1 THR 98 HG23 -0.00 0.02 -0.18 -0.04 1.22 1.01 2fqeA1 THR 99 H 0.08 0.11 0.15 -0.55 8.28 8.07 2fqeA1 THR 99 HA 0.03 0.33 0.57 -0.75 4.39 4.57 2fqeA1 THR 99 HB 0.05 0.13 -0.17 -0.04 4.32 4.29 2fqeA1 THR 99 HG23 0.07 -0.02 -0.62 -0.04 1.22 0.61 2fqeA1 LEU 100 H -0.02 0.27 -0.00 -0.55 8.37 8.07 2fqeA1 LEU 100 HA -0.09 0.16 0.77 -0.75 4.35 4.43 2fqeA1 LEU 100 HB2 -0.09 -0.05 -0.29 -0.04 1.64 1.17 2fqeA1 LEU 100 HB3 -0.25 0.01 -0.01 -0.04 1.64 1.34 2fqeA1 LEU 100 HG -0.32 0.02 -0.22 -0.04 1.64 1.07 2fqeA1 LEU 100 HD13 -0.44 -0.01 -0.22 -0.04 0.93 0.22 2fqeA1 LEU 100 HD23 -1.72 0.02 -0.44 -0.04 0.89 -1.30 2fqeA1 HIS 101 H -0.17 0.64 0.16 -0.55 8.41 8.49 2fqeA1 HIS 101 HA -0.17 0.38 0.73 -0.75 4.63 4.82 2fqeA1 HIS 101 HB2 -0.01 0.10 -0.15 -0.04 3.26 3.16 2fqeA1 HIS 101 HB3 -0.33 0.10 0.01 -0.04 3.20 2.93 2fqeA1 HIS 101 HD2 -0.36 0.02 -0.17 -0.04 6.97 6.42 2fqeA1 HIS 101 HE1 -0.57 -0.10 -0.05 -0.04 7.75 6.98 2fqeA1 TRP 102 H -0.05 0.32 0.09 -0.55 7.97 7.79 2fqeA1 TRP 102 HA -0.26 0.19 0.83 -0.75 4.62 4.63 2fqeA1 TRP 102 HB2 -0.18 -0.05 0.14 -0.04 3.23 3.10 2fqeA1 TRP 102 HB3 -0.15 -0.01 -0.05 -0.04 3.23 2.97 2fqeA1 TRP 102 HD1 -0.11 0.18 0.03 -0.04 7.22 7.28 2fqeA1 TRP 102 HE1 -0.15 0.02 -0.10 -0.04 10.20 9.93 2fqeA1 TRP 102 HE3 -0.13 0.04 -0.24 -0.04 7.59 7.21 2fqeA1 TRP 102 HZ2 -0.27 -0.03 -0.16 -0.04 7.44 6.94 2fqeA1 TRP 102 HZ3 -0.54 0.01 -0.21 -0.04 7.13 6.35 2fqeA1 TRP 102 HH2 -0.52 -0.04 -0.19 -0.04 7.19 6.40 2fqeA1 HIS 103 H -0.52 0.47 0.13 -0.55 8.41 7.95 2fqeA1 HIS 103 HA -0.41 -0.04 0.37 -0.75 4.63 3.80 2fqeA1 HIS 103 HB2 -0.79 0.01 -0.05 -0.04 3.26 2.39 2fqeA1 HIS 103 HB3 -1.00 -0.01 0.06 -0.04 3.20 2.22 2fqeA1 HIS 103 HD2 0.08 -0.02 -0.48 -0.04 6.97 6.51 2fqeA1 HIS 103 HE1 -0.67 -0.01 -0.09 -0.04 7.75 6.94 2fqeA1 GLY 104 H 0.03 0.14 0.25 -0.55 8.43 8.30 2fqeA1 GLY 104 HA2 0.13 0.04 0.30 -0.51 4.01 3.98 2fqeA1 GLY 104 HA3 0.17 0.19 0.69 -0.51 4.01 4.56 2fqeA1 LEU 105 H 0.02 0.41 -0.19 -0.55 8.37 8.07 2fqeA1 LEU 105 HA -0.04 0.09 0.49 -0.75 4.35 4.14 2fqeA1 LEU 105 HB2 0.04 0.17 0.03 -0.04 1.64 1.84 2fqeA1 LEU 105 HB3 -0.10 -0.05 -0.24 -0.04 1.64 1.20 2fqeA1 LEU 105 HG -0.10 -0.02 -0.17 -0.04 1.64 1.30 2fqeA1 LEU 105 HD13 0.10 0.00 -0.37 -0.04 0.93 0.62 2fqeA1 LEU 105 HD23 -0.30 -0.01 -0.17 -0.04 0.89 0.37 2fqeA1 GLU 106 H -0.08 0.18 -0.01 -0.55 8.60 8.15 2fqeA1 GLU 106 HA -0.00 0.09 0.43 -0.75 4.29 4.06 2fqeA1 GLU 106 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.13 2fqeA1 GLU 106 HB3 0.14 -0.01 0.04 -0.04 1.99 2.12 2fqeA1 GLU 106 HG2 -0.06 -0.03 -0.16 -0.04 2.34 2.04 2fqeA1 GLU 106 HG3 -0.09 0.09 -0.15 -0.04 2.34 2.15 2fqeA1 VAL 107 H -0.03 0.37 0.03 -0.55 8.24 8.06 2fqeA1 VAL 107 HA -0.51 0.15 0.71 -0.75 4.13 3.73 2fqeA1 VAL 107 HB -0.15 0.02 -0.00 -0.04 2.12 1.95 2fqeA1 VAL 107 HG13 -0.26 -0.04 -0.35 -0.04 0.97 0.28 2fqeA1 VAL 107 HG23 0.01 0.06 -0.22 -0.04 0.95 0.76 2fqeA1 PRO 108 HA 0.14 0.18 0.52 -0.51 4.44 4.77 2fqeA1 PRO 108 HB2 -0.04 -0.14 0.07 -0.04 2.28 2.13 2fqeA1 PRO 108 HB3 0.01 0.05 0.23 -0.04 2.02 2.26 2fqeA1 PRO 108 HG2 -0.04 0.05 0.13 -0.04 2.03 2.13 2fqeA1 PRO 108 HG3 0.05 0.04 0.14 -0.04 2.03 2.22 2fqeA1 PRO 108 HD2 -0.13 0.11 0.21 -0.04 3.68 3.83 2fqeA1 PRO 108 HD3 -0.27 0.18 0.22 -0.04 3.65 3.74 2fqeA1 GLY 109 H -0.28 0.62 0.46 -0.55 8.43 8.67 2fqeA1 GLY 109 HA2 -0.20 0.03 0.36 -0.51 4.01 3.69 2fqeA1 GLY 109 HA3 -0.41 0.23 0.47 -0.51 4.01 3.79 2fqeA1 GLU 110 H -0.10 0.05 -0.24 -0.55 8.60 7.76 2fqeA1 GLU 110 HA -0.33 0.09 0.37 -0.75 4.29 3.67 2fqeA1 GLU 110 HB2 -0.11 -0.03 0.05 -0.04 2.09 1.96 2fqeA1 GLU 110 HB3 -0.19 0.05 -0.01 -0.04 1.99 1.80 2fqeA1 GLU 110 HG2 -0.11 0.02 0.03 -0.04 2.34 2.24 2fqeA1 GLU 110 HG3 -0.18 0.03 0.03 -0.04 2.34 2.18 2fqeA1 VAL 111 H -0.05 0.41 -0.33 -0.55 8.24 7.73 2fqeA1 VAL 111 HA -0.01 0.23 0.93 -0.75 4.13 4.52 2fqeA1 VAL 111 HB -0.04 -0.02 0.08 -0.04 2.12 2.09 2fqeA1 VAL 111 HG13 -0.09 0.02 -0.05 -0.04 0.97 0.81 2fqeA1 VAL 111 HG23 -0.09 0.03 -0.07 -0.04 0.95 0.78 2fqeA1 ASP 112 H 0.05 0.40 -0.30 -0.55 8.40 7.99 2fqeA1 ASP 112 HA 0.24 0.06 0.23 -0.75 4.63 4.41 2fqeA1 ASP 112 HB2 0.24 0.09 -0.06 -0.04 2.71 2.94 2fqeA1 ASP 112 HB3 0.14 0.10 0.07 -0.04 2.70 2.97 2fqeA1 GLY 113 H 0.08 0.12 -0.25 -0.55 8.43 7.83 2fqeA1 GLY 113 HA2 0.05 0.01 0.18 -0.51 4.01 3.75 2fqeA1 GLY 113 HA3 0.06 0.40 0.05 -0.51 4.01 4.01 2fqeA1 GLY 114 H 0.03 0.05 -0.26 -0.55 8.43 7.70 2fqeA1 GLY 114 HA2 -0.34 0.16 0.50 -0.51 4.01 3.82 2fqeA1 GLY 114 HA3 -0.17 0.07 0.23 -0.51 4.01 3.63 2fqeA1 PRO 115 HA 0.11 0.11 0.16 -0.51 4.44 4.30 2fqeA1 PRO 115 HB2 0.19 0.01 -0.06 -0.04 2.28 2.39 2fqeA1 PRO 115 HB3 0.21 0.00 0.05 -0.04 2.02 2.25 2fqeA1 PRO 115 HG2 0.11 0.04 -0.04 -0.04 2.03 2.10 2fqeA1 PRO 115 HG3 -0.05 0.04 -0.04 -0.04 2.03 1.93 2fqeA1 PRO 115 HD2 -0.23 0.10 0.10 -0.04 3.68 3.60 2fqeA1 PRO 115 HD3 -0.26 0.18 0.10 -0.04 3.65 3.63 2fqeA1 GLN 116 H 0.03 0.07 -0.59 -0.55 8.47 7.42 2fqeA1 GLN 116 HA 0.01 0.12 0.64 -0.75 4.36 4.38 2fqeA1 GLN 116 HB2 0.02 -0.05 -0.02 -0.04 2.15 2.06 2fqeA1 GLN 116 HB3 -0.07 0.13 0.17 -0.04 2.02 2.21 2fqeA1 GLN 116 HG2 -0.07 0.00 0.01 -0.04 2.40 2.30 2fqeA1 GLN 116 HG3 0.01 -0.12 -0.10 -0.04 2.39 2.13 2fqeA1 GLN 116 HE21 -0.13 0.33 0.11 -0.04 6.97 7.24 2fqeA1 GLN 116 HE22 -0.12 -0.07 0.03 -0.04 7.69 7.49 2fqeA1 GLY 117 H 0.06 0.75 -0.36 -0.55 8.43 8.33 2fqeA1 GLY 117 HA2 0.09 0.15 0.47 -0.51 4.01 4.21 2fqeA1 GLY 117 HA3 0.05 -0.09 0.25 -0.51 4.01 3.72 2fqeA1 ILE 118 H 0.05 0.30 -0.48 -0.55 8.25 7.56 2fqeA1 ILE 118 HA 0.03 0.06 0.18 -0.75 4.18 3.70 2fqeA1 ILE 118 HB 0.02 0.00 0.05 -0.04 1.89 1.92 2fqeA1 ILE 118 HG12 0.04 0.08 -0.09 -0.04 1.49 1.48 2fqeA1 ILE 118 HG13 0.02 -0.04 -0.02 -0.04 1.21 1.13 2fqeA1 ILE 118 HG23 0.01 -0.03 -0.25 -0.04 0.93 0.62 2fqeA1 ILE 118 HD13 0.05 -0.02 -0.11 -0.04 0.88 0.75 2fqeA1 ILE 119 H 0.02 0.66 0.32 -0.55 8.25 8.70 2fqeA1 ILE 119 HA -0.01 0.18 0.73 -0.75 4.18 4.33 2fqeA1 ILE 119 HB -0.00 -0.09 0.05 -0.04 1.89 1.80 2fqeA1 ILE 119 HG12 -0.01 0.01 -0.11 -0.04 1.49 1.34 2fqeA1 ILE 119 HG13 0.01 0.19 -0.15 -0.04 1.21 1.22 2fqeA1 ILE 119 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.69 2fqeA1 ILE 119 HD13 -0.00 -0.04 -0.18 -0.04 0.88 0.61 2fqeA1 PRO 120 HA -0.01 0.04 0.34 -0.51 4.44 4.30 2fqeA1 PRO 120 HB2 -0.01 0.02 -0.11 -0.04 2.28 2.14 2fqeA1 PRO 120 HB3 -0.01 0.03 0.02 -0.04 2.02 2.03 2fqeA1 PRO 120 HG2 -0.01 0.02 0.01 -0.04 2.03 2.02 2fqeA1 PRO 120 HG3 -0.00 0.04 -0.03 -0.04 2.03 1.99 2fqeA1 PRO 120 HD2 -0.01 0.04 0.06 -0.04 3.68 3.72 2fqeA1 PRO 120 HD3 -0.00 0.32 -0.00 -0.04 3.65 3.93 2fqeA1 PRO 121 HA -0.05 0.11 0.42 -0.51 4.44 4.42 2fqeA1 PRO 121 HB2 -0.03 0.05 -0.06 -0.04 2.28 2.20 2fqeA1 PRO 121 HB3 -0.06 -0.08 -0.48 -0.04 2.02 1.37 2fqeA1 PRO 121 HG2 -0.01 0.01 0.02 -0.04 2.03 2.01 2fqeA1 PRO 121 HG3 -0.02 0.05 -0.21 -0.04 2.03 1.81 2fqeA1 PRO 121 HD2 -0.01 0.04 0.12 -0.04 3.68 3.79 2fqeA1 PRO 121 HD3 -0.02 0.05 -0.18 -0.04 3.65 3.46 2fqeA1 GLY 122 H -0.02 0.75 0.38 -0.55 8.43 8.98 2fqeA1 GLY 122 HA2 0.00 -0.03 0.39 -0.51 4.01 3.87 2fqeA1 GLY 122 HA3 -0.00 0.05 0.71 -0.51 4.01 4.25 2fqeA1 GLY 123 H -0.00 0.53 -0.13 -0.55 8.43 8.28 2fqeA1 GLY 123 HA2 0.01 0.07 0.58 -0.51 4.01 4.16 2fqeA1 GLY 123 HA3 -0.01 0.02 0.21 -0.51 4.01 3.73 2fqeA1 LYS 124 H -0.03 0.18 0.21 -0.55 8.42 8.23 2fqeA1 LYS 124 HA -0.20 0.35 1.10 -0.75 4.32 4.82 2fqeA1 LYS 124 HB2 -0.11 0.01 -0.07 -0.04 1.87 1.65 2fqeA1 LYS 124 HB3 -0.08 -0.04 0.12 -0.04 1.79 1.74 2fqeA1 LYS 124 HG2 -0.28 -0.01 -0.33 -0.04 1.46 0.80 2fqeA1 LYS 124 HG3 -0.93 -0.00 -0.17 -0.04 1.46 0.32 2fqeA1 LYS 124 HD2 0.02 0.00 -0.08 -0.04 1.69 1.59 2fqeA1 LYS 124 HD3 -0.07 -0.01 -0.07 -0.04 1.68 1.49 2fqeA1 LYS 124 HE2 -0.13 -0.02 -0.13 -0.04 2.99 2.68 2fqeA1 LYS 124 HE3 -0.22 -0.02 -0.12 -0.04 2.99 2.57 2fqeA1 ARG 125 H -0.17 0.72 0.39 -0.55 8.46 8.85 2fqeA1 ARG 125 HA -0.08 0.13 0.82 -0.75 4.34 4.45 2fqeA1 ARG 125 HB2 -0.05 -0.02 0.06 -0.04 1.90 1.85 2fqeA1 ARG 125 HB3 -0.05 0.03 0.03 -0.04 1.80 1.78 2fqeA1 ARG 125 HG2 -0.04 -0.10 -0.28 -0.04 1.67 1.22 2fqeA1 ARG 125 HG3 -0.02 0.15 -0.01 -0.04 1.67 1.75 2fqeA1 ARG 125 HD2 -0.03 -0.04 0.11 -0.04 3.22 3.21 2fqeA1 ARG 125 HD3 -0.05 0.20 0.29 -0.04 3.22 3.63 2fqeA1 SER 126 H -0.07 0.20 0.19 -0.55 8.46 8.24 2fqeA1 SER 126 HA -0.07 0.40 1.22 -0.75 4.49 5.29 2fqeA1 SER 126 HB2 -0.06 -0.03 0.06 -0.04 3.95 3.88 2fqeA1 SER 126 HB3 -0.06 0.01 -0.07 -0.04 3.93 3.76 2fqeA1 VAL 127 H -0.04 0.57 0.36 -0.55 8.24 8.58 2fqeA1 VAL 127 HA -0.06 0.17 0.97 -0.75 4.13 4.46 2fqeA1 VAL 127 HB -0.05 0.02 -0.00 -0.04 2.12 2.05 2fqeA1 VAL 127 HG13 0.01 0.02 -0.14 -0.04 0.97 0.82 2fqeA1 VAL 127 HG23 0.10 0.01 -0.03 -0.04 0.95 1.00 2fqeA1 THR 128 H -0.09 0.17 0.14 -0.55 8.28 7.95 2fqeA1 THR 128 HA -0.13 0.31 1.14 -0.75 4.39 4.96 2fqeA1 THR 128 HB -0.09 -0.04 0.13 -0.04 4.32 4.28 2fqeA1 THR 128 HG23 -0.09 -0.01 -0.21 -0.04 1.22 0.86 2fqeA1 LEU 129 H -0.22 0.72 0.30 -0.55 8.37 8.62 2fqeA1 LEU 129 HA -0.28 0.16 0.91 -0.75 4.35 4.39 2fqeA1 LEU 129 HB2 -0.39 -0.03 0.15 -0.04 1.64 1.33 2fqeA1 LEU 129 HB3 -0.45 0.01 -0.05 -0.04 1.64 1.11 2fqeA1 LEU 129 HG -0.56 0.01 -0.16 -0.04 1.64 0.89 2fqeA1 LEU 129 HD13 -1.61 0.01 -0.14 -0.04 0.93 -0.85 2fqeA1 LEU 129 HD23 -0.65 0.04 -0.25 -0.04 0.89 -0.01 2fqeA1 ASN 130 H -0.17 0.23 0.00 -0.55 8.53 8.04 2fqeA1 ASN 130 HA -0.11 0.00 0.80 -0.75 4.76 4.69 2fqeA1 ASN 130 HB2 -0.08 0.00 0.01 -0.04 2.88 2.77 2fqeA1 ASN 130 HB3 -0.08 0.00 0.18 -0.04 2.79 2.85 2fqeA1 ASN 130 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.92 2fqeA1 ASN 130 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 2fqeA1 VAL 131 H -0.13 0.46 0.00 -0.55 8.24 8.03 2fqeA1 VAL 131 HA -0.15 0.05 0.12 -0.75 4.13 3.40 2fqeA1 VAL 131 HB -0.10 0.05 0.07 -0.04 2.12 2.11 2fqeA1 VAL 131 HG13 -0.10 -0.01 -0.22 -0.04 0.97 0.59 2fqeA1 VAL 131 HG23 -0.17 0.03 -0.03 -0.04 0.95 0.75 2fqeA1 ASP 132 H -0.08 0.21 0.07 -0.55 8.40 8.06 2fqeA1 ASP 132 HA -0.05 0.01 0.75 -0.75 4.63 4.60 2fqeA1 ASP 132 HB2 -0.01 0.04 -0.22 -0.04 2.71 2.48 2fqeA1 ASP 132 HB3 0.06 0.06 0.16 -0.04 2.70 2.94 2fqeA1 GLN 133 H -0.07 0.32 0.11 -0.55 8.47 8.28 2fqeA1 GLN 133 HA -0.15 0.12 0.57 -0.75 4.36 4.15 2fqeA1 GLN 133 HB2 -0.22 0.12 0.12 -0.04 2.15 2.14 2fqeA1 GLN 133 HB3 -0.12 0.03 -0.10 -0.04 2.02 1.79 2fqeA1 GLN 133 HG2 -0.09 -0.24 -0.13 -0.04 2.40 1.90 2fqeA1 GLN 133 HG3 -0.10 0.30 -0.27 -0.04 2.39 2.28 2fqeA1 GLN 133 HE21 -0.07 0.44 0.05 -0.04 6.97 7.36 2fqeA1 GLN 133 HE22 -0.11 0.12 -0.07 -0.04 7.69 7.59 2fqeA1 PRO 134 HA -0.04 -0.11 0.42 -0.51 4.44 4.19 2fqeA1 PRO 134 HB2 -0.05 0.27 0.06 -0.04 2.28 2.52 2fqeA1 PRO 134 HB3 0.01 -0.07 0.15 -0.04 2.02 2.07 2fqeA1 PRO 134 HG2 -0.29 0.11 0.10 -0.04 2.03 1.91 2fqeA1 PRO 134 HG3 -0.09 -0.03 0.09 -0.04 2.03 1.97 2fqeA1 PRO 134 HD2 -0.38 0.22 0.20 -0.04 3.68 3.68 2fqeA1 PRO 134 HD3 -0.28 0.09 0.22 -0.04 3.65 3.64 2fqeA1 ALA 135 H -0.01 -0.10 0.10 -0.55 8.40 7.85 2fqeA1 ALA 135 HA -0.01 0.10 0.24 -0.75 4.34 3.92 2fqeA1 ALA 135 HB3 0.01 -0.05 0.14 -0.04 1.41 1.47 2fqeA1 ALA 136 H 0.01 0.39 0.31 -0.55 8.40 8.56 2fqeA1 ALA 136 HA 0.04 -0.01 0.43 -0.75 4.34 4.05 2fqeA1 ALA 136 HB3 0.01 0.13 -0.35 -0.04 1.41 1.16 2fqeA1 THR 137 H 0.05 0.23 0.04 -0.55 8.28 8.05 2fqeA1 THR 137 HA 0.09 0.23 1.03 -0.75 4.39 4.99 2fqeA1 THR 137 HB 0.04 -0.00 0.08 -0.04 4.32 4.40 2fqeA1 THR 137 HG23 0.10 0.01 -0.12 -0.04 1.22 1.16 2fqeA1 CYS 138 H 0.13 0.42 0.14 -0.55 8.50 8.64 2fqeA1 CYS 138 HA 0.22 0.22 0.83 -0.75 4.58 5.10 2fqeA1 CYS 138 HB2 0.15 -0.12 -0.05 -0.04 2.97 2.91 2fqeA1 CYS 138 HB3 0.19 0.24 0.15 -0.04 2.97 3.51 2fqeA1 TRP 139 H 0.30 0.59 0.27 -0.55 7.97 8.58 2fqeA1 TRP 139 HA 0.10 -0.06 0.53 -0.75 4.62 4.44 2fqeA1 TRP 139 HB2 -0.06 0.27 0.31 -0.04 3.23 3.71 2fqeA1 TRP 139 HB3 -0.02 0.07 -0.12 -0.04 3.23 3.12 2fqeA1 TRP 139 HD1 -0.21 -0.02 -0.11 -0.04 7.22 6.84 2fqeA1 TRP 139 HE1 -1.44 0.16 0.02 -0.04 10.20 8.90 2fqeA1 TRP 139 HE3 -0.02 0.08 0.02 -0.04 7.59 7.63 2fqeA1 TRP 139 HZ2 -0.31 -0.03 -0.01 -0.04 7.44 7.04 2fqeA1 TRP 139 HZ3 -0.02 0.04 -0.00 -0.04 7.13 7.10 2fqeA1 TRP 139 HH2 -0.13 0.01 -0.06 -0.04 7.19 6.98 2fqeA1 PHE 140 H -0.08 0.60 0.21 -0.55 8.34 8.51 2fqeA1 PHE 140 HA -0.62 0.23 0.88 -0.75 4.62 4.35 2fqeA1 PHE 140 HB2 -1.01 0.07 -0.08 -0.04 3.15 2.08 2fqeA1 PHE 140 HB3 -0.47 -0.04 -0.23 -0.04 3.06 2.28 2fqeA1 PHE 140 HD2 -0.44 -0.00 -0.45 -0.04 7.28 6.35 2fqeA1 PHE 140 HE2 -0.89 0.07 -0.15 -0.04 7.38 6.37 2fqeA1 PHE 140 HZ -0.16 0.02 -0.09 -0.04 7.32 7.05 2fqeA1 HIS 141 H -0.48 0.57 0.30 -0.55 8.41 8.25 2fqeA1 HIS 141 HA 0.09 0.06 0.42 -0.75 4.63 4.44 2fqeA1 HIS 141 HB2 -0.02 0.11 0.16 -0.04 3.26 3.48 2fqeA1 HIS 141 HB3 -0.24 0.08 -0.08 -0.04 3.20 2.92 2fqeA1 HIS 141 HD2 -2.86 -0.01 -0.24 -0.04 6.97 3.81 2fqeA1 HIS 141 HE1 -0.08 -0.07 -0.11 -0.04 7.75 7.44 2fqeA1 PRO 142 HA 0.12 0.44 0.50 -0.51 4.44 4.99 2fqeA1 PRO 142 HB2 0.10 -0.09 -0.03 -0.04 2.28 2.21 2fqeA1 PRO 142 HB3 0.13 -0.03 0.14 -0.04 2.02 2.22 2fqeA1 PRO 142 HG2 0.13 -0.03 -0.15 -0.04 2.03 1.94 2fqeA1 PRO 142 HG3 0.18 0.04 0.00 -0.04 2.03 2.21 2fqeA1 PRO 142 HD2 0.18 0.14 0.16 -0.04 3.68 4.12 2fqeA1 PRO 142 HD3 0.28 0.21 0.11 -0.04 3.65 4.21 2fqeA1 HIS 143 H 0.14 0.09 -0.04 -0.55 8.41 8.06 2fqeA1 HIS 143 HA 0.04 0.16 0.54 -0.75 4.63 4.61 2fqeA1 HIS 143 HB2 0.01 0.14 -0.19 -0.04 3.26 3.18 2fqeA1 HIS 143 HB3 0.00 -0.10 -0.04 -0.04 3.20 3.02 2fqeA1 HIS 143 HD2 -0.26 0.05 -0.14 -0.04 6.97 6.57 2fqeA1 HIS 143 HE1 -0.64 -0.02 -0.11 -0.04 7.75 6.94 2fqeA1 GLN 144 H 0.08 0.09 -0.13 -0.55 8.47 7.97 2fqeA1 GLN 144 HA 0.11 0.10 0.26 -0.75 4.36 4.07 2fqeA1 GLN 144 HB2 0.08 -0.03 -0.02 -0.04 2.15 2.14 2fqeA1 GLN 144 HB3 0.06 -0.07 -0.15 -0.04 2.02 1.82 2fqeA1 GLN 144 HG2 0.07 0.07 -0.14 -0.04 2.40 2.36 2fqeA1 GLN 144 HG3 0.09 0.13 -0.31 -0.04 2.39 2.26 2fqeA1 GLN 144 HE21 0.07 -0.01 -0.09 -0.04 6.97 6.89 2fqeA1 GLN 144 HE22 0.09 0.05 -0.07 -0.04 7.69 7.72 2fqeA1 HIS 145 H 0.20 0.18 0.11 -0.55 8.41 8.37 2fqeA1 HIS 145 HA 0.10 0.04 0.37 -0.75 4.63 4.39 2fqeA1 HIS 145 HB2 0.13 0.04 0.12 -0.04 3.26 3.51 2fqeA1 HIS 145 HB3 0.08 -0.00 0.14 -0.04 3.20 3.37 2fqeA1 HIS 145 HD2 0.08 -0.02 -0.10 -0.04 6.97 6.88 2fqeA1 HIS 145 HE1 0.31 0.08 -0.05 -0.04 7.75 8.04 2fqeA1 GLY 146 H -0.21 0.16 0.19 -0.55 8.43 8.02 2fqeA1 GLY 146 HA2 -0.13 0.16 0.48 -0.51 4.01 4.00 2fqeA1 GLY 146 HA3 -0.18 0.11 0.39 -0.51 4.01 3.82 2fqeA1 LYS 147 H -0.02 0.49 -0.54 -0.55 8.42 7.80 2fqeA1 LYS 147 HA -0.02 0.14 0.84 -0.75 4.32 4.53 2fqeA1 LYS 147 HB2 0.04 0.02 -0.20 -0.04 1.87 1.68 2fqeA1 LYS 147 HB3 0.01 -0.07 0.06 -0.04 1.79 1.75 2fqeA1 LYS 147 HG2 0.03 0.02 -0.14 -0.04 1.46 1.33 2fqeA1 LYS 147 HG3 0.03 0.17 -0.32 -0.04 1.46 1.30 2fqeA1 LYS 147 HD2 0.06 0.02 -0.08 -0.04 1.69 1.65 2fqeA1 LYS 147 HD3 0.06 -0.04 -0.05 -0.04 1.68 1.61 2fqeA1 LYS 147 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.96 2fqeA1 LYS 147 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.93 2fqeA1 THR 148 H -0.06 0.18 -0.06 -0.55 8.28 7.79 2fqeA1 THR 148 HA -0.06 0.02 0.22 -0.75 4.39 3.82 2fqeA1 THR 148 HB -0.16 -0.04 -0.00 -0.04 4.32 4.08 2fqeA1 THR 148 HG23 -0.24 0.08 -0.15 -0.04 1.22 0.86 2fqeA1 GLY 149 H -0.08 0.11 -0.23 -0.55 8.43 7.68 2fqeA1 GLY 149 HA2 -0.11 0.12 0.38 -0.51 4.01 3.90 2fqeA1 GLY 149 HA3 -0.03 0.00 0.13 -0.51 4.01 3.60 2fqeA1 ARG 150 H -0.37 0.10 -0.34 -0.55 8.46 7.29 2fqeA1 ARG 150 HA -1.91 0.04 0.35 -0.75 4.34 2.06 2fqeA1 ARG 150 HB2 -0.56 -0.05 -0.01 -0.04 1.90 1.23 2fqeA1 ARG 150 HB3 -0.30 0.08 0.06 -0.04 1.80 1.60 2fqeA1 ARG 150 HG2 -0.39 0.05 -0.30 -0.04 1.67 0.99 2fqeA1 ARG 150 HG3 -0.66 -0.02 -0.05 -0.04 1.67 0.89 2fqeA1 ARG 150 HD2 -0.09 -0.03 -0.05 -0.04 3.22 3.00 2fqeA1 ARG 150 HD3 -0.08 0.01 -0.05 -0.04 3.22 3.06 2fqeA1 GLN 151 H -0.22 0.50 -0.17 -0.55 8.47 8.04 2fqeA1 GLN 151 HA -0.25 0.03 0.35 -0.75 4.36 3.74 2fqeA1 GLN 151 HB2 0.03 0.03 0.09 -0.04 2.15 2.26 2fqeA1 GLN 151 HB3 0.22 -0.01 0.04 -0.04 2.02 2.22 2fqeA1 GLN 151 HG2 0.32 -0.03 -0.03 -0.04 2.40 2.61 2fqeA1 GLN 151 HG3 0.05 0.20 0.02 -0.04 2.39 2.62 2fqeA1 GLN 151 HE21 0.09 0.45 0.13 -0.04 6.97 7.60 2fqeA1 GLN 151 HE22 0.22 -0.06 -0.04 -0.04 7.69 7.77 2fqeA1 VAL 152 H -0.16 0.51 -0.09 -0.55 8.24 7.95 2fqeA1 VAL 152 HA 0.01 0.20 0.67 -0.75 4.13 4.25 2fqeA1 VAL 152 HB -0.08 -0.04 0.15 -0.04 2.12 2.11 2fqeA1 VAL 152 HG13 0.09 0.02 -0.11 -0.04 0.97 0.93 2fqeA1 VAL 152 HG23 -0.04 0.04 0.08 -0.04 0.95 0.99 2fqeA1 ALA 153 H -0.41 0.50 -0.11 -0.55 8.40 7.83 2fqeA1 ALA 153 HA -0.15 0.06 0.38 -0.75 4.34 3.88 2fqeA1 ALA 153 HB3 -1.00 -0.03 0.09 -0.04 1.41 0.43 2fqeA1 MET 154 H -0.54 0.41 -0.28 -0.55 8.47 7.52 2fqeA1 MET 154 HA -0.48 0.04 0.53 -0.75 4.52 3.84 2fqeA1 MET 154 HB2 -1.13 0.08 0.12 -0.04 2.15 1.18 2fqeA1 MET 154 HB3 -1.75 -0.08 0.05 -0.04 2.03 0.21 2fqeA1 MET 154 HG2 -0.91 0.15 0.02 -0.04 2.63 1.85 2fqeA1 MET 154 HG3 -1.80 -0.09 -0.03 -0.04 2.56 0.60 2fqeA1 MET 154 HE3 -0.60 -0.02 -0.02 -0.04 2.10 1.43 2fqeA1 GLY 155 H -0.13 0.28 -0.31 -0.55 8.43 7.72 2fqeA1 GLY 155 HA2 0.04 0.01 0.23 -0.51 4.01 3.78 2fqeA1 GLY 155 HA3 0.06 0.20 1.08 -0.51 4.01 4.84 2fqeA1 LEU 156 H 0.03 0.23 0.20 -0.55 8.37 8.28 2fqeA1 LEU 156 HA -0.07 0.10 0.42 -0.75 4.35 4.04 2fqeA1 LEU 156 HB2 0.11 0.04 0.08 -0.04 1.64 1.83 2fqeA1 LEU 156 HB3 -0.03 -0.05 -0.07 -0.04 1.64 1.44 2fqeA1 LEU 156 HG 0.29 0.01 -0.14 -0.04 1.64 1.76 2fqeA1 LEU 156 HD13 0.10 -0.03 -0.09 -0.04 0.93 0.87 2fqeA1 LEU 156 HD23 -0.59 0.02 -0.37 -0.04 0.89 -0.09 2fqeA1 ALA 157 H 0.20 0.37 0.30 -0.55 8.40 8.72 2fqeA1 ALA 157 HA 0.22 0.18 0.45 -0.75 4.34 4.43 2fqeA1 ALA 157 HB3 0.32 0.03 0.07 -0.04 1.41 1.79 2fqeA1 GLY 158 H -0.55 0.59 0.32 -0.55 8.43 8.24 2fqeA1 GLY 158 HA2 -0.14 0.17 0.55 -0.51 4.01 4.08 2fqeA1 GLY 158 HA3 -1.13 0.01 0.29 -0.51 4.01 2.67 2fqeA1 LEU 159 H 0.10 0.63 0.30 -0.55 8.37 8.87 2fqeA1 LEU 159 HA 0.22 0.23 1.03 -0.75 4.35 5.08 2fqeA1 LEU 159 HB2 0.22 -0.05 0.04 -0.04 1.64 1.80 2fqeA1 LEU 159 HB3 0.21 0.04 -0.06 -0.04 1.64 1.79 2fqeA1 LEU 159 HG 0.10 -0.04 -0.30 -0.04 1.64 1.36 2fqeA1 LEU 159 HD13 0.20 -0.01 -0.10 -0.04 0.93 0.98 2fqeA1 LEU 159 HD23 0.07 0.02 -0.09 -0.04 0.89 0.86 2fqeA1 VAL 160 H 0.26 0.76 0.00 -0.55 8.24 8.71 2fqeA1 VAL 160 HA 0.21 0.28 0.85 -0.75 4.13 4.72 2fqeA1 VAL 160 HB 0.22 -0.11 -0.15 -0.04 2.12 2.04 2fqeA1 VAL 160 HG13 0.06 -0.01 -0.27 -0.04 0.97 0.71 2fqeA1 VAL 160 HG23 0.54 -0.02 -0.43 -0.04 0.95 1.00 2fqeA1 VAL 161 H 0.02 0.72 0.08 -0.55 8.24 8.51 2fqeA1 VAL 161 HA 0.05 0.23 1.00 -0.75 4.13 4.65 2fqeA1 VAL 161 HB -0.16 -0.05 0.01 -0.04 2.12 1.88 2fqeA1 VAL 161 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 2fqeA1 VAL 161 HG23 -0.06 -0.00 -0.18 -0.04 0.95 0.66 2fqeA1 ILE 162 H 0.02 0.76 0.27 -0.55 8.25 8.75 2fqeA1 ILE 162 HA -0.04 0.18 0.90 -0.75 4.18 4.47 2fqeA1 ILE 162 HB -0.01 -0.08 0.17 -0.04 1.89 1.93 2fqeA1 ILE 162 HG12 -0.04 -0.06 -0.20 -0.04 1.49 1.14 2fqeA1 ILE 162 HG13 0.01 0.03 -0.22 -0.04 1.21 0.99 2fqeA1 ILE 162 HG23 -0.05 -0.02 -0.28 -0.04 0.93 0.54 2fqeA1 ILE 162 HD13 -0.04 0.00 -0.19 -0.04 0.88 0.62 2fqeA1 GLU 163 H -0.04 0.71 0.42 -0.55 8.60 9.15 2fqeA1 GLU 163 HA -0.01 0.11 0.96 -0.75 4.29 4.60 2fqeA1 GLU 163 HB2 -0.03 0.04 0.09 -0.04 2.09 2.14 2fqeA1 GLU 163 HB3 -0.01 -0.02 0.14 -0.04 1.99 2.06 2fqeA1 GLU 163 HG2 0.00 0.04 -0.07 -0.04 2.34 2.27 2fqeA1 GLU 163 HG3 -0.03 0.02 -0.40 -0.04 2.34 1.89 2fqeA1 ASP 164 H -0.01 0.14 0.26 -0.55 8.40 8.25 2fqeA1 ASP 164 HA -0.02 0.23 0.76 -0.75 4.63 4.85 2fqeA1 ASP 164 HB2 -0.01 -0.01 0.24 -0.04 2.71 2.89 2fqeA1 ASP 164 HB3 -0.02 0.19 -0.02 -0.04 2.70 2.81 2fqeA1 ASP 165 H -0.01 0.23 0.18 -0.55 8.40 8.25 2fqeA1 ASP 165 HA -0.00 0.18 0.54 -0.75 4.63 4.59 2fqeA1 ASP 165 HB2 -0.00 0.01 0.12 -0.04 2.71 2.80 2fqeA1 ASP 165 HB3 -0.00 0.05 0.13 -0.04 2.70 2.85 2fqeA1 GLU 166 H 0.00 -0.06 -0.25 -0.55 8.60 7.75 2fqeA1 GLU 166 HA 0.01 0.23 0.67 -0.75 4.29 4.45 2fqeA1 GLU 166 HB2 0.02 0.04 0.05 -0.04 2.09 2.16 2fqeA1 GLU 166 HB3 0.02 -0.10 0.15 -0.04 1.99 2.01 2fqeA1 GLU 166 HG2 0.02 0.04 -0.22 -0.04 2.34 2.14 2fqeA1 GLU 166 HG3 0.02 0.06 -0.00 -0.04 2.34 2.38 2fqeA1 ILE 167 H 0.01 -0.03 0.03 -0.55 8.25 7.71 2fqeA1 ILE 167 HA 0.01 0.20 0.28 -0.75 4.18 3.92 2fqeA1 ILE 167 HB 0.02 -0.02 0.14 -0.04 1.89 1.99 2fqeA1 ILE 167 HG12 0.02 0.02 -0.07 -0.04 1.49 1.42 2fqeA1 ILE 167 HG13 0.02 0.06 0.08 -0.04 1.21 1.33 2fqeA1 ILE 167 HG23 0.01 -0.01 0.07 -0.04 0.93 0.97 2fqeA1 ILE 167 HD13 0.04 0.02 -0.05 -0.04 0.88 0.84 2fqeA1 LEU 168 H 0.01 0.13 -0.26 -0.55 8.37 7.70 2fqeA1 LEU 168 HA 0.01 0.11 0.44 -0.75 4.35 4.16 2fqeA1 LEU 168 HB2 0.00 0.04 0.01 -0.04 1.64 1.66 2fqeA1 LEU 168 HB3 0.01 0.03 0.06 -0.04 1.64 1.70 2fqeA1 LEU 168 HG 0.00 -0.03 0.06 -0.04 1.64 1.63 2fqeA1 LEU 168 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 2fqeA1 LEU 168 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 2fqeA1 LYS 169 H 0.01 0.24 -0.39 -0.55 8.42 7.72 2fqeA1 LYS 169 HA 0.00 0.04 0.52 -0.75 4.32 4.13 2fqeA1 LYS 169 HB2 0.00 0.22 0.12 -0.04 1.87 2.17 2fqeA1 LYS 169 HB3 0.00 -0.04 0.09 -0.04 1.79 1.80 2fqeA1 LYS 169 HG2 0.00 -0.06 0.06 -0.04 1.46 1.42 2fqeA1 LYS 169 HG3 0.00 0.07 0.11 -0.04 1.46 1.61 2fqeA1 LYS 169 HD2 0.01 -0.00 0.10 -0.04 1.69 1.75 2fqeA1 LYS 169 HD3 0.00 -0.05 0.05 -0.04 1.68 1.64 2fqeA1 LYS 169 HE2 0.00 0.06 0.07 -0.04 2.99 3.09 2fqeA1 LYS 169 HE3 0.00 -0.08 0.03 -0.04 2.99 2.91 2fqeA1 LEU 170 H 0.00 0.35 -0.41 -0.55 8.37 7.76 2fqeA1 LEU 170 HA -0.01 0.08 0.33 -0.75 4.35 4.00 2fqeA1 LEU 170 HB2 -0.00 0.14 0.15 -0.04 1.64 1.89 2fqeA1 LEU 170 HB3 -0.03 -0.02 0.05 -0.04 1.64 1.61 2fqeA1 LEU 170 HG 0.00 -0.02 0.07 -0.04 1.64 1.65 2fqeA1 LEU 170 HD13 -0.00 0.03 0.08 -0.04 0.93 1.00 2fqeA1 LEU 170 HD23 -0.01 0.03 0.05 -0.04 0.89 0.91 2fqeA1 MET 171 H 0.00 0.22 -0.28 -0.55 8.47 7.86 2fqeA1 MET 171 HA 0.01 0.01 0.28 -0.75 4.52 4.07 2fqeA1 MET 171 HB2 -0.02 0.13 0.09 -0.04 2.15 2.32 2fqeA1 MET 171 HB3 0.00 -0.04 0.13 -0.04 2.03 2.08 2fqeA1 MET 171 HG2 -0.00 0.15 -0.39 -0.04 2.63 2.34 2fqeA1 MET 171 HG3 0.00 -0.07 -0.07 -0.04 2.56 2.38 2fqeA1 MET 171 HE3 0.01 -0.03 -0.01 -0.04 2.10 2.03 2fqeA1 LEU 172 H -0.01 -0.01 -0.30 -0.55 8.37 7.51 2fqeA1 LEU 172 HA -0.06 0.29 0.68 -0.75 4.35 4.50 2fqeA1 LEU 172 HB2 0.02 -0.07 -0.06 -0.04 1.64 1.49 2fqeA1 LEU 172 HB3 0.00 0.07 0.03 -0.04 1.64 1.70 2fqeA1 LEU 172 HG -0.02 -0.04 -0.05 -0.04 1.64 1.48 2fqeA1 LEU 172 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.85 2fqeA1 LEU 172 HD23 -0.08 0.05 0.03 -0.04 0.89 0.86 2fqeA1 PRO 173 HA 0.07 -0.10 0.59 -0.51 4.44 4.49 2fqeA1 PRO 173 HB2 0.08 0.09 -0.03 -0.04 2.28 2.38 2fqeA1 PRO 173 HB3 0.10 0.06 0.09 -0.04 2.02 2.23 2fqeA1 PRO 173 HG2 0.13 0.02 -0.24 -0.04 2.03 1.91 2fqeA1 PRO 173 HG3 0.17 0.03 -0.07 -0.04 2.03 2.11 2fqeA1 PRO 173 HD2 0.01 0.09 0.12 -0.04 3.68 3.85 2fqeA1 PRO 173 HD3 -0.04 0.27 0.13 -0.04 3.65 3.97 2fqeA1 LYS 174 H 0.08 -0.05 0.15 -0.55 8.42 8.04 2fqeA1 LYS 174 HA 0.12 0.23 0.78 -0.75 4.32 4.70 2fqeA1 LYS 174 HB2 0.08 -0.05 0.08 -0.04 1.87 1.94 2fqeA1 LYS 174 HB3 0.07 0.12 -0.29 -0.04 1.79 1.64 2fqeA1 LYS 174 HG2 0.05 -0.03 -0.06 -0.04 1.46 1.38 2fqeA1 LYS 174 HG3 0.05 0.21 -0.07 -0.04 1.46 1.61 2fqeA1 LYS 174 HD2 0.08 0.04 -0.21 -0.04 1.69 1.56 2fqeA1 LYS 174 HD3 0.06 -0.00 -0.08 -0.04 1.68 1.61 2fqeA1 LYS 174 HE2 0.05 0.05 -0.05 -0.04 2.99 3.00 2fqeA1 LYS 174 HE3 0.06 0.16 0.20 -0.04 2.99 3.36 2fqeA1 GLN 175 H 0.09 -0.00 0.07 -0.55 8.47 8.08 2fqeA1 GLN 175 HA 0.13 0.17 0.72 -0.75 4.36 4.62 2fqeA1 GLN 175 HB2 0.08 -0.21 0.27 -0.04 2.15 2.24 2fqeA1 GLN 175 HB3 0.09 0.15 0.08 -0.04 2.02 2.30 2fqeA1 GLN 175 HG2 0.07 0.07 0.02 -0.04 2.40 2.51 2fqeA1 GLN 175 HG3 0.07 -0.16 0.11 -0.04 2.39 2.36 2fqeA1 GLN 175 HE21 0.05 0.54 0.22 -0.04 6.97 7.74 2fqeA1 GLN 175 HE22 0.06 -0.19 0.16 -0.04 7.69 7.68 2fqeA1 TRP 176 H 0.32 0.21 0.19 -0.55 7.97 8.14 2fqeA1 TRP 176 HA 0.03 0.22 0.37 -0.75 4.62 4.49 2fqeA1 TRP 176 HB2 0.03 0.01 0.14 -0.04 3.23 3.37 2fqeA1 TRP 176 HB3 0.03 -0.04 0.17 -0.04 3.23 3.35 2fqeA1 TRP 176 HD1 0.04 -0.06 -0.08 -0.04 7.22 7.08 2fqeA1 TRP 176 HE1 0.04 0.50 0.03 -0.04 10.20 10.72 2fqeA1 TRP 176 HE3 0.02 -0.03 -0.07 -0.04 7.59 7.47 2fqeA1 TRP 176 HZ2 0.04 0.04 -0.05 -0.04 7.44 7.43 2fqeA1 TRP 176 HZ3 0.02 -0.03 -0.16 -0.04 7.13 6.92 2fqeA1 TRP 176 HH2 0.03 -0.03 -0.09 -0.04 7.19 7.06 2fqeA1 GLY 177 H -0.71 0.59 0.31 -0.55 8.43 8.07 2fqeA1 GLY 177 HA2 -0.38 0.05 0.33 -0.51 4.01 3.50 2fqeA1 GLY 177 HA3 -0.18 0.05 0.47 -0.51 4.01 3.83 2fqeA1 ILE 178 H -0.00 0.35 -0.36 -0.55 8.25 7.69 2fqeA1 ILE 178 HA 0.11 0.28 0.86 -0.75 4.18 4.67 2fqeA1 ILE 178 HB 0.06 -0.14 0.13 -0.04 1.89 1.89 2fqeA1 ILE 178 HG12 0.03 0.08 -0.00 -0.04 1.49 1.55 2fqeA1 ILE 178 HG13 0.05 0.07 -0.40 -0.04 1.21 0.89 2fqeA1 ILE 178 HG23 0.03 0.01 -0.03 -0.04 0.93 0.90 2fqeA1 ILE 178 HD13 0.04 -0.04 -0.02 -0.04 0.88 0.82 2fqeA1 ASP 179 H 0.06 0.15 0.23 -0.55 8.40 8.29 2fqeA1 ASP 179 HA 0.09 0.34 1.03 -0.75 4.63 5.33 2fqeA1 ASP 179 HB2 0.10 0.18 0.34 -0.04 2.71 3.29 2fqeA1 ASP 179 HB3 0.08 0.11 0.09 -0.04 2.70 2.94 2fqeA1 ASP 180 H -0.01 0.29 -0.09 -0.55 8.40 8.05 2fqeA1 ASP 180 HA -0.01 0.25 0.71 -0.75 4.63 4.83 2fqeA1 ASP 180 HB2 0.10 0.04 -0.51 -0.04 2.71 2.31 2fqeA1 ASP 180 HB3 0.15 -0.12 -0.45 -0.04 2.70 2.25 2fqeA1 VAL 181 H -0.17 0.77 0.10 -0.55 8.24 8.39 2fqeA1 VAL 181 HA -0.70 0.14 1.04 -0.75 4.13 3.86 2fqeA1 VAL 181 HB -0.55 0.07 -0.09 -0.04 2.12 1.52 2fqeA1 VAL 181 HG13 -0.39 0.00 -0.55 -0.04 0.97 -0.01 2fqeA1 VAL 181 HG23 -0.42 0.04 -0.26 -0.04 0.95 0.27 2fqeA1 PRO 182 HA -0.11 0.11 0.63 -0.51 4.44 4.56 2fqeA1 PRO 182 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.20 2fqeA1 PRO 182 HB3 0.10 -0.01 0.06 -0.04 2.02 2.13 2fqeA1 PRO 182 HG2 -0.24 0.10 0.18 -0.04 2.03 2.03 2fqeA1 PRO 182 HG3 -0.18 0.06 0.10 -0.04 2.03 1.96 2fqeA1 PRO 182 HD2 -0.86 0.10 0.31 -0.04 3.68 3.18 2fqeA1 PRO 182 HD3 -1.87 0.10 0.14 -0.04 3.65 1.98 2fqeA1 VAL 183 H -0.11 0.81 0.19 -0.55 8.24 8.58 2fqeA1 VAL 183 HA -0.10 0.18 0.77 -0.75 4.13 4.23 2fqeA1 VAL 183 HB -0.19 -0.07 0.01 -0.04 2.12 1.83 2fqeA1 VAL 183 HG13 -0.11 -0.01 -0.19 -0.04 0.97 0.62 2fqeA1 VAL 183 HG23 -0.17 0.04 -0.34 -0.04 0.95 0.44 2fqeA1 ILE 184 H -0.04 0.19 0.04 -0.55 8.25 7.89 2fqeA1 ILE 184 HA -0.10 0.22 0.92 -0.75 4.18 4.47 2fqeA1 ILE 184 HB -0.00 -0.10 0.15 -0.04 1.89 1.90 2fqeA1 ILE 184 HG12 -0.07 0.06 -0.13 -0.04 1.49 1.31 2fqeA1 ILE 184 HG13 -0.02 -0.07 -0.14 -0.04 1.21 0.94 2fqeA1 ILE 184 HG23 -0.09 0.02 -0.18 -0.04 0.93 0.64 2fqeA1 ILE 184 HD13 0.04 0.01 -0.10 -0.04 0.88 0.79 2fqeA1 VAL 185 H -0.02 0.68 0.40 -0.55 8.24 8.74 2fqeA1 VAL 185 HA 0.05 0.38 0.92 -0.75 4.13 4.73 2fqeA1 VAL 185 HB 0.17 -0.06 0.14 -0.04 2.12 2.34 2fqeA1 VAL 185 HG13 0.09 0.00 -0.13 -0.04 0.97 0.89 2fqeA1 VAL 185 HG23 0.20 0.03 -0.19 -0.04 0.95 0.94 2fqeA1 GLN 186 H 0.03 0.68 0.34 -0.55 8.47 8.97 2fqeA1 GLN 186 HA -0.02 -0.01 0.74 -0.75 4.36 4.32 2fqeA1 GLN 186 HB2 0.04 -0.03 -0.11 -0.04 2.15 2.02 2fqeA1 GLN 186 HB3 0.04 0.10 -0.14 -0.04 2.02 1.99 2fqeA1 GLN 186 HG2 -0.02 -0.04 -0.48 -0.04 2.40 1.82 2fqeA1 GLN 186 HG3 -0.00 -0.11 -0.75 -0.04 2.39 1.49 2fqeA1 GLN 186 HE21 0.09 0.03 -0.15 -0.04 6.97 6.89 2fqeA1 GLN 186 HE22 0.06 0.27 -0.05 -0.04 7.69 7.93 2fqeA1 ASP 187 H -0.06 0.02 0.19 -0.55 8.40 8.00 2fqeA1 ASP 187 HA -0.04 0.40 1.15 -0.75 4.63 5.39 2fqeA1 ASP 187 HB2 -0.19 0.04 0.02 -0.04 2.71 2.54 2fqeA1 ASP 187 HB3 -0.25 0.06 0.01 -0.04 2.70 2.48 2fqeA1 LYS 188 H -0.09 0.67 0.31 -0.55 8.42 8.76 2fqeA1 LYS 188 HA -0.37 0.09 0.43 -0.75 4.32 3.72 2fqeA1 LYS 188 HB2 -0.27 0.01 -0.10 -0.04 1.87 1.47 2fqeA1 LYS 188 HB3 -0.58 0.00 -0.02 -0.04 1.79 1.15 2fqeA1 LYS 188 HG2 0.21 0.05 0.08 -0.04 1.46 1.76 2fqeA1 LYS 188 HG3 -0.02 -0.03 -0.41 -0.04 1.46 0.96 2fqeA1 LYS 188 HD2 -0.35 -0.06 -0.10 -0.04 1.69 1.14 2fqeA1 LYS 188 HD3 -0.13 0.07 0.02 -0.04 1.68 1.59 2fqeA1 LYS 188 HE2 -0.00 -0.08 -0.13 -0.04 2.99 2.74 2fqeA1 LYS 188 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 2fqeA1 LYS 189 H -0.29 0.28 0.12 -0.55 8.42 7.97 2fqeA1 LYS 189 HA -0.16 0.04 0.85 -0.75 4.32 4.29 2fqeA1 LYS 189 HB2 -0.66 0.02 -0.06 -0.04 1.87 1.13 2fqeA1 LYS 189 HB3 -0.11 0.10 0.10 -0.04 1.79 1.84 2fqeA1 LYS 189 HG2 -0.07 0.01 -0.06 -0.04 1.46 1.31 2fqeA1 LYS 189 HG3 -0.12 -0.03 0.14 -0.04 1.46 1.41 2fqeA1 LYS 189 HD2 -0.19 -0.02 0.04 -0.04 1.69 1.48 2fqeA1 LYS 189 HD3 -0.47 0.17 0.17 -0.04 1.68 1.51 2fqeA1 LYS 189 HE2 -0.49 -0.02 0.06 -0.04 2.99 2.51 2fqeA1 LYS 189 HE3 -0.05 0.02 0.02 -0.04 2.99 2.95 2fqeA1 PHE 190 H 0.16 0.21 0.16 -0.55 8.34 8.31 2fqeA1 PHE 190 HA 0.06 0.15 1.00 -0.75 4.62 5.08 2fqeA1 PHE 190 HB2 0.02 -0.03 -0.03 -0.04 3.15 3.07 2fqeA1 PHE 190 HB3 0.04 0.11 -0.19 -0.04 3.06 2.98 2fqeA1 PHE 190 HD2 0.00 0.05 -0.31 -0.04 7.28 6.98 2fqeA1 PHE 190 HE2 -0.25 0.01 -0.19 -0.04 7.38 6.91 2fqeA1 PHE 190 HZ -1.15 0.04 -0.18 -0.04 7.32 5.98 2fqeA1 SER 191 H 0.16 0.64 0.11 -0.55 8.46 8.83 2fqeA1 SER 191 HA 0.07 0.10 0.62 -0.75 4.49 4.53 2fqeA1 SER 191 HB2 0.10 -0.07 0.05 -0.04 3.95 3.98 2fqeA1 SER 191 HB3 0.06 -0.13 0.10 -0.04 3.93 3.92 2fqeA1 ALA 192 H 0.05 0.14 0.16 -0.55 8.40 8.20 2fqeA1 ALA 192 HA 0.05 0.16 0.44 -0.75 4.34 4.22 2fqeA1 ALA 192 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 2fqeA1 ASP 193 H 0.05 -0.00 -0.21 -0.55 8.40 7.69 2fqeA1 ASP 193 HA 0.04 0.16 0.48 -0.75 4.63 4.56 2fqeA1 ASP 193 HB2 0.04 0.06 0.15 -0.04 2.71 2.92 2fqeA1 ASP 193 HB3 0.04 -0.02 0.08 -0.04 2.70 2.76 2fqeA1 GLY 194 H 0.09 0.45 -0.69 -0.55 8.43 7.73 2fqeA1 GLY 194 HA2 0.08 0.06 0.20 -0.51 4.01 3.84 2fqeA1 GLY 194 HA3 0.07 0.19 0.55 -0.51 4.01 4.31 2fqeA1 GLN 195 H 0.13 -0.11 -0.29 -0.55 8.47 7.65 2fqeA1 GLN 195 HA 0.18 0.10 0.50 -0.75 4.36 4.38 2fqeA1 GLN 195 HB2 0.08 -0.12 0.01 -0.04 2.15 2.08 2fqeA1 GLN 195 HB3 0.07 0.10 0.08 -0.04 2.02 2.22 2fqeA1 GLN 195 HG2 0.08 0.01 -0.08 -0.04 2.40 2.37 2fqeA1 GLN 195 HG3 0.06 -0.01 0.02 -0.04 2.39 2.42 2fqeA1 GLN 195 HE21 0.08 -0.04 -0.06 -0.04 6.97 6.91 2fqeA1 GLN 195 HE22 0.07 0.07 -0.03 -0.04 7.69 7.75 2fqeA1 ILE 196 H 0.11 0.18 0.21 -0.55 8.25 8.19 2fqeA1 ILE 196 HA -0.21 0.14 0.59 -0.75 4.18 3.94 2fqeA1 ILE 196 HB -0.13 -0.02 0.17 -0.04 1.89 1.87 2fqeA1 ILE 196 HG12 -0.32 -0.01 0.02 -0.04 1.49 1.14 2fqeA1 ILE 196 HG13 0.10 -0.05 0.08 -0.04 1.21 1.30 2fqeA1 ILE 196 HG23 -0.18 -0.01 -0.19 -0.04 0.93 0.51 2fqeA1 ILE 196 HD13 -0.08 0.10 0.11 -0.04 0.88 0.97 2fqeA1 ASP 197 H 0.00 0.80 0.32 -0.55 8.40 8.97 2fqeA1 ASP 197 HA 0.05 0.11 0.70 -0.75 4.63 4.74 2fqeA1 ASP 197 HB2 0.07 -0.09 -0.24 -0.04 2.71 2.41 2fqeA1 ASP 197 HB3 0.08 -0.00 -0.24 -0.04 2.70 2.50 2fqeA1 TYR 198 H -0.01 0.32 -0.02 -0.55 8.29 8.04 2fqeA1 TYR 198 HA -0.39 0.15 0.84 -0.75 4.56 4.40 2fqeA1 TYR 198 HB2 -0.92 0.06 -0.12 -0.04 3.06 2.04 2fqeA1 TYR 198 HB3 -0.46 0.02 0.00 -0.04 2.98 2.51 2fqeA1 TYR 198 HD2 -1.72 0.03 -0.23 -0.04 7.15 5.19 2fqeA1 TYR 198 HE2 -0.34 -0.03 -0.20 -0.04 6.85 6.24 2fqeA1 GLN 199 H -0.83 0.26 0.13 -0.55 8.47 7.48 2fqeA1 GLN 199 HA -0.22 0.15 0.47 -0.75 4.36 4.01 2fqeA1 GLN 199 HB2 -0.10 -0.02 -0.11 -0.04 2.15 1.88 2fqeA1 GLN 199 HB3 -0.09 0.13 -0.09 -0.04 2.02 1.93 2fqeA1 GLN 199 HG2 -0.13 -0.13 -0.04 -0.04 2.40 2.05 2fqeA1 GLN 199 HG3 -0.08 0.00 -0.10 -0.04 2.39 2.18 2fqeA1 GLN 199 HE21 0.05 0.14 -0.36 -0.04 6.97 6.76 2fqeA1 GLN 199 HE22 -0.03 0.02 -0.30 -0.04 7.69 7.34 2fqeA1 LEU 200 H -0.04 0.25 0.01 -0.55 8.37 8.03 2fqeA1 LEU 200 HA -0.11 0.10 0.79 -0.75 4.35 4.38 2fqeA1 LEU 200 HB2 0.16 -0.03 0.04 -0.04 1.64 1.77 2fqeA1 LEU 200 HB3 0.16 0.04 0.19 -0.04 1.64 1.99 2fqeA1 LEU 200 HG 0.18 -0.02 -0.14 -0.04 1.64 1.63 2fqeA1 LEU 200 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.89 2fqeA1 LEU 200 HD23 0.15 0.02 -0.02 -0.04 0.89 1.00 2fqeA1 ASP 201 H -0.17 0.12 -0.12 -0.55 8.40 7.68 2fqeA1 ASP 201 HA -0.20 0.30 0.78 -0.75 4.63 4.75 2fqeA1 ASP 201 HB2 -0.16 -0.07 0.16 -0.04 2.71 2.60 2fqeA1 ASP 201 HB3 -0.07 0.12 -0.11 -0.04 2.70 2.59 2fqeA1 VAL 202 H -0.48 0.21 0.12 -0.55 8.24 7.54 2fqeA1 VAL 202 HA -1.01 0.12 0.25 -0.75 4.13 2.74 2fqeA1 VAL 202 HB -0.32 0.01 0.11 -0.04 2.12 1.88 2fqeA1 VAL 202 HG13 -0.12 0.02 -0.12 -0.04 0.97 0.71 2fqeA1 VAL 202 HG23 -0.10 0.01 0.00 -0.04 0.95 0.83 2fqeA1 MET 203 H -0.19 0.06 -0.10 -0.55 8.47 7.70 2fqeA1 MET 203 HA -0.05 0.15 0.57 -0.75 4.52 4.44 2fqeA1 MET 203 HB2 -0.05 -0.02 0.08 -0.04 2.15 2.12 2fqeA1 MET 203 HB3 -0.06 -0.02 0.02 -0.04 2.03 1.92 2fqeA1 MET 203 HG2 0.06 0.02 -0.15 -0.04 2.63 2.51 2fqeA1 MET 203 HG3 0.04 0.14 0.05 -0.04 2.56 2.74 2fqeA1 MET 203 HE3 -0.05 0.01 -0.08 -0.04 2.10 1.94 2fqeA1 THR 204 H -0.13 -0.01 -0.25 -0.55 8.28 7.35 2fqeA1 THR 204 HA 0.03 0.28 0.37 -0.75 4.39 4.32 2fqeA1 THR 204 HB 0.05 -0.09 -0.28 -0.04 4.32 3.96 2fqeA1 THR 204 HG23 -0.02 0.05 -0.00 -0.04 1.22 1.21 2fqeA1 ALA 205 H -0.17 0.59 -0.16 -0.55 8.40 8.11 2fqeA1 ALA 205 HA 0.10 0.07 0.36 -0.75 4.34 4.12 2fqeA1 ALA 205 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.33 2fqeA1 ALA 206 H 0.01 0.18 -0.69 -0.55 8.40 7.35 2fqeA1 ALA 206 HA 0.12 0.07 0.45 -0.75 4.34 4.23 2fqeA1 ALA 206 HB3 0.03 0.02 -0.21 -0.04 1.41 1.21 2fqeA1 VAL 207 H 0.08 0.42 0.10 -0.55 8.24 8.30 2fqeA1 VAL 207 HA 0.09 0.18 0.85 -0.75 4.13 4.50 2fqeA1 VAL 207 HB 0.01 0.09 0.02 -0.04 2.12 2.20 2fqeA1 VAL 207 HG13 0.05 -0.04 -0.18 -0.04 0.97 0.76 2fqeA1 VAL 207 HG23 0.19 0.11 -0.14 -0.04 0.95 1.07 2fqeA1 GLY 208 H 0.08 0.22 0.02 -0.55 8.43 8.20 2fqeA1 GLY 208 HA2 0.06 -0.07 0.29 -0.51 4.01 3.77 2fqeA1 GLY 208 HA3 0.05 0.18 0.63 -0.51 4.01 4.36 2fqeA1 TRP 209 H 0.28 0.02 0.08 -0.55 7.97 7.80 2fqeA1 TRP 209 HA -0.15 0.14 0.86 -0.75 4.62 4.73 2fqeA1 TRP 209 HB2 -0.12 -0.03 0.08 -0.04 3.23 3.12 2fqeA1 TRP 209 HB3 0.09 -0.05 0.11 -0.04 3.23 3.34 2fqeA1 TRP 209 HD1 -0.42 -0.01 0.13 -0.04 7.22 6.87 2fqeA1 TRP 209 HE1 -0.24 0.46 0.27 -0.04 10.20 10.65 2fqeA1 TRP 209 HE3 0.04 -0.11 -0.07 -0.04 7.59 7.41 2fqeA1 TRP 209 HZ2 -0.19 0.12 -0.14 -0.04 7.44 7.19 2fqeA1 TRP 209 HZ3 -0.09 0.19 0.07 -0.04 7.13 7.27 2fqeA1 TRP 209 HH2 -0.26 0.06 0.08 -0.04 7.19 7.02 2fqeA1 PHE 210 H -0.90 0.31 0.15 -0.55 8.34 7.34 2fqeA1 PHE 210 HA -0.57 0.04 0.58 -0.75 4.62 3.92 2fqeA1 PHE 210 HB2 -0.38 0.07 0.01 -0.04 3.15 2.80 2fqeA1 PHE 210 HB3 -0.27 -0.01 -0.28 -0.04 3.06 2.47 2fqeA1 PHE 210 HD2 -0.23 0.08 -0.35 -0.04 7.28 6.74 2fqeA1 PHE 210 HE2 -0.26 -0.02 -0.10 -0.04 7.38 6.97 2fqeA1 PHE 210 HZ -0.26 -0.08 -0.02 -0.04 7.32 6.92 2fqeA1 GLY 211 H -0.34 0.17 0.03 -0.55 8.43 7.74 2fqeA1 GLY 211 HA2 -0.43 0.20 0.81 -0.51 4.01 4.07 2fqeA1 GLY 211 HA3 -0.45 0.02 -0.28 -0.51 4.01 2.79 2fqeA1 ASP 212 H -0.03 0.15 0.25 -0.55 8.40 8.22 2fqeA1 ASP 212 HA 0.33 0.25 0.77 -0.75 4.63 5.22 2fqeA1 ASP 212 HB2 0.10 0.05 0.21 -0.04 2.71 3.02 2fqeA1 ASP 212 HB3 0.10 0.01 0.05 -0.04 2.70 2.81 2fqeA1 THR 213 H 0.08 0.25 0.05 -0.55 8.28 8.11 2fqeA1 THR 213 HA 0.13 0.20 0.94 -0.75 4.39 4.91 2fqeA1 THR 213 HB 0.24 0.02 0.09 -0.04 4.32 4.64 2fqeA1 THR 213 HG23 0.17 0.02 -0.18 -0.04 1.22 1.18 2fqeA1 LEU 214 H 0.11 0.21 0.16 -0.55 8.37 8.31 2fqeA1 LEU 214 HA 0.07 0.13 0.90 -0.75 4.35 4.69 2fqeA1 LEU 214 HB2 -0.12 -0.02 -0.02 -0.04 1.64 1.44 2fqeA1 LEU 214 HB3 0.01 0.05 0.09 -0.04 1.64 1.76 2fqeA1 LEU 214 HG 0.04 0.09 -0.15 -0.04 1.64 1.59 2fqeA1 LEU 214 HD13 -0.01 -0.01 -0.21 -0.04 0.93 0.66 2fqeA1 LEU 214 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.76 2fqeA1 LEU 215 H 0.06 0.76 0.39 -0.55 8.37 9.04 2fqeA1 LEU 215 HA 0.14 0.34 0.79 -0.75 4.35 4.87 2fqeA1 LEU 215 HB2 0.09 -0.02 0.02 -0.04 1.64 1.69 2fqeA1 LEU 215 HB3 0.16 -0.14 -0.21 -0.04 1.64 1.40 2fqeA1 LEU 215 HG 0.08 -0.03 -0.29 -0.04 1.64 1.36 2fqeA1 LEU 215 HD13 0.04 -0.00 -0.18 -0.04 0.93 0.74 2fqeA1 LEU 215 HD23 0.23 0.07 -0.40 -0.04 0.89 0.74 2fqeA1 THR 216 H 0.12 0.77 0.25 -0.55 8.28 8.86 2fqeA1 THR 216 HA 0.06 0.20 0.87 -0.75 4.39 4.77 2fqeA1 THR 216 HB 0.08 0.02 0.15 -0.04 4.32 4.53 2fqeA1 THR 216 HG23 0.03 -0.02 -0.17 -0.04 1.22 1.02 2fqeA1 ASN 217 H 0.03 0.52 0.25 -0.55 8.53 8.78 2fqeA1 ASN 217 HA 0.05 -0.00 0.33 -0.75 4.76 4.38 2fqeA1 ASN 217 HB2 0.02 0.15 0.19 -0.04 2.88 3.19 2fqeA1 ASN 217 HB3 0.04 -0.01 0.23 -0.04 2.79 3.01 2fqeA1 ASN 217 HD21 -0.10 0.32 0.08 -0.04 7.03 7.29 2fqeA1 ASN 217 HD22 -0.05 0.61 0.18 -0.04 7.74 8.43 2fqeA1 GLY 218 H 0.11 0.09 -0.37 -0.55 8.43 7.72 2fqeA1 GLY 218 HA2 0.23 -0.01 0.19 -0.51 4.01 3.91 2fqeA1 GLY 218 HA3 0.16 0.13 0.47 -0.51 4.01 4.26 2fqeA1 ALA 219 H 0.11 0.48 -0.44 -0.55 8.40 8.01 2fqeA1 ALA 219 HA 0.14 0.14 0.83 -0.75 4.34 4.70 2fqeA1 ALA 219 HB3 0.07 0.05 -0.00 -0.04 1.41 1.48 2fqeA1 ILE 220 H 0.13 0.11 0.16 -0.55 8.25 8.10 2fqeA1 ILE 220 HA 0.17 0.30 0.96 -0.75 4.18 4.84 2fqeA1 ILE 220 HB 0.12 -0.07 0.20 -0.04 1.89 2.09 2fqeA1 ILE 220 HG12 0.17 0.13 -0.06 -0.04 1.49 1.69 2fqeA1 ILE 220 HG13 0.24 -0.03 -0.04 -0.04 1.21 1.35 2fqeA1 ILE 220 HG23 0.15 0.02 -0.04 -0.04 0.93 1.02 2fqeA1 ILE 220 HD13 0.11 -0.06 0.01 -0.04 0.88 0.89 2fqeA1 TYR 221 H 0.21 0.25 0.15 -0.55 8.29 8.35 2fqeA1 TYR 221 HA 0.05 0.17 0.22 -0.75 4.56 4.25 2fqeA1 TYR 221 HB2 0.05 -0.02 -0.06 -0.04 3.06 2.99 2fqeA1 TYR 221 HB3 0.02 0.03 -0.06 -0.04 2.98 2.93 2fqeA1 TYR 221 HD2 0.00 0.07 -0.17 -0.04 7.15 7.01 2fqeA1 TYR 221 HE2 -0.02 -0.06 -0.20 -0.04 6.85 6.53 2fqeA1 PRO 222 HA -0.01 0.26 0.48 -0.51 4.44 4.66 2fqeA1 PRO 222 HB2 0.03 -0.00 -0.25 -0.04 2.28 2.02 2fqeA1 PRO 222 HB3 0.04 0.00 -0.23 -0.04 2.02 1.79 2fqeA1 PRO 222 HG2 0.07 -0.06 -0.06 -0.04 2.03 1.94 2fqeA1 PRO 222 HG3 0.07 0.15 -0.01 -0.04 2.03 2.20 2fqeA1 PRO 222 HD2 0.17 0.27 0.22 -0.04 3.68 4.30 2fqeA1 PRO 222 HD3 0.14 0.07 -0.28 -0.04 3.65 3.53 2fqeA1 GLN 223 H -0.04 0.67 0.19 -0.55 8.47 8.75 2fqeA1 GLN 223 HA -0.04 0.22 1.02 -0.75 4.36 4.81 2fqeA1 GLN 223 HB2 -0.08 -0.05 -0.04 -0.04 2.15 1.94 2fqeA1 GLN 223 HB3 -0.12 0.01 -0.03 -0.04 2.02 1.84 2fqeA1 GLN 223 HG2 -0.07 0.22 -0.23 -0.04 2.40 2.28 2fqeA1 GLN 223 HG3 -0.06 -0.14 -0.14 -0.04 2.39 2.01 2fqeA1 GLN 223 HE21 -0.06 -0.12 -0.01 -0.04 6.97 6.73 2fqeA1 GLN 223 HE22 -0.07 0.55 0.02 -0.04 7.69 8.16 2fqeA1 HIS 224 H 0.01 0.75 0.34 -0.55 8.41 8.96 2fqeA1 HIS 224 HA -0.06 0.12 0.92 -0.75 4.63 4.86 2fqeA1 HIS 224 HB2 -0.07 0.02 -0.08 -0.04 3.26 3.09 2fqeA1 HIS 224 HB3 -0.08 -0.03 0.02 -0.04 3.20 3.06 2fqeA1 HIS 224 HD2 -0.06 -0.13 -0.41 -0.04 6.97 6.32 2fqeA1 HIS 224 HE1 -0.09 0.29 -0.14 -0.04 7.75 7.77 2fqeA1 ALA 225 H -0.49 0.16 0.10 -0.55 8.40 7.63 2fqeA1 ALA 225 HA -0.18 0.28 0.80 -0.75 4.34 4.49 2fqeA1 ALA 225 HB3 -0.18 -0.02 0.06 -0.04 1.41 1.23 2fqeA1 ALA 226 H -0.09 0.57 0.16 -0.55 8.40 8.50 2fqeA1 ALA 226 HA 0.01 0.32 0.84 -0.75 4.34 4.75 2fqeA1 ALA 226 HB3 0.11 -0.01 -0.14 -0.04 1.41 1.32 2fqeA1 PRO 227 HA -0.00 0.12 0.50 -0.51 4.44 4.55 2fqeA1 PRO 227 HB2 0.03 0.02 -0.10 -0.04 2.28 2.19 2fqeA1 PRO 227 HB3 0.02 0.18 -0.07 -0.04 2.02 2.10 2fqeA1 PRO 227 HG2 0.05 -0.08 -0.03 -0.04 2.03 1.92 2fqeA1 PRO 227 HG3 0.02 -0.01 -0.06 -0.04 2.03 1.93 2fqeA1 PRO 227 HD2 0.07 0.09 0.05 -0.04 3.68 3.85 2fqeA1 PRO 227 HD3 0.02 0.28 0.11 -0.04 3.65 4.02 2fqeA1 ARG 228 H -0.01 0.40 0.35 -0.55 8.46 8.65 2fqeA1 ARG 228 HA -0.04 0.12 0.62 -0.75 4.34 4.29 2fqeA1 ARG 228 HB2 -0.02 -0.07 0.13 -0.04 1.90 1.89 2fqeA1 ARG 228 HB3 -0.05 -0.00 0.01 -0.04 1.80 1.72 2fqeA1 ARG 228 HG2 -0.01 0.03 -0.04 -0.04 1.67 1.60 2fqeA1 ARG 228 HG3 -0.02 -0.11 -0.13 -0.04 1.67 1.37 2fqeA1 ARG 228 HD2 -0.05 0.24 -0.13 -0.04 3.22 3.23 2fqeA1 ARG 228 HD3 -0.02 0.21 -0.28 -0.04 3.22 3.09 2fqeA1 GLY 229 H -0.14 0.63 0.33 -0.55 8.43 8.70 2fqeA1 GLY 229 HA2 -0.22 -0.05 0.31 -0.51 4.01 3.55 2fqeA1 GLY 229 HA3 -0.03 0.13 0.80 -0.51 4.01 4.40 2fqeA1 TRP 230 H 0.18 0.20 0.07 -0.55 7.97 7.87 2fqeA1 TRP 230 HA 0.01 0.19 1.02 -0.75 4.62 5.08 2fqeA1 TRP 230 HB2 -0.01 0.03 -0.16 -0.04 3.23 3.05 2fqeA1 TRP 230 HB3 -0.02 0.01 -0.19 -0.04 3.23 2.99 2fqeA1 TRP 230 HD1 -0.03 0.29 -0.01 -0.04 7.22 7.43 2fqeA1 TRP 230 HE1 -0.07 0.01 -0.03 -0.04 10.20 10.07 2fqeA1 TRP 230 HE3 -0.06 0.04 -0.29 -0.04 7.59 7.24 2fqeA1 TRP 230 HZ2 -0.18 0.00 -0.05 -0.04 7.44 7.18 2fqeA1 TRP 230 HZ3 -0.35 0.00 -0.30 -0.04 7.13 6.45 2fqeA1 TRP 230 HH2 -0.69 0.00 -0.09 -0.04 7.19 6.37 2fqeA1 LEU 231 H 0.26 0.58 0.30 -0.55 8.37 8.96 2fqeA1 LEU 231 HA 0.13 0.19 0.99 -0.75 4.35 4.90 2fqeA1 LEU 231 HB2 0.12 0.06 -0.08 -0.04 1.64 1.70 2fqeA1 LEU 231 HB3 0.16 0.00 0.08 -0.04 1.64 1.84 2fqeA1 LEU 231 HG 0.06 -0.05 -0.48 -0.04 1.64 1.13 2fqeA1 LEU 231 HD13 0.04 0.02 -0.10 -0.04 0.93 0.86 2fqeA1 LEU 231 HD23 0.09 -0.01 -0.18 -0.04 0.89 0.74 2fqeA1 ARG 232 H 0.08 0.84 0.30 -0.55 8.46 9.13 2fqeA1 ARG 232 HA 0.08 0.28 1.06 -0.75 4.34 5.00 2fqeA1 ARG 232 HB2 0.06 -0.04 0.04 -0.04 1.90 1.92 2fqeA1 ARG 232 HB3 0.05 0.04 0.27 -0.04 1.80 2.12 2fqeA1 ARG 232 HG2 0.03 -0.07 -0.37 -0.04 1.67 1.23 2fqeA1 ARG 232 HG3 0.05 0.00 -0.11 -0.04 1.67 1.56 2fqeA1 ARG 232 HD2 0.05 0.07 -0.04 -0.04 3.22 3.27 2fqeA1 ARG 232 HD3 0.08 -0.06 -0.08 -0.04 3.22 3.11 2fqeA1 LEU 233 H 0.02 0.66 0.30 -0.55 8.37 8.81 2fqeA1 LEU 233 HA -0.10 0.33 0.96 -0.75 4.35 4.79 2fqeA1 LEU 233 HB2 -0.07 -0.08 0.05 -0.04 1.64 1.49 2fqeA1 LEU 233 HB3 -0.13 0.03 -0.10 -0.04 1.64 1.40 2fqeA1 LEU 233 HG 0.01 0.01 -0.28 -0.04 1.64 1.33 2fqeA1 LEU 233 HD13 -0.04 -0.01 -0.15 -0.04 0.93 0.68 2fqeA1 LEU 233 HD23 -0.10 0.04 -0.29 -0.04 0.89 0.50 2fqeA1 ARG 234 H -0.09 0.67 0.12 -0.55 8.46 8.61 2fqeA1 ARG 234 HA 0.00 0.13 0.86 -0.75 4.34 4.58 2fqeA1 ARG 234 HB2 0.01 -0.08 0.09 -0.04 1.90 1.87 2fqeA1 ARG 234 HB3 0.05 0.05 -0.04 -0.04 1.80 1.82 2fqeA1 ARG 234 HG2 0.07 0.01 -0.19 -0.04 1.67 1.52 2fqeA1 ARG 234 HG3 0.03 -0.02 -0.35 -0.04 1.67 1.30 2fqeA1 ARG 234 HD2 0.30 -0.01 -0.20 -0.04 3.22 3.27 2fqeA1 ARG 234 HD3 0.20 0.01 -0.13 -0.04 3.22 3.27 2fqeA1 LEU 235 H -0.04 0.72 0.26 -0.55 8.37 8.77 2fqeA1 LEU 235 HA -0.18 0.20 0.63 -0.75 4.35 4.24 2fqeA1 LEU 235 HB2 -0.04 -0.06 0.17 -0.04 1.64 1.67 2fqeA1 LEU 235 HB3 -0.36 -0.02 -0.03 -0.04 1.64 1.18 2fqeA1 LEU 235 HG -0.18 0.02 -0.12 -0.04 1.64 1.32 2fqeA1 LEU 235 HD13 -0.26 -0.02 -0.10 -0.04 0.93 0.51 2fqeA1 LEU 235 HD23 -0.69 0.00 -0.11 -0.04 0.89 0.05 2fqeA1 LEU 236 H -0.12 0.68 0.37 -0.55 8.37 8.76 2fqeA1 LEU 236 HA -0.23 0.33 0.84 -0.75 4.35 4.54 2fqeA1 LEU 236 HB2 -0.31 0.06 -0.13 -0.04 1.64 1.21 2fqeA1 LEU 236 HB3 -0.23 -0.08 0.05 -0.04 1.64 1.33 2fqeA1 LEU 236 HG -0.61 -0.14 -0.53 -0.04 1.64 0.32 2fqeA1 LEU 236 HD13 -1.41 0.04 -0.27 -0.04 0.93 -0.75 2fqeA1 LEU 236 HD23 -0.67 -0.01 -0.15 -0.04 0.89 0.03 2fqeA1 ASN 237 H -0.12 0.49 0.09 -0.55 8.53 8.44 2fqeA1 ASN 237 HA -0.03 0.13 0.91 -0.75 4.76 5.01 2fqeA1 ASN 237 HB2 0.04 -0.01 -0.02 -0.04 2.88 2.85 2fqeA1 ASN 237 HB3 -0.07 0.13 0.10 -0.04 2.79 2.92 2fqeA1 ASN 237 HD21 -0.07 0.42 0.16 -0.04 7.03 7.50 2fqeA1 ASN 237 HD22 -0.03 0.31 -0.13 -0.04 7.74 7.85 2fqeA1 GLY 238 H -0.14 0.61 0.18 -0.55 8.43 8.54 2fqeA1 GLY 238 HA2 -0.45 0.13 0.62 -0.51 4.01 3.80 2fqeA1 GLY 238 HA3 -0.23 -0.00 0.20 -0.51 4.01 3.48 2fqeA1 CYS 239 H -0.06 0.08 -0.18 -0.55 8.50 7.79 2fqeA1 CYS 239 HA 0.04 0.07 0.66 -0.75 4.58 4.59 2fqeA1 CYS 239 HB2 -0.04 0.23 0.07 -0.04 2.97 3.19 2fqeA1 CYS 239 HB3 -0.03 -0.29 0.20 -0.04 2.97 2.81 2fqeA1 ASN 240 H 0.17 0.17 0.24 -0.55 8.53 8.56 2fqeA1 ASN 240 HA 0.13 0.16 0.58 -0.75 4.76 4.88 2fqeA1 ASN 240 HB2 0.39 0.17 0.24 -0.04 2.88 3.63 2fqeA1 ASN 240 HB3 0.25 -0.23 0.07 -0.04 2.79 2.84 2fqeA1 ASN 240 HD21 -0.13 0.42 0.13 -0.04 7.03 7.41 2fqeA1 ASN 240 HD22 0.28 -0.19 0.03 -0.04 7.74 7.81 2fqeA1 ALA 241 H 0.06 -0.13 0.04 -0.55 8.40 7.82 2fqeA1 ALA 241 HA 0.02 0.13 0.87 -0.75 4.34 4.61 2fqeA1 ALA 241 HB3 0.05 0.05 -0.08 -0.04 1.41 1.39 2fqeA1 ARG 242 H -0.05 -0.17 0.09 -0.55 8.46 7.77 2fqeA1 ARG 242 HA -0.19 0.14 0.55 -0.75 4.34 4.09 2fqeA1 ARG 242 HB2 -0.26 -0.01 0.08 -0.04 1.90 1.67 2fqeA1 ARG 242 HB3 -0.19 -0.15 0.15 -0.04 1.80 1.57 2fqeA1 ARG 242 HG2 -0.27 0.08 -0.41 -0.04 1.67 1.02 2fqeA1 ARG 242 HG3 -0.36 0.08 -0.01 -0.04 1.67 1.34 2fqeA1 ARG 242 HD2 -0.45 -0.14 -0.07 -0.04 3.22 2.52 2fqeA1 ARG 242 HD3 -0.72 0.10 -0.07 -0.04 3.22 2.49 2fqeA1 SER 243 H -0.14 0.14 0.16 -0.55 8.46 8.08 2fqeA1 SER 243 HA -0.08 0.14 0.80 -0.75 4.49 4.60 2fqeA1 SER 243 HB2 -0.05 0.03 0.02 -0.04 3.95 3.91 2fqeA1 SER 243 HB3 -0.05 -0.06 0.05 -0.04 3.93 3.83 2fqeA1 LEU 244 H -0.12 0.55 0.29 -0.55 8.37 8.54 2fqeA1 LEU 244 HA -0.24 0.27 0.85 -0.75 4.35 4.47 2fqeA1 LEU 244 HB2 -0.41 0.01 0.02 -0.04 1.64 1.21 2fqeA1 LEU 244 HB3 -0.70 -0.05 0.02 -0.04 1.64 0.87 2fqeA1 LEU 244 HG -0.18 0.02 -0.41 -0.04 1.64 1.02 2fqeA1 LEU 244 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 2fqeA1 LEU 244 HD23 -0.23 0.03 -0.16 -0.04 0.89 0.49 2fqeA1 ASN 245 H -0.39 0.20 0.02 -0.55 8.53 7.82 2fqeA1 ASN 245 HA -0.16 0.13 0.59 -0.75 4.76 4.56 2fqeA1 ASN 245 HB2 -0.10 0.04 -0.29 -0.04 2.88 2.49 2fqeA1 ASN 245 HB3 -0.11 0.07 0.03 -0.04 2.79 2.73 2fqeA1 ASN 245 HD21 -0.04 -0.04 -0.14 -0.04 7.03 6.77 2fqeA1 ASN 245 HD22 -0.05 0.11 -0.16 -0.04 7.74 7.60 2fqeA1 PHE 246 H -0.02 0.63 0.15 -0.55 8.34 8.55 2fqeA1 PHE 246 HA -0.01 0.34 0.61 -0.75 4.62 4.81 2fqeA1 PHE 246 HB2 -0.03 -0.02 0.11 -0.04 3.15 3.17 2fqeA1 PHE 246 HB3 -0.00 0.05 0.02 -0.04 3.06 3.08 2fqeA1 PHE 246 HD2 -0.00 0.12 -0.08 -0.04 7.28 7.28 2fqeA1 PHE 246 HE2 -0.00 -0.00 -0.17 -0.04 7.38 7.17 2fqeA1 PHE 246 HZ -0.03 0.01 -0.12 -0.04 7.32 7.14 2fqeA1 ALA 247 H 0.17 0.62 0.40 -0.55 8.40 9.03 2fqeA1 ALA 247 HA 0.06 0.15 0.44 -0.75 4.34 4.22 2fqeA1 ALA 247 HB3 0.02 -0.00 0.06 -0.04 1.41 1.45 2fqeA1 THR 248 H 0.04 0.27 0.21 -0.55 8.28 8.26 2fqeA1 THR 248 HA 0.16 0.30 1.19 -0.75 4.39 5.29 2fqeA1 THR 248 HB 0.21 -0.06 0.11 -0.04 4.32 4.55 2fqeA1 THR 248 HG23 0.14 0.02 -0.16 -0.04 1.22 1.18 2fqeA1 SER 249 H 0.19 0.62 0.32 -0.55 8.46 9.05 2fqeA1 SER 249 HA 0.05 0.10 0.28 -0.75 4.49 4.18 2fqeA1 SER 249 HB2 0.07 0.06 0.08 -0.04 3.95 4.11 2fqeA1 SER 249 HB3 0.08 0.04 0.13 -0.04 3.93 4.15 2fqeA1 ASP 250 H 0.06 0.04 -0.19 -0.55 8.40 7.76 2fqeA1 ASP 250 HA 0.00 0.26 0.88 -0.75 4.63 5.02 2fqeA1 ASP 250 HB2 -0.03 0.02 0.16 -0.04 2.71 2.83 2fqeA1 ASP 250 HB3 0.02 0.03 0.02 -0.04 2.70 2.72 2fqeA1 ASN 251 H 0.00 0.44 -0.38 -0.55 8.53 8.05 2fqeA1 ASN 251 HA -0.02 0.08 0.32 -0.75 4.76 4.40 2fqeA1 ASN 251 HB2 -0.03 0.11 -0.01 -0.04 2.88 2.91 2fqeA1 ASN 251 HB3 -0.03 -0.04 0.15 -0.04 2.79 2.83 2fqeA1 ASN 251 HD21 -0.01 0.02 -0.10 -0.04 7.03 6.90 2fqeA1 ASN 251 HD22 -0.02 0.05 -0.29 -0.04 7.74 7.45 2fqeA1 ARG 252 H -0.09 -0.12 -0.47 -0.55 8.46 7.23 2fqeA1 ARG 252 HA -0.08 0.11 0.64 -0.75 4.34 4.26 2fqeA1 ARG 252 HB2 -0.14 0.03 0.13 -0.04 1.90 1.88 2fqeA1 ARG 252 HB3 -0.21 -0.03 0.06 -0.04 1.80 1.57 2fqeA1 ARG 252 HG2 -0.27 -0.18 -0.01 -0.04 1.67 1.16 2fqeA1 ARG 252 HG3 -0.13 0.15 -0.17 -0.04 1.67 1.47 2fqeA1 ARG 252 HD2 -0.82 -0.01 -0.05 -0.04 3.22 2.30 2fqeA1 ARG 252 HD3 -0.37 0.11 0.06 -0.04 3.22 2.97 2fqeA1 PRO 253 HA -0.10 0.17 0.52 -0.51 4.44 4.51 2fqeA1 PRO 253 HB2 -0.45 0.02 -0.07 -0.04 2.28 1.74 2fqeA1 PRO 253 HB3 -0.17 -0.01 0.03 -0.04 2.02 1.83 2fqeA1 PRO 253 HG2 -0.03 -0.03 0.02 -0.04 2.03 1.94 2fqeA1 PRO 253 HG3 -0.07 0.00 0.04 -0.04 2.03 1.97 2fqeA1 PRO 253 HD2 -0.03 0.02 0.23 -0.04 3.68 3.86 2fqeA1 PRO 253 HD3 -0.05 0.16 0.23 -0.04 3.65 3.95 2fqeA1 LEU 254 H -0.13 0.60 0.32 -0.55 8.37 8.61 2fqeA1 LEU 254 HA 0.07 0.26 0.87 -0.75 4.35 4.80 2fqeA1 LEU 254 HB2 -0.07 -0.06 -0.03 -0.04 1.64 1.44 2fqeA1 LEU 254 HB3 0.01 -0.02 -0.08 -0.04 1.64 1.52 2fqeA1 LEU 254 HG -0.00 0.04 -0.23 -0.04 1.64 1.41 2fqeA1 LEU 254 HD13 0.03 -0.02 -0.28 -0.04 0.93 0.61 2fqeA1 LEU 254 HD23 0.07 0.03 -0.19 -0.04 0.89 0.76 2fqeA1 TYR 255 H 0.32 0.76 0.25 -0.55 8.29 9.06 2fqeA1 TYR 255 HA 0.01 0.16 0.85 -0.75 4.56 4.82 2fqeA1 TYR 255 HB2 0.01 -0.09 0.19 -0.04 3.06 3.14 2fqeA1 TYR 255 HB3 -0.04 0.02 -0.05 -0.04 2.98 2.88 2fqeA1 TYR 255 HD2 0.14 0.14 -0.13 -0.04 7.15 7.27 2fqeA1 TYR 255 HE2 0.18 -0.01 -0.08 -0.04 6.85 6.89 2fqeA1 VAL 256 H 0.01 0.72 0.27 -0.55 8.24 8.68 2fqeA1 VAL 256 HA 0.07 0.16 0.73 -0.75 4.13 4.34 2fqeA1 VAL 256 HB 0.05 -0.10 0.23 -0.04 2.12 2.26 2fqeA1 VAL 256 HG13 0.17 -0.01 0.02 -0.04 0.97 1.11 2fqeA1 VAL 256 HG23 -0.21 0.04 0.03 -0.04 0.95 0.77 2fqeA1 ILE 257 H 0.10 0.70 0.46 -0.55 8.25 8.96 2fqeA1 ILE 257 HA 0.06 0.17 0.93 -0.75 4.18 4.59 2fqeA1 ILE 257 HB 0.02 -0.03 0.03 -0.04 1.89 1.87 2fqeA1 ILE 257 HG12 0.05 0.03 -0.24 -0.04 1.49 1.29 2fqeA1 ILE 257 HG13 0.06 0.01 -0.19 -0.04 1.21 1.06 2fqeA1 ILE 257 HG23 -0.01 0.03 -0.18 -0.04 0.93 0.73 2fqeA1 ILE 257 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.71 2fqeA1 ALA 258 H 0.16 0.34 0.31 -0.55 8.40 8.66 2fqeA1 ALA 258 HA 0.11 0.16 0.75 -0.75 4.34 4.60 2fqeA1 ALA 258 HB3 0.07 -0.00 -0.20 -0.04 1.41 1.24 2fqeA1 SER 259 H 0.08 0.53 0.23 -0.55 8.46 8.76 2fqeA1 SER 259 HA -0.37 0.25 1.01 -0.75 4.49 4.62 2fqeA1 SER 259 HB2 -0.20 -0.18 0.33 -0.04 3.95 3.85 2fqeA1 SER 259 HB3 0.13 0.15 0.16 -0.04 3.93 4.32 2fqeA1 ASP 260 H -0.26 0.09 0.34 -0.55 8.40 8.01 2fqeA1 ASP 260 HA -0.10 0.09 0.43 -0.75 4.63 4.30 2fqeA1 ASP 260 HB2 -0.05 -0.05 0.26 -0.04 2.71 2.82 2fqeA1 ASP 260 HB3 0.01 0.07 0.09 -0.04 2.70 2.83 2fqeA1 GLY 261 H 0.06 0.43 -0.19 -0.55 8.43 8.18 2fqeA1 GLY 261 HA2 0.00 0.19 0.52 -0.51 4.01 4.21 2fqeA1 GLY 261 HA3 0.05 -0.09 0.15 -0.51 4.01 3.62 2fqeA1 GLY 262 H 0.08 0.28 -0.24 -0.55 8.43 8.01 2fqeA1 GLY 262 HA2 0.07 0.01 0.28 -0.51 4.01 3.85 2fqeA1 GLY 262 HA3 0.11 0.23 0.87 -0.51 4.01 4.71 2fqeA1 LEU 263 H 0.10 0.13 0.15 -0.55 8.37 8.20 2fqeA1 LEU 263 HA 0.08 0.19 0.57 -0.75 4.35 4.44 2fqeA1 LEU 263 HB2 0.09 -0.12 0.04 -0.04 1.64 1.62 2fqeA1 LEU 263 HB3 0.06 0.21 -0.02 -0.04 1.64 1.84 2fqeA1 LEU 263 HG 0.06 -0.07 0.06 -0.04 1.64 1.65 2fqeA1 LEU 263 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.89 2fqeA1 LEU 263 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 2fqeA1 LEU 264 H 0.08 0.55 0.17 -0.55 8.37 8.63 2fqeA1 LEU 264 HA 0.04 0.06 0.67 -0.75 4.35 4.37 2fqeA1 LEU 264 HB2 0.06 0.10 -0.06 -0.04 1.64 1.70 2fqeA1 LEU 264 HB3 0.05 0.01 0.11 -0.04 1.64 1.77 2fqeA1 LEU 264 HG 0.13 -0.08 -0.34 -0.04 1.64 1.30 2fqeA1 LEU 264 HD13 0.15 0.04 -0.15 -0.04 0.93 0.93 2fqeA1 LEU 264 HD23 0.11 0.05 -0.03 -0.04 0.89 0.97 2fqeA1 PRO 265 HA 0.02 0.15 0.62 -0.51 4.44 4.72 2fqeA1 PRO 265 HB2 -0.00 0.02 0.05 -0.04 2.28 2.30 2fqeA1 PRO 265 HB3 -0.01 -0.06 0.15 -0.04 2.02 2.06 2fqeA1 PRO 265 HG2 -0.00 0.04 0.10 -0.04 2.03 2.13 2fqeA1 PRO 265 HG3 -0.03 0.05 0.07 -0.04 2.03 2.07 2fqeA1 PRO 265 HD2 0.00 0.12 0.20 -0.04 3.68 3.96 2fqeA1 PRO 265 HD3 -0.04 0.12 0.10 -0.04 3.65 3.79 2fqeA1 GLU 266 H 0.02 0.30 -0.05 -0.55 8.60 8.33 2fqeA1 GLU 266 HA 0.01 0.03 0.55 -0.75 4.29 4.12 2fqeA1 GLU 266 HB2 0.01 0.29 0.23 -0.04 2.09 2.58 2fqeA1 GLU 266 HB3 0.01 -0.07 -0.09 -0.04 1.99 1.80 2fqeA1 GLU 266 HG2 0.02 -0.14 -0.05 -0.04 2.34 2.12 2fqeA1 GLU 266 HG3 0.02 0.27 -0.20 -0.04 2.34 2.40 2fqeA1 PRO 267 HA 0.05 0.30 0.55 -0.51 4.44 4.83 2fqeA1 PRO 267 HB2 0.10 -0.06 -0.09 -0.04 2.28 2.19 2fqeA1 PRO 267 HB3 0.07 -0.02 -0.10 -0.04 2.02 1.94 2fqeA1 PRO 267 HG2 -0.06 0.14 -0.01 -0.04 2.03 2.06 2fqeA1 PRO 267 HG3 -0.05 0.00 -0.07 -0.04 2.03 1.88 2fqeA1 PRO 267 HD2 0.01 0.12 0.16 -0.04 3.68 3.93 2fqeA1 PRO 267 HD3 -0.01 0.06 -0.08 -0.04 3.65 3.57 2fqeA1 VAL 268 H 0.06 0.61 0.31 -0.55 8.24 8.67 2fqeA1 VAL 268 HA 0.03 0.14 0.91 -0.75 4.13 4.45 2fqeA1 VAL 268 HB 0.06 -0.03 0.20 -0.04 2.12 2.31 2fqeA1 VAL 268 HG13 0.04 -0.04 -0.09 -0.04 0.97 0.84 2fqeA1 VAL 268 HG23 0.08 0.03 -0.18 -0.04 0.95 0.83 2fqeA1 LYS 269 H -0.01 0.17 0.11 -0.55 8.42 8.13 2fqeA1 LYS 269 HA -0.23 0.23 0.78 -0.75 4.32 4.35 2fqeA1 LYS 269 HB2 -0.04 -0.00 0.04 -0.04 1.87 1.83 2fqeA1 LYS 269 HB3 -0.08 -0.04 0.15 -0.04 1.79 1.78 2fqeA1 LYS 269 HG2 -0.28 0.02 -0.18 -0.04 1.46 0.98 2fqeA1 LYS 269 HG3 -0.88 0.03 -0.08 -0.04 1.46 0.49 2fqeA1 LYS 269 HD2 0.08 0.00 -0.04 -0.04 1.69 1.69 2fqeA1 LYS 269 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 2fqeA1 LYS 269 HE2 -0.09 -0.00 -0.05 -0.04 2.99 2.81 2fqeA1 LYS 269 HE3 -0.26 0.02 -0.06 -0.04 2.99 2.65 2fqeA1 VAL 270 H -0.21 0.75 0.46 -0.55 8.24 8.68 2fqeA1 VAL 270 HA -0.11 0.13 0.98 -0.75 4.13 4.38 2fqeA1 VAL 270 HB -0.16 0.00 0.16 -0.04 2.12 2.08 2fqeA1 VAL 270 HG13 -0.24 0.01 -0.23 -0.04 0.97 0.48 2fqeA1 VAL 270 HG23 -0.19 0.02 -0.18 -0.04 0.95 0.56 2fqeA1 SER 271 H -0.08 0.11 0.23 -0.55 8.46 8.17 2fqeA1 SER 271 HA -0.07 0.19 0.90 -0.75 4.49 4.75 2fqeA1 SER 271 HB2 -0.05 -0.03 0.11 -0.04 3.95 3.94 2fqeA1 SER 271 HB3 -0.04 0.04 0.07 -0.04 3.93 3.96 2fqeA1 GLU 272 H -0.08 0.09 0.16 -0.55 8.60 8.23 2fqeA1 GLU 272 HA -0.03 0.37 0.63 -0.75 4.29 4.50 2fqeA1 GLU 272 HB2 -0.03 0.02 -0.07 -0.04 2.09 1.96 2fqeA1 GLU 272 HB3 -0.03 0.08 -0.08 -0.04 1.99 1.92 2fqeA1 GLU 272 HG2 -0.04 -0.14 -0.03 -0.04 2.34 2.08 2fqeA1 GLU 272 HG3 -0.05 -0.01 -0.15 -0.04 2.34 2.10 2fqeA1 LEU 273 H -0.01 0.62 0.10 -0.55 8.37 8.53 2fqeA1 LEU 273 HA -0.20 0.17 0.89 -0.75 4.35 4.46 2fqeA1 LEU 273 HB2 -0.19 0.00 -0.23 -0.04 1.64 1.18 2fqeA1 LEU 273 HB3 0.02 -0.02 0.05 -0.04 1.64 1.64 2fqeA1 LEU 273 HG -0.14 -0.01 -0.24 -0.04 1.64 1.22 2fqeA1 LEU 273 HD13 -0.86 0.01 -0.04 -0.04 0.93 0.01 2fqeA1 LEU 273 HD23 -0.13 -0.01 -0.12 -0.04 0.89 0.58 2fqeA1 PRO 274 HA -0.05 0.23 0.79 -0.51 4.44 4.90 2fqeA1 PRO 274 HB2 0.04 -0.05 0.01 -0.04 2.28 2.24 2fqeA1 PRO 274 HB3 -0.00 0.06 0.04 -0.04 2.02 2.07 2fqeA1 PRO 274 HG2 0.01 0.01 0.02 -0.04 2.03 2.04 2fqeA1 PRO 274 HG3 -0.02 0.06 -0.01 -0.04 2.03 2.02 2fqeA1 PRO 274 HD2 -0.02 0.07 0.17 -0.04 3.68 3.86 2fqeA1 PRO 274 HD3 -0.06 0.16 -0.13 -0.04 3.65 3.58 2fqeA1 VAL 275 H -0.03 0.71 0.22 -0.55 8.24 8.59 2fqeA1 VAL 275 HA 0.27 0.10 0.80 -0.75 4.13 4.54 2fqeA1 VAL 275 HB 0.16 -0.07 0.00 -0.04 2.12 2.17 2fqeA1 VAL 275 HG13 0.24 0.02 -0.19 -0.04 0.97 1.00 2fqeA1 VAL 275 HG23 0.39 0.06 -0.34 -0.04 0.95 1.02 2fqeA1 LEU 276 H 0.16 0.11 0.03 -0.55 8.37 8.13 2fqeA1 LEU 276 HA 0.03 0.09 0.59 -0.75 4.35 4.31 2fqeA1 LEU 276 HB2 0.11 0.01 -0.10 -0.04 1.64 1.61 2fqeA1 LEU 276 HB3 0.10 -0.00 0.01 -0.04 1.64 1.70 2fqeA1 LEU 276 HG 0.12 0.01 -0.09 -0.04 1.64 1.64 2fqeA1 LEU 276 HD13 0.14 -0.01 -0.15 -0.04 0.93 0.87 2fqeA1 LEU 276 HD23 0.05 0.01 -0.12 -0.04 0.89 0.80 2fqeA1 MET 277 H 0.05 0.07 0.01 -0.55 8.47 8.06 2fqeA1 MET 277 HA -0.02 0.09 0.30 -0.75 4.52 4.14 2fqeA1 MET 277 HB2 0.17 -0.10 -0.06 -0.04 2.15 2.13 2fqeA1 MET 277 HB3 0.18 0.28 -0.07 -0.04 2.03 2.39 2fqeA1 MET 277 HG2 0.06 -0.07 -0.56 -0.04 2.63 2.02 2fqeA1 MET 277 HG3 0.01 0.13 -0.33 -0.04 2.56 2.33 2fqeA1 MET 277 HE3 0.04 0.03 -0.05 -0.04 2.10 2.08 2fqeA1 GLY 278 H -0.19 0.77 0.35 -0.55 8.43 8.82 2fqeA1 GLY 278 HA2 -0.26 0.03 0.32 -0.51 4.01 3.59 2fqeA1 GLY 278 HA3 -0.39 0.04 0.52 -0.51 4.01 3.67 2fqeA1 GLU 279 H -0.10 0.42 -0.34 -0.55 8.60 8.04 2fqeA1 GLU 279 HA -0.11 0.04 0.68 -0.75 4.29 4.14 2fqeA1 GLU 279 HB2 0.05 0.09 0.04 -0.04 2.09 2.23 2fqeA1 GLU 279 HB3 -0.09 0.03 -0.05 -0.04 1.99 1.84 2fqeA1 GLU 279 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.24 2fqeA1 GLU 279 HG3 0.06 0.04 -0.23 -0.04 2.34 2.16 2fqeA1 ARG 280 H -0.25 0.11 0.21 -0.55 8.46 7.98 2fqeA1 ARG 280 HA -0.12 0.40 1.00 -0.75 4.34 4.85 2fqeA1 ARG 280 HB2 -0.11 -0.02 0.09 -0.04 1.90 1.81 2fqeA1 ARG 280 HB3 -0.08 -0.03 -0.10 -0.04 1.80 1.55 2fqeA1 ARG 280 HG2 -0.08 0.02 -0.20 -0.04 1.67 1.37 2fqeA1 ARG 280 HG3 -0.26 0.00 -0.10 -0.04 1.67 1.28 2fqeA1 ARG 280 HD2 -0.38 -0.05 -0.26 -0.04 3.22 2.48 2fqeA1 ARG 280 HD3 -0.26 -0.15 -0.44 -0.04 3.22 2.34 2fqeA1 PHE 281 H 0.11 0.40 0.21 -0.55 8.34 8.52 2fqeA1 PHE 281 HA 0.04 0.26 0.61 -0.75 4.62 4.78 2fqeA1 PHE 281 HB2 0.03 -0.07 0.04 -0.04 3.15 3.11 2fqeA1 PHE 281 HB3 0.04 0.03 0.05 -0.04 3.06 3.15 2fqeA1 PHE 281 HD2 0.10 0.04 -0.04 -0.04 7.28 7.34 2fqeA1 PHE 281 HE2 0.13 0.09 0.02 -0.04 7.38 7.58 2fqeA1 PHE 281 HZ 0.10 -0.07 -0.01 -0.04 7.32 7.29 2fqeA1 GLU 282 H 0.15 0.42 0.22 -0.55 8.60 8.85 2fqeA1 GLU 282 HA 0.05 0.39 1.19 -0.75 4.29 5.17 2fqeA1 GLU 282 HB2 0.08 -0.12 0.06 -0.04 2.09 2.07 2fqeA1 GLU 282 HB3 0.06 0.06 -0.02 -0.04 1.99 2.05 2fqeA1 GLU 282 HG2 0.05 0.02 -0.08 -0.04 2.34 2.29 2fqeA1 GLU 282 HG3 0.05 0.00 -0.19 -0.04 2.34 2.17 2fqeA1 VAL 283 H 0.04 0.60 0.35 -0.55 8.24 8.69 2fqeA1 VAL 283 HA 0.09 0.25 1.05 -0.75 4.13 4.77 2fqeA1 VAL 283 HB 0.08 0.02 -0.09 -0.04 2.12 2.08 2fqeA1 VAL 283 HG13 0.02 -0.02 -0.31 -0.04 0.97 0.62 2fqeA1 VAL 283 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 2fqeA1 LEU 284 H 0.15 0.60 0.35 -0.55 8.37 8.93 2fqeA1 LEU 284 HA 0.18 0.42 1.01 -0.75 4.35 5.21 2fqeA1 LEU 284 HB2 -0.03 -0.01 0.11 -0.04 1.64 1.67 2fqeA1 LEU 284 HB3 0.25 -0.03 -0.09 -0.04 1.64 1.73 2fqeA1 LEU 284 HG 0.15 0.02 -0.20 -0.04 1.64 1.57 2fqeA1 LEU 284 HD13 0.01 0.02 -0.15 -0.04 0.93 0.77 2fqeA1 LEU 284 HD23 -0.49 -0.00 -0.17 -0.04 0.89 0.19 2fqeA1 VAL 285 H 0.33 0.60 0.30 -0.55 8.24 8.92 2fqeA1 VAL 285 HA 0.34 0.21 0.84 -0.75 4.13 4.77 2fqeA1 VAL 285 HB 0.22 -0.02 -0.04 -0.04 2.12 2.24 2fqeA1 VAL 285 HG13 0.14 0.06 -0.09 -0.04 0.97 1.04 2fqeA1 VAL 285 HG23 0.16 0.02 -0.26 -0.04 0.95 0.82 2fqeA1 GLU 286 H 0.07 0.20 0.11 -0.55 8.60 8.44 2fqeA1 GLU 286 HA -0.78 0.18 0.71 -0.75 4.29 3.64 2fqeA1 GLU 286 HB2 -0.41 -0.01 0.08 -0.04 2.09 1.71 2fqeA1 GLU 286 HB3 -0.31 -0.05 0.07 -0.04 1.99 1.66 2fqeA1 GLU 286 HG2 -0.77 0.05 -0.10 -0.04 2.34 1.48 2fqeA1 GLU 286 HG3 -2.32 0.01 -0.05 -0.04 2.34 -0.06 2fqeA1 VAL 287 H -0.33 0.87 0.32 -0.55 8.24 8.55 2fqeA1 VAL 287 HA -0.04 0.10 0.80 -0.75 4.13 4.25 2fqeA1 VAL 287 HB -0.05 -0.06 0.21 -0.04 2.12 2.18 2fqeA1 VAL 287 HG13 0.07 0.03 -0.12 -0.04 0.97 0.90 2fqeA1 VAL 287 HG23 0.10 0.02 -0.22 -0.04 0.95 0.81 2fqeA1 ASN 288 H -0.15 0.21 -0.01 -0.55 8.53 8.03 2fqeA1 ASN 288 HA -0.15 0.18 0.70 -0.75 4.76 4.74 2fqeA1 ASN 288 HB2 -0.13 -0.01 0.10 -0.04 2.88 2.79 2fqeA1 ASN 288 HB3 -0.24 0.00 -0.06 -0.04 2.79 2.45 2fqeA1 ASN 288 HD21 -0.14 0.03 -0.01 -0.04 7.03 6.86 2fqeA1 ASN 288 HD22 -0.18 -0.02 -0.04 -0.04 7.74 7.45 2fqeA1 ASP 289 H -0.06 0.18 0.02 -0.55 8.40 7.99 2fqeA1 ASP 289 HA -0.04 0.16 0.38 -0.75 4.63 4.37 2fqeA1 ASP 289 HB2 -0.02 -0.14 0.21 -0.04 2.71 2.72 2fqeA1 ASP 289 HB3 -0.04 0.13 0.03 -0.04 2.70 2.78 2fqeA1 ASN 290 H -0.01 0.11 0.12 -0.55 8.53 8.20 2fqeA1 ASN 290 HA 0.01 0.21 0.55 -0.75 4.76 4.78 2fqeA1 LYS 291 H 0.02 -0.05 -0.23 -0.55 8.42 7.60 2fqeA1 LYS 291 HA 0.03 0.13 0.49 -0.75 4.32 4.21 2fqeA1 PRO 292 HA 0.06 0.31 0.72 -0.51 4.44 5.03 2fqeA1 PRO 292 HB2 0.02 -0.07 -0.01 -0.04 2.28 2.18 2fqeA1 PRO 292 HB3 -0.02 0.06 0.09 -0.04 2.02 2.10 2fqeA1 PRO 292 HG2 0.00 -0.03 0.10 -0.04 2.03 2.06 2fqeA1 PRO 292 HG3 -0.00 0.08 0.15 -0.04 2.03 2.22 2fqeA1 PRO 292 HD2 0.03 0.00 0.24 -0.04 3.68 3.91 2fqeA1 PRO 292 HD3 0.02 0.22 0.35 -0.04 3.65 4.20 2fqeA1 PHE 293 H -0.19 0.52 0.41 -0.55 8.34 8.53 2fqeA1 PHE 293 HA 0.02 0.10 0.57 -0.75 4.62 4.56 2fqeA1 PHE 293 HB2 0.02 -0.20 0.15 -0.04 3.15 3.08 2fqeA1 PHE 293 HB3 0.01 0.12 -0.08 -0.04 3.06 3.06 2fqeA1 PHE 293 HD2 0.01 0.10 -0.12 -0.04 7.28 7.22 2fqeA1 PHE 293 HE2 0.01 0.02 -0.12 -0.04 7.38 7.24 2fqeA1 PHE 293 HZ 0.02 0.02 -0.17 -0.04 7.32 7.15 2fqeA1 ASP 294 H 0.18 0.06 0.22 -0.55 8.40 8.31 2fqeA1 ASP 294 HA -0.04 0.31 1.21 -0.75 4.63 5.35 2fqeA1 ASP 294 HB2 0.08 -0.12 0.04 -0.04 2.71 2.67 2fqeA1 ASP 294 HB3 0.05 0.18 -0.09 -0.04 2.70 2.80 2fqeA1 LEU 295 H -0.03 0.40 0.27 -0.55 8.37 8.47 2fqeA1 LEU 295 HA 0.14 0.20 0.90 -0.75 4.35 4.83 2fqeA1 LEU 295 HB2 0.03 0.02 0.10 -0.04 1.64 1.75 2fqeA1 LEU 295 HB3 0.04 -0.07 0.16 -0.04 1.64 1.73 2fqeA1 LEU 295 HG 0.21 0.05 -0.18 -0.04 1.64 1.67 2fqeA1 LEU 295 HD13 0.05 0.05 0.01 -0.04 0.93 1.00 2fqeA1 LEU 295 HD23 -0.16 -0.01 -0.12 -0.04 0.89 0.56 2fqeA1 VAL 296 H 0.14 0.71 0.26 -0.55 8.24 8.80 2fqeA1 VAL 296 HA 0.07 0.14 0.94 -0.75 4.13 4.53 2fqeA1 VAL 296 HB 0.03 0.08 -0.24 -0.04 2.12 1.94 2fqeA1 VAL 296 HG13 0.03 -0.01 -0.38 -0.04 0.97 0.57 2fqeA1 VAL 296 HG23 0.05 0.00 -0.48 -0.04 0.95 0.48 2fqeA1 THR 297 H 0.06 0.80 0.23 -0.55 8.28 8.83 2fqeA1 THR 297 HA -0.10 0.30 0.77 -0.75 4.39 4.61 2fqeA1 THR 297 HB -0.27 -0.04 -0.08 -0.04 4.32 3.89 2fqeA1 THR 297 HG23 0.03 0.04 -0.02 -0.04 1.22 1.24 2fqeA1 LEU 298 H -0.09 0.66 0.22 -0.55 8.37 8.62 2fqeA1 LEU 298 HA -0.01 0.07 0.50 -0.75 4.35 4.15 2fqeA1 LEU 298 HB2 -0.05 -0.04 -0.04 -0.04 1.64 1.47 2fqeA1 LEU 298 HB3 -0.03 0.06 -0.03 -0.04 1.64 1.60 2fqeA1 LEU 298 HG -0.02 0.07 -0.15 -0.04 1.64 1.51 2fqeA1 LEU 298 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.74 2fqeA1 LEU 298 HD23 -0.00 -0.02 -0.18 -0.04 0.89 0.65 2fqeA1 PRO 299 HA -0.01 0.16 0.36 -0.51 4.44 4.44 2fqeA1 PRO 299 HB2 -0.02 -0.10 -0.08 -0.04 2.28 2.04 2fqeA1 PRO 299 HB3 -0.01 0.11 -0.03 -0.04 2.02 2.05 2fqeA1 PRO 299 HG2 -0.01 0.03 -0.19 -0.04 2.03 1.81 2fqeA1 PRO 299 HG3 0.00 0.13 -0.69 -0.04 2.03 1.44 2fqeA1 PRO 299 HD2 -0.02 0.02 0.05 -0.04 3.68 3.69 2fqeA1 PRO 299 HD3 -0.00 0.08 -0.14 -0.04 3.65 3.54 2fqeA1 VAL 300 H -0.07 0.19 0.09 -0.55 8.24 7.90 2fqeA1 VAL 300 HA -0.06 0.16 0.73 -0.75 4.13 4.21 2fqeA1 VAL 300 HB -0.08 -0.09 -0.12 -0.04 2.12 1.79 2fqeA1 VAL 300 HG13 -0.11 0.04 -0.36 -0.04 0.97 0.50 2fqeA1 VAL 300 HG23 -0.14 -0.01 -0.15 -0.04 0.95 0.61 2fqeA1 SER 301 H -0.05 0.13 -0.00 -0.55 8.46 7.99 2fqeA1 SER 301 HA -0.06 0.20 0.71 -0.75 4.49 4.58 2fqeA1 SER 301 HB2 -0.04 -0.10 0.21 -0.04 3.95 3.98 2fqeA1 SER 301 HB3 -0.04 0.14 0.10 -0.04 3.93 4.10 2fqeA1 GLN 302 H -0.11 0.42 -0.20 -0.55 8.47 8.04 2fqeA1 GLN 302 HA -0.08 0.11 0.64 -0.75 4.36 4.27 2fqeA1 GLN 302 HB2 -0.10 0.01 -0.24 -0.04 2.15 1.78 2fqeA1 GLN 302 HB3 -0.17 -0.02 -0.07 -0.04 2.02 1.73 2fqeA1 GLN 302 HG2 -0.14 0.14 -0.06 -0.04 2.40 2.30 2fqeA1 GLN 302 HG3 -0.09 -0.06 0.12 -0.04 2.39 2.31 2fqeA1 GLN 302 HE21 -0.10 0.54 0.22 -0.04 6.97 7.59 2fqeA1 GLN 302 HE22 -0.11 -0.02 0.10 -0.04 7.69 7.62 2fqeA1 MET 303 H -0.09 0.13 0.10 -0.55 8.47 8.07 2fqeA1 MET 303 HA -0.11 0.08 0.45 -0.75 4.52 4.18 2fqeA1 MET 303 HB2 -0.07 -0.01 0.19 -0.04 2.15 2.22 2fqeA1 MET 303 HB3 -0.07 0.02 0.00 -0.04 2.03 1.95 2fqeA1 MET 303 HG2 -0.05 -0.00 0.07 -0.04 2.63 2.61 2fqeA1 MET 303 HG3 -0.03 -0.01 0.05 -0.04 2.56 2.53 2fqeA1 MET 303 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 2fqeA1 GLY 304 H -0.20 0.37 0.29 -0.55 8.43 8.34 2fqeA1 GLY 304 HA2 -0.35 -0.02 0.38 -0.51 4.01 3.51 2fqeA1 GLY 304 HA3 -0.64 0.10 0.37 -0.51 4.01 3.33 2fqeA1 MET 305 H -0.35 0.56 -0.31 -0.55 8.47 7.82 2fqeA1 MET 305 HA -0.57 0.11 0.35 -0.75 4.52 3.65 2fqeA1 MET 305 HB2 -0.25 0.05 -0.03 -0.04 2.15 1.88 2fqeA1 MET 305 HB3 -0.31 0.02 0.07 -0.04 2.03 1.76 2fqeA1 MET 305 HG2 -0.36 0.17 -0.24 -0.04 2.63 2.16 2fqeA1 MET 305 HG3 -0.27 -0.15 -0.00 -0.04 2.56 2.10 2fqeA1 MET 305 HE3 -0.36 -0.01 -0.22 -0.04 2.10 1.46 2fqeA1 ALA 306 H -0.20 0.07 -0.21 -0.55 8.40 7.52 2fqeA1 ALA 306 HA -0.03 0.35 0.57 -0.75 4.34 4.47 2fqeA1 ALA 306 HB3 -0.07 0.07 -0.04 -0.04 1.41 1.33 2fqeA1 ILE 307 H -0.17 0.20 -0.44 -0.55 8.25 7.29 2fqeA1 ILE 307 HA -0.05 0.01 0.58 -0.75 4.18 3.97 2fqeA1 ILE 307 HB -0.09 0.10 -0.07 -0.04 1.89 1.78 2fqeA1 ILE 307 HG12 -0.28 -0.11 -0.15 -0.04 1.49 0.90 2fqeA1 ILE 307 HG13 -0.51 0.09 0.01 -0.04 1.21 0.77 2fqeA1 ILE 307 HG23 -0.07 0.01 -0.04 -0.04 0.93 0.79 2fqeA1 ILE 307 HD13 -0.31 -0.02 -0.26 -0.04 0.88 0.25 2fqeA1 ALA 308 H 0.01 0.09 0.11 -0.55 8.40 8.07 2fqeA1 ALA 308 HA -0.00 -0.16 0.45 -0.75 4.34 3.86 2fqeA1 ALA 308 HB3 0.01 0.02 0.09 -0.04 1.41 1.50 2fqeA1 PRO 309 HA -0.07 -0.05 0.36 -0.51 4.44 4.17 2fqeA1 PRO 309 HB2 -0.21 0.07 0.18 -0.04 2.28 2.28 2fqeA1 PRO 309 HB3 -0.11 -0.02 0.12 -0.04 2.02 1.97 2fqeA1 PRO 309 HG2 -0.39 0.06 0.02 -0.04 2.03 1.68 2fqeA1 PRO 309 HG3 -0.11 0.04 0.13 -0.04 2.03 2.05 2fqeA1 PRO 309 HD2 -0.18 0.12 0.16 -0.04 3.68 3.74 2fqeA1 PRO 309 HD3 0.00 0.10 0.48 -0.04 3.65 4.19 2fqeA1 PHE 310 H 0.11 0.63 0.05 -0.55 8.34 8.58 2fqeA1 PHE 310 HA 0.02 0.24 0.69 -0.75 4.62 4.81 2fqeA1 PHE 310 HB2 -0.10 0.18 0.03 -0.04 3.15 3.22 2fqeA1 PHE 310 HB3 -0.10 -0.00 0.18 -0.04 3.06 3.10 2fqeA1 PHE 310 HD2 -0.11 0.08 -0.06 -0.04 7.28 7.14 2fqeA1 PHE 310 HE2 -0.31 -0.04 -0.09 -0.04 7.38 6.89 2fqeA1 PHE 310 HZ -0.27 -0.11 -0.35 -0.04 7.32 6.55 2fqeA1 ASP 311 H 0.01 -0.10 -0.57 -0.55 8.40 7.20 2fqeA1 ASP 311 HA -0.00 0.13 0.53 -0.75 4.63 4.53 2fqeA1 ASP 311 HB2 -0.01 -0.06 0.08 -0.04 2.71 2.67 2fqeA1 ASP 311 HB3 -0.01 0.16 -0.01 -0.04 2.70 2.80 2fqeA1 LYS 312 H -0.01 0.27 -0.46 -0.55 8.42 7.66 2fqeA1 LYS 312 HA -0.02 0.13 0.76 -0.75 4.32 4.44 2fqeA1 LYS 312 HB2 -0.06 0.08 -0.06 -0.04 1.87 1.79 2fqeA1 LYS 312 HB3 -0.04 0.02 0.07 -0.04 1.79 1.79 2fqeA1 LYS 312 HG2 -0.03 0.03 -0.13 -0.04 1.46 1.29 2fqeA1 LYS 312 HG3 -0.03 -0.18 -0.54 -0.04 1.46 0.66 2fqeA1 LYS 312 HD2 -0.05 -0.00 -0.05 -0.04 1.69 1.54 2fqeA1 LYS 312 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 2fqeA1 LYS 312 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.88 2fqeA1 LYS 312 HE3 -0.03 -0.05 -0.07 -0.04 2.99 2.81 2fqeA1 PRO 313 HA 0.01 0.20 0.52 -0.51 4.44 4.65 2fqeA1 PRO 313 HB2 -0.03 -0.02 -0.03 -0.04 2.28 2.16 2fqeA1 PRO 313 HB3 -0.01 -0.01 -0.07 -0.04 2.02 1.90 2fqeA1 PRO 313 HG2 -0.02 0.00 0.05 -0.04 2.03 2.02 2fqeA1 PRO 313 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 2fqeA1 PRO 313 HD2 -0.03 0.05 0.18 -0.04 3.68 3.84 2fqeA1 PRO 313 HD3 -0.02 0.12 0.17 -0.04 3.65 3.88 2fqeA1 HIS 314 H 0.07 0.64 0.32 -0.55 8.41 8.89 2fqeA1 HIS 314 HA -0.16 0.19 0.93 -0.75 4.63 4.84 2fqeA1 HIS 314 HB2 -0.17 0.15 0.02 -0.04 3.26 3.23 2fqeA1 HIS 314 HB3 -0.02 -0.11 0.12 -0.04 3.20 3.15 2fqeA1 HIS 314 HD2 -0.91 0.05 -0.16 -0.04 6.97 5.90 2fqeA1 HIS 314 HE1 -0.13 -0.05 0.05 -0.04 7.75 7.58 2fqeA1 PRO 315 HA -0.09 0.03 0.52 -0.51 4.44 4.39 2fqeA1 PRO 315 HB2 -1.24 0.05 -0.14 -0.04 2.28 0.92 2fqeA1 PRO 315 HB3 -0.44 -0.02 0.02 -0.04 2.02 1.54 2fqeA1 PRO 315 HG2 -0.72 0.04 0.07 -0.04 2.03 1.37 2fqeA1 PRO 315 HG3 -0.51 0.02 0.04 -0.04 2.03 1.54 2fqeA1 PRO 315 HD2 -0.76 0.13 0.25 -0.04 3.68 3.26 2fqeA1 PRO 315 HD3 -0.29 0.15 0.09 -0.04 3.65 3.56 2fqeA1 VAL 316 H 0.02 0.67 0.41 -0.55 8.24 8.79 2fqeA1 VAL 316 HA 0.09 0.15 0.81 -0.75 4.13 4.43 2fqeA1 VAL 316 HB 0.14 0.01 -0.13 -0.04 2.12 2.09 2fqeA1 VAL 316 HG13 0.16 -0.01 -0.22 -0.04 0.97 0.86 2fqeA1 VAL 316 HG23 0.22 -0.02 -0.30 -0.04 0.95 0.81 2fqeA1 MET 317 H 0.08 0.33 0.30 -0.55 8.47 8.64 2fqeA1 MET 317 HA 0.31 0.19 0.30 -0.75 4.52 4.56 2fqeA1 MET 317 HB2 0.07 0.19 0.00 -0.04 2.15 2.37 2fqeA1 MET 317 HB3 0.07 0.06 -0.11 -0.04 2.03 2.01 2fqeA1 MET 317 HG2 0.01 -0.16 -0.09 -0.04 2.63 2.35 2fqeA1 MET 317 HG3 -0.02 0.01 -0.41 -0.04 2.56 2.09 2fqeA1 MET 317 HE3 -0.11 -0.01 -0.19 -0.04 2.10 1.75 2fqeA1 ARG 318 H 0.09 0.73 0.25 -0.55 8.46 8.98 2fqeA1 ARG 318 HA 0.01 0.06 0.79 -0.75 4.34 4.45 2fqeA1 ARG 318 HB2 -0.04 -0.02 -0.02 -0.04 1.90 1.78 2fqeA1 ARG 318 HB3 -0.12 0.08 0.08 -0.04 1.80 1.80 2fqeA1 ARG 318 HG2 -0.10 0.00 -0.11 -0.04 1.67 1.42 2fqeA1 ARG 318 HG3 -0.09 -0.06 -0.36 -0.04 1.67 1.11 2fqeA1 ARG 318 HD2 -0.06 -0.02 -0.14 -0.04 3.22 2.96 2fqeA1 ARG 318 HD3 -0.11 0.16 0.05 -0.04 3.22 3.27 2fqeA1 ILE 319 H -0.35 0.86 0.46 -0.55 8.25 8.67 2fqeA1 ILE 319 HA -0.14 0.25 1.09 -0.75 4.18 4.62 2fqeA1 ILE 319 HB -1.34 -0.03 0.14 -0.04 1.89 0.61 2fqeA1 ILE 319 HG12 -0.11 0.06 -0.11 -0.04 1.49 1.29 2fqeA1 ILE 319 HG13 -0.21 -0.05 -0.40 -0.04 1.21 0.52 2fqeA1 ILE 319 HG23 -0.12 0.01 -0.22 -0.04 0.93 0.56 2fqeA1 ILE 319 HD13 -0.23 -0.03 -0.15 -0.04 0.88 0.43 2fqeA1 GLN 320 H -0.10 0.75 0.22 -0.55 8.47 8.79 2fqeA1 GLN 320 HA -0.05 0.16 0.86 -0.75 4.36 4.57 2fqeA1 GLN 320 HB2 -0.07 -0.03 -0.08 -0.04 2.15 1.92 2fqeA1 GLN 320 HB3 -0.09 -0.04 -0.00 -0.04 2.02 1.84 2fqeA1 GLN 320 HG2 -0.06 -0.07 -0.07 -0.04 2.40 2.16 2fqeA1 GLN 320 HG3 -0.05 0.06 -0.29 -0.04 2.39 2.07 2fqeA1 GLN 320 HE21 -0.01 -0.03 0.07 -0.04 6.97 6.95 2fqeA1 GLN 320 HE22 -0.02 0.38 -0.02 -0.04 7.69 7.99 2fqeA1 PRO 321 HA 0.01 0.35 0.54 -0.51 4.44 4.83 2fqeA1 PRO 321 HB2 0.01 -0.10 -0.01 -0.04 2.28 2.14 2fqeA1 PRO 321 HB3 0.03 0.04 0.03 -0.04 2.02 2.08 2fqeA1 PRO 321 HG2 0.08 -0.07 -0.46 -0.04 2.03 1.54 2fqeA1 PRO 321 HG3 0.16 -0.01 -0.10 -0.04 2.03 2.04 2fqeA1 PRO 321 HD2 0.02 0.13 0.02 -0.04 3.68 3.81 2fqeA1 PRO 321 HD3 0.03 0.27 0.08 -0.04 3.65 4.00 2fqeA1 ILE 322 H -0.02 0.58 0.24 -0.55 8.25 8.51 2fqeA1 ILE 322 HA -0.02 0.14 0.69 -0.75 4.18 4.23 2fqeA1 ILE 322 HB -0.03 -0.09 -0.05 -0.04 1.89 1.67 2fqeA1 ILE 322 HG12 -0.06 0.09 -0.50 -0.04 1.49 0.99 2fqeA1 ILE 322 HG13 -0.03 -0.13 -0.39 -0.04 1.21 0.63 2fqeA1 ILE 322 HG23 -0.05 0.05 -0.24 -0.04 0.93 0.64 2fqeA1 ILE 322 HD13 -0.07 0.02 -0.22 -0.04 0.88 0.57 2fqeA1 ALA 323 H -0.02 0.18 0.01 -0.55 8.40 8.03 2fqeA1 ALA 323 HA -0.01 0.19 0.81 -0.75 4.34 4.58 2fqeA1 ALA 323 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 2fqeA1 ILE 324 H -0.00 0.30 -0.11 -0.55 8.25 7.88 2fqeA1 ILE 324 HA 0.00 0.15 0.77 -0.75 4.18 4.35 2fqeA1 ILE 324 HB 0.00 -0.07 0.12 -0.04 1.89 1.90 2fqeA1 ILE 324 HG12 -0.01 -0.05 -0.17 -0.04 1.49 1.22 2fqeA1 ILE 324 HG13 0.01 0.14 -0.31 -0.04 1.21 1.01 2fqeA1 ILE 324 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.70 2fqeA1 ILE 324 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.79 2fqeA1 SER 325 H 0.01 0.07 0.13 -0.55 8.46 8.12 2fqeA1 SER 325 HA 0.02 0.06 0.23 -0.75 4.49 4.04 2fqeA1 SER 325 HB2 0.02 -0.02 0.03 -0.04 3.95 3.94 2fqeA1 SER 325 HB3 0.02 0.03 0.04 -0.04 3.93 3.98 2fqeA1 ALA 326 H 0.03 0.32 0.28 -0.55 8.40 8.48 2fqeA1 ALA 326 HA 0.05 -0.02 0.49 -0.75 4.34 4.11 2fqeA1 ALA 326 HB3 0.06 0.06 0.09 -0.04 1.41 1.57 2fqeA1 SER 327 H 0.06 0.00 0.18 -0.55 8.46 8.16 2fqeA1 SER 327 HA 0.07 0.26 0.79 -0.75 4.49 4.85 2fqeA1 SER 327 HB2 0.04 0.03 0.15 -0.04 3.95 4.13 2fqeA1 SER 327 HB3 0.04 0.00 -0.06 -0.04 3.93 3.87 2fqeA1 GLY 328 H 0.09 -0.12 0.14 -0.55 8.43 8.00 2fqeA1 GLY 328 HA2 0.05 0.24 0.12 -0.51 4.01 3.91 2fqeA1 GLY 328 HA3 0.10 -0.05 0.25 -0.51 4.01 3.80 2fqeA1 ALA 329 H -0.06 0.59 0.36 -0.55 8.40 8.75 2fqeA1 ALA 329 HA -0.18 0.07 0.68 -0.75 4.34 4.16 2fqeA1 ALA 329 HB3 -0.06 0.03 -0.03 -0.04 1.41 1.31 2fqeA1 LEU 330 H -0.90 0.13 0.06 -0.55 8.37 7.11 2fqeA1 LEU 330 HA -0.55 0.20 0.84 -0.75 4.35 4.07 2fqeA1 LEU 330 HB2 -1.99 -0.05 -0.01 -0.04 1.64 -0.45 2fqeA1 LEU 330 HB3 -1.07 -0.05 0.13 -0.04 1.64 0.61 2fqeA1 LEU 330 HG -0.40 0.19 -0.25 -0.04 1.64 1.15 2fqeA1 LEU 330 HD13 -0.37 -0.01 -0.05 -0.04 0.93 0.46 2fqeA1 LEU 330 HD23 -0.82 -0.03 -0.08 -0.04 0.89 -0.08 2fqeA1 PRO 331 HA -0.11 0.05 0.50 -0.51 4.44 4.36 2fqeA1 PRO 331 HB2 -0.06 0.09 -0.10 -0.04 2.28 2.17 2fqeA1 PRO 331 HB3 -0.06 0.02 0.12 -0.04 2.02 2.06 2fqeA1 PRO 331 HG2 -0.07 -0.01 0.02 -0.04 2.03 1.93 2fqeA1 PRO 331 HG3 -0.09 0.28 -0.01 -0.04 2.03 2.17 2fqeA1 PRO 331 HD2 -0.16 0.03 0.10 -0.04 3.68 3.60 2fqeA1 PRO 331 HD3 -0.22 0.38 0.15 -0.04 3.65 3.92 2fqeA1 ASP 332 H -0.05 0.11 0.18 -0.55 8.40 8.08 2fqeA1 ASP 332 HA -0.04 0.09 0.48 -0.75 4.63 4.40 2fqeA1 ASP 332 HB2 -0.02 -0.03 0.11 -0.04 2.71 2.73 2fqeA1 ASP 332 HB3 -0.01 -0.01 -0.01 -0.04 2.70 2.62 2fqeA1 THR 333 H -0.03 0.15 -0.04 -0.55 8.28 7.81 2fqeA1 THR 333 HA -0.01 0.20 0.92 -0.75 4.39 4.76 2fqeA1 THR 333 HB -0.01 -0.05 0.03 -0.04 4.32 4.25 2fqeA1 THR 333 HG23 0.00 0.01 -0.10 -0.04 1.22 1.10 2fqeA1 LEU 334 H 0.00 0.72 0.32 -0.55 8.37 8.87 2fqeA1 LEU 334 HA -0.01 0.13 0.80 -0.75 4.35 4.53 2fqeA1 LEU 334 HB2 0.02 0.27 -0.19 -0.04 1.64 1.69 2fqeA1 LEU 334 HB3 0.02 -0.08 -0.04 -0.04 1.64 1.49 2fqeA1 LEU 334 HG -0.01 -0.06 -0.32 -0.04 1.64 1.20 2fqeA1 LEU 334 HD13 0.02 0.02 -0.23 -0.04 0.93 0.70 2fqeA1 LEU 334 HD23 -0.04 0.00 -0.12 -0.04 0.89 0.69 2fqeA1 SER 335 H 0.02 0.50 0.33 -0.55 8.46 8.76 2fqeA1 SER 335 HA 0.03 0.05 0.65 -0.75 4.49 4.47 2fqeA1 SER 335 HB2 0.05 0.05 -0.52 -0.04 3.95 3.50 2fqeA1 SER 335 HB3 0.06 0.07 -0.35 -0.04 3.93 3.66 2fqeA1 SER 336 H 0.05 0.17 0.11 -0.55 8.46 8.23 2fqeA1 SER 336 HA 0.02 0.00 0.93 -0.75 4.49 4.69 2fqeA1 SER 336 HB2 0.02 0.00 0.03 -0.04 3.95 3.96 2fqeA1 SER 336 HB3 0.02 0.00 0.00 -0.04 3.93 3.91 2fqeA1 LEU 337 H 0.00 0.19 0.05 -0.55 8.37 8.06 2fqeA1 LEU 337 HA 0.14 0.16 0.75 -0.75 4.35 4.65 2fqeA1 LEU 337 HB2 -0.12 -0.04 0.02 -0.04 1.64 1.46 2fqeA1 LEU 337 HB3 -0.25 0.18 -0.01 -0.04 1.64 1.52 2fqeA1 LEU 337 HG 0.05 0.02 -0.07 -0.04 1.64 1.60 2fqeA1 LEU 337 HD13 0.03 0.02 -0.36 -0.04 0.93 0.58 2fqeA1 LEU 337 HD23 -0.45 0.01 -0.02 -0.04 0.89 0.39 2fqeA1 PRO 338 HA 0.04 -0.02 0.46 -0.51 4.44 4.42 2fqeA1 PRO 338 HB2 0.10 0.23 -0.03 -0.04 2.28 2.54 2fqeA1 PRO 338 HB3 0.14 -0.04 0.10 -0.04 2.02 2.18 2fqeA1 PRO 338 HG2 0.20 0.08 0.01 -0.04 2.03 2.28 2fqeA1 PRO 338 HG3 0.45 0.01 0.06 -0.04 2.03 2.50 2fqeA1 PRO 338 HD2 0.24 0.09 0.19 -0.04 3.68 4.15 2fqeA1 PRO 338 HD3 0.31 0.12 0.17 -0.04 3.65 4.21 2fqeA1 ALA 339 H -0.01 0.01 0.13 -0.55 8.40 7.98 2fqeA1 ALA 339 HA -0.08 0.08 0.60 -0.75 4.34 4.20 2fqeA1 ALA 339 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.41 2fqeA1 LEU 340 H -0.11 0.06 0.11 -0.55 8.37 7.89 2fqeA1 LEU 340 HA -0.22 0.12 0.55 -0.75 4.35 4.05 2fqeA1 LEU 340 HB2 -0.10 -0.09 0.05 -0.04 1.64 1.46 2fqeA1 LEU 340 HB3 -0.14 0.09 0.01 -0.04 1.64 1.56 2fqeA1 LEU 340 HG -0.11 -0.04 0.08 -0.04 1.64 1.53 2fqeA1 LEU 340 HD13 -0.07 0.00 0.01 -0.04 0.93 0.83 2fqeA1 LEU 340 HD23 -0.16 0.03 -0.00 -0.04 0.89 0.72 2fqeA1 PRO 341 HA -0.14 0.02 0.47 -0.51 4.44 4.28 2fqeA1 PRO 341 HB2 -0.19 0.15 -0.07 -0.04 2.28 2.13 2fqeA1 PRO 341 HB3 -0.48 -0.01 0.06 -0.04 2.02 1.55 2fqeA1 PRO 341 HG2 -0.35 0.02 -0.06 -0.04 2.03 1.60 2fqeA1 PRO 341 HG3 -1.39 -0.01 -0.02 -0.04 2.03 0.57 2fqeA1 PRO 341 HD2 -0.39 0.06 0.18 -0.04 3.68 3.49 2fqeA1 PRO 341 HD3 -0.81 0.18 0.14 -0.04 3.65 3.13 2fqeA1 SER 342 H -0.05 0.07 0.12 -0.55 8.46 8.05 2fqeA1 SER 342 HA -0.04 0.04 0.53 -0.75 4.49 4.27 2fqeA1 SER 342 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 2fqeA1 SER 342 HB3 -0.01 -0.11 0.07 -0.04 3.93 3.84 2fqeA1 LEU 343 H -0.02 0.09 0.14 -0.55 8.37 8.03 2fqeA1 LEU 343 HA -0.02 0.18 0.35 -0.75 4.35 4.11 2fqeA1 LEU 343 HB2 -0.02 -0.04 0.10 -0.04 1.64 1.64 2fqeA1 LEU 343 HB3 -0.01 -0.02 -0.04 -0.04 1.64 1.53 2fqeA1 LEU 343 HG -0.01 -0.01 -0.03 -0.04 1.64 1.54 2fqeA1 LEU 343 HD13 -0.04 0.04 -0.13 -0.04 0.93 0.75 2fqeA1 LEU 343 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 2fqeA1 GLU 344 H -0.01 -0.01 -0.16 -0.55 8.60 7.88 2fqeA1 GLU 344 HA 0.00 0.00 0.33 -0.75 4.29 3.88 2fqeA1 GLU 344 HB2 0.00 0.01 0.07 -0.04 2.09 2.14 2fqeA1 GLU 344 HB3 0.00 0.04 -0.01 -0.04 1.99 1.98 2fqeA1 GLU 344 HG2 -0.00 0.03 0.02 -0.04 2.34 2.35 2fqeA1 GLU 344 HG3 -0.00 0.03 0.02 -0.04 2.34 2.34 2fqeA1 GLY 345 H 0.01 0.13 0.21 -0.55 8.43 8.23 2fqeA1 GLY 345 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 2fqeA1 GLY 345 HA3 0.02 0.07 0.34 -0.51 4.01 3.93 2fqeA1 LEU 346 H 0.02 0.33 -0.40 -0.55 8.37 7.78 2fqeA1 LEU 346 HA 0.06 0.08 0.50 -0.75 4.35 4.23 2fqeA1 LEU 346 HB2 0.04 -0.02 -0.02 -0.04 1.64 1.60 2fqeA1 LEU 346 HB3 0.08 -0.03 -0.08 -0.04 1.64 1.56 2fqeA1 LEU 346 HG 0.02 0.04 -0.15 -0.04 1.64 1.52 2fqeA1 LEU 346 HD13 0.03 -0.02 -0.27 -0.04 0.93 0.63 2fqeA1 LEU 346 HD23 0.08 0.05 -0.13 -0.04 0.89 0.85 2fqeA1 THR 347 H 0.07 0.17 0.22 -0.55 8.28 8.19 2fqeA1 THR 347 HA 0.01 0.06 0.69 -0.75 4.39 4.39 2fqeA1 THR 347 HB 0.09 -0.04 0.15 -0.04 4.32 4.48 2fqeA1 THR 347 HG23 -0.04 -0.00 -0.15 -0.04 1.22 0.98 2fqeA1 VAL 348 H -0.02 0.15 0.20 -0.55 8.24 8.01 2fqeA1 VAL 348 HA 0.01 0.40 1.02 -0.75 4.13 4.81 2fqeA1 VAL 348 HB -0.04 -0.06 0.14 -0.04 2.12 2.12 2fqeA1 VAL 348 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.73 2fqeA1 VAL 348 HG23 0.00 0.03 -0.06 -0.04 0.95 0.88 2fqeA1 ARG 349 H -0.13 0.55 0.27 -0.55 8.46 8.60 2fqeA1 ARG 349 HA -0.35 0.15 0.91 -0.75 4.34 4.30 2fqeA1 ARG 349 HB2 -1.31 -0.06 0.03 -0.04 1.90 0.52 2fqeA1 ARG 349 HB3 -1.01 0.06 -0.06 -0.04 1.80 0.74 2fqeA1 ARG 349 HG2 -0.58 0.08 -0.17 -0.04 1.67 0.95 2fqeA1 ARG 349 HG3 -0.45 -0.01 -0.30 -0.04 1.67 0.86 2fqeA1 ARG 349 HD2 -1.76 -0.02 -0.15 -0.04 3.22 1.26 2fqeA1 ARG 349 HD3 -2.19 0.02 -0.14 -0.04 3.22 0.87 2fqeA1 LYS 350 H -0.22 0.20 0.12 -0.55 8.42 7.96 2fqeA1 LYS 350 HA -0.12 0.23 0.93 -0.75 4.32 4.61 2fqeA1 LYS 350 HB2 -0.09 -0.01 0.08 -0.04 1.87 1.80 2fqeA1 LYS 350 HB3 -0.08 0.01 0.05 -0.04 1.79 1.73 2fqeA1 LYS 350 HG2 -0.08 0.01 -0.11 -0.04 1.46 1.23 2fqeA1 LYS 350 HG3 -0.11 0.02 0.05 -0.04 1.46 1.38 2fqeA1 LYS 350 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.57 2fqeA1 LYS 350 HD3 -0.05 0.00 -0.03 -0.04 1.68 1.57 2fqeA1 LYS 350 HE2 -0.06 -0.00 0.02 -0.04 2.99 2.91 2fqeA1 LYS 350 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.90 2fqeA1 LEU 351 H -0.12 0.85 0.32 -0.55 8.37 8.87 2fqeA1 LEU 351 HA -0.08 0.14 0.82 -0.75 4.35 4.48 2fqeA1 LEU 351 HB2 -0.20 0.00 0.06 -0.04 1.64 1.47 2fqeA1 LEU 351 HB3 -0.16 -0.01 -0.05 -0.04 1.64 1.38 2fqeA1 LEU 351 HG -0.04 0.07 -0.12 -0.04 1.64 1.51 2fqeA1 LEU 351 HD13 -0.42 -0.03 -0.48 -0.04 0.93 -0.04 2fqeA1 LEU 351 HD23 0.22 -0.00 -0.18 -0.04 0.89 0.90 2fqeA1 GLN 352 H -0.05 0.17 0.07 -0.55 8.47 8.11 2fqeA1 GLN 352 HA -0.06 0.15 0.92 -0.75 4.36 4.62 2fqeA1 GLN 352 HB2 -0.03 0.00 0.05 -0.04 2.15 2.12 2fqeA1 GLN 352 HB3 -0.02 -0.12 0.18 -0.04 2.02 2.02 2fqeA1 GLN 352 HG2 -0.01 -0.04 -0.08 -0.04 2.40 2.22 2fqeA1 GLN 352 HG3 -0.02 0.07 -0.44 -0.04 2.39 1.96 2fqeA1 GLN 352 HE21 -0.01 -0.02 -0.08 -0.04 6.97 6.82 2fqeA1 GLN 352 HE22 -0.01 0.40 -0.04 -0.04 7.69 7.99 2fqeA1 LEU 353 H -0.08 0.68 0.40 -0.55 8.37 8.82 2fqeA1 LEU 353 HA -0.05 0.24 0.88 -0.75 4.35 4.67 2fqeA1 LEU 353 HB2 -0.18 -0.01 0.14 -0.04 1.64 1.54 2fqeA1 LEU 353 HB3 -0.27 -0.01 0.06 -0.04 1.64 1.38 2fqeA1 LEU 353 HG -0.16 0.09 -0.01 -0.04 1.64 1.52 2fqeA1 LEU 353 HD13 -0.12 -0.02 -0.11 -0.04 0.93 0.64 2fqeA1 LEU 353 HD23 -0.08 -0.03 -0.20 -0.04 0.89 0.54 2fqeA1 SER 354 H -0.04 0.58 0.35 -0.55 8.46 8.80 2fqeA1 SER 354 HA -0.01 0.13 0.56 -0.75 4.49 4.42 2fqeA1 SER 354 HB2 0.01 0.01 -0.01 -0.04 3.95 3.92 2fqeA1 SER 354 HB3 -0.00 0.09 -0.30 -0.04 3.93 3.68 2fqeA1 MET 355 H 0.01 0.26 0.12 -0.55 8.47 8.32 2fqeA1 MET 355 HA 0.00 0.00 0.91 -0.75 4.52 4.68 2fqeA1 MET 355 HB2 0.02 0.00 0.03 -0.04 2.15 2.16 2fqeA1 MET 355 HB3 -0.01 0.00 0.05 -0.04 2.03 2.03 2fqeA1 MET 355 HG2 -0.12 0.09 -0.08 -0.04 2.63 2.48 2fqeA1 MET 355 HG3 0.00 -0.12 -0.41 -0.04 2.56 1.99 2fqeA1 MET 355 HE3 -0.03 0.00 0.07 -0.04 2.10 2.10 2fqeA1 ASP 356 H 0.04 0.69 0.22 -0.55 8.40 8.80 2fqeA1 ASP 356 HA 0.03 0.14 0.54 -0.75 4.63 4.59 2fqeA1 ASP 356 HB2 0.05 0.23 0.24 -0.04 2.71 3.19 2fqeA1 ASP 356 HB3 0.06 -0.17 0.19 -0.04 2.70 2.73 2fqeA1 PRO 357 HA 0.02 0.10 0.46 -0.51 4.44 4.51 2fqeA1 PRO 357 HB2 0.02 -0.03 0.08 -0.04 2.28 2.32 2fqeA1 PRO 357 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 2fqeA1 PRO 357 HG2 0.02 0.05 0.12 -0.04 2.03 2.18 2fqeA1 PRO 357 HG3 0.02 0.11 0.15 -0.04 2.03 2.27 2fqeA1 PRO 357 HD2 0.03 0.07 0.28 -0.04 3.68 4.01 2fqeA1 PRO 357 HD3 0.02 0.30 0.30 -0.04 3.65 4.24 2fqeA1 MET 358 H 0.03 0.16 -0.22 -0.55 8.47 7.90 2fqeA1 MET 358 HA 0.03 0.05 0.36 -0.75 4.52 4.20 2fqeA1 MET 358 HB2 0.04 0.04 0.08 -0.04 2.15 2.26 2fqeA1 MET 358 HB3 0.05 0.02 0.01 -0.04 2.03 2.06 2fqeA1 MET 358 HG2 0.05 0.06 -0.06 -0.04 2.63 2.64 2fqeA1 MET 358 HG3 0.04 -0.07 -0.05 -0.04 2.56 2.44 2fqeA1 MET 358 HE3 0.03 0.02 -0.01 -0.04 2.10 2.10 2fqeA1 LEU 359 H 0.05 0.19 -0.23 -0.55 8.37 7.83 2fqeA1 LEU 359 HA 0.04 -0.01 0.43 -0.75 4.35 4.06 2fqeA1 LEU 359 HB2 0.06 -0.05 0.15 -0.04 1.64 1.76 2fqeA1 LEU 359 HB3 0.04 0.10 0.05 -0.04 1.64 1.79 2fqeA1 LEU 359 HG 0.11 -0.04 0.05 -0.04 1.64 1.72 2fqeA1 LEU 359 HD13 0.05 0.02 -0.15 -0.04 0.93 0.81 2fqeA1 LEU 359 HD23 -0.01 -0.05 -0.02 -0.04 0.89 0.78 2fqeA1 ASP 360 H 0.03 0.43 -0.26 -0.55 8.40 8.05 2fqeA1 ASP 360 HA 0.03 0.04 -11.17 -0.75 4.63 -7.23 2fqeA1 ASP 360 HB2 0.03 -0.00 -0.13 -0.04 2.71 2.57 2fqeA1 ASP 360 HB3 0.03 0.15 0.05 -0.04 2.70 2.89 2fqeA1 MET 361 H 0.02 0.52 -0.11 -0.55 8.47 8.36 2fqeA1 MET 361 HA 0.02 0.06 0.49 -0.75 4.52 4.32 2fqeA1 MET 361 HB2 0.02 0.07 0.12 -0.04 2.15 2.32 2fqeA1 MET 361 HB3 0.02 -0.02 -0.02 -0.04 2.03 1.97 2fqeA1 MET 361 HG2 0.01 -0.01 0.00 -0.04 2.63 2.60 2fqeA1 MET 361 HG3 0.02 -0.01 -0.04 -0.04 2.56 2.48 2fqeA1 MET 361 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 2fqeA1 MET 362 H 0.02 0.69 0.07 -0.55 8.47 8.70 2fqeA1 MET 362 HA 0.01 -0.01 0.50 -0.75 4.52 4.26 2fqeA1 MET 362 HB2 0.02 0.29 0.19 -0.04 2.15 2.61 2fqeA1 MET 362 HB3 -0.00 -0.00 0.06 -0.04 2.03 2.05 2fqeA1 MET 362 HG2 -0.00 -0.08 -0.03 -0.04 2.63 2.48 2fqeA1 MET 362 HG3 0.01 -0.02 0.07 -0.04 2.56 2.57 2fqeA1 MET 362 HE3 0.03 0.00 0.01 -0.04 2.10 2.10 2fqeA1 GLY 363 H 0.00 0.94 -0.03 -0.55 8.43 8.80 2fqeA1 GLY 363 HA2 -0.03 -0.13 0.24 -0.51 4.01 3.58 2fqeA1 GLY 363 HA3 0.00 0.14 0.32 -0.51 4.01 3.96 2fqeA1 MET 364 H 0.02 0.60 -0.06 -0.55 8.47 8.47 2fqeA1 MET 364 HA 0.03 -0.00 0.46 -0.75 4.52 4.25 2fqeA1 MET 364 HB2 0.02 0.35 0.29 -0.04 2.15 2.77 2fqeA1 MET 364 HB3 0.02 0.00 0.04 -0.04 2.03 2.04 2fqeA1 MET 364 HG2 0.01 -0.03 -0.00 -0.04 2.63 2.58 2fqeA1 MET 364 HG3 0.02 -0.07 0.06 -0.04 2.56 2.52 2fqeA1 MET 364 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 2fqeA1 GLN 365 H 0.01 0.67 -0.13 -0.55 8.47 8.48 2fqeA1 GLN 365 HA 0.01 -0.02 0.47 -0.75 4.36 4.08 2fqeA1 MET 366 H -0.00 0.54 -0.10 -0.55 8.47 8.37 2fqeA1 MET 366 HA -0.01 0.02 0.43 -0.75 4.52 4.20 2fqeA1 MET 366 HB2 -0.02 0.14 0.17 -0.04 2.15 2.39 2fqeA1 MET 366 HB3 -0.02 -0.02 -0.02 -0.04 2.03 1.93 2fqeA1 MET 366 HG2 -0.03 0.03 0.07 -0.04 2.63 2.65 2fqeA1 MET 366 HG3 -0.03 0.02 0.04 -0.04 2.56 2.55 2fqeA1 MET 366 HE3 -0.06 0.03 -0.01 -0.04 2.10 2.02 2fqeA1 LEU 367 H 0.04 0.46 -0.17 -0.55 8.37 8.16 2fqeA1 LEU 367 HA 0.18 0.03 0.47 -0.75 4.35 4.27 2fqeA1 LEU 367 HB2 0.10 0.06 0.11 -0.04 1.64 1.87 2fqeA1 LEU 367 HB3 0.07 0.09 0.14 -0.04 1.64 1.90 2fqeA1 LEU 367 HG 0.15 -0.07 -0.08 -0.04 1.64 1.60 2fqeA1 LEU 367 HD13 0.30 0.00 0.01 -0.04 0.93 1.20 2fqeA1 LEU 367 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 2fqeA1 MET 368 H 0.05 0.68 -0.02 -0.55 8.47 8.64 2fqeA1 MET 368 HA 0.07 0.03 0.52 -0.75 4.52 4.39 2fqeA1 MET 368 HB2 0.02 0.10 0.15 -0.04 2.15 2.39 2fqeA1 MET 368 HB3 0.03 -0.08 0.00 -0.04 2.03 1.93 2fqeA1 MET 368 HG2 0.03 0.29 0.03 -0.04 2.63 2.93 2fqeA1 MET 368 HG3 0.02 -0.06 -0.04 -0.04 2.56 2.44 2fqeA1 MET 368 HE3 0.02 -0.04 -0.18 -0.04 2.10 1.86 2fqeA1 GLU 369 H 0.01 0.66 -0.07 -0.55 8.60 8.65 2fqeA1 GLU 369 HA -0.01 -0.00 0.48 -0.75 4.29 4.01 2fqeA1 GLU 369 HB2 -0.01 0.14 0.20 -0.04 2.09 2.38 2fqeA1 GLU 369 HB3 -0.03 -0.01 -0.01 -0.04 1.99 1.89 2fqeA1 GLU 369 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.24 2fqeA1 GLU 369 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 2fqeA1 LYS 370 H -0.03 0.46 -0.21 -0.55 8.42 8.09 2fqeA1 LYS 370 HA -0.19 0.03 0.43 -0.75 4.32 3.83 2fqeA1 LYS 370 HB2 -0.16 0.01 0.13 -0.04 1.87 1.81 2fqeA1 LYS 370 HB3 -0.29 0.04 0.15 -0.04 1.79 1.64 2fqeA1 LYS 370 HG2 -1.16 0.01 -0.05 -0.04 1.46 0.22 2fqeA1 LYS 370 HG3 -0.49 0.00 0.09 -0.04 1.46 1.02 2fqeA1 LYS 370 HD2 -0.18 -0.03 0.01 -0.04 1.69 1.45 2fqeA1 LYS 370 HD3 -0.20 -0.04 -0.01 -0.04 1.68 1.40 2fqeA1 LYS 370 HE2 -0.20 0.02 -0.00 -0.04 2.99 2.76 2fqeA1 LYS 370 HE3 -0.23 0.02 0.02 -0.04 2.99 2.76 2fqeA1 TYR 371 H 0.08 0.35 -0.03 -0.55 8.29 8.14 2fqeA1 TYR 371 HA 0.01 0.20 0.92 -0.75 4.56 4.94 2fqeA1 TYR 371 HB2 0.03 0.07 0.06 -0.04 3.06 3.18 2fqeA1 TYR 371 HB3 0.03 -0.11 -0.00 -0.04 2.98 2.85 2fqeA1 TYR 371 HD2 0.05 0.05 0.03 -0.04 7.15 7.24 2fqeA1 TYR 371 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 2fqeA1 GLY 372 H 0.09 0.38 0.17 -0.55 8.43 8.53 2fqeA1 GLY 372 HA2 0.04 0.17 0.42 -0.51 4.01 4.13 2fqeA1 GLY 372 HA3 0.04 0.04 0.63 -0.51 4.01 4.21 2fqeA1 ASP 373 H 0.03 0.20 0.19 -0.55 8.40 8.27 2fqeA1 ASP 373 HA 0.02 0.05 0.27 -0.75 4.63 4.22 2fqeA1 GLN 374 H 0.04 0.21 -0.47 -0.55 8.47 7.71 2fqeA1 GLN 374 HA 0.00 0.06 0.44 -0.75 4.36 4.11 2fqeA1 GLN 374 HB2 0.04 -0.01 0.08 -0.04 2.15 2.22 2fqeA1 GLN 374 HB3 0.07 0.14 -0.04 -0.04 2.02 2.15 2fqeA1 GLN 374 HG2 0.03 -0.01 0.07 -0.04 2.40 2.45 2fqeA1 GLN 374 HG3 -0.02 -0.01 -0.06 -0.04 2.39 2.26 2fqeA1 GLN 374 HE21 -0.00 0.02 0.03 -0.04 6.97 6.97 2fqeA1 GLN 374 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 2fqeA1 ALA 375 H 0.05 0.65 -0.32 -0.55 8.40 8.23 2fqeA1 ALA 375 HA -0.10 0.05 0.28 -0.75 4.34 3.81 2fqeA1 ALA 375 HB3 0.07 0.01 -0.04 -0.04 1.41 1.41 2fqeA1 MET 376 H -0.01 0.31 -0.53 -0.55 8.47 7.70 2fqeA1 MET 376 HA -0.04 0.13 0.74 -0.75 4.52 4.59 2fqeA1 MET 376 HB2 -0.01 0.10 0.01 -0.04 2.15 2.21 2fqeA1 MET 376 HB3 -0.02 -0.06 0.11 -0.04 2.03 2.02 2fqeA1 MET 376 HG2 0.00 -0.04 -0.18 -0.04 2.63 2.37 2fqeA1 MET 376 HG3 0.00 -0.02 -0.05 -0.04 2.56 2.45 2fqeA1 MET 376 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.03 2fqeA1 ALA 377 H -0.04 0.48 -0.36 -0.55 8.40 7.92 2fqeA1 ALA 377 HA -0.03 -0.03 0.44 -0.75 4.34 3.97 2fqeA1 ALA 377 HB3 -0.03 0.01 0.06 -0.04 1.41 1.40 2fqeA1 GLY 378 H -0.03 0.10 0.13 -0.55 8.43 8.09 2fqeA1 GLY 378 HA2 -0.03 0.01 0.29 -0.51 4.01 3.77 2fqeA1 GLY 378 HA3 -0.04 0.20 0.42 -0.51 4.01 4.08 2fqeA1 MET 379 H -0.04 0.33 -0.66 -0.55 8.47 7.56 2fqeA1 MET 379 HA -0.04 0.11 0.20 -0.75 4.52 4.05 2fqeA1 MET 379 HB2 -0.03 0.24 0.06 -0.04 2.15 2.38 2fqeA1 MET 379 HB3 -0.02 -0.06 0.00 -0.04 2.03 1.91 2fqeA1 MET 379 HG2 -0.05 0.11 -0.34 -0.04 2.63 2.30 2fqeA1 MET 379 HG3 -0.04 -0.07 -0.04 -0.04 2.56 2.37 2fqeA1 MET 379 HE3 -0.03 0.01 -0.02 -0.04 2.10 2.02 2fqeA1 ASP 403 HA -0.00 -0.09 0.24 -0.75 4.63 4.03 2fqeA1 ASP 403 HB2 0.04 0.05 0.06 -0.04 2.71 2.81 2fqeA1 ASP 403 HB3 0.08 0.05 0.09 -0.04 2.70 2.88 2fqeA1 PHE 404 H 0.00 0.14 0.09 -0.55 8.34 8.02 2fqeA1 PHE 404 HA 0.01 0.08 0.47 -0.75 4.62 4.43 2fqeA1 PHE 404 HB2 -0.05 0.04 0.10 -0.04 3.15 3.20 2fqeA1 PHE 404 HB3 -0.02 -0.01 0.09 -0.04 3.06 3.08 2fqeA1 PHE 404 HD2 -0.14 0.03 -0.18 -0.04 7.28 6.95 2fqeA1 PHE 404 HE2 -0.27 0.04 -0.15 -0.04 7.38 6.96 2fqeA1 PHE 404 HZ -0.13 0.19 0.03 -0.04 7.32 7.37 2fqeA1 HIS 405 H -0.34 0.04 -0.45 -0.55 8.41 7.11 2fqeA1 HIS 405 HA -0.20 0.09 0.37 -0.75 4.63 4.14 2fqeA1 HIS 405 HB2 -0.36 -0.03 0.01 -0.04 3.26 2.84 2fqeA1 HIS 405 HB3 -0.53 0.09 0.08 -0.04 3.20 2.80 2fqeA1 HIS 405 HD2 -0.13 0.09 0.05 -0.04 6.97 6.93 2fqeA1 HIS 405 HE1 -0.28 -0.02 0.01 -0.04 7.75 7.42 2fqeA1 HIS 406 H 0.05 0.23 -0.44 -0.55 8.41 7.71 2fqeA1 HIS 406 HA 0.09 0.30 0.68 -0.75 4.63 4.94 2fqeA1 HIS 406 HB2 0.04 -0.02 0.04 -0.04 3.26 3.28 2fqeA1 HIS 406 HB3 0.05 -0.02 0.20 -0.04 3.20 3.39 2fqeA1 HIS 406 HD2 0.10 0.04 0.00 -0.04 6.97 7.07 2fqeA1 HIS 406 HE1 -0.00 -0.06 -0.06 -0.04 7.75 7.59 2fqeA1 ALA 407 H 0.10 0.37 0.01 -0.55 8.40 8.33 2fqeA1 ALA 407 HA 0.09 0.11 0.49 -0.75 4.34 4.27 2fqeA1 ALA 407 HB3 0.10 -0.01 0.16 -0.04 1.41 1.62 2fqeA1 ASN 408 H 0.09 0.48 0.07 -0.55 8.53 8.62 2fqeA1 ASN 408 HA 0.02 0.08 0.96 -0.75 4.76 5.06 2fqeA1 ASN 408 HB2 0.09 0.09 -0.17 -0.04 2.88 2.84 2fqeA1 ASN 408 HB3 0.03 -0.04 -0.01 -0.04 2.79 2.73 2fqeA1 ASN 408 HD21 0.07 0.31 0.06 -0.04 7.03 7.42 2fqeA1 ASN 408 HD22 0.12 0.01 0.09 -0.04 7.74 7.92 2fqeA1 LYS 409 H 0.02 0.52 0.29 -0.55 8.42 8.70 2fqeA1 LYS 409 HA 0.10 0.37 0.79 -0.75 4.32 4.82 2fqeA1 LYS 409 HB2 0.04 -0.11 -0.26 -0.04 1.87 1.49 2fqeA1 LYS 409 HB3 0.06 -0.08 -0.42 -0.04 1.79 1.30 2fqeA1 LYS 409 HG2 0.08 0.19 -0.65 -0.04 1.46 1.05 2fqeA1 LYS 409 HG3 0.06 0.00 -0.77 -0.04 1.46 0.71 2fqeA1 LYS 409 HD2 0.04 -0.11 -0.31 -0.04 1.69 1.26 2fqeA1 LYS 409 HD3 0.05 0.07 -0.48 -0.04 1.68 1.27 2fqeA1 LYS 409 HE2 0.05 -0.06 -0.13 -0.04 2.99 2.81 2fqeA1 LYS 409 HE3 0.04 -0.04 -0.09 -0.04 2.99 2.86 2fqeA1 ILE 410 H 0.10 0.77 0.26 -0.55 8.25 8.83 2fqeA1 ILE 410 HA 0.04 0.29 0.76 -0.75 4.18 4.51 2fqeA1 ILE 410 HB 0.14 0.09 0.03 -0.04 1.89 2.11 2fqeA1 ILE 410 HG12 0.14 0.05 -0.16 -0.04 1.49 1.47 2fqeA1 ILE 410 HG13 0.17 -0.07 -0.35 -0.04 1.21 0.91 2fqeA1 ILE 410 HG23 0.08 -0.02 -0.20 -0.04 0.93 0.76 2fqeA1 ILE 410 HD13 0.38 -0.02 -0.28 -0.04 0.88 0.91 2fqeA1 ASN 411 H 0.01 0.60 0.23 -0.55 8.53 8.82 2fqeA1 ASN 411 HA 0.00 -0.01 0.36 -0.75 4.76 4.36 2fqeA1 ASN 411 HB2 0.04 0.14 -0.09 -0.04 2.88 2.93 2fqeA1 ASN 411 HB3 0.01 0.03 0.25 -0.04 2.79 3.04 2fqeA1 ASN 411 HD21 -0.04 0.42 0.22 -0.04 7.03 7.59 2fqeA1 ASN 411 HD22 0.03 0.02 0.03 -0.04 7.74 7.78 2fqeA1 GLY 412 H 0.02 0.09 -0.40 -0.55 8.43 7.59 2fqeA1 GLY 412 HA2 0.02 -0.03 0.14 -0.51 4.01 3.63 2fqeA1 GLY 412 HA3 0.02 0.06 0.30 -0.51 4.01 3.87 2fqeA1 GLN 413 H 0.05 0.42 -0.42 -0.55 8.47 7.98 2fqeA1 GLN 413 HA 0.04 0.12 0.94 -0.75 4.36 4.71 2fqeA1 GLN 413 HB2 0.06 0.05 0.09 -0.04 2.15 2.31 2fqeA1 GLN 413 HB3 0.03 0.06 0.01 -0.04 2.02 2.09 2fqeA1 GLN 413 HG2 0.01 0.02 -0.08 -0.04 2.40 2.31 2fqeA1 GLN 413 HG3 0.03 0.13 -0.23 -0.04 2.39 2.27 2fqeA1 GLN 413 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.90 2fqeA1 GLN 413 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64 2fqeA1 ALA 414 H 0.07 0.10 0.11 -0.55 8.40 8.13 2fqeA1 ALA 414 HA 0.16 0.27 0.99 -0.75 4.34 5.01 2fqeA1 ALA 414 HB3 0.18 0.03 0.15 -0.04 1.41 1.74 2fqeA1 PHE 415 H 0.31 0.38 0.40 -0.55 8.34 8.87 2fqeA1 PHE 415 HA 0.08 0.07 0.41 -0.75 4.62 4.42 2fqeA1 PHE 415 HB2 0.11 0.09 0.09 -0.04 3.15 3.40 2fqeA1 PHE 415 HB3 0.14 -0.06 0.10 -0.04 3.06 3.20 2fqeA1 PHE 415 HD2 0.18 0.05 -0.20 -0.04 7.28 7.27 2fqeA1 PHE 415 HE2 0.11 -0.04 -0.21 -0.04 7.38 7.19 2fqeA1 PHE 415 HZ -0.02 0.01 -0.16 -0.04 7.32 7.10 2fqeA1 ASP 416 H -0.22 0.20 0.20 -0.55 8.40 8.03 2fqeA1 ASP 416 HA -0.36 0.15 0.89 -0.75 4.63 4.55 2fqeA1 ASP 416 HB2 -0.14 0.15 0.11 -0.04 2.71 2.79 2fqeA1 ASP 416 HB3 -0.17 0.07 0.23 -0.04 2.70 2.79 2fqeA1 MET 417 H -0.57 0.22 0.03 -0.55 8.47 7.61 2fqeA1 MET 417 HA -0.64 0.08 0.15 -0.75 4.52 3.36 2fqeA1 MET 417 HB2 -0.40 0.01 0.02 -0.04 2.15 1.75 2fqeA1 MET 417 HB3 -0.29 0.02 -0.01 -0.04 2.03 1.70 2fqeA1 MET 417 HG2 -0.10 0.04 -0.06 -0.04 2.63 2.47 2fqeA1 MET 417 HG3 0.07 -0.01 0.01 -0.04 2.56 2.59 2fqeA1 MET 417 HE3 -0.13 0.01 -0.06 -0.04 2.10 1.88 2fqeA1 ASN 418 H -0.25 0.03 -0.55 -0.55 8.53 7.21 2fqeA1 ASN 418 HA -0.13 0.21 0.63 -0.75 4.76 4.72 2fqeA1 ASN 418 HB2 -0.12 -0.00 -0.02 -0.04 2.88 2.69 2fqeA1 ASN 418 HB3 -0.10 0.01 0.09 -0.04 2.79 2.75 2fqeA1 ASN 418 HD21 -0.11 -0.00 -0.09 -0.04 7.03 6.79 2fqeA1 ASN 418 HD22 -0.11 0.07 -0.05 -0.04 7.74 7.61 2fqeA1 LYS 419 H -0.16 0.38 -0.33 -0.55 8.42 7.76 2fqeA1 LYS 419 HA -0.07 0.19 0.87 -0.75 4.32 4.55 2fqeA1 LYS 419 HB2 -0.08 -0.06 -0.22 -0.04 1.87 1.47 2fqeA1 LYS 419 HB3 -0.09 -0.02 0.12 -0.04 1.79 1.76 2fqeA1 LYS 419 HG2 -0.04 -0.03 -0.05 -0.04 1.46 1.31 2fqeA1 LYS 419 HG3 -0.04 0.17 -0.18 -0.04 1.46 1.37 2fqeA1 LYS 419 HD2 -0.04 0.03 -0.00 -0.04 1.69 1.64 2fqeA1 LYS 419 HD3 -0.04 -0.06 -0.04 -0.04 1.68 1.50 2fqeA1 LYS 419 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.86 2fqeA1 LYS 419 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2fqeA1 PRO 420 HA -0.04 0.06 0.51 -0.51 4.44 4.45 2fqeA1 PRO 420 HB2 -0.04 -0.02 -0.06 -0.04 2.28 2.12 2fqeA1 PRO 420 HB3 -0.07 -0.04 -0.20 -0.04 2.02 1.67 2fqeA1 PRO 420 HG2 -0.06 -0.07 -0.01 -0.04 2.03 1.85 2fqeA1 PRO 420 HG3 -0.07 0.09 -0.07 -0.04 2.03 1.94 2fqeA1 PRO 420 HD2 -0.05 0.09 0.13 -0.04 3.68 3.80 2fqeA1 PRO 420 HD3 -0.07 0.19 -0.24 -0.04 3.65 3.49 2fqeA1 MET 421 H -0.11 0.52 0.40 -0.55 8.47 8.73 2fqeA1 MET 421 HA 0.00 0.07 0.39 -0.75 4.52 4.23 2fqeA1 MET 421 HB2 -0.03 -0.02 0.22 -0.04 2.15 2.29 2fqeA1 MET 421 HB3 -0.24 -0.03 0.07 -0.04 2.03 1.79 2fqeA1 MET 421 HG2 0.19 -0.03 0.02 -0.04 2.63 2.76 2fqeA1 MET 421 HG3 0.06 0.02 0.11 -0.04 2.56 2.72 2fqeA1 MET 421 HE3 0.08 0.02 0.04 -0.04 2.10 2.20 2fqeA1 PHE 422 H -0.33 0.22 -0.03 -0.55 8.34 7.65 2fqeA1 PHE 422 HA 0.02 0.12 0.45 -0.75 4.62 4.45 2fqeA1 PHE 422 HB2 -0.02 0.02 0.01 -0.04 3.15 3.12 2fqeA1 PHE 422 HB3 -0.04 0.17 -0.07 -0.04 3.06 3.08 2fqeA1 PHE 422 HD2 -0.04 0.03 -0.51 -0.04 7.28 6.73 2fqeA1 PHE 422 HE2 -0.30 0.01 -0.17 -0.04 7.38 6.88 2fqeA1 PHE 422 HZ -1.28 0.00 -0.18 -0.04 7.32 5.82 2fqeA1 ALA 423 H 0.24 0.21 0.11 -0.55 8.40 8.42 2fqeA1 ALA 423 HA 0.23 0.14 0.92 -0.75 4.34 4.87 2fqeA1 ALA 423 HB3 0.12 0.01 0.02 -0.04 1.41 1.52 2fqeA1 ALA 424 H 0.44 0.52 0.18 -0.55 8.40 9.00 2fqeA1 ALA 424 HA 0.30 0.05 0.71 -0.75 4.34 4.65 2fqeA1 ALA 424 HB3 0.53 0.00 0.01 -0.04 1.41 1.90 2fqeA1 ALA 425 H 0.27 0.08 0.12 -0.55 8.40 8.32 2fqeA1 ALA 425 HA 0.16 0.04 0.45 -0.75 4.34 4.23 2fqeA1 ALA 425 HB3 0.15 0.04 0.05 -0.04 1.41 1.60 2fqeA1 LYS 426 H 0.12 0.13 0.17 -0.55 8.42 8.29 2fqeA1 LYS 426 HA 0.20 0.23 1.02 -0.75 4.32 5.02 2fqeA1 LYS 426 HB2 0.11 0.03 0.06 -0.04 1.87 2.03 2fqeA1 LYS 426 HB3 0.07 -0.04 0.09 -0.04 1.79 1.87 2fqeA1 LYS 426 HG2 0.04 0.04 -0.17 -0.04 1.46 1.33 2fqeA1 LYS 426 HG3 0.11 0.09 -0.09 -0.04 1.46 1.53 2fqeA1 LYS 426 HD2 0.06 -0.10 -0.17 -0.04 1.69 1.45 2fqeA1 LYS 426 HD3 0.04 -0.02 -0.07 -0.04 1.68 1.58 2fqeA1 LYS 426 HE2 -0.02 0.04 -0.11 -0.04 2.99 2.85 2fqeA1 LYS 426 HE3 -0.01 0.03 -0.35 -0.04 2.99 2.62 2fqeA1 GLY 427 H 0.07 0.61 0.22 -0.55 8.43 8.79 2fqeA1 GLY 427 HA2 -0.05 -0.01 0.20 -0.51 4.01 3.65 2fqeA1 GLY 427 HA3 -0.01 0.04 0.25 -0.51 4.01 3.79 2fqeA1 GLN 428 H 0.04 0.13 -0.45 -0.55 8.47 7.64 2fqeA1 GLN 428 HA 0.03 0.12 0.76 -0.75 4.36 4.51 2fqeA1 GLN 428 HB2 0.09 -0.09 -0.08 -0.04 2.15 2.03 2fqeA1 GLN 428 HB3 0.08 0.06 -0.02 -0.04 2.02 2.10 2fqeA1 GLN 428 HG2 0.05 0.07 -0.10 -0.04 2.40 2.37 2fqeA1 GLN 428 HG3 0.05 0.21 -0.47 -0.04 2.39 2.15 2fqeA1 GLN 428 HE21 0.05 -0.05 -0.01 -0.04 6.97 6.91 2fqeA1 GLN 428 HE22 0.04 0.04 -0.03 -0.04 7.69 7.70 2fqeA1 TYR 429 H 0.14 0.11 0.06 -0.55 8.29 8.05 2fqeA1 TYR 429 HA -0.02 0.21 0.43 -0.75 4.56 4.43 2fqeA1 TYR 429 HB2 0.02 -0.03 0.08 -0.04 3.06 3.09 2fqeA1 TYR 429 HB3 0.01 0.05 -0.10 -0.04 2.98 2.90 2fqeA1 TYR 429 HD2 0.01 -0.04 -0.21 -0.04 7.15 6.87 2fqeA1 TYR 429 HE2 0.10 0.05 -0.07 -0.04 6.85 6.88 2fqeA1 GLU 430 H 0.10 0.62 0.46 -0.55 8.60 9.23 2fqeA1 GLU 430 HA 0.17 0.11 0.77 -0.75 4.29 4.59 2fqeA1 GLU 430 HB2 0.36 -0.03 0.07 -0.04 2.09 2.44 2fqeA1 GLU 430 HB3 0.40 0.05 0.03 -0.04 1.99 2.44 2fqeA1 GLU 430 HG2 0.19 -0.02 0.05 -0.04 2.34 2.51 2fqeA1 GLU 430 HG3 0.23 0.17 -0.17 -0.04 2.34 2.53 2fqeA1 ARG 431 H 0.16 0.71 0.22 -0.55 8.46 9.00 2fqeA1 ARG 431 HA 0.11 0.36 1.17 -0.75 4.34 5.23 2fqeA1 ARG 431 HB2 0.05 -0.00 -0.03 -0.04 1.90 1.88 2fqeA1 ARG 431 HB3 0.06 -0.02 0.10 -0.04 1.80 1.90 2fqeA1 ARG 431 HG2 0.04 -0.07 -0.23 -0.04 1.67 1.37 2fqeA1 ARG 431 HG3 0.04 0.10 -0.06 -0.04 1.67 1.71 2fqeA1 ARG 431 HD2 0.01 -0.04 -0.11 -0.04 3.22 3.03 2fqeA1 ARG 431 HD3 0.01 0.02 -0.09 -0.04 3.22 3.12 2fqeA1 TRP 432 H 0.22 0.49 0.24 -0.55 7.97 8.37 2fqeA1 TRP 432 HA -0.09 0.17 1.04 -0.75 4.62 4.99 2fqeA1 TRP 432 HB2 -0.10 -0.04 0.07 -0.04 3.23 3.12 2fqeA1 TRP 432 HB3 -0.08 0.02 -0.10 -0.04 3.23 3.03 2fqeA1 TRP 432 HD1 -0.04 -0.12 -0.69 -0.04 7.22 6.33 2fqeA1 TRP 432 HE1 0.04 0.00 -0.14 -0.04 10.20 10.06 2fqeA1 TRP 432 HE3 0.12 -0.01 -0.18 -0.04 7.59 7.48 2fqeA1 TRP 432 HZ2 0.04 -0.01 -0.14 -0.04 7.44 7.29 2fqeA1 TRP 432 HZ3 0.08 -0.01 -0.15 -0.04 7.13 7.01 2fqeA1 TRP 432 HH2 -1.57 0.01 -0.18 -0.04 7.19 5.41 2fqeA1 VAL 433 H -0.02 0.90 0.38 -0.55 8.24 8.95 2fqeA1 VAL 433 HA 0.00 0.27 0.99 -0.75 4.13 4.64 2fqeA1 VAL 433 HB -0.05 -0.07 0.18 -0.04 2.12 2.14 2fqeA1 VAL 433 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 2fqeA1 VAL 433 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.78 2fqeA1 ILE 434 H -0.04 0.70 0.32 -0.55 8.25 8.67 2fqeA1 ILE 434 HA -0.17 0.26 1.05 -0.75 4.18 4.57 2fqeA1 ILE 434 HB -0.14 -0.05 0.09 -0.04 1.89 1.74 2fqeA1 ILE 434 HG12 -0.51 0.02 -0.19 -0.04 1.49 0.77 2fqeA1 ILE 434 HG13 -0.08 -0.06 -0.53 -0.04 1.21 0.50 2fqeA1 ILE 434 HG23 -0.67 0.01 -0.12 -0.04 0.93 0.11 2fqeA1 ILE 434 HD13 0.03 0.02 -0.19 -0.04 0.88 0.70 2fqeA1 SER 435 H -0.10 0.59 0.36 -0.55 8.46 8.76 2fqeA1 SER 435 HA -0.02 0.16 1.12 -0.75 4.49 4.99 2fqeA1 SER 435 HB2 -0.03 0.00 -0.05 -0.04 3.95 3.83 2fqeA1 SER 435 HB3 -0.04 0.00 0.14 -0.04 3.93 3.99 2fqeA1 GLY 436 H 0.03 0.78 0.36 -0.55 8.43 9.05 2fqeA1 GLY 436 HA2 0.02 0.25 0.82 -0.51 4.01 4.60 2fqeA1 GLY 436 HA3 0.12 -0.09 0.36 -0.51 4.01 3.89 2fqeA1 VAL 437 H 0.01 0.01 -0.10 -0.55 8.24 7.62 2fqeA1 VAL 437 HA 0.03 0.13 0.44 -0.75 4.13 3.97 2fqeA1 VAL 437 HB 0.00 -0.02 0.02 -0.04 2.12 2.08 2fqeA1 VAL 437 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 2fqeA1 VAL 437 HG23 0.01 0.03 -0.06 -0.04 0.95 0.88 2fqeA1 GLY 438 H 0.02 0.14 0.17 -0.55 8.43 8.21 2fqeA1 GLY 438 HA2 0.02 -0.04 0.38 -0.51 4.01 3.86 2fqeA1 GLY 438 HA3 0.02 0.22 0.87 -0.51 4.01 4.60 2fqeA1 ASP 439 H 0.06 0.59 -0.01 -0.55 8.40 8.49 2fqeA1 ASP 439 HA 0.04 0.09 0.19 -0.75 4.63 4.20 2fqeA1 ASP 439 HB2 0.07 -0.15 0.20 -0.04 2.71 2.79 2fqeA1 ASP 439 HB3 0.05 0.12 0.15 -0.04 2.70 2.98 2fqeA1 MET 440 H 0.04 0.13 0.12 -0.55 8.47 8.21 2fqeA1 MET 440 HA 0.03 0.22 0.76 -0.75 4.52 4.78 2fqeA1 MET 440 HB2 0.01 -0.03 0.07 -0.04 2.15 2.16 2fqeA1 MET 440 HB3 0.00 0.04 0.16 -0.04 2.03 2.20 2fqeA1 MET 440 HG2 0.02 -0.07 -0.14 -0.04 2.63 2.40 2fqeA1 MET 440 HG3 0.01 0.01 -0.02 -0.04 2.56 2.52 2fqeA1 MET 440 HE3 0.03 0.09 -0.09 -0.04 2.10 2.09 2fqeA1 MET 441 H 0.04 -0.02 -0.12 -0.55 8.47 7.84 2fqeA1 MET 441 HA -0.04 0.11 0.77 -0.75 4.52 4.61 2fqeA1 MET 441 HB2 -0.04 -0.05 -0.02 -0.04 2.15 2.00 2fqeA1 MET 441 HB3 0.01 0.14 0.07 -0.04 2.03 2.21 2fqeA1 MET 441 HG2 0.06 -0.15 0.06 -0.04 2.63 2.57 2fqeA1 MET 441 HG3 0.14 0.22 0.08 -0.04 2.56 2.95 2fqeA1 MET 441 HE3 0.05 -0.02 0.01 -0.04 2.10 2.10 2fqeA1 LEU 442 H -0.12 0.14 0.20 -0.55 8.37 8.05 2fqeA1 LEU 442 HA -0.10 0.15 0.81 -0.75 4.35 4.45 2fqeA1 LEU 442 HB2 -0.05 0.05 0.10 -0.04 1.64 1.70 2fqeA1 LEU 442 HB3 -0.07 0.02 0.18 -0.04 1.64 1.73 2fqeA1 LEU 442 HG 0.03 -0.03 -0.31 -0.04 1.64 1.29 2fqeA1 LEU 442 HD13 0.03 0.01 -0.08 -0.04 0.93 0.84 2fqeA1 LEU 442 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 2fqeA1 HIS 443 H 0.08 0.59 0.25 -0.55 8.41 8.78 2fqeA1 HIS 443 HA 0.22 0.15 0.90 -0.75 4.63 5.15 2fqeA1 HIS 443 HB2 0.18 -0.01 0.21 -0.04 3.26 3.61 2fqeA1 HIS 443 HB3 0.29 -0.06 -0.01 -0.04 3.20 3.38 2fqeA1 HIS 443 HD2 0.09 -0.04 -0.11 -0.04 6.97 6.87 2fqeA1 HIS 443 HE1 -0.07 -0.01 -0.14 -0.04 7.75 7.49 2fqeA1 PRO 444 HA 0.24 0.13 0.66 -0.51 4.44 4.96 2fqeA1 PRO 444 HB2 0.23 0.13 0.06 -0.04 2.28 2.65 2fqeA1 PRO 444 HB3 0.17 0.00 -0.04 -0.04 2.02 2.11 2fqeA1 PRO 444 HG2 0.16 0.11 -0.04 -0.04 2.03 2.21 2fqeA1 PRO 444 HG3 0.11 -0.01 -0.02 -0.04 2.03 2.08 2fqeA1 PRO 444 HD2 0.22 -0.08 0.14 -0.04 3.68 3.92 2fqeA1 PRO 444 HD3 0.12 0.21 -0.20 -0.04 3.65 3.74 2fqeA1 PHE 445 H 0.39 0.78 0.32 -0.55 8.34 9.27 2fqeA1 PHE 445 HA 0.22 0.15 0.61 -0.75 4.62 4.84 2fqeA1 PHE 445 HB2 0.18 0.03 -0.04 -0.04 3.15 3.27 2fqeA1 PHE 445 HB3 0.17 -0.05 0.04 -0.04 3.06 3.18 2fqeA1 PHE 445 HD2 0.16 -0.03 -0.33 -0.04 7.28 7.03 2fqeA1 PHE 445 HE2 0.24 -0.01 -0.27 -0.04 7.38 7.31 2fqeA1 PHE 445 HZ 0.21 0.02 -0.33 -0.04 7.32 7.18 2fqeA1 HIS 446 H -0.40 0.77 0.34 -0.55 8.41 8.57 2fqeA1 HIS 446 HA 0.13 0.38 0.92 -0.75 4.63 5.30 2fqeA1 HIS 446 HB2 0.14 -0.01 -0.10 -0.04 3.26 3.25 2fqeA1 HIS 446 HB3 -0.30 0.03 0.06 -0.04 3.20 2.94 2fqeA1 HIS 446 HD2 0.33 -0.04 -0.18 -0.04 6.97 7.04 2fqeA1 HIS 446 HE1 -0.34 -0.08 -0.01 -0.04 7.75 7.28 2fqeA1 ILE 447 H 0.10 0.50 0.22 -0.55 8.25 8.52 2fqeA1 ILE 447 HA 0.02 0.10 1.00 -0.75 4.18 4.55 2fqeA1 ILE 447 HB 0.30 -0.00 0.02 -0.04 1.89 2.16 2fqeA1 ILE 447 HG12 0.41 -0.01 -0.17 -0.04 1.49 1.67 2fqeA1 ILE 447 HG13 0.30 -0.03 -0.42 -0.04 1.21 1.01 2fqeA1 ILE 447 HG23 0.13 0.05 -0.15 -0.04 0.93 0.92 2fqeA1 ILE 447 HD13 -0.25 -0.01 -0.19 -0.04 0.88 0.39 2fqeA1 HIS 448 H 0.16 0.61 0.29 -0.55 8.41 8.92 2fqeA1 HIS 448 HA -0.14 0.04 0.55 -0.75 4.63 4.33 2fqeA1 HIS 448 HB2 -0.04 -0.06 0.20 -0.04 3.26 3.32 2fqeA1 HIS 448 HB3 0.03 0.01 0.12 -0.04 3.20 3.31 2fqeA1 HIS 448 HD2 -0.45 -0.03 -0.27 -0.04 6.97 6.18 2fqeA1 HIS 448 HE1 -1.14 0.01 -0.09 -0.04 7.75 6.49 2fqeA1 GLY 449 H -0.01 0.18 0.20 -0.55 8.43 8.25 2fqeA1 GLY 449 HA2 -0.12 0.07 0.40 -0.51 4.01 3.85 2fqeA1 GLY 449 HA3 -0.83 0.03 0.25 -0.51 4.01 2.95 2fqeA1 THR 450 H -0.01 0.22 -0.12 -0.55 8.28 7.82 2fqeA1 THR 450 HA -0.07 0.07 0.84 -0.75 4.39 4.49 2fqeA1 THR 450 HB -0.13 0.03 -0.47 -0.04 4.32 3.70 2fqeA1 THR 450 HG23 0.07 0.01 -0.35 -0.04 1.22 0.90 2fqeA1 GLN 451 H -0.16 0.22 0.18 -0.55 8.47 8.16 2fqeA1 GLN 451 HA -0.15 0.20 0.42 -0.75 4.36 4.07 2fqeA1 GLN 451 HB2 -0.44 -0.03 0.17 -0.04 2.15 1.80 2fqeA1 GLN 451 HB3 0.03 -0.05 -0.01 -0.04 2.02 1.95 2fqeA1 GLN 451 HG2 -0.14 0.01 -0.20 -0.04 2.40 2.03 2fqeA1 GLN 451 HG3 -0.20 0.06 0.01 -0.04 2.39 2.22 2fqeA1 GLN 451 HE21 0.04 -0.12 -0.11 -0.04 6.97 6.74 2fqeA1 GLN 451 HE22 -0.00 0.35 0.05 -0.04 7.69 8.05 2fqeA1 PHE 452 H -0.42 0.79 0.28 -0.55 8.34 8.44 2fqeA1 PHE 452 HA 0.24 0.18 0.95 -0.75 4.62 5.23 2fqeA1 PHE 452 HB2 0.01 0.09 -0.06 -0.04 3.15 3.15 2fqeA1 PHE 452 HB3 -0.10 -0.11 -0.10 -0.04 3.06 2.70 2fqeA1 PHE 452 HD2 -0.01 -0.01 -0.40 -0.04 7.28 6.81 2fqeA1 PHE 452 HE2 0.09 0.02 -0.29 -0.04 7.38 7.16 2fqeA1 PHE 452 HZ 0.16 -0.05 -0.66 -0.04 7.32 6.74 2fqeA1 ARG 453 H 0.31 0.58 0.36 -0.55 8.46 9.17 2fqeA1 ARG 453 HA 0.08 0.35 0.96 -0.75 4.34 4.98 2fqeA1 ARG 453 HB2 -0.02 -0.12 0.16 -0.04 1.90 1.87 2fqeA1 ARG 453 HB3 -0.10 0.13 0.06 -0.04 1.80 1.85 2fqeA1 ARG 453 HG2 0.02 -0.06 -0.06 -0.04 1.67 1.52 2fqeA1 ARG 453 HG3 -0.26 -0.01 -0.04 -0.04 1.67 1.32 2fqeA1 ARG 453 HD2 -0.44 0.20 -0.19 -0.04 3.22 2.75 2fqeA1 ARG 453 HD3 -1.73 -0.09 -0.19 -0.04 3.22 1.18 2fqeA1 ILE 454 H 0.12 0.33 0.13 -0.55 8.25 8.29 2fqeA1 ILE 454 HA 0.08 0.04 0.88 -0.75 4.18 4.43 2fqeA1 ILE 454 HB 0.08 0.14 0.18 -0.04 1.89 2.26 2fqeA1 ILE 454 HG12 0.28 -0.06 -0.03 -0.04 1.49 1.65 2fqeA1 ILE 454 HG13 0.37 -0.01 -0.04 -0.04 1.21 1.49 2fqeA1 ILE 454 HG23 0.06 -0.01 -0.25 -0.04 0.93 0.69 2fqeA1 ILE 454 HD13 0.18 0.08 0.12 -0.04 0.88 1.21 2fqeA1 LEU 455 H 0.00 0.47 0.35 -0.55 8.37 8.65 2fqeA1 LEU 455 HA -0.02 0.14 0.76 -0.75 4.35 4.47 2fqeA1 LEU 455 HB2 -0.03 0.00 -0.05 -0.04 1.64 1.53 2fqeA1 LEU 455 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.54 2fqeA1 LEU 455 HG -0.01 -0.01 -0.25 -0.04 1.64 1.32 2fqeA1 LEU 455 HD13 -0.03 0.01 0.02 -0.04 0.93 0.88 2fqeA1 LEU 455 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.72 2fqeA1 SER 456 H 0.01 0.37 0.32 -0.55 8.46 8.61 2fqeA1 SER 456 HA 0.01 0.26 0.55 -0.75 4.49 4.55 2fqeA1 SER 456 HB2 0.01 0.02 -0.15 -0.04 3.95 3.78 2fqeA1 SER 456 HB3 -0.00 0.05 -0.23 -0.04 3.93 3.71 2fqeA1 GLU 457 H 0.02 1.00 0.20 -0.55 8.60 9.27 2fqeA1 GLU 457 HA 0.05 0.12 1.12 -0.75 4.29 4.83 2fqeA1 GLU 457 HB2 0.05 0.01 -0.02 -0.04 2.09 2.09 2fqeA1 GLU 457 HB3 0.04 0.04 0.11 -0.04 1.99 2.13 2fqeA1 GLU 457 HG2 0.06 0.02 -0.09 -0.04 2.34 2.30 2fqeA1 GLU 457 HG3 0.09 0.08 0.16 -0.04 2.34 2.62 2fqeA1 ASN 458 H 0.04 0.18 0.01 -0.55 8.53 8.21 2fqeA1 ASN 458 HA 0.03 -0.07 0.16 -0.75 4.76 4.13 2fqeA1 ASN 458 HB2 0.06 0.07 -0.26 -0.04 2.88 2.70 2fqeA1 ASN 458 HB3 0.04 0.13 -0.05 -0.04 2.79 2.86 2fqeA1 ASN 458 HD21 0.04 0.55 0.11 -0.04 7.03 7.68 2fqeA1 ASN 458 HD22 0.03 0.03 0.01 -0.04 7.74 7.78 2fqeA1 GLY 459 H 0.02 0.07 -0.35 -0.55 8.43 7.62 2fqeA1 GLY 459 HA2 0.01 -0.07 0.27 -0.51 4.01 3.71 2fqeA1 GLY 459 HA3 0.01 0.21 0.85 -0.51 4.01 4.57 2fqeA1 LYS 460 H 0.01 0.38 -0.04 -0.55 8.42 8.22 2fqeA1 LYS 460 HA 0.00 0.15 0.86 -0.75 4.32 4.57 2fqeA1 LYS 460 HB2 0.01 0.15 -0.09 -0.04 1.87 1.89 2fqeA1 LYS 460 HB3 0.00 -0.01 0.08 -0.04 1.79 1.82 2fqeA1 LYS 460 HG2 0.01 -0.01 -0.61 -0.04 1.46 0.81 2fqeA1 LYS 460 HG3 0.01 0.09 -0.15 -0.04 1.46 1.37 2fqeA1 LYS 460 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 2fqeA1 LYS 460 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2fqeA1 LYS 460 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 2fqeA1 LYS 460 HE3 0.01 0.04 -0.04 -0.04 2.99 2.95 2fqeA1 PRO 461 HA -0.00 0.25 0.61 -0.51 4.44 4.79 2fqeA1 PRO 461 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 2fqeA1 PRO 461 HB3 -0.01 0.09 0.15 -0.04 2.02 2.21 2fqeA1 PRO 461 HG2 -0.01 -0.00 0.10 -0.04 2.03 2.08 2fqeA1 PRO 461 HG3 -0.01 0.05 0.12 -0.04 2.03 2.15 2fqeA1 PRO 461 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 2fqeA1 PRO 461 HD3 -0.00 0.10 0.22 -0.04 3.65 3.93 2fqeA1 PRO 462 HA -0.00 -0.02 0.40 -0.51 4.44 4.31 2fqeA1 PRO 462 HB2 -0.02 0.07 -0.31 -0.04 2.28 1.98 2fqeA1 PRO 462 HB3 0.02 -0.03 -0.02 -0.04 2.02 1.95 2fqeA1 PRO 462 HG2 -0.02 -0.03 0.01 -0.04 2.03 1.95 2fqeA1 PRO 462 HG3 -0.00 0.31 0.05 -0.04 2.03 2.35 2fqeA1 PRO 462 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 2fqeA1 PRO 462 HD3 0.00 0.02 -0.28 -0.04 3.65 3.34 2fqeA1 ALA 463 H -0.04 0.07 0.13 -0.55 8.40 8.01 2fqeA1 ALA 463 HA -0.01 0.11 0.55 -0.75 4.34 4.24 2fqeA1 ALA 463 HB3 -0.08 0.01 0.10 -0.04 1.41 1.40 2fqeA1 ALA 464 H 0.03 0.16 0.16 -0.55 8.40 8.20 2fqeA1 ALA 464 HA -0.00 0.15 0.26 -0.75 4.34 4.00 2fqeA1 ALA 464 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 2fqeA1 HIS 465 H 0.15 0.07 -0.21 -0.55 8.41 7.88 2fqeA1 HIS 465 HA 0.07 0.15 0.46 -0.75 4.63 4.55 2fqeA1 HIS 465 HB2 0.04 0.04 0.11 -0.04 3.26 3.40 2fqeA1 HIS 465 HB3 -0.01 -0.00 0.08 -0.04 3.20 3.22 2fqeA1 HIS 465 HD2 -0.70 0.03 -0.11 -0.04 6.97 6.14 2fqeA1 HIS 465 HE1 -0.06 -0.00 0.01 -0.04 7.75 7.65 2fqeA1 ARG 466 H -0.23 0.48 -0.59 -0.55 8.46 7.58 2fqeA1 ARG 466 HA 0.10 0.15 0.77 -0.75 4.34 4.60 2fqeA1 ARG 466 HB2 -0.13 0.02 0.03 -0.04 1.90 1.78 2fqeA1 ARG 466 HB3 0.02 -0.02 0.15 -0.04 1.80 1.91 2fqeA1 ARG 466 HG2 0.07 0.08 -0.10 -0.04 1.67 1.67 2fqeA1 ARG 466 HG3 -1.05 -0.11 -0.18 -0.04 1.67 0.29 2fqeA1 ARG 466 HD2 -0.01 0.06 -0.02 -0.04 3.22 3.21 2fqeA1 ARG 466 HD3 -0.09 -0.09 0.03 -0.04 3.22 3.03 2fqeA1 ALA 467 H -0.02 0.32 -0.24 -0.55 8.40 7.91 2fqeA1 ALA 467 HA -0.03 0.13 0.61 -0.75 4.34 4.30 2fqeA1 ALA 467 HB3 -0.04 0.03 0.06 -0.04 1.41 1.41 2fqeA1 GLY 468 H -0.02 0.01 -0.39 -0.55 8.43 7.49 2fqeA1 GLY 468 HA2 -0.30 0.14 0.54 -0.51 4.01 3.88 2fqeA1 GLY 468 HA3 -0.11 -0.02 0.29 -0.51 4.01 3.67 2fqeA1 TRP 469 H 0.04 0.15 -0.00 -0.55 7.97 7.62 2fqeA1 TRP 469 HA -0.03 0.32 0.57 -0.75 4.62 4.73 2fqeA1 TRP 469 HB2 -0.03 -0.08 -0.16 -0.04 3.23 2.92 2fqeA1 TRP 469 HB3 -0.05 -0.01 -0.08 -0.04 3.23 3.04 2fqeA1 TRP 469 HD1 0.00 0.06 -0.14 -0.04 7.22 7.10 2fqeA1 TRP 469 HE1 0.01 -0.05 -0.01 -0.04 10.20 10.11 2fqeA1 TRP 469 HE3 -0.01 0.04 -0.38 -0.04 7.59 7.20 2fqeA1 TRP 469 HZ2 0.04 -0.05 0.02 -0.04 7.44 7.41 2fqeA1 TRP 469 HZ3 0.10 0.02 -0.03 -0.04 7.13 7.18 2fqeA1 TRP 469 HH2 0.13 -0.05 -0.02 -0.04 7.19 7.21 2fqeA1 LYS 470 H 0.06 0.71 0.35 -0.55 8.42 8.98 2fqeA1 LYS 470 HA -0.09 -0.02 0.94 -0.75 4.32 4.40 2fqeA1 LYS 470 HB2 -0.05 0.04 -0.00 -0.04 1.87 1.82 2fqeA1 LYS 470 HB3 -0.05 0.05 0.12 -0.04 1.79 1.86 2fqeA1 LYS 470 HG2 0.03 0.04 -0.57 -0.04 1.46 0.93 2fqeA1 LYS 470 HG3 0.10 0.11 -0.00 -0.04 1.46 1.63 2fqeA1 LYS 470 HD2 -0.07 -0.14 0.16 -0.04 1.69 1.60 2fqeA1 LYS 470 HD3 0.04 0.01 -0.03 -0.04 1.68 1.65 2fqeA1 LYS 470 HE2 0.13 -0.01 0.08 -0.04 2.99 3.15 2fqeA1 LYS 470 HE3 0.12 0.03 0.10 -0.04 2.99 3.21 2fqeA1 ASP 471 H -0.13 0.13 0.23 -0.55 8.40 8.07 2fqeA1 ASP 471 HA -0.72 0.18 0.85 -0.75 4.63 4.19 2fqeA1 ASP 471 HB2 0.18 0.05 0.23 -0.04 2.71 3.14 2fqeA1 ASP 471 HB3 -0.03 0.13 0.13 -0.04 2.70 2.89 2fqeA1 THR 472 H -0.04 0.10 0.10 -0.55 8.28 7.89 2fqeA1 THR 472 HA 0.41 0.44 0.76 -0.75 4.39 5.25 2fqeA1 THR 472 HB 0.13 -0.08 -0.06 -0.04 4.32 4.27 2fqeA1 THR 472 HG23 0.20 -0.00 -0.35 -0.04 1.22 1.03 2fqeA1 VAL 473 H 0.40 0.52 0.21 -0.55 8.24 8.82 2fqeA1 VAL 473 HA 0.26 0.13 0.74 -0.75 4.13 4.50 2fqeA1 VAL 473 HB 0.35 0.05 -0.16 -0.04 2.12 2.32 2fqeA1 VAL 473 HG13 0.21 0.02 -0.11 -0.04 0.97 1.06 2fqeA1 VAL 473 HG23 0.12 0.04 -0.00 -0.04 0.95 1.07 2fqeA1 LYS 474 H 0.16 0.16 0.11 -0.55 8.42 8.29 2fqeA1 LYS 474 HA 0.17 0.06 0.55 -0.75 4.32 4.35 2fqeA1 LYS 474 HB2 0.11 0.01 0.04 -0.04 1.87 1.99 2fqeA1 LYS 474 HB3 0.10 -0.01 0.05 -0.04 1.79 1.88 2fqeA1 LYS 474 HG2 0.08 -0.04 -0.37 -0.04 1.46 1.10 2fqeA1 LYS 474 HG3 0.09 -0.01 -0.12 -0.04 1.46 1.37 2fqeA1 LYS 474 HD2 0.06 -0.00 -0.08 -0.04 1.69 1.63 2fqeA1 LYS 474 HD3 0.05 0.02 -0.12 -0.04 1.68 1.59 2fqeA1 LYS 474 HE2 0.03 0.01 -0.11 -0.04 2.99 2.89 2fqeA1 LYS 474 HE3 0.03 -0.01 -0.10 -0.04 2.99 2.87 2fqeA1 VAL 475 H 0.19 0.53 0.23 -0.55 8.24 8.64 2fqeA1 VAL 475 HA 0.10 0.05 0.64 -0.75 4.13 4.17 2fqeA1 VAL 475 HB 0.23 0.10 0.16 -0.04 2.12 2.57 2fqeA1 VAL 475 HG13 0.10 -0.00 -0.18 -0.04 0.97 0.84 2fqeA1 VAL 475 HG23 0.07 -0.00 -0.18 -0.04 0.95 0.79 2fqeA1 GLU 476 H 0.08 0.11 -0.10 -0.55 8.60 8.14 2fqeA1 GLU 476 HA 0.07 0.32 0.75 -0.75 4.29 4.69 2fqeA1 GLU 476 HB2 0.04 -0.07 -0.24 -0.04 2.09 1.79 2fqeA1 GLU 476 HB3 0.03 0.02 0.07 -0.04 1.99 2.07 2fqeA1 GLU 476 HG2 0.01 0.02 -0.19 -0.04 2.34 2.14 2fqeA1 GLU 476 HG3 -0.02 0.09 -0.27 -0.04 2.34 2.11 2fqeA1 GLY 477 H 0.10 0.27 0.11 -0.55 8.43 8.36 2fqeA1 GLY 477 HA2 0.05 0.32 0.36 -0.51 4.01 4.24 2fqeA1 GLY 477 HA3 0.03 0.06 0.44 -0.51 4.01 4.03 2fqeA1 ASN 478 H 0.05 -0.07 -0.44 -0.55 8.53 7.52 2fqeA1 ASN 478 HA 0.02 0.18 0.70 -0.75 4.76 4.91 2fqeA1 ASN 478 HB2 0.02 0.18 -0.27 -0.04 2.88 2.78 2fqeA1 ASN 478 HB3 0.03 -0.08 -0.06 -0.04 2.79 2.64 2fqeA1 ASN 478 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.97 2fqeA1 ASN 478 HD22 0.01 0.07 -0.04 -0.04 7.74 7.75 2fqeA1 VAL 479 H 0.02 0.28 0.13 -0.55 8.24 8.11 2fqeA1 VAL 479 HA 0.00 0.26 1.15 -0.75 4.13 4.79 2fqeA1 VAL 479 HB 0.00 0.00 -0.00 -0.04 2.12 2.08 2fqeA1 VAL 479 HG13 -0.01 0.02 -0.22 -0.04 0.97 0.71 2fqeA1 VAL 479 HG23 -0.00 -0.02 -0.17 -0.04 0.95 0.72 2fqeA1 SER 480 H -0.01 0.73 0.41 -0.55 8.46 9.04 2fqeA1 SER 480 HA 0.02 0.11 0.87 -0.75 4.49 4.74 2fqeA1 SER 480 HB2 0.03 0.01 0.10 -0.04 3.95 4.05 2fqeA1 SER 480 HB3 0.04 0.15 0.21 -0.04 3.93 4.29 2fqeA1 GLU 481 H 0.01 0.64 0.40 -0.55 8.60 9.10 2fqeA1 GLU 481 HA 0.00 0.37 1.14 -0.75 4.29 5.05 2fqeA1 GLU 481 HB2 -0.00 -0.15 0.14 -0.04 2.09 2.04 2fqeA1 GLU 481 HB3 0.00 0.08 -0.04 -0.04 1.99 1.99 2fqeA1 GLU 481 HG2 0.00 0.05 -0.12 -0.04 2.34 2.22 2fqeA1 GLU 481 HG3 -0.00 -0.08 -0.38 -0.04 2.34 1.84 2fqeA1 VAL 482 H -0.03 0.63 0.37 -0.55 8.24 8.65 2fqeA1 VAL 482 HA -0.08 0.15 1.20 -0.75 4.13 4.65 2fqeA1 VAL 482 HB -0.66 0.08 -0.06 -0.04 2.12 1.45 2fqeA1 VAL 482 HG13 -0.40 -0.01 -0.23 -0.04 0.97 0.28 2fqeA1 VAL 482 HG23 -0.52 0.00 -0.11 -0.04 0.95 0.28 2fqeA1 LEU 483 H 0.00 0.92 0.38 -0.55 8.37 9.13 2fqeA1 LEU 483 HA 0.03 0.31 1.09 -0.75 4.35 5.02 2fqeA1 LEU 483 HB2 -0.03 -0.03 0.24 -0.04 1.64 1.78 2fqeA1 LEU 483 HB3 -0.09 0.01 0.06 -0.04 1.64 1.57 2fqeA1 LEU 483 HG -0.03 -0.09 -0.17 -0.04 1.64 1.31 2fqeA1 LEU 483 HD13 -0.12 0.02 -0.05 -0.04 0.93 0.74 2fqeA1 LEU 483 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.74 2fqeA1 VAL 484 H 0.01 0.66 0.35 -0.55 8.24 8.70 2fqeA1 VAL 484 HA -0.02 0.15 0.83 -0.75 4.13 4.33 2fqeA1 VAL 484 HB -0.46 -0.02 -0.27 -0.04 2.12 1.32 2fqeA1 VAL 484 HG13 -1.06 0.02 -0.08 -0.04 0.97 -0.19 2fqeA1 VAL 484 HG23 -0.86 0.01 -0.25 -0.04 0.95 -0.19 2fqeA1 LYS 485 H -0.37 0.33 0.15 -0.55 8.42 7.98 2fqeA1 LYS 485 HA -0.40 0.22 0.68 -0.75 4.32 4.07 2fqeA1 LYS 485 HB2 -1.22 -0.01 -0.26 -0.04 1.87 0.35 2fqeA1 LYS 485 HB3 -0.56 0.06 -0.02 -0.04 1.79 1.23 2fqeA1 LYS 485 HG2 -0.26 -0.01 -0.37 -0.04 1.46 0.79 2fqeA1 LYS 485 HG3 -0.25 -0.09 -0.31 -0.04 1.46 0.76 2fqeA1 LYS 485 HD2 -0.19 0.09 -0.35 -0.04 1.69 1.19 2fqeA1 LYS 485 HD3 -0.58 -0.07 -0.28 -0.04 1.68 0.72 2fqeA1 LYS 485 HE2 -0.15 0.02 -0.08 -0.04 2.99 2.74 2fqeA1 LYS 485 HE3 -0.59 0.02 -0.09 -0.04 2.99 2.28 2fqeA1 PHE 486 H -0.05 0.20 0.08 -0.55 8.34 8.02 2fqeA1 PHE 486 HA -0.01 0.27 0.94 -0.75 4.62 5.06 2fqeA1 PHE 486 HB2 0.15 0.09 0.23 -0.04 3.15 3.58 2fqeA1 PHE 486 HB3 0.19 0.07 0.09 -0.04 3.06 3.38 2fqeA1 PHE 486 HD2 0.05 0.16 -0.07 -0.04 7.28 7.37 2fqeA1 PHE 486 HE2 0.07 0.10 -0.17 -0.04 7.38 7.34 2fqeA1 PHE 486 HZ -0.88 -0.03 -0.19 -0.04 7.32 6.18 2fqeA1 ASN 487 H 0.04 0.32 0.18 -0.55 8.53 8.53 2fqeA1 ASN 487 HA -0.12 0.06 0.54 -0.75 4.76 4.48 2fqeA1 ASN 487 HB2 -0.22 0.06 0.06 -0.04 2.88 2.74 2fqeA1 ASN 487 HB3 -0.42 0.00 0.14 -0.04 2.79 2.47 2fqeA1 ASN 487 HD21 -0.16 0.01 0.02 -0.04 7.03 6.86 2fqeA1 ASN 487 HD22 -0.10 0.06 0.07 -0.04 7.74 7.73 2fqeA1 HIS 488 H 0.21 0.16 -0.22 -0.55 8.41 8.01 2fqeA1 HIS 488 HA 0.08 0.17 0.82 -0.75 4.63 4.94 2fqeA1 HIS 488 HB2 0.20 0.11 -0.35 -0.04 3.26 3.19 2fqeA1 HIS 488 HB3 0.08 -0.09 -0.06 -0.04 3.20 3.08 2fqeA1 HIS 488 HD2 0.03 -0.04 -0.27 -0.04 6.97 6.65 2fqeA1 HIS 488 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67 2fqeA1 ASP 489 H 0.15 0.13 0.18 -0.55 8.40 8.30 2fqeA1 ASP 489 HA 0.08 0.12 0.58 -0.75 4.63 4.66 2fqeA1 ASP 489 HB2 0.00 -0.03 0.04 -0.04 2.71 2.68 2fqeA1 ASP 489 HB3 0.04 0.09 0.05 -0.04 2.70 2.84 2fqeA1 ALA 490 H -0.11 -0.03 0.21 -0.55 8.40 7.92 2fqeA1 ALA 490 HA -0.27 0.09 0.66 -0.75 4.34 4.07 2fqeA1 ALA 490 HB3 -1.02 0.10 0.17 -0.04 1.41 0.61 2fqeA1 PRO 491 HA -0.06 0.13 0.53 -0.51 4.44 4.53 2fqeA1 PRO 491 HB2 -0.04 -0.04 0.07 -0.04 2.28 2.22 2fqeA1 PRO 491 HB3 -0.03 0.09 0.08 -0.04 2.02 2.12 2fqeA1 PRO 491 HG2 0.00 -0.12 -0.09 -0.04 2.03 1.78 2fqeA1 PRO 491 HG3 0.03 0.12 0.01 -0.04 2.03 2.15 2fqeA1 PRO 491 HD2 -0.08 0.24 0.14 -0.04 3.68 3.94 2fqeA1 PRO 491 HD3 -0.06 0.12 0.06 -0.04 3.65 3.72 2fqeA1 LYS 492 H -0.06 0.17 0.13 -0.55 8.42 8.10 2fqeA1 LYS 492 HA -0.10 0.11 0.30 -0.75 4.32 3.88 2fqeA1 LYS 492 HB2 -0.08 0.12 0.02 -0.04 1.87 1.89 2fqeA1 LYS 492 HB3 -0.06 0.03 0.10 -0.04 1.79 1.81 2fqeA1 LYS 492 HG2 -0.05 -0.10 0.13 -0.04 1.46 1.40 2fqeA1 LYS 492 HG3 -0.07 0.01 -0.02 -0.04 1.46 1.34 2fqeA1 LYS 492 HD2 -0.05 0.05 -0.01 -0.04 1.69 1.64 2fqeA1 LYS 492 HD3 -0.04 0.05 0.02 -0.04 1.68 1.67 2fqeA1 LYS 492 HE2 -0.03 0.03 0.01 -0.04 2.99 2.97 2fqeA1 LYS 492 HE3 -0.03 -0.03 0.03 -0.04 2.99 2.92 2fqeA1 GLU 493 H -0.12 -0.03 -0.36 -0.55 8.60 7.55 2fqeA1 GLU 493 HA -0.22 0.15 0.35 -0.75 4.29 3.81 2fqeA1 GLU 493 HB2 -0.18 -0.06 -0.04 -0.04 2.09 1.76 2fqeA1 GLU 493 HB3 -0.43 0.07 0.02 -0.04 1.99 1.61 2fqeA1 GLU 493 HG2 -0.10 0.03 0.00 -0.04 2.34 2.23 2fqeA1 GLU 493 HG3 -0.13 0.06 -0.01 -0.04 2.34 2.22 2fqeA1 HIS 494 H -0.12 0.22 -0.56 -0.55 8.41 7.40 2fqeA1 HIS 494 HA -0.08 0.14 0.50 -0.75 4.63 4.43 2fqeA1 HIS 494 HB2 -0.11 -0.17 -0.09 -0.04 3.26 2.86 2fqeA1 HIS 494 HB3 -0.09 0.17 -0.24 -0.04 3.20 2.99 2fqeA1 HIS 494 HD2 -0.06 -0.12 -0.15 -0.04 6.97 6.59 2fqeA1 HIS 494 HE1 -0.03 0.07 0.01 -0.04 7.75 7.76 2fqeA1 ALA 495 H -0.11 0.17 -0.18 -0.55 8.40 7.73 2fqeA1 ALA 495 HA -0.29 0.02 0.26 -0.75 4.34 3.57 2fqeA1 ALA 495 HB3 -0.14 0.02 -0.03 -0.04 1.41 1.21 2fqeA1 TYR 496 H -0.58 0.30 0.29 -0.55 8.29 7.75 2fqeA1 TYR 496 HA -0.28 0.05 0.71 -0.75 4.56 4.29 2fqeA1 TYR 496 HB2 -1.84 0.06 0.07 -0.04 3.06 1.31 2fqeA1 TYR 496 HB3 -0.78 0.09 -0.05 -0.04 2.98 2.20 2fqeA1 TYR 496 HD2 -0.33 -0.01 -0.08 -0.04 7.15 6.69 2fqeA1 TYR 496 HE2 0.01 0.10 -0.14 -0.04 6.85 6.78 2fqeA1 MET 497 H -0.49 0.11 0.19 -0.55 8.47 7.74 2fqeA1 MET 497 HA -0.15 0.30 0.96 -0.75 4.52 4.88 2fqeA1 MET 497 HB2 -1.55 -0.04 0.04 -0.04 2.15 0.56 2fqeA1 MET 497 HB3 -0.34 0.05 -0.05 -0.04 2.03 1.65 2fqeA1 MET 497 HG2 -0.44 -0.02 -0.11 -0.04 2.63 2.03 2fqeA1 MET 497 HG3 -0.63 -0.00 -0.05 -0.04 2.56 1.84 2fqeA1 MET 497 HE3 -0.02 -0.03 -0.32 -0.04 2.10 1.69 2fqeA1 ALA 498 H 0.16 0.66 0.32 -0.55 8.40 9.00 2fqeA1 ALA 498 HA -0.02 0.29 0.67 -0.75 4.34 4.52 2fqeA1 ALA 498 HB3 0.52 -0.01 0.02 -0.04 1.41 1.89 2fqeA1 HIS 499 H -0.76 0.73 0.28 -0.55 8.41 8.11 2fqeA1 HIS 499 HA 0.02 0.07 0.80 -0.75 4.63 4.76 2fqeA1 HIS 499 HB2 0.02 0.21 0.14 -0.04 3.26 3.59 2fqeA1 HIS 499 HB3 -0.06 -0.08 -0.18 -0.04 3.20 2.83 2fqeA1 HIS 499 HD2 -0.16 -0.13 -0.34 -0.04 6.97 6.31 2fqeA1 HIS 499 HE1 0.13 0.01 -0.15 -0.04 7.75 7.70 2fqeA1 CYS 500 H 0.29 0.33 0.17 -0.55 8.50 8.74 2fqeA1 CYS 500 HA 0.30 0.12 0.61 -0.75 4.58 4.85 2fqeA1 CYS 500 HB2 0.37 0.00 0.08 -0.04 2.97 3.38 2fqeA1 CYS 500 HB3 0.35 -0.01 0.09 -0.04 2.97 3.35 2fqeA1 HIS 501 H 0.32 0.63 0.28 -0.55 8.41 9.10 2fqeA1 HIS 501 HA 0.31 0.12 0.65 -0.75 4.63 4.95 2fqeA1 HIS 501 HB2 0.19 0.02 0.03 -0.04 3.26 3.47 2fqeA1 HIS 501 HB3 0.20 0.09 0.04 -0.04 3.20 3.49 2fqeA1 HIS 501 HD2 0.32 -0.04 -0.10 -0.04 6.97 7.10 2fqeA1 HIS 501 HE1 0.29 0.02 -0.08 -0.04 7.75 7.94 2fqeA1 LEU 502 H 0.23 0.02 -0.10 -0.55 8.37 7.96 2fqeA1 LEU 502 HA 0.07 0.39 0.91 -0.75 4.35 4.96 2fqeA1 LEU 502 HB2 0.02 0.08 0.19 -0.04 1.64 1.89 2fqeA1 LEU 502 HB3 -0.14 -0.10 0.17 -0.04 1.64 1.52 2fqeA1 LEU 502 HG -0.08 0.02 0.17 -0.04 1.64 1.71 2fqeA1 LEU 502 HD13 -0.22 0.08 0.03 -0.04 0.93 0.77 2fqeA1 LEU 502 HD23 -0.50 -0.07 -0.28 -0.04 0.89 0.00 2fqeA1 LEU 503 H 0.06 0.66 0.16 -0.55 8.37 8.70 2fqeA1 LEU 503 HA -0.02 0.12 -0.10 -0.75 4.35 3.59 2fqeA1 LEU 503 HB2 0.05 -0.08 0.10 -0.04 1.64 1.66 2fqeA1 LEU 503 HB3 -0.05 -0.17 -0.08 -0.04 1.64 1.29 2fqeA1 LEU 503 HG 0.05 0.30 0.18 -0.04 1.64 2.13 2fqeA1 LEU 503 HD13 -0.03 0.01 -0.08 -0.04 0.93 0.79 2fqeA1 LEU 503 HD23 -0.32 -0.01 -0.10 -0.04 0.89 0.42 2fqeA1 GLU 504 H 0.06 0.12 -0.18 -0.55 8.60 8.05 2fqeA1 GLU 504 HA 0.10 -0.00 0.42 -0.75 4.29 4.05 2fqeA1 GLU 504 HB2 0.07 0.07 -0.02 -0.04 2.09 2.16 2fqeA1 GLU 504 HB3 0.10 0.05 -0.21 -0.04 1.99 1.89 2fqeA1 GLU 504 HG2 0.10 -0.00 -0.15 -0.04 2.34 2.24 2fqeA1 GLU 504 HG3 0.14 -0.01 -0.09 -0.04 2.34 2.34 2fqeA1 HIS 505 H 0.09 0.35 -0.31 -0.55 8.41 8.00 2fqeA1 HIS 505 HA 0.11 0.15 0.58 -0.75 4.63 4.72 2fqeA1 HIS 505 HB2 0.19 0.17 0.11 -0.04 3.26 3.69 2fqeA1 HIS 505 HB3 0.18 -0.07 -0.01 -0.04 3.20 3.25 2fqeA1 HIS 505 HD2 0.10 0.20 -0.21 -0.04 6.97 7.02 2fqeA1 HIS 505 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.67 2fqeA1 GLU 506 H 0.17 0.40 -0.13 -0.55 8.60 8.50 2fqeA1 GLU 506 HA 0.11 0.08 0.33 -0.75 4.29 4.05 2fqeA1 GLU 506 HB2 0.14 0.43 0.08 -0.04 2.09 2.70 2fqeA1 GLU 506 HB3 -0.01 0.04 0.09 -0.04 1.99 2.07 2fqeA1 GLU 506 HG2 -0.15 -0.10 -0.34 -0.04 2.34 1.71 2fqeA1 GLU 506 HG3 -0.24 0.00 -0.10 -0.04 2.34 1.96 2fqeA1 ASP 507 H 0.04 0.63 -0.11 -0.55 8.40 8.42 2fqeA1 ASP 507 HA -0.04 -0.09 0.36 -0.75 4.63 4.11 2fqeA1 ASP 507 HB2 0.06 0.06 0.06 -0.04 2.71 2.84 2fqeA1 ASP 507 HB3 0.03 0.11 -0.03 -0.04 2.70 2.77 2fqeA1 THR 508 H 0.10 0.24 -0.63 -0.55 8.28 7.44 2fqeA1 THR 508 HA -0.00 0.36 0.95 -0.75 4.39 4.94 2fqeA1 THR 508 HB 0.08 -0.01 0.25 -0.04 4.32 4.60 2fqeA1 THR 508 HG23 0.09 -0.06 -0.07 -0.04 1.22 1.15 2fqeA1 GLY 509 H 0.11 0.35 -0.19 -0.55 8.43 8.14 2fqeA1 GLY 509 HA2 0.24 -0.06 0.32 -0.51 4.01 3.99 2fqeA1 GLY 509 HA3 0.17 0.35 0.78 -0.51 4.01 4.79 2fqeA1 MET 510 H 0.14 0.58 0.05 -0.55 8.47 8.69 2fqeA1 MET 510 HA 0.14 0.08 0.23 -0.75 4.52 4.22 2fqeA1 MET 510 HB2 0.11 0.00 -0.09 -0.04 2.15 2.13 2fqeA1 MET 510 HB3 0.21 -0.09 -0.11 -0.04 2.03 2.00 2fqeA1 MET 510 HG2 0.22 -0.14 -0.06 -0.04 2.63 2.61 2fqeA1 MET 510 HG3 0.09 0.16 -0.12 -0.04 2.56 2.63 2fqeA1 MET 510 HE3 -0.15 0.01 -0.01 -0.04 2.10 1.91 2fqeA1 MET 511 H 0.19 0.66 0.31 -0.55 8.47 9.08 2fqeA1 MET 511 HA 0.17 0.21 0.82 -0.75 4.52 4.97 2fqeA1 MET 511 HB2 -0.06 0.04 -0.25 -0.04 2.15 1.84 2fqeA1 MET 511 HB3 -0.22 -0.04 -0.16 -0.04 2.03 1.57 2fqeA1 MET 511 HG2 -0.85 -0.06 -0.27 -0.04 2.63 1.41 2fqeA1 MET 511 HG3 -0.14 0.08 -0.03 -0.04 2.56 2.43 2fqeA1 MET 511 HE3 -0.68 -0.02 -0.14 -0.04 2.10 1.22 2fqeA1 LEU 512 H 0.15 0.64 0.39 -0.55 8.37 9.01 2fqeA1 LEU 512 HA 0.35 0.12 0.77 -0.75 4.35 4.84 2fqeA1 LEU 512 HB2 0.09 0.02 0.15 -0.04 1.64 1.86 2fqeA1 LEU 512 HB3 0.18 0.05 -0.02 -0.04 1.64 1.81 2fqeA1 LEU 512 HG 0.28 0.07 0.07 -0.04 1.64 2.02 2fqeA1 LEU 512 HD13 0.05 -0.02 -0.37 -0.04 0.93 0.55 2fqeA1 LEU 512 HD23 0.19 -0.01 -0.11 -0.04 0.89 0.92 2fqeA1 GLY 513 H 0.22 0.19 0.21 -0.55 8.43 8.50 2fqeA1 GLY 513 HA2 0.04 0.37 1.00 -0.51 4.01 4.90 2fqeA1 GLY 513 HA3 0.10 0.02 0.31 -0.51 4.01 3.93 2fqeA1 PHE 514 H -0.27 0.76 0.28 -0.55 8.34 8.56 2fqeA1 PHE 514 HA -0.30 0.09 0.65 -0.75 4.62 4.31 2fqeA1 PHE 514 HB2 -0.43 0.08 0.07 -0.04 3.15 2.83 2fqeA1 PHE 514 HB3 -0.91 -0.03 -0.13 -0.04 3.06 1.95 2fqeA1 PHE 514 HD2 0.05 0.04 -0.31 -0.04 7.28 7.02 2fqeA1 PHE 514 HE2 -0.56 0.05 -0.33 -0.04 7.38 6.49 2fqeA1 PHE 514 HZ -0.10 0.20 -0.14 -0.04 7.32 7.24 2fqeA1 THR 515 H 0.06 0.47 0.37 -0.55 8.28 8.64 2fqeA1 THR 515 HA -0.19 0.18 1.00 -0.75 4.39 4.63 2fqeA1 THR 515 HB -0.04 0.03 0.20 -0.04 4.32 4.47 2fqeA1 THR 515 HG23 -0.07 0.00 -0.25 -0.04 1.22 0.86 2fqeA1 VAL 516 H -0.07 0.32 0.27 -0.55 8.24 8.21 2fqeA1 VAL 516 HA 0.14 0.43 0.45 -0.75 4.13 4.40 2fqeA1 VAL 516 HB 0.13 -0.15 0.15 -0.04 2.12 2.21 2fqeA1 VAL 516 HG13 0.20 0.03 -0.10 -0.04 0.97 1.06 2fqeA1 VAL 516 HG23 0.12 0.02 -0.23 -0.04 0.95 0.81