============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. PHE 15 1.000 3.903 94.625 19.363 -99.200 -91.000 PHE 34 1.000 27.486 114.854 2.564 -99.200 -91.000 TYR 42 0.840 32.550 116.578 -15.838 -99.200 -91.000 PHE 54 1.000 22.109 115.349 -17.210 -99.200 -91.000 PHE 58 1.000 23.599 102.643 -15.879 -99.200 -91.000 HIS 64 0.900 24.064 106.529 -24.713 -99.200 -91.000 PHE 76 1.000 21.008 111.281 -15.690 -99.200 -91.000 PHE 79 1.000 18.096 105.898 -15.305 -99.200 -91.000 TRP 109 1.040 19.895 96.952 -32.671 -99.200 -91.000 TRP6 109 1.020 19.794 98.066 -30.587 -99.200 -91.000 TRP 124 1.040 17.900 101.601 -17.156 -99.200 -91.000 TRP6 124 1.020 16.197 102.672 -18.448 -99.200 -91.000 PHE 133 1.000 10.171 101.651 4.190 -99.200 -91.000 TYR 164 0.840 42.022 101.189 -21.704 -99.200 -91.000 PHE 174 1.000 44.661 84.631 -11.391 -99.200 -91.000 PHE 177 1.000 49.643 87.527 -11.767 -99.200 -91.000 TYR 185 0.840 50.731 93.048 -20.141 -99.200 -91.000 PHE 188 1.000 53.282 98.585 -21.040 -99.200 -91.000 TRP 198 1.040 45.422 106.391 -6.306 -99.200 -91.000 TRP6 198 1.020 44.201 107.875 -4.928 -99.200 -91.000 PHE 199 1.000 48.563 102.489 -8.468 -99.200 -91.000 PHE 225 1.000 46.848 93.276 -13.207 -99.200 -91.000 TYR 237 0.840 44.960 87.502 -7.653 -99.200 -91.000 TYR 241 0.840 38.652 78.874 2.903 -99.200 -91.000 PHE 268 1.000 44.322 66.464 -0.273 -99.200 -91.000 TYR 274 0.840 25.364 71.215 -2.193 -99.200 -91.000 PHE 292 1.000 32.660 88.714 -26.550 -99.200 -91.000 PHE 299 1.000 31.256 102.065 -25.958 -99.200 -91.000 PHE 308 1.000 25.695 92.379 -29.518 -99.200 -91.000 PHE 311 1.000 27.688 87.123 -30.617 -99.200 -91.000 TYR 314 0.840 31.229 80.092 -22.324 -99.200 -91.000 TRP 330 1.040 34.138 80.799 -9.783 -99.200 -91.000 TRP6 330 1.020 32.710 81.673 -8.082 -99.200 -91.000 HIS 332 0.900 29.175 86.875 -18.240 -99.200 -91.000 PHE 333 1.000 27.201 83.372 -17.388 -99.200 -91.000 TYR 337 0.840 22.944 82.120 -1.453 -99.200 -91.000 TYR 340 0.840 31.097 85.472 -0.938 -99.200 -91.000 PHE 354 1.000 29.985 75.515 13.953 -99.200 -91.000 PHE 360 1.000 24.030 75.116 24.888 -99.200 -91.000 PHE 372 1.000 20.836 70.970 12.000 -99.200 -91.000 PHE 375 1.000 23.502 79.542 20.201 -99.200 -91.000 HIS 379 0.900 22.448 80.854 14.465 -99.200 -91.000 TYR 397 0.840 19.413 105.969 -0.610 -99.200 -91.000 PHE 400 1.000 19.543 101.656 -10.743 -99.200 -91.000 HIS 403 0.900 27.663 108.112 -4.392 -99.200 -91.000 PHE 429 1.000 32.736 112.656 -25.275 -99.200 -91.000 PHE 466 1.000 43.470 104.964 -30.039 -99.200 -91.000 PHE 472 1.000 31.591 89.338 -17.897 -99.200 -91.000 PHE 478 1.000 20.611 98.287 -19.856 -99.200 -91.000 HIS 479 0.900 23.490 96.568 -11.579 -99.200 -91.000 TYR 482 0.840 31.149 104.828 -5.198 -99.200 -91.000 HIS 486 0.900 28.999 89.727 -8.908 -99.200 -91.000 PHE 500 1.000 27.516 80.234 13.447 -99.200 -91.000 PHE 501 1.000 32.663 78.131 10.016 -99.200 -91.000 PHE 511 1.000 46.995 71.356 -1.144 -99.200 -91.000 PHE 525 1.000 52.768 81.926 2.781 -99.200 -91.000 HIS 552 0.900 31.265 97.308 -10.299 -99.200 -91.000 TYR 553 0.840 35.424 103.153 -12.967 -99.200 -91.000 PHE 554 1.000 41.594 99.357 -4.909 -99.200 -91.000 PHE 558 1.000 38.920 99.633 1.244 -99.200 -91.000 TYR 579 0.840 20.133 84.084 19.204 -99.200 -91.000 PHE 583 1.000 24.817 84.045 21.546 -99.200 -91.000 PHE 584 1.000 32.145 87.341 23.349 -99.200 -91.000 PHE 585 1.000 27.219 85.259 16.269 -99.200 -91.000 PHE 590 1.000 35.834 93.297 5.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1up8B1 GLY 1 HA2 0.00 -0.08 0.16 -0.51 4.01 3.59 1up8B1 GLY 1 HA3 0.00 -0.03 0.10 -0.51 4.01 3.57 1up8B1 ILE 2 H 0.00 0.04 0.07 -0.55 8.25 7.81 1up8B1 ILE 2 HA 0.00 0.14 0.59 -0.75 4.18 4.15 1up8B1 ILE 2 HB 0.00 -0.06 0.14 -0.04 1.89 1.93 1up8B1 ILE 2 HG12 0.00 0.02 0.01 -0.04 1.49 1.49 1up8B1 ILE 2 HG13 0.00 -0.05 -0.04 -0.04 1.21 1.07 1up8B1 ILE 2 HG23 0.00 0.05 -0.07 -0.04 0.93 0.87 1up8B1 ILE 2 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 1up8B1 PRO 3 HA 0.00 0.02 0.41 -0.51 4.44 4.36 1up8B1 PRO 3 HB2 0.00 -0.02 0.04 -0.04 2.28 2.26 1up8B1 PRO 3 HB3 0.00 0.02 0.10 -0.04 2.02 2.09 1up8B1 PRO 3 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 1up8B1 PRO 3 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 1up8B1 PRO 3 HD2 0.00 0.03 0.23 -0.04 3.68 3.89 1up8B1 PRO 3 HD3 0.00 0.31 0.34 -0.04 3.65 4.26 1up8B1 ALA 4 H 0.00 0.24 0.25 -0.55 8.40 8.34 1up8B1 ALA 4 HA 0.00 0.08 0.67 -0.75 4.34 4.33 1up8B1 ALA 4 HB3 0.00 0.04 0.00 -0.04 1.41 1.42 1up8B1 ASP 5 H 0.01 0.11 0.15 -0.55 8.40 8.12 1up8B1 ASP 5 HA 0.01 0.20 0.76 -0.75 4.63 4.83 1up8B1 ASP 5 HB2 0.01 -0.01 0.18 -0.04 2.71 2.85 1up8B1 ASP 5 HB3 0.01 0.04 0.11 -0.04 2.70 2.81 1up8B1 ASN 6 H 0.01 0.23 0.16 -0.55 8.53 8.38 1up8B1 ASN 6 HA 0.01 0.18 0.90 -0.75 4.76 5.09 1up8B1 ASN 6 HB2 0.01 -0.00 0.11 -0.04 2.88 2.95 1up8B1 ASN 6 HB3 0.01 0.04 -0.20 -0.04 2.79 2.60 1up8B1 ASN 6 HD21 0.01 -0.09 -0.16 -0.04 7.03 6.75 1up8B1 ASN 6 HD22 0.01 0.35 -0.14 -0.04 7.74 7.92 1up8B1 LEU 7 H 0.01 0.12 0.16 -0.55 8.37 8.11 1up8B1 LEU 7 HA 0.01 0.13 0.70 -0.75 4.35 4.43 1up8B1 LEU 7 HB2 0.01 -0.03 0.09 -0.04 1.64 1.66 1up8B1 LEU 7 HB3 0.01 0.06 0.04 -0.04 1.64 1.71 1up8B1 LEU 7 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 1up8B1 LEU 7 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 1up8B1 LEU 7 HD23 0.01 0.02 -0.01 -0.04 0.89 0.88 1up8B1 GLN 8 H 0.01 0.23 0.18 -0.55 8.47 8.34 1up8B1 GLN 8 HA 0.01 0.14 0.31 -0.75 4.36 4.07 1up8B1 GLN 8 HB2 0.01 -0.12 0.19 -0.04 2.15 2.19 1up8B1 GLN 8 HB3 0.01 0.13 0.01 -0.04 2.02 2.13 1up8B1 GLN 8 HG2 0.02 0.02 -0.04 -0.04 2.40 2.36 1up8B1 GLN 8 HG3 0.02 0.06 -0.13 -0.04 2.39 2.30 1up8B1 GLN 8 HE21 0.05 0.04 -0.11 -0.04 6.97 6.91 1up8B1 GLN 8 HE22 0.03 0.01 -0.14 -0.04 7.69 7.56 1up8B1 SER 9 H 0.01 0.13 0.13 -0.55 8.46 8.17 1up8B1 SER 9 HA 0.01 0.13 0.52 -0.75 4.49 4.39 1up8B1 SER 9 HB2 0.00 -0.00 0.16 -0.04 3.95 4.06 1up8B1 SER 9 HB3 -0.00 0.12 0.16 -0.04 3.93 4.17 1up8B1 ARG 10 H 0.01 0.19 0.20 -0.55 8.46 8.31 1up8B1 ARG 10 HA 0.01 0.15 0.48 -0.75 4.34 4.23 1up8B1 ARG 10 HB2 0.01 0.07 0.18 -0.04 1.90 2.11 1up8B1 ARG 10 HB3 0.01 -0.05 0.16 -0.04 1.80 1.88 1up8B1 ARG 10 HG2 0.01 0.03 0.01 -0.04 1.67 1.68 1up8B1 ARG 10 HG3 0.01 -0.01 -0.17 -0.04 1.67 1.45 1up8B1 ARG 10 HD2 0.01 -0.02 0.08 -0.04 3.22 3.26 1up8B1 ARG 10 HD3 0.01 0.03 0.04 -0.04 3.22 3.26 1up8B1 ALA 11 H 0.01 0.07 -0.14 -0.55 8.40 7.79 1up8B1 ALA 11 HA 0.03 0.11 0.31 -0.75 4.34 4.04 1up8B1 ALA 11 HB3 0.00 0.02 0.07 -0.04 1.41 1.47 1up8B1 LYS 12 H 0.02 0.04 -0.24 -0.55 8.42 7.69 1up8B1 LYS 12 HA 0.07 0.07 0.50 -0.75 4.32 4.21 1up8B1 LYS 12 HB2 0.02 0.02 0.08 -0.04 1.87 1.95 1up8B1 LYS 12 HB3 0.04 0.06 0.00 -0.04 1.79 1.85 1up8B1 LYS 12 HG2 -0.02 -0.08 0.02 -0.04 1.46 1.33 1up8B1 LYS 12 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 1up8B1 LYS 12 HD2 -0.03 0.04 0.02 -0.04 1.69 1.68 1up8B1 LYS 12 HD3 -0.07 0.01 0.04 -0.04 1.68 1.61 1up8B1 LYS 12 HE2 -0.16 0.00 -0.02 -0.04 2.99 2.78 1up8B1 LYS 12 HE3 -0.07 -0.03 0.00 -0.04 2.99 2.86 1up8B1 ALA 13 H 0.04 0.45 -0.19 -0.55 8.40 8.15 1up8B1 ALA 13 HA 0.04 0.05 0.46 -0.75 4.34 4.14 1up8B1 ALA 13 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1up8B1 SER 14 H 0.04 0.51 -0.08 -0.55 8.46 8.38 1up8B1 SER 14 HA 0.00 0.08 0.53 -0.75 4.49 4.35 1up8B1 SER 14 HB2 0.02 0.00 0.12 -0.04 3.95 4.04 1up8B1 SER 14 HB3 0.05 0.09 0.19 -0.04 3.93 4.22 1up8B1 PHE 15 H 0.17 0.51 -0.01 -0.55 8.34 8.46 1up8B1 PHE 15 HA -0.02 0.01 0.47 -0.75 4.62 4.33 1up8B1 PHE 15 HB2 -0.01 -0.01 0.14 -0.04 3.15 3.22 1up8B1 PHE 15 HB3 -0.01 0.05 0.20 -0.04 3.06 3.26 1up8B1 PHE 15 HD2 -0.01 0.02 -0.05 -0.04 7.28 7.20 1up8B1 PHE 15 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.31 1up8B1 PHE 15 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 1up8B1 ASP 16 H 0.14 0.62 -0.13 -0.55 8.40 8.49 1up8B1 ASP 16 HA -0.10 -0.03 0.45 -0.75 4.63 4.20 1up8B1 ASP 16 HB2 0.05 0.09 0.18 -0.04 2.71 2.99 1up8B1 ASP 16 HB3 0.02 -0.01 0.03 -0.04 2.70 2.69 1up8B1 THR 17 H -0.03 0.50 -0.18 -0.55 8.28 8.02 1up8B1 THR 17 HA -0.04 0.04 0.51 -0.75 4.39 4.14 1up8B1 THR 17 HB -0.04 0.07 0.22 -0.04 4.32 4.53 1up8B1 THR 17 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.03 1up8B1 ARG 18 H -0.12 0.50 -0.08 -0.55 8.46 8.21 1up8B1 ARG 18 HA -0.09 0.05 0.47 -0.75 4.34 4.01 1up8B1 ARG 18 HB2 -0.20 0.09 0.20 -0.04 1.90 1.94 1up8B1 ARG 18 HB3 -0.13 -0.04 0.07 -0.04 1.80 1.66 1up8B1 ARG 18 HG2 -0.06 -0.02 0.04 -0.04 1.67 1.59 1up8B1 ARG 18 HG3 -0.06 0.10 0.07 -0.04 1.67 1.74 1up8B1 ARG 18 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.09 1up8B1 ARG 18 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.08 1up8B1 VAL 19 H -0.35 0.56 -0.00 -0.55 8.24 7.89 1up8B1 VAL 19 HA -0.21 0.01 0.49 -0.75 4.13 3.68 1up8B1 VAL 19 HB -0.26 0.08 0.16 -0.04 2.12 2.06 1up8B1 VAL 19 HG13 -0.11 -0.02 -0.04 -0.04 0.97 0.76 1up8B1 VAL 19 HG23 -0.77 0.04 0.05 -0.04 0.95 0.23 1up8B1 ALA 20 H -0.11 0.63 -0.15 -0.55 8.40 8.22 1up8B1 ALA 20 HA -0.05 -0.04 0.38 -0.75 4.34 3.87 1up8B1 ALA 20 HB3 -0.04 0.04 0.15 -0.04 1.41 1.52 1up8B1 ALA 21 H -0.07 0.38 -0.35 -0.55 8.40 7.81 1up8B1 ALA 21 HA -0.03 0.06 0.57 -0.75 4.34 4.18 1up8B1 ALA 21 HB3 -0.04 0.03 0.15 -0.04 1.41 1.51 1up8B1 ALA 22 H -0.08 0.52 0.04 -0.55 8.40 8.34 1up8B1 ALA 22 HA -0.05 0.03 0.58 -0.75 4.34 4.15 1up8B1 ALA 22 HB3 -0.08 0.02 0.15 -0.04 1.41 1.46 1up8B1 GLU 23 H -0.06 0.61 -0.18 -0.55 8.60 8.43 1up8B1 GLU 23 HA -0.03 -0.01 0.49 -0.75 4.29 3.98 1up8B1 GLU 23 HB2 -0.04 0.01 0.07 -0.04 2.09 2.09 1up8B1 GLU 23 HB3 -0.04 0.15 0.14 -0.04 1.99 2.21 1up8B1 GLU 23 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.24 1up8B1 GLU 23 HG3 -0.02 0.00 -0.13 -0.04 2.34 2.15 1up8B1 LEU 24 H -0.03 0.48 -0.10 -0.55 8.37 8.18 1up8B1 LEU 24 HA -0.02 0.00 0.41 -0.75 4.35 3.99 1up8B1 LEU 24 HB2 -0.02 0.07 0.17 -0.04 1.64 1.83 1up8B1 LEU 24 HB3 -0.02 0.10 0.18 -0.04 1.64 1.86 1up8B1 LEU 24 HG -0.01 -0.04 0.02 -0.04 1.64 1.57 1up8B1 LEU 24 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1up8B1 LEU 24 HD23 -0.01 -0.01 -0.24 -0.04 0.89 0.58 1up8B1 ALA 25 H -0.02 0.43 -0.23 -0.55 8.40 8.02 1up8B1 ALA 25 HA -0.01 0.03 0.44 -0.75 4.34 4.05 1up8B1 ALA 25 HB3 -0.02 0.00 0.06 -0.04 1.41 1.42 1up8B1 LEU 26 H -0.02 0.57 -0.03 -0.55 8.37 8.34 1up8B1 LEU 26 HA -0.01 0.02 0.58 -0.75 4.35 4.18 1up8B1 LEU 26 HB2 -0.02 -0.01 0.14 -0.04 1.64 1.70 1up8B1 LEU 26 HB3 -0.02 0.08 0.19 -0.04 1.64 1.84 1up8B1 LEU 26 HG -0.01 0.01 -0.21 -0.04 1.64 1.38 1up8B1 LEU 26 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 1up8B1 LEU 26 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 1up8B1 ASN 27 H -0.02 0.66 -0.14 -0.55 8.53 8.49 1up8B1 ASN 27 HA -0.01 0.00 0.48 -0.75 4.76 4.48 1up8B1 ASN 27 HB2 -0.01 0.10 0.11 -0.04 2.88 3.04 1up8B1 ASN 27 HB3 -0.01 -0.07 0.13 -0.04 2.79 2.79 1up8B1 ASN 27 HD21 -0.01 -0.09 -0.03 -0.04 7.03 6.85 1up8B1 ASN 27 HD22 -0.01 -0.01 -0.05 -0.04 7.74 7.62 1up8B1 ARG 28 H -0.01 0.34 -0.53 -0.55 8.46 7.71 1up8B1 ARG 28 HA -0.00 -0.02 0.58 -0.75 4.34 4.15 1up8B1 ARG 28 HB2 -0.01 0.21 0.14 -0.04 1.90 2.19 1up8B1 ARG 28 HB3 -0.00 -0.08 0.09 -0.04 1.80 1.76 1up8B1 ARG 28 HG2 -0.01 -0.09 0.04 -0.04 1.67 1.57 1up8B1 ARG 28 HG3 -0.01 0.19 0.09 -0.04 1.67 1.90 1up8B1 ARG 28 HD2 -0.01 0.03 0.06 -0.04 3.22 3.26 1up8B1 ARG 28 HD3 -0.01 -0.06 0.02 -0.04 3.22 3.14 1up8B1 GLY 29 H -0.01 0.34 -0.31 -0.55 8.43 7.91 1up8B1 GLY 29 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.81 1up8B1 GLY 29 HA3 0.00 0.04 0.60 -0.51 4.01 4.15 1up8B1 VAL 30 H 0.00 0.14 0.21 -0.55 8.24 8.04 1up8B1 VAL 30 HA -0.01 0.32 0.92 -0.75 4.13 4.61 1up8B1 VAL 30 HB -0.02 0.12 0.11 -0.04 2.12 2.29 1up8B1 VAL 30 HG13 -0.02 -0.03 -0.17 -0.04 0.97 0.72 1up8B1 VAL 30 HG23 -0.01 -0.04 -0.12 -0.04 0.95 0.75 1up8B1 VAL 31 H -0.01 0.51 0.18 -0.55 8.24 8.37 1up8B1 VAL 31 HA 0.01 0.13 0.83 -0.75 4.13 4.34 1up8B1 VAL 31 HB 0.03 0.03 0.05 -0.04 2.12 2.19 1up8B1 VAL 31 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 1up8B1 VAL 31 HG23 0.02 0.03 -0.05 -0.04 0.95 0.91 1up8B1 PRO 32 HA -0.13 0.14 0.52 -0.51 4.44 4.45 1up8B1 PRO 32 HB2 -0.72 0.02 -0.09 -0.04 2.28 1.46 1up8B1 PRO 32 HB3 -0.17 0.02 0.06 -0.04 2.02 1.89 1up8B1 PRO 32 HG2 -0.09 -0.01 -0.01 -0.04 2.03 1.89 1up8B1 PRO 32 HG3 0.03 0.02 0.03 -0.04 2.03 2.07 1up8B1 PRO 32 HD2 0.02 0.07 0.18 -0.04 3.68 3.92 1up8B1 PRO 32 HD3 0.01 0.16 0.15 -0.04 3.65 3.92 1up8B1 SER 33 H -0.26 0.18 0.12 -0.55 8.46 7.96 1up8B1 SER 33 HA -0.17 0.15 0.81 -0.75 4.49 4.52 1up8B1 SER 33 HB2 -0.15 -0.01 0.11 -0.04 3.95 3.86 1up8B1 SER 33 HB3 -0.09 0.00 0.02 -0.04 3.93 3.82 1up8B1 PHE 34 H 0.04 0.22 0.07 -0.55 8.34 8.12 1up8B1 PHE 34 HA -0.00 0.15 0.94 -0.75 4.62 4.94 1up8B1 PHE 34 HB2 0.06 -0.03 0.09 -0.04 3.15 3.23 1up8B1 PHE 34 HB3 0.03 0.05 0.02 -0.04 3.06 3.12 1up8B1 PHE 34 HD2 0.03 0.00 -0.03 -0.04 7.28 7.25 1up8B1 PHE 34 HE2 0.03 0.01 -0.06 -0.04 7.38 7.31 1up8B1 PHE 34 HZ 0.02 0.01 -0.05 -0.04 7.32 7.26 1up8B1 ALA 35 H 0.09 0.15 0.15 -0.55 8.40 8.24 1up8B1 ALA 35 HA 0.19 0.15 0.70 -0.75 4.34 4.64 1up8B1 ALA 35 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1up8B1 ASN 36 H 0.08 0.15 0.19 -0.55 8.53 8.41 1up8B1 ASN 36 HA 0.03 0.22 0.46 -0.75 4.76 4.71 1up8B1 ASN 36 HB2 -0.03 -0.02 0.14 -0.04 2.88 2.93 1up8B1 ASN 36 HB3 -0.04 0.12 0.10 -0.04 2.79 2.93 1up8B1 ASN 36 HD21 -0.06 -0.02 -0.03 -0.04 7.03 6.88 1up8B1 ASN 36 HD22 -0.11 0.44 -0.26 -0.04 7.74 7.76 1up8B1 GLY 37 H 0.02 0.09 -0.37 -0.55 8.43 7.62 1up8B1 GLY 37 HA2 -0.01 0.06 0.27 -0.51 4.01 3.81 1up8B1 GLY 37 HA3 -0.04 0.22 0.54 -0.51 4.01 4.22 1up8B1 GLU 38 H -0.06 0.11 -0.26 -0.55 8.60 7.84 1up8B1 GLU 38 HA -0.44 0.10 0.37 -0.75 4.29 3.57 1up8B1 GLU 38 HB2 -0.03 0.09 0.05 -0.04 2.09 2.17 1up8B1 GLU 38 HB3 -0.14 -0.06 0.02 -0.04 1.99 1.77 1up8B1 GLU 38 HG2 -0.21 -0.00 0.04 -0.04 2.34 2.12 1up8B1 GLU 38 HG3 -0.07 0.08 -0.02 -0.04 2.34 2.29 1up8B1 GLU 39 H 0.00 0.10 -0.20 -0.55 8.60 7.96 1up8B1 GLU 39 HA 0.11 -0.00 0.12 -0.75 4.29 3.76 1up8B1 GLU 39 HB2 0.12 0.04 0.07 -0.04 2.09 2.28 1up8B1 GLU 39 HB3 0.14 0.02 -0.01 -0.04 1.99 2.10 1up8B1 GLU 39 HG2 0.49 0.01 -0.08 -0.04 2.34 2.72 1up8B1 GLU 39 HG3 0.31 -0.03 0.04 -0.04 2.34 2.61 1up8B1 LEU 40 H -0.02 0.10 -0.29 -0.55 8.37 7.61 1up8B1 LEU 40 HA -0.05 0.20 0.91 -0.75 4.35 4.66 1up8B1 LEU 40 HB2 0.01 -0.01 0.01 -0.04 1.64 1.61 1up8B1 LEU 40 HB3 -0.00 0.04 0.09 -0.04 1.64 1.72 1up8B1 LEU 40 HG 0.11 -0.06 -0.12 -0.04 1.64 1.54 1up8B1 LEU 40 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 1up8B1 LEU 40 HD23 0.14 0.04 -0.01 -0.04 0.89 1.01 1up8B1 LEU 41 H -0.18 0.13 -0.19 -0.55 8.37 7.59 1up8B1 LEU 41 HA -0.11 0.10 0.54 -0.75 4.35 4.13 1up8B1 LEU 41 HB2 -0.20 0.10 0.11 -0.04 1.64 1.60 1up8B1 LEU 41 HB3 -0.55 -0.08 0.22 -0.04 1.64 1.20 1up8B1 LEU 41 HG -0.30 -0.03 -0.27 -0.04 1.64 0.99 1up8B1 LEU 41 HD13 -0.05 0.01 0.02 -0.04 0.93 0.87 1up8B1 LEU 41 HD23 -0.23 -0.02 -0.03 -0.04 0.89 0.56 1up8B1 TYR 42 H -0.36 0.27 0.06 -0.55 8.29 7.71 1up8B1 TYR 42 HA -0.03 0.09 0.53 -0.75 4.56 4.40 1up8B1 TYR 42 HB2 -0.05 -0.13 0.10 -0.04 3.06 2.95 1up8B1 TYR 42 HB3 -0.01 0.03 0.03 -0.04 2.98 2.99 1up8B1 TYR 42 HD2 -0.01 -0.01 -0.05 -0.04 7.15 7.04 1up8B1 TYR 42 HE2 -0.01 0.01 0.00 -0.04 6.85 6.81 1up8B1 ARG 43 H 0.09 0.16 0.20 -0.55 8.46 8.36 1up8B1 ARG 43 HA -0.05 0.10 1.02 -0.75 4.34 4.65 1up8B1 ARG 43 HB2 0.01 -0.03 -0.01 -0.04 1.90 1.83 1up8B1 ARG 43 HB3 -0.02 0.15 0.04 -0.04 1.80 1.92 1up8B1 ARG 43 HG2 0.01 0.04 0.01 -0.04 1.67 1.69 1up8B1 ARG 43 HG3 -0.01 -0.02 -0.04 -0.04 1.67 1.57 1up8B1 ARG 43 HD2 -0.06 -0.06 -0.63 -0.04 3.22 2.44 1up8B1 ARG 43 HD3 -0.03 0.12 -0.12 -0.04 3.22 3.15 1up8B1 ASN 44 H -0.04 0.59 0.13 -0.55 8.53 8.66 1up8B1 ASN 44 HA 0.02 0.01 0.53 -0.75 4.76 4.57 1up8B1 ASN 44 HB2 -0.01 0.05 -0.02 -0.04 2.88 2.86 1up8B1 ASN 44 HB3 -0.01 0.01 0.10 -0.04 2.79 2.85 1up8B1 ASN 44 HD21 0.02 0.00 0.01 -0.04 7.03 7.03 1up8B1 ASN 44 HD22 0.02 0.04 0.01 -0.04 7.74 7.76 1up8B1 PRO 45 HA 0.00 0.14 0.43 -0.51 4.44 4.50 1up8B1 PRO 45 HB2 -0.02 0.03 0.06 -0.04 2.28 2.31 1up8B1 PRO 45 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.08 1up8B1 PRO 45 HG2 -0.02 0.03 0.03 -0.04 2.03 2.03 1up8B1 PRO 45 HG3 -0.04 -0.03 0.10 -0.04 2.03 2.02 1up8B1 PRO 45 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 1up8B1 PRO 45 HD3 0.03 0.12 0.27 -0.04 3.65 4.03 1up8B1 ASP 46 H 0.00 -0.01 -0.25 -0.55 8.40 7.59 1up8B1 ASP 46 HA -0.00 0.07 0.51 -0.75 4.63 4.45 1up8B1 ASP 46 HB2 0.01 -0.06 -0.03 -0.04 2.71 2.59 1up8B1 ASP 46 HB3 0.00 0.13 0.02 -0.04 2.70 2.81 1up8B1 PRO 47 HA 0.00 0.11 0.66 -0.51 4.44 4.70 1up8B1 PRO 47 HB2 0.00 -0.00 0.04 -0.04 2.28 2.27 1up8B1 PRO 47 HB3 -0.00 0.04 0.14 -0.04 2.02 2.16 1up8B1 PRO 47 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 1up8B1 PRO 47 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 1up8B1 PRO 47 HD2 -0.00 0.03 0.25 -0.04 3.68 3.92 1up8B1 PRO 47 HD3 -0.00 0.22 0.25 -0.04 3.65 4.08 1up8B1 ASP 48 H 0.00 0.14 0.15 -0.55 8.40 8.15 1up8B1 ASP 48 HA 0.00 -0.00 0.30 -0.75 4.63 4.18 1up8B1 ASP 48 HB2 0.00 0.24 0.08 -0.04 2.71 2.99 1up8B1 ASP 48 HB3 0.01 -0.03 0.21 -0.04 2.70 2.84 1up8B1 ASN 49 H 0.00 0.21 -0.27 -0.55 8.53 7.92 1up8B1 ASN 49 HA 0.01 0.15 0.86 -0.75 4.76 5.03 1up8B1 ASN 49 HB2 0.01 0.05 -0.21 -0.04 2.88 2.69 1up8B1 ASN 49 HB3 0.00 0.26 -0.10 -0.04 2.79 2.92 1up8B1 ASN 49 HD21 0.02 -0.01 0.04 -0.04 7.03 7.04 1up8B1 ASN 49 HD22 0.02 0.07 0.03 -0.04 7.74 7.82 1up8B1 THR 50 H 0.01 0.12 0.13 -0.55 8.28 7.99 1up8B1 THR 50 HA 0.00 0.22 0.62 -0.75 4.39 4.48 1up8B1 THR 50 HB 0.01 -0.03 -0.07 -0.04 4.32 4.19 1up8B1 THR 50 HG23 0.02 -0.00 0.03 -0.04 1.22 1.23 1up8B1 ASP 51 H -0.01 0.11 -0.03 -0.55 8.40 7.92 1up8B1 ASP 51 HA -0.02 0.24 0.82 -0.75 4.63 4.92 1up8B1 ASP 51 HB2 -0.01 -0.06 0.05 -0.04 2.71 2.65 1up8B1 ASP 51 HB3 -0.01 0.19 0.07 -0.04 2.70 2.91 1up8B1 PRO 52 HA -0.23 0.21 0.75 -0.51 4.44 4.65 1up8B1 PRO 52 HB2 -1.84 -0.05 0.03 -0.04 2.28 0.38 1up8B1 PRO 52 HB3 -0.50 0.17 0.22 -0.04 2.02 1.87 1up8B1 PRO 52 HG2 -0.09 0.01 0.11 -0.04 2.03 2.02 1up8B1 PRO 52 HG3 -0.12 0.10 0.13 -0.04 2.03 2.10 1up8B1 PRO 52 HD2 -0.09 0.03 0.25 -0.04 3.68 3.83 1up8B1 PRO 52 HD3 -0.04 0.21 0.29 -0.04 3.65 4.07 1up8B1 SER 53 H -0.17 0.51 0.13 -0.55 8.46 8.38 1up8B1 SER 53 HA -0.07 0.18 0.59 -0.75 4.49 4.43 1up8B1 SER 53 HB2 0.06 -0.00 -0.03 -0.04 3.95 3.94 1up8B1 SER 53 HB3 0.01 0.08 -0.42 -0.04 3.93 3.56 1up8B1 PHE 54 H -0.38 0.21 -0.04 -0.55 8.34 7.58 1up8B1 PHE 54 HA -0.12 0.06 0.29 -0.75 4.62 4.09 1up8B1 PHE 54 HB2 -0.26 0.16 0.08 -0.04 3.15 3.08 1up8B1 PHE 54 HB3 -0.73 0.00 0.16 -0.04 3.06 2.45 1up8B1 PHE 54 HD2 -0.12 -0.00 -0.06 -0.04 7.28 7.06 1up8B1 PHE 54 HE2 0.15 -0.03 0.00 -0.04 7.38 7.46 1up8B1 PHE 54 HZ 0.17 -0.02 0.01 -0.04 7.32 7.43 1up8B1 ILE 55 H 0.07 0.03 -0.27 -0.55 8.25 7.52 1up8B1 ILE 55 HA -0.00 0.21 0.18 -0.75 4.18 3.81 1up8B1 ILE 55 HB -0.22 0.04 -0.03 -0.04 1.89 1.64 1up8B1 ILE 55 HG12 0.04 0.01 -0.06 -0.04 1.49 1.43 1up8B1 ILE 55 HG13 0.06 -0.12 -0.04 -0.04 1.21 1.07 1up8B1 ILE 55 HG23 0.07 0.01 -0.07 -0.04 0.93 0.90 1up8B1 ILE 55 HD13 -0.25 -0.00 -0.10 -0.04 0.88 0.49 1up8B1 ALA 56 H 0.15 0.01 -0.30 -0.55 8.40 7.71 1up8B1 ALA 56 HA 0.05 0.20 0.80 -0.75 4.34 4.63 1up8B1 ALA 56 HB3 0.21 -0.02 0.05 -0.04 1.41 1.61 1up8B1 SER 57 H 0.04 0.43 -0.30 -0.55 8.46 8.08 1up8B1 SER 57 HA 0.13 0.32 0.93 -0.75 4.49 5.12 1up8B1 SER 57 HB2 -0.23 0.13 0.08 -0.04 3.95 3.88 1up8B1 SER 57 HB3 -0.01 0.13 -0.00 -0.04 3.93 4.01 1up8B1 PHE 58 H 0.33 0.51 -0.09 -0.55 8.34 8.54 1up8B1 PHE 58 HA 0.08 -0.12 0.45 -0.75 4.62 4.28 1up8B1 PHE 58 HB2 0.08 0.09 -0.10 -0.04 3.15 3.18 1up8B1 PHE 58 HB3 0.17 0.05 0.06 -0.04 3.06 3.29 1up8B1 PHE 58 HD2 0.18 -0.03 -0.08 -0.04 7.28 7.31 1up8B1 PHE 58 HE2 0.17 0.11 -0.12 -0.04 7.38 7.51 1up8B1 PHE 58 HZ -0.07 0.00 -0.30 -0.04 7.32 6.91 1up8B1 THR 59 H -0.22 0.07 0.22 -0.55 8.28 7.80 1up8B1 THR 59 HA -0.03 0.23 0.77 -0.75 4.39 4.61 1up8B1 THR 59 HB -0.02 -0.05 0.14 -0.04 4.32 4.36 1up8B1 THR 59 HG23 -0.03 0.02 -0.18 -0.04 1.22 0.99 1up8B1 LYS 60 H -1.29 -0.03 0.02 -0.55 8.42 6.57 1up8B1 LYS 60 HA -0.25 0.16 0.50 -0.75 4.32 3.98 1up8B1 LYS 60 HB2 -0.69 -0.14 0.16 -0.04 1.87 1.15 1up8B1 LYS 60 HB3 -1.09 -0.01 0.08 -0.04 1.79 0.73 1up8B1 LYS 60 HG2 -0.74 0.07 -0.06 -0.04 1.46 0.69 1up8B1 LYS 60 HG3 -0.31 -0.03 0.10 -0.04 1.46 1.18 1up8B1 LYS 60 HD2 -0.20 -0.16 0.01 -0.04 1.69 1.30 1up8B1 LYS 60 HD3 -0.36 0.05 -0.07 -0.04 1.68 1.26 1up8B1 LYS 60 HE2 0.11 0.05 -0.06 -0.04 2.99 3.06 1up8B1 LYS 60 HE3 -0.10 -0.04 -0.13 -0.04 2.99 2.67 1up8B1 GLY 61 H 0.08 0.93 0.39 -0.55 8.43 9.27 1up8B1 GLY 61 HA2 0.20 -0.05 0.22 -0.51 4.01 3.87 1up8B1 GLY 61 HA3 0.10 0.11 0.72 -0.51 4.01 4.44 1up8B1 LEU 62 H 0.11 0.43 -0.23 -0.55 8.37 8.14 1up8B1 LEU 62 HA 0.11 0.21 0.68 -0.75 4.35 4.60 1up8B1 LEU 62 HB2 -0.13 -0.00 0.03 -0.04 1.64 1.49 1up8B1 LEU 62 HB3 -0.01 -0.10 0.05 -0.04 1.64 1.54 1up8B1 LEU 62 HG 0.02 0.07 -0.08 -0.04 1.64 1.61 1up8B1 LEU 62 HD13 0.06 -0.05 -0.07 -0.04 0.93 0.83 1up8B1 LEU 62 HD23 0.06 0.01 -0.04 -0.04 0.89 0.88 1up8B1 PRO 63 HA 0.05 0.06 0.33 -0.51 4.44 4.38 1up8B1 PRO 63 HB2 -0.00 -0.16 0.04 -0.04 2.28 2.11 1up8B1 PRO 63 HB3 0.02 0.02 0.00 -0.04 2.02 2.02 1up8B1 PRO 63 HG2 0.02 -0.07 0.06 -0.04 2.03 1.99 1up8B1 PRO 63 HG3 0.02 0.44 -0.00 -0.04 2.03 2.45 1up8B1 PRO 63 HD2 0.01 -0.06 0.19 -0.04 3.68 3.78 1up8B1 PRO 63 HD3 0.05 0.30 0.18 -0.04 3.65 4.14 1up8B1 HIS 64 H 0.19 0.18 0.13 -0.55 8.41 8.36 1up8B1 HIS 64 HA 0.06 0.11 0.75 -0.75 4.63 4.80 1up8B1 HIS 64 HB2 0.05 -0.01 -0.04 -0.04 3.26 3.22 1up8B1 HIS 64 HB3 0.07 -0.12 -0.22 -0.04 3.20 2.89 1up8B1 HIS 64 HD2 0.02 0.10 -0.44 -0.04 6.97 6.60 1up8B1 HIS 64 HE1 -0.09 0.13 0.01 -0.04 7.75 7.77 1up8B1 ASP 65 H 0.14 0.78 0.18 -0.55 8.40 8.96 1up8B1 ASP 65 HA 0.09 0.18 0.66 -0.75 4.63 4.82 1up8B1 ASP 65 HB2 0.07 -0.08 0.19 -0.04 2.71 2.85 1up8B1 ASP 65 HB3 0.08 0.11 0.08 -0.04 2.70 2.92 1up8B1 ASP 66 H 0.08 0.18 0.14 -0.55 8.40 8.25 1up8B1 ASP 66 HA 0.10 0.12 0.24 -0.75 4.63 4.34 1up8B1 ASP 66 HB2 0.06 -0.02 0.10 -0.04 2.71 2.80 1up8B1 ASP 66 HB3 0.06 0.04 0.02 -0.04 2.70 2.79 1up8B1 ASN 67 H 0.13 -0.03 -0.42 -0.55 8.53 7.66 1up8B1 ASN 67 HA 0.16 0.22 0.75 -0.75 4.76 5.13 1up8B1 ASN 67 HB2 0.14 -0.07 -0.02 -0.04 2.88 2.88 1up8B1 ASN 67 HB3 0.15 0.03 0.03 -0.04 2.79 2.95 1up8B1 ASN 67 HD21 -0.06 0.05 -0.05 -0.04 7.03 6.93 1up8B1 ASN 67 HD22 -0.05 -0.02 -0.03 -0.04 7.74 7.60 1up8B1 GLY 68 H 0.20 0.49 -0.29 -0.55 8.43 8.28 1up8B1 GLY 68 HA2 0.13 0.08 0.20 -0.51 4.01 3.91 1up8B1 GLY 68 HA3 0.17 0.13 0.59 -0.51 4.01 4.39 1up8B1 ALA 69 H 0.27 -0.06 -0.19 -0.55 8.40 7.87 1up8B1 ALA 69 HA 0.18 0.19 0.75 -0.75 4.34 4.71 1up8B1 ALA 69 HB3 0.24 0.01 0.01 -0.04 1.41 1.62 1up8B1 ILE 70 H 0.10 0.19 0.06 -0.55 8.25 8.05 1up8B1 ILE 70 HA -0.15 0.20 0.49 -0.75 4.18 3.97 1up8B1 ILE 70 HB -0.03 -0.06 -0.03 -0.04 1.89 1.73 1up8B1 ILE 70 HG12 0.12 0.12 0.03 -0.04 1.49 1.72 1up8B1 ILE 70 HG13 0.12 -0.04 -0.24 -0.04 1.21 1.01 1up8B1 ILE 70 HG23 -0.23 0.04 -0.08 -0.04 0.93 0.62 1up8B1 ILE 70 HD13 0.23 0.01 -0.14 -0.04 0.88 0.94 1up8B1 ILE 71 H -0.02 0.54 0.25 -0.55 8.25 8.47 1up8B1 ILE 71 HA 0.05 0.06 0.48 -0.75 4.18 4.01 1up8B1 ILE 71 HB 0.02 0.05 0.07 -0.04 1.89 1.99 1up8B1 ILE 71 HG12 0.05 -0.08 -0.11 -0.04 1.49 1.32 1up8B1 ILE 71 HG13 0.04 -0.01 -0.25 -0.04 1.21 0.95 1up8B1 ILE 71 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.81 1up8B1 ILE 71 HD13 0.04 0.03 -0.24 -0.04 0.88 0.67 1up8B1 ASP 72 H 0.04 0.16 -0.02 -0.55 8.40 8.04 1up8B1 ASP 72 HA 0.07 0.27 0.91 -0.75 4.63 5.12 1up8B1 ASP 72 HB2 0.04 0.07 -0.06 -0.04 2.71 2.72 1up8B1 ASP 72 HB3 0.05 -0.01 0.17 -0.04 2.70 2.87 1up8B1 PRO 73 HA 0.36 0.09 0.37 -0.51 4.44 4.75 1up8B1 PRO 73 HB2 0.29 0.02 0.01 -0.04 2.28 2.56 1up8B1 PRO 73 HB3 0.28 0.21 0.11 -0.04 2.02 2.57 1up8B1 PRO 73 HG2 0.11 -0.03 0.11 -0.04 2.03 2.18 1up8B1 PRO 73 HG3 0.09 0.07 0.08 -0.04 2.03 2.23 1up8B1 PRO 73 HD2 0.08 0.14 0.29 -0.04 3.68 4.15 1up8B1 PRO 73 HD3 0.11 0.25 0.02 -0.04 3.65 3.99 1up8B1 ASP 74 H 0.11 0.14 -0.28 -0.55 8.40 7.82 1up8B1 ASP 74 HA 0.09 0.05 0.40 -0.75 4.63 4.42 1up8B1 ASP 74 HB2 0.06 0.01 0.01 -0.04 2.71 2.75 1up8B1 ASP 74 HB3 0.05 0.05 0.00 -0.04 2.70 2.76 1up8B1 ASP 75 H 0.09 0.51 -0.24 -0.55 8.40 8.21 1up8B1 ASP 75 HA 0.06 0.06 0.52 -0.75 4.63 4.52 1up8B1 ASP 75 HB2 0.07 0.08 0.18 -0.04 2.71 3.00 1up8B1 ASP 75 HB3 0.06 0.07 0.07 -0.04 2.70 2.86 1up8B1 PHE 76 H 0.16 0.19 -0.05 -0.55 8.34 8.10 1up8B1 PHE 76 HA -0.01 0.12 0.69 -0.75 4.62 4.66 1up8B1 PHE 76 HB2 -0.17 0.01 0.11 -0.04 3.15 3.06 1up8B1 PHE 76 HB3 -0.52 0.08 0.15 -0.04 3.06 2.72 1up8B1 PHE 76 HD2 -0.80 0.02 -0.03 -0.04 7.28 6.43 1up8B1 PHE 76 HE2 -0.05 0.10 -0.01 -0.04 7.38 7.38 1up8B1 PHE 76 HZ -0.01 0.02 0.00 -0.04 7.32 7.29 1up8B1 LEU 77 H 0.03 0.52 0.03 -0.55 8.37 8.41 1up8B1 LEU 77 HA -0.22 0.03 0.35 -0.75 4.35 3.77 1up8B1 LEU 77 HB2 0.05 -0.00 0.11 -0.04 1.64 1.75 1up8B1 LEU 77 HB3 0.01 -0.01 0.05 -0.04 1.64 1.64 1up8B1 LEU 77 HG 0.14 0.05 0.06 -0.04 1.64 1.84 1up8B1 LEU 77 HD13 0.22 -0.02 -0.07 -0.04 0.93 1.02 1up8B1 LEU 77 HD23 0.16 0.00 0.01 -0.04 0.89 1.02 1up8B1 ALA 78 H -0.03 0.51 -0.32 -0.55 8.40 8.02 1up8B1 ALA 78 HA -0.05 0.01 0.52 -0.75 4.34 4.06 1up8B1 ALA 78 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1up8B1 PHE 79 H -0.06 0.33 -0.28 -0.55 8.34 7.77 1up8B1 PHE 79 HA -0.33 0.01 0.45 -0.75 4.62 3.99 1up8B1 PHE 79 HB2 -0.31 0.10 0.19 -0.04 3.15 3.09 1up8B1 PHE 79 HB3 -0.48 0.14 0.32 -0.04 3.06 3.00 1up8B1 PHE 79 HD2 -0.64 -0.02 0.05 -0.04 7.28 6.63 1up8B1 PHE 79 HE2 -0.48 0.01 -0.00 -0.04 7.38 6.87 1up8B1 PHE 79 HZ 0.20 -0.04 -0.04 -0.04 7.32 7.39 1up8B1 VAL 80 H -0.50 0.57 -0.01 -0.55 8.24 7.75 1up8B1 VAL 80 HA -0.55 0.08 0.45 -0.75 4.13 3.35 1up8B1 VAL 80 HB -0.38 0.07 0.15 -0.04 2.12 1.91 1up8B1 VAL 80 HG13 -0.20 0.00 -0.05 -0.04 0.97 0.67 1up8B1 VAL 80 HG23 -0.86 0.03 0.03 -0.04 0.95 0.10 1up8B1 ARG 81 H -0.19 0.46 -0.18 -0.55 8.46 8.00 1up8B1 ARG 81 HA -0.12 0.01 0.40 -0.75 4.34 3.88 1up8B1 ARG 81 HB2 -0.08 0.13 0.14 -0.04 1.90 2.04 1up8B1 ARG 81 HB3 -0.07 -0.08 -0.01 -0.04 1.80 1.61 1up8B1 ARG 81 HG2 -0.06 -0.05 0.04 -0.04 1.67 1.56 1up8B1 ARG 81 HG3 -0.08 0.26 0.11 -0.04 1.67 1.92 1up8B1 ARG 81 HD2 -0.03 -0.04 -0.00 -0.04 3.22 3.11 1up8B1 ARG 81 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.10 1up8B1 ALA 82 H -0.16 0.55 -0.25 -0.55 8.40 7.99 1up8B1 ALA 82 HA -0.09 -0.08 0.35 -0.75 4.34 3.77 1up8B1 ALA 82 HB3 -0.08 0.02 -0.02 -0.04 1.41 1.29 1up8B1 ILE 83 H -0.33 0.60 -0.17 -0.55 8.25 7.79 1up8B1 ILE 83 HA -0.31 -0.03 0.36 -0.75 4.18 3.45 1up8B1 ILE 83 HB -0.39 0.18 0.19 -0.04 1.89 1.82 1up8B1 ILE 83 HG12 -0.55 -0.02 0.05 -0.04 1.49 0.92 1up8B1 ILE 83 HG13 -0.75 -0.02 0.03 -0.04 1.21 0.42 1up8B1 ILE 83 HG23 -0.19 0.07 -0.29 -0.04 0.93 0.48 1up8B1 ILE 83 HD13 -1.14 0.00 -0.10 -0.04 0.88 -0.40 1up8B1 ASN 84 H -0.17 0.46 -0.13 -0.55 8.53 8.14 1up8B1 ASN 84 HA -0.08 0.07 0.45 -0.75 4.76 4.44 1up8B1 ASN 84 HB2 -0.10 0.07 0.11 -0.04 2.88 2.92 1up8B1 ASN 84 HB3 -0.06 -0.07 0.07 -0.04 2.79 2.69 1up8B1 ASN 84 HD21 -0.11 0.01 0.02 -0.04 7.03 6.91 1up8B1 ASN 84 HD22 -0.10 -0.05 -0.02 -0.04 7.74 7.52 1up8B1 SER 85 H -0.10 0.21 -0.45 -0.55 8.46 7.58 1up8B1 SER 85 HA -0.05 0.15 0.82 -0.75 4.49 4.66 1up8B1 SER 85 HB2 -0.04 -0.02 0.05 -0.04 3.95 3.90 1up8B1 SER 85 HB3 -0.07 0.23 0.15 -0.04 3.93 4.20 1up8B1 GLY 86 H -0.09 0.64 0.02 -0.55 8.43 8.46 1up8B1 GLY 86 HA2 -0.08 0.00 0.30 -0.51 4.01 3.72 1up8B1 GLY 86 HA3 -0.06 0.10 0.47 -0.51 4.01 4.00 1up8B1 ASP 87 H -0.04 0.08 -0.54 -0.55 8.40 7.37 1up8B1 ASP 87 HA -0.01 0.07 0.45 -0.75 4.63 4.38 1up8B1 ASP 87 HB2 -0.01 0.15 0.05 -0.04 2.71 2.85 1up8B1 ASP 87 HB3 -0.02 -0.02 0.09 -0.04 2.70 2.71 1up8B1 GLU 88 H 0.00 0.17 0.22 -0.55 8.60 8.43 1up8B1 GLU 88 HA 0.02 0.12 0.23 -0.75 4.29 3.90 1up8B1 GLU 88 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 1up8B1 GLU 88 HB3 0.02 0.04 0.05 -0.04 1.99 2.06 1up8B1 GLU 88 HG2 0.01 0.02 0.06 -0.04 2.34 2.38 1up8B1 GLU 88 HG3 0.01 0.10 0.09 -0.04 2.34 2.49 1up8B1 LYS 89 H 0.01 0.06 -0.12 -0.55 8.42 7.82 1up8B1 LYS 89 HA 0.02 0.14 0.50 -0.75 4.32 4.23 1up8B1 LYS 89 HB2 0.01 0.01 0.06 -0.04 1.87 1.91 1up8B1 LYS 89 HB3 0.01 -0.04 0.03 -0.04 1.79 1.74 1up8B1 LYS 89 HG2 0.01 0.00 -0.06 -0.04 1.46 1.38 1up8B1 LYS 89 HG3 0.01 0.04 -0.27 -0.04 1.46 1.20 1up8B1 LYS 89 HD2 0.02 -0.01 0.06 -0.04 1.69 1.72 1up8B1 LYS 89 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1up8B1 LYS 89 HE2 0.02 0.00 -0.06 -0.04 2.99 2.92 1up8B1 LYS 89 HE3 0.02 0.05 -0.04 -0.04 2.99 2.98 1up8B1 GLU 90 H 0.01 0.04 -0.24 -0.55 8.60 7.87 1up8B1 GLU 90 HA 0.01 0.08 0.49 -0.75 4.29 4.12 1up8B1 GLU 90 HB2 -0.01 -0.10 0.07 -0.04 2.09 2.01 1up8B1 GLU 90 HB3 -0.01 0.12 0.01 -0.04 1.99 2.07 1up8B1 GLU 90 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.30 1up8B1 GLU 90 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.29 1up8B1 ILE 91 H 0.02 0.39 -0.27 -0.55 8.25 7.84 1up8B1 ILE 91 HA 0.07 0.05 0.40 -0.75 4.18 3.95 1up8B1 ILE 91 HB 0.06 0.09 0.07 -0.04 1.89 2.07 1up8B1 ILE 91 HG12 0.00 -0.02 -0.11 -0.04 1.49 1.32 1up8B1 ILE 91 HG13 -0.01 0.02 -0.13 -0.04 1.21 1.05 1up8B1 ILE 91 HG23 0.18 -0.01 -0.12 -0.04 0.93 0.93 1up8B1 ILE 91 HD13 -0.01 -0.03 -0.22 -0.04 0.88 0.58 1up8B1 ALA 92 H 0.06 0.34 -0.15 -0.55 8.40 8.10 1up8B1 ALA 92 HA 0.09 0.07 0.44 -0.75 4.34 4.18 1up8B1 ALA 92 HB3 0.04 -0.02 0.12 -0.04 1.41 1.51 1up8B1 ASP 93 H 0.06 0.23 -0.55 -0.55 8.40 7.60 1up8B1 ASP 93 HA 0.05 0.08 0.58 -0.75 4.63 4.58 1up8B1 ASP 93 HB2 0.03 0.11 0.08 -0.04 2.71 2.90 1up8B1 ASP 93 HB3 0.03 -0.09 0.06 -0.04 2.70 2.67 1up8B1 LEU 94 H 0.12 0.29 -0.35 -0.55 8.37 7.89 1up8B1 LEU 94 HA 0.10 -0.03 0.45 -0.75 4.35 4.11 1up8B1 LEU 94 HB2 0.37 0.07 -0.03 -0.04 1.64 2.01 1up8B1 LEU 94 HB3 0.23 -0.02 0.04 -0.04 1.64 1.85 1up8B1 LEU 94 HG 0.10 0.13 0.11 -0.04 1.64 1.94 1up8B1 LEU 94 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 1up8B1 LEU 94 HD23 0.03 0.01 -0.17 -0.04 0.89 0.71 1up8B1 THR 95 H 0.13 0.06 0.15 -0.55 8.28 8.08 1up8B1 THR 95 HA 0.08 0.16 0.78 -0.75 4.39 4.66 1up8B1 THR 95 HB 0.09 -0.09 0.21 -0.04 4.32 4.50 1up8B1 THR 95 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 1up8B1 LEU 96 H 0.06 0.25 0.09 -0.55 8.37 8.22 1up8B1 LEU 96 HA 0.06 0.24 0.91 -0.75 4.35 4.80 1up8B1 LEU 96 HB2 -0.07 -0.04 -0.18 -0.04 1.64 1.31 1up8B1 LEU 96 HB3 -0.04 -0.02 0.05 -0.04 1.64 1.59 1up8B1 LEU 96 HG -0.16 0.04 -0.22 -0.04 1.64 1.25 1up8B1 LEU 96 HD13 -0.76 0.06 0.06 -0.04 0.93 0.25 1up8B1 LEU 96 HD23 -0.29 -0.01 -0.21 -0.04 0.89 0.34 1up8B1 GLY 97 H 0.04 0.60 0.20 -0.55 8.43 8.73 1up8B1 GLY 97 HA2 0.09 0.29 0.40 -0.51 4.01 4.28 1up8B1 GLY 97 HA3 -0.02 0.07 0.56 -0.51 4.01 4.10 1up8B1 PRO 98 HA -0.05 0.02 0.54 -0.51 4.44 4.43 1up8B1 PRO 98 HB2 -0.19 0.07 0.14 -0.04 2.28 2.26 1up8B1 PRO 98 HB3 -0.06 -0.06 0.12 -0.04 2.02 1.99 1up8B1 PRO 98 HG2 -0.75 0.01 -0.09 -0.04 2.03 1.16 1up8B1 PRO 98 HG3 -0.78 -0.04 -0.05 -0.04 2.03 1.12 1up8B1 PRO 98 HD2 -0.41 0.11 0.17 -0.04 3.68 3.51 1up8B1 PRO 98 HD3 -0.02 0.25 0.21 -0.04 3.65 4.05 1up8B1 ALA 99 H -0.08 0.02 0.14 -0.55 8.40 7.93 1up8B1 ALA 99 HA -0.08 0.05 0.48 -0.75 4.34 4.04 1up8B1 ALA 99 HB3 -0.06 0.00 0.08 -0.04 1.41 1.39 1up8B1 ARG 100 H -0.09 0.12 0.14 -0.55 8.46 8.08 1up8B1 ARG 100 HA -0.17 0.21 0.76 -0.75 4.34 4.39 1up8B1 ARG 100 HB2 -0.08 -0.07 -0.06 -0.04 1.90 1.66 1up8B1 ARG 100 HB3 -0.09 0.03 -0.34 -0.04 1.80 1.37 1up8B1 ARG 100 HG2 -0.16 -0.02 -0.43 -0.04 1.67 1.02 1up8B1 ARG 100 HG3 -0.14 0.11 -0.29 -0.04 1.67 1.31 1up8B1 ARG 100 HD2 -0.06 -0.07 -0.06 -0.04 3.22 2.98 1up8B1 ARG 100 HD3 -0.07 0.11 -0.08 -0.04 3.22 3.14 1up8B1 ASP 101 H -0.10 0.67 0.12 -0.55 8.40 8.54 1up8B1 ASP 101 HA -0.05 0.14 0.65 -0.75 4.63 4.61 1up8B1 ASP 101 HB2 -0.07 0.13 0.09 -0.04 2.71 2.82 1up8B1 ASP 101 HB3 -0.06 -0.14 0.18 -0.04 2.70 2.63 1up8B1 PRO 102 HA -0.03 0.14 0.26 -0.51 4.44 4.30 1up8B1 PRO 102 HB2 -0.02 -0.00 0.03 -0.04 2.28 2.25 1up8B1 PRO 102 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 1up8B1 PRO 102 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 1up8B1 PRO 102 HG3 -0.03 0.11 0.10 -0.04 2.03 2.18 1up8B1 PRO 102 HD2 -0.03 0.02 0.20 -0.04 3.68 3.84 1up8B1 PRO 102 HD3 -0.03 0.22 0.33 -0.04 3.65 4.12 1up8B1 GLU 103 H -0.02 0.03 -0.17 -0.55 8.60 7.90 1up8B1 GLU 103 HA -0.01 0.21 0.57 -0.75 4.29 4.30 1up8B1 GLU 103 HB2 -0.01 0.04 0.01 -0.04 2.09 2.09 1up8B1 GLU 103 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 1up8B1 GLU 103 HG2 -0.02 -0.13 0.06 -0.04 2.34 2.21 1up8B1 GLU 103 HG3 -0.01 0.05 -0.04 -0.04 2.34 2.30 1up8B1 THR 104 H -0.02 -0.02 -0.05 -0.55 8.28 7.64 1up8B1 THR 104 HA -0.02 0.19 0.75 -0.75 4.39 4.55 1up8B1 THR 104 HB -0.02 0.08 0.08 -0.04 4.32 4.42 1up8B1 THR 104 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 1up8B1 GLY 105 H -0.03 0.30 -0.14 -0.55 8.43 8.01 1up8B1 GLY 105 HA2 -0.04 0.08 0.23 -0.51 4.01 3.76 1up8B1 GLY 105 HA3 -0.03 0.08 0.52 -0.51 4.01 4.08 1up8B1 LEU 106 H -0.06 -0.08 -0.11 -0.55 8.37 7.58 1up8B1 LEU 106 HA -0.07 0.25 0.69 -0.75 4.35 4.47 1up8B1 LEU 106 HB2 -0.05 -0.17 -0.01 -0.04 1.64 1.37 1up8B1 LEU 106 HB3 -0.05 0.21 -0.05 -0.04 1.64 1.72 1up8B1 LEU 106 HG -0.02 0.00 -0.21 -0.04 1.64 1.37 1up8B1 LEU 106 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1up8B1 LEU 106 HD23 0.00 0.04 -0.08 -0.04 0.89 0.82 1up8B1 PRO 107 HA -0.40 0.17 0.35 -0.51 4.44 4.05 1up8B1 PRO 107 HB2 -1.54 -0.04 -0.12 -0.04 2.28 0.54 1up8B1 PRO 107 HB3 -1.02 0.08 -0.02 -0.04 2.02 1.01 1up8B1 PRO 107 HG2 0.03 0.03 0.04 -0.04 2.03 2.08 1up8B1 PRO 107 HG3 -0.19 0.06 0.07 -0.04 2.03 1.93 1up8B1 PRO 107 HD2 -0.04 0.25 0.19 -0.04 3.68 4.04 1up8B1 PRO 107 HD3 -0.08 0.13 0.27 -0.04 3.65 3.92 1up8B1 ILE 108 H -0.41 0.68 0.22 -0.55 8.25 8.19 1up8B1 ILE 108 HA -0.23 0.07 0.75 -0.75 4.18 4.02 1up8B1 ILE 108 HB -0.16 0.03 0.10 -0.04 1.89 1.82 1up8B1 ILE 108 HG12 -0.09 -0.04 -0.06 -0.04 1.49 1.27 1up8B1 ILE 108 HG13 -0.16 0.04 -0.14 -0.04 1.21 0.92 1up8B1 ILE 108 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 1up8B1 ILE 108 HD13 -0.08 -0.02 -0.31 -0.04 0.88 0.43 1up8B1 TRP 109 H -0.02 0.14 0.02 -0.55 7.97 7.55 1up8B1 TRP 109 HA 0.01 0.18 0.56 -0.75 4.62 4.61 1up8B1 TRP 109 HB2 -0.00 -0.01 -0.05 -0.04 3.23 3.12 1up8B1 TRP 109 HB3 0.02 -0.19 0.07 -0.04 3.23 3.09 1up8B1 TRP 109 HD1 -0.05 -0.02 -0.33 -0.04 7.22 6.77 1up8B1 TRP 109 HE1 -0.09 0.48 -0.06 -0.04 10.20 10.49 1up8B1 TRP 109 HE3 0.01 -0.12 0.01 -0.04 7.59 7.45 1up8B1 TRP 109 HZ2 -0.08 0.08 -0.44 -0.04 7.44 6.95 1up8B1 TRP 109 HZ3 0.01 0.08 -0.06 -0.04 7.13 7.11 1up8B1 TRP 109 HH2 -0.04 0.13 -0.32 -0.04 7.19 6.91 1up8B1 ARG 110 H 0.33 0.13 0.12 -0.55 8.46 8.48 1up8B1 ARG 110 HA 0.12 0.21 0.70 -0.75 4.34 4.61 1up8B1 ARG 110 HB2 0.15 0.04 0.11 -0.04 1.90 2.16 1up8B1 ARG 110 HB3 0.11 -0.05 0.02 -0.04 1.80 1.83 1up8B1 ARG 110 HG2 0.10 0.02 -0.01 -0.04 1.67 1.74 1up8B1 ARG 110 HG3 0.14 0.04 -0.02 -0.04 1.67 1.80 1up8B1 ARG 110 HD2 0.13 0.02 -0.05 -0.04 3.22 3.29 1up8B1 ARG 110 HD3 0.11 -0.06 -0.02 -0.04 3.22 3.20 1up8B1 SER 111 H 0.18 0.07 -0.06 -0.55 8.46 8.10 1up8B1 SER 111 HA 0.08 0.19 0.64 -0.75 4.49 4.65 1up8B1 SER 111 HB2 0.07 0.01 0.03 -0.04 3.95 4.01 1up8B1 SER 111 HB3 0.08 -0.01 -0.30 -0.04 3.93 3.66 1up8B1 ASP 112 H 0.06 0.22 0.14 -0.55 8.40 8.27 1up8B1 ASP 112 HA 0.07 0.12 0.48 -0.75 4.63 4.54 1up8B1 ASP 112 HB2 0.05 -0.03 0.08 -0.04 2.71 2.77 1up8B1 ASP 112 HB3 0.05 0.07 -0.00 -0.04 2.70 2.77 1up8B1 LEU 113 H 0.06 -0.00 -0.25 -0.55 8.37 7.63 1up8B1 LEU 113 HA 0.05 0.18 0.40 -0.75 4.35 4.22 1up8B1 LEU 113 HB2 0.08 0.08 0.06 -0.04 1.64 1.81 1up8B1 LEU 113 HB3 0.10 -0.14 0.07 -0.04 1.64 1.62 1up8B1 LEU 113 HG 0.14 0.02 -0.25 -0.04 1.64 1.51 1up8B1 LEU 113 HD13 0.10 0.03 0.00 -0.04 0.93 1.02 1up8B1 LEU 113 HD23 0.08 0.01 -0.01 -0.04 0.89 0.92 1up8B1 ALA 114 H 0.05 -0.02 -0.17 -0.55 8.40 7.71 1up8B1 ALA 114 HA -0.42 0.11 0.32 -0.75 4.34 3.60 1up8B1 ALA 114 HB3 -0.52 0.01 0.03 -0.04 1.41 0.89 1up8B1 ASN 115 H 0.13 0.36 -0.23 -0.55 8.53 8.24 1up8B1 ASN 115 HA 0.26 0.09 0.43 -0.75 4.76 4.78 1up8B1 ASN 115 HB2 0.10 0.02 0.04 -0.04 2.88 3.00 1up8B1 ASN 115 HB3 0.09 0.01 -0.02 -0.04 2.79 2.83 1up8B1 ASN 115 HD21 0.14 0.37 -0.18 -0.04 7.03 7.32 1up8B1 ASN 115 HD22 0.11 -0.05 -0.27 -0.04 7.74 7.49 1up8B1 SER 116 H 0.04 0.58 -0.10 -0.55 8.46 8.44 1up8B1 SER 116 HA 0.03 0.03 0.54 -0.75 4.49 4.33 1up8B1 SER 116 HB2 0.03 -0.05 0.07 -0.04 3.95 3.96 1up8B1 SER 116 HB3 0.04 -0.04 0.13 -0.04 3.93 4.01 1up8B1 LEU 117 H -0.05 0.38 -0.27 -0.55 8.37 7.88 1up8B1 LEU 117 HA -0.03 0.06 0.48 -0.75 4.35 4.11 1up8B1 LEU 117 HB2 -0.28 0.04 0.06 -0.04 1.64 1.42 1up8B1 LEU 117 HB3 -0.20 -0.02 0.02 -0.04 1.64 1.41 1up8B1 LEU 117 HG -0.09 0.06 0.01 -0.04 1.64 1.58 1up8B1 LEU 117 HD13 -0.52 -0.04 -0.10 -0.04 0.93 0.23 1up8B1 LEU 117 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.85 1up8B1 GLU 118 H 0.02 0.22 -0.54 -0.55 8.60 7.76 1up8B1 GLU 118 HA 0.10 0.02 0.31 -0.75 4.29 3.96 1up8B1 GLU 118 HB2 0.01 0.12 -0.02 -0.04 2.09 2.15 1up8B1 GLU 118 HB3 0.02 -0.07 0.18 -0.04 1.99 2.09 1up8B1 GLU 118 HG2 0.03 -0.05 0.04 -0.04 2.34 2.31 1up8B1 GLU 118 HG3 0.02 0.15 -0.10 -0.04 2.34 2.37 1up8B1 LEU 119 H -0.00 0.22 -0.09 -0.55 8.37 7.95 1up8B1 LEU 119 HA -0.08 0.08 0.40 -0.75 4.35 3.99 1up8B1 LEU 119 HB2 -0.47 -0.11 0.01 -0.04 1.64 1.03 1up8B1 LEU 119 HB3 -0.35 0.01 0.02 -0.04 1.64 1.29 1up8B1 LEU 119 HG -0.51 0.06 -0.02 -0.04 1.64 1.13 1up8B1 LEU 119 HD13 -1.53 -0.06 -0.24 -0.04 0.93 -0.94 1up8B1 LEU 119 HD23 -0.39 0.08 -0.11 -0.04 0.89 0.44 1up8B1 GLU 120 H -0.00 0.10 0.21 -0.55 8.60 8.36 1up8B1 GLU 120 HA 0.15 0.20 0.84 -0.75 4.29 4.73 1up8B1 GLU 120 HB2 -0.00 -0.03 0.18 -0.04 2.09 2.20 1up8B1 GLU 120 HB3 -0.00 0.09 0.19 -0.04 1.99 2.23 1up8B1 GLU 120 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 1up8B1 GLU 120 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.34 1up8B1 VAL 121 H 0.04 0.10 0.15 -0.55 8.24 7.98 1up8B1 VAL 121 HA 0.09 0.32 0.66 -0.75 4.13 4.44 1up8B1 VAL 121 HB -0.09 0.09 0.01 -0.04 2.12 2.10 1up8B1 VAL 121 HG13 0.09 0.03 -0.05 -0.04 0.97 1.01 1up8B1 VAL 121 HG23 -0.07 -0.02 -0.07 -0.04 0.95 0.75 1up8B1 ARG 122 H -0.28 0.49 0.27 -0.55 8.46 8.38 1up8B1 ARG 122 HA -0.25 0.12 0.75 -0.75 4.34 4.21 1up8B1 ARG 122 HB2 -0.38 -0.03 0.07 -0.04 1.90 1.52 1up8B1 ARG 122 HB3 -0.23 -0.02 0.05 -0.04 1.80 1.55 1up8B1 ARG 122 HG2 -0.37 0.18 -0.04 -0.04 1.67 1.40 1up8B1 ARG 122 HG3 -1.41 0.00 -0.16 -0.04 1.67 0.06 1up8B1 ARG 122 HD2 -0.11 -0.11 -0.05 -0.04 3.22 2.90 1up8B1 ARG 122 HD3 -0.04 0.07 -0.09 -0.04 3.22 3.12 1up8B1 GLY 123 H -0.31 0.09 0.10 -0.55 8.43 7.77 1up8B1 GLY 123 HA2 -0.70 0.23 0.73 -0.51 4.01 3.76 1up8B1 GLY 123 HA3 -0.23 0.02 0.24 -0.51 4.01 3.53 1up8B1 TRP 124 H 0.04 0.12 0.12 -0.55 7.97 7.70 1up8B1 TRP 124 HA 0.63 0.23 0.51 -0.75 4.62 5.23 1up8B1 TRP 124 HB2 0.28 -0.08 0.09 -0.04 3.23 3.47 1up8B1 TRP 124 HB3 0.47 0.02 0.03 -0.04 3.23 3.70 1up8B1 TRP 124 HD1 0.71 0.04 -0.09 -0.04 7.22 7.83 1up8B1 TRP 124 HE1 -0.09 0.37 0.01 -0.04 10.20 10.45 1up8B1 TRP 124 HE3 0.20 -0.08 0.03 -0.04 7.59 7.70 1up8B1 TRP 124 HZ2 -0.24 -0.01 -0.13 -0.04 7.44 7.03 1up8B1 TRP 124 HZ3 0.09 0.05 -0.09 -0.04 7.13 7.14 1up8B1 TRP 124 HH2 -0.02 0.18 -0.14 -0.04 7.19 7.17 1up8B1 GLU 125 H 0.65 0.51 0.21 -0.55 8.60 9.41 1up8B1 GLU 125 HA 0.21 0.09 0.72 -0.75 4.29 4.56 1up8B1 GLU 125 HB2 0.46 0.01 0.11 -0.04 2.09 2.63 1up8B1 GLU 125 HB3 0.21 -0.03 0.02 -0.04 1.99 2.15 1up8B1 GLU 125 HG2 0.18 0.01 -0.02 -0.04 2.34 2.47 1up8B1 GLU 125 HG3 0.33 0.15 0.04 -0.04 2.34 2.82 1up8B1 ASN 126 H 0.11 0.25 0.13 -0.55 8.53 8.47 1up8B1 ASN 126 HA -0.01 0.01 0.35 -0.75 4.76 4.36 1up8B1 ASN 126 HB2 0.04 0.17 -0.00 -0.04 2.88 3.04 1up8B1 ASN 126 HB3 -0.01 -0.10 0.20 -0.04 2.79 2.83 1up8B1 ASN 126 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 1up8B1 ASN 126 HD22 0.00 -0.02 0.06 -0.04 7.74 7.74 1up8B1 SER 127 H -0.13 0.15 -0.15 -0.55 8.46 7.78 1up8B1 SER 127 HA -2.16 0.16 0.42 -0.75 4.49 2.16 1up8B1 SER 127 HB2 -0.79 0.06 0.06 -0.04 3.95 3.24 1up8B1 SER 127 HB3 -0.49 0.02 -0.01 -0.04 3.93 3.40 1up8B1 SER 128 H -0.20 -0.04 -0.40 -0.55 8.46 7.28 1up8B1 SER 128 HA -0.18 0.33 0.89 -0.75 4.49 4.78 1up8B1 SER 128 HB2 -0.10 -0.05 0.07 -0.04 3.95 3.82 1up8B1 SER 128 HB3 -0.10 0.01 0.16 -0.04 3.93 3.96 1up8B1 ALA 129 H -0.10 0.44 -0.11 -0.55 8.40 8.09 1up8B1 ALA 129 HA -0.05 0.04 0.49 -0.75 4.34 4.06 1up8B1 ALA 129 HB3 -0.01 0.01 0.11 -0.04 1.41 1.49 1up8B1 GLY 130 H 0.00 0.12 -0.49 -0.55 8.43 7.51 1up8B1 GLY 130 HA2 0.03 0.21 0.53 -0.51 4.01 4.27 1up8B1 GLY 130 HA3 0.15 -0.01 0.16 -0.51 4.01 3.80 1up8B1 LEU 131 H -0.08 0.50 -0.33 -0.55 8.37 7.91 1up8B1 LEU 131 HA -0.22 0.14 0.79 -0.75 4.35 4.31 1up8B1 LEU 131 HB2 -0.12 0.02 -0.00 -0.04 1.64 1.49 1up8B1 LEU 131 HB3 -0.16 -0.05 0.07 -0.04 1.64 1.46 1up8B1 LEU 131 HG -0.07 -0.03 -0.02 -0.04 1.64 1.48 1up8B1 LEU 131 HD13 -0.08 -0.01 -0.25 -0.04 0.93 0.55 1up8B1 LEU 131 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.72 1up8B1 THR 132 H -0.13 0.27 -0.22 -0.55 8.28 7.65 1up8B1 THR 132 HA -0.17 -0.04 0.44 -0.75 4.39 3.87 1up8B1 THR 132 HB -0.06 0.10 0.17 -0.04 4.32 4.48 1up8B1 THR 132 HG23 -0.01 0.04 0.04 -0.04 1.22 1.26 1up8B1 PHE 133 H 0.02 0.02 0.18 -0.55 8.34 8.01 1up8B1 PHE 133 HA -0.04 0.11 0.63 -0.75 4.62 4.56 1up8B1 PHE 133 HB2 -0.02 -0.05 0.05 -0.04 3.15 3.08 1up8B1 PHE 133 HB3 -0.03 -0.02 0.14 -0.04 3.06 3.11 1up8B1 PHE 133 HD2 -0.04 -0.04 0.05 -0.04 7.28 7.21 1up8B1 PHE 133 HE2 -0.04 -0.02 0.00 -0.04 7.38 7.29 1up8B1 PHE 133 HZ -0.03 -0.01 0.01 -0.04 7.32 7.24 1up8B1 ASP 134 H 0.15 0.29 0.16 -0.55 8.40 8.45 1up8B1 ASP 134 HA 0.05 0.08 0.54 -0.75 4.63 4.55 1up8B1 ASP 134 HB2 0.02 0.08 -0.22 -0.04 2.71 2.54 1up8B1 ASP 134 HB3 0.02 0.16 -0.07 -0.04 2.70 2.77 1up8B1 LEU 135 H 0.02 0.13 0.11 -0.55 8.37 8.08 1up8B1 LEU 135 HA -0.01 0.12 0.42 -0.75 4.35 4.13 1up8B1 LEU 135 HB2 -0.00 -0.00 0.06 -0.04 1.64 1.66 1up8B1 LEU 135 HB3 -0.01 0.02 0.13 -0.04 1.64 1.74 1up8B1 LEU 135 HG 0.01 -0.04 0.04 -0.04 1.64 1.61 1up8B1 LEU 135 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 1up8B1 LEU 135 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.78 1up8B1 GLU 136 H 0.01 0.11 -0.33 -0.55 8.60 7.84 1up8B1 GLU 136 HA -0.01 0.18 0.67 -0.75 4.29 4.38 1up8B1 GLU 136 HB2 -0.00 0.00 0.04 -0.04 2.09 2.09 1up8B1 GLU 136 HB3 -0.01 0.01 -0.30 -0.04 1.99 1.65 1up8B1 GLU 136 HG2 0.00 -0.10 -0.07 -0.04 2.34 2.13 1up8B1 GLU 136 HG3 -0.00 0.05 -0.32 -0.04 2.34 2.03 1up8B1 GLY 137 H -0.01 0.10 0.04 -0.55 8.43 8.02 1up8B1 GLY 137 HA2 -0.01 -0.01 0.13 -0.51 4.01 3.61 1up8B1 GLY 137 HA3 -0.01 0.14 0.58 -0.51 4.01 4.21 1up8B1 PRO 138 HA -0.01 0.05 0.50 -0.51 4.44 4.46 1up8B1 PRO 138 HB2 -0.02 0.05 -0.09 -0.04 2.28 2.18 1up8B1 PRO 138 HB3 -0.02 0.08 0.04 -0.04 2.02 2.08 1up8B1 PRO 138 HG2 -0.02 0.04 0.00 -0.04 2.03 2.01 1up8B1 PRO 138 HG3 -0.01 0.04 0.08 -0.04 2.03 2.09 1up8B1 PRO 138 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 1up8B1 PRO 138 HD3 -0.01 -0.01 0.17 -0.04 3.65 3.75 1up8B1 ASP 139 H -0.01 0.12 0.14 -0.55 8.40 8.10 1up8B1 ASP 139 HA -0.00 0.10 0.49 -0.75 4.63 4.46 1up8B1 ASP 139 HB2 0.04 0.07 0.12 -0.04 2.71 2.90 1up8B1 ASP 139 HB3 -0.02 -0.00 0.09 -0.04 2.70 2.73 1up8B1 ALA 140 H -0.08 0.22 0.12 -0.55 8.40 8.11 1up8B1 ALA 140 HA -0.06 0.03 0.26 -0.75 4.34 3.82 1up8B1 ALA 140 HB3 -0.12 0.05 -0.07 -0.04 1.41 1.23 1up8B1 GLN 141 H -0.25 0.01 -0.39 -0.55 8.47 7.29 1up8B1 GLN 141 HA -0.74 0.22 0.70 -0.75 4.36 3.78 1up8B1 GLN 141 HB2 -0.33 -0.05 -0.02 -0.04 2.15 1.70 1up8B1 GLN 141 HB3 -0.56 0.01 0.09 -0.04 2.02 1.52 1up8B1 GLN 141 HG2 -2.05 0.02 -0.06 -0.04 2.40 0.27 1up8B1 GLN 141 HG3 -0.58 -0.00 -0.03 -0.04 2.39 1.74 1up8B1 GLN 141 HE21 -0.13 -0.06 0.01 -0.04 6.97 6.74 1up8B1 GLN 141 HE22 -0.27 0.46 0.14 -0.04 7.69 7.98 1up8B1 SER 142 H -0.10 0.43 -0.28 -0.55 8.46 7.97 1up8B1 SER 142 HA -0.05 0.06 0.48 -0.75 4.49 4.22 1up8B1 SER 142 HB2 -0.02 0.13 0.15 -0.04 3.95 4.17 1up8B1 SER 142 HB3 -0.04 -0.12 0.08 -0.04 3.93 3.81 1up8B1 ILE 143 H -0.03 0.18 -0.32 -0.55 8.25 7.54 1up8B1 ILE 143 HA 0.01 0.15 0.77 -0.75 4.18 4.35 1up8B1 ILE 143 HB 0.01 -0.05 0.01 -0.04 1.89 1.83 1up8B1 ILE 143 HG12 -0.02 0.03 -0.10 -0.04 1.49 1.35 1up8B1 ILE 143 HG13 0.01 0.07 -0.12 -0.04 1.21 1.12 1up8B1 ILE 143 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 1up8B1 ILE 143 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.72 1up8B1 ALA 144 H 0.04 0.17 0.13 -0.55 8.40 8.19 1up8B1 ALA 144 HA 0.09 0.16 0.89 -0.75 4.34 4.73 1up8B1 ALA 144 HB3 0.05 0.04 -0.19 -0.04 1.41 1.27 1up8B1 MET 145 H 0.16 0.17 0.15 -0.55 8.47 8.40 1up8B1 MET 145 HA 0.06 0.16 0.76 -0.75 4.52 4.74 1up8B1 MET 145 HB2 0.05 -0.02 0.04 -0.04 2.15 2.18 1up8B1 MET 145 HB3 -0.09 0.05 0.00 -0.04 2.03 1.95 1up8B1 MET 145 HG2 -0.12 0.08 -0.05 -0.04 2.63 2.51 1up8B1 MET 145 HG3 -0.04 -0.01 -0.20 -0.04 2.56 2.27 1up8B1 MET 145 HE3 -0.95 -0.00 -0.10 -0.04 2.10 1.01 1up8B1 PRO 146 HA 0.22 0.13 0.52 -0.51 4.44 4.80 1up8B1 PRO 146 HB2 0.13 0.08 0.00 -0.04 2.28 2.45 1up8B1 PRO 146 HB3 0.15 -0.02 0.08 -0.04 2.02 2.18 1up8B1 PRO 146 HG2 0.19 0.03 -0.05 -0.04 2.03 2.16 1up8B1 PRO 146 HG3 0.14 -0.01 0.03 -0.04 2.03 2.15 1up8B1 PRO 146 HD2 0.12 0.04 0.17 -0.04 3.68 3.97 1up8B1 PRO 146 HD3 0.10 0.18 0.14 -0.04 3.65 4.03 1up8B1 PRO 147 HA 0.14 0.01 0.49 -0.51 4.44 4.57 1up8B1 PRO 147 HB2 0.03 -0.03 -0.08 -0.04 2.28 2.15 1up8B1 PRO 147 HB3 0.07 -0.08 -0.23 -0.04 2.02 1.74 1up8B1 PRO 147 HG2 0.09 -0.03 -0.02 -0.04 2.03 2.03 1up8B1 PRO 147 HG3 0.20 0.15 -0.20 -0.04 2.03 2.14 1up8B1 PRO 147 HD2 0.14 -0.01 0.17 -0.04 3.68 3.94 1up8B1 PRO 147 HD3 0.26 0.13 0.22 -0.04 3.65 4.21 1up8B1 ALA 148 H -0.32 0.01 0.18 -0.55 8.40 7.73 1up8B1 ALA 148 HA -0.59 0.11 0.47 -0.75 4.34 3.57 1up8B1 ALA 148 HB3 -0.74 -0.01 0.08 -0.04 1.41 0.71 1up8B1 PRO 149 HA -0.16 0.03 0.45 -0.51 4.44 4.25 1up8B1 PRO 149 HB2 -0.29 0.02 -0.03 -0.04 2.28 1.94 1up8B1 PRO 149 HB3 -0.30 -0.08 0.07 -0.04 2.02 1.67 1up8B1 PRO 149 HG2 -0.23 -0.04 0.02 -0.04 2.03 1.73 1up8B1 PRO 149 HG3 -0.21 0.09 0.05 -0.04 2.03 1.92 1up8B1 PRO 149 HD2 -0.32 0.06 0.14 -0.04 3.68 3.52 1up8B1 PRO 149 HD3 -0.23 0.20 0.16 -0.04 3.65 3.74 1up8B1 VAL 150 H -0.11 0.07 0.20 -0.55 8.24 7.85 1up8B1 VAL 150 HA -0.05 0.22 0.83 -0.75 4.13 4.38 1up8B1 VAL 150 HB 0.04 -0.08 0.16 -0.04 2.12 2.20 1up8B1 VAL 150 HG13 -0.04 0.05 0.03 -0.04 0.97 0.97 1up8B1 VAL 150 HG23 -0.02 -0.02 0.01 -0.04 0.95 0.87 1up8B1 LEU 151 H 0.07 0.18 0.16 -0.55 8.37 8.23 1up8B1 LEU 151 HA -0.05 0.09 0.35 -0.75 4.35 3.99 1up8B1 LEU 151 HB2 0.01 -0.04 0.08 -0.04 1.64 1.65 1up8B1 LEU 151 HB3 -0.06 0.11 -0.06 -0.04 1.64 1.58 1up8B1 LEU 151 HG 0.04 -0.01 0.06 -0.04 1.64 1.68 1up8B1 LEU 151 HD13 -0.13 0.01 -0.09 -0.04 0.93 0.68 1up8B1 LEU 151 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 1up8B1 THR 152 H 0.03 0.01 -0.18 -0.55 8.28 7.59 1up8B1 THR 152 HA -0.01 0.21 0.72 -0.75 4.39 4.55 1up8B1 THR 152 HB 0.01 0.03 0.15 -0.04 4.32 4.47 1up8B1 THR 152 HG23 0.03 0.00 0.05 -0.04 1.22 1.26 1up8B1 SER 153 H -0.06 0.29 -0.46 -0.55 8.46 7.69 1up8B1 SER 153 HA -0.03 0.26 0.47 -0.75 4.49 4.44 1up8B1 SER 153 HB2 -0.11 -0.00 0.13 -0.04 3.95 3.93 1up8B1 SER 153 HB3 -0.08 -0.01 0.09 -0.04 3.93 3.89 1up8B1 PRO 154 HA -0.01 0.09 0.56 -0.51 4.44 4.56 1up8B1 PRO 154 HB2 0.21 0.06 0.04 -0.04 2.28 2.54 1up8B1 PRO 154 HB3 0.13 -0.02 0.07 -0.04 2.02 2.16 1up8B1 PRO 154 HG2 0.08 0.11 0.07 -0.04 2.03 2.26 1up8B1 PRO 154 HG3 0.04 0.09 0.10 -0.04 2.03 2.21 1up8B1 PRO 154 HD2 0.02 0.08 0.23 -0.04 3.68 3.97 1up8B1 PRO 154 HD3 0.01 0.26 0.25 -0.04 3.65 4.13 1up8B1 GLU 155 H -0.32 0.13 -0.16 -0.55 8.60 7.71 1up8B1 GLU 155 HA -1.66 0.13 0.40 -0.75 4.29 2.40 1up8B1 GLU 155 HB2 -1.68 0.08 0.10 -0.04 2.09 0.55 1up8B1 GLU 155 HB3 -0.65 -0.06 0.09 -0.04 1.99 1.32 1up8B1 GLU 155 HG2 -0.68 -0.06 -0.16 -0.04 2.34 1.40 1up8B1 GLU 155 HG3 -1.85 0.05 0.05 -0.04 2.34 0.55 1up8B1 LEU 156 H -0.29 0.10 -0.21 -0.55 8.37 7.42 1up8B1 LEU 156 HA -0.22 -0.01 0.47 -0.75 4.35 3.84 1up8B1 LEU 156 HB2 -0.21 0.03 -0.00 -0.04 1.64 1.42 1up8B1 LEU 156 HB3 -0.13 0.12 0.09 -0.04 1.64 1.68 1up8B1 LEU 156 HG -0.15 -0.00 -0.20 -0.04 1.64 1.24 1up8B1 LEU 156 HD13 -0.03 0.05 -0.15 -0.04 0.93 0.77 1up8B1 LEU 156 HD23 -0.21 -0.04 -0.01 -0.04 0.89 0.60 1up8B1 VAL 157 H -0.10 0.52 -0.09 -0.55 8.24 8.02 1up8B1 VAL 157 HA 0.00 0.01 0.40 -0.75 4.13 3.79 1up8B1 VAL 157 HB -0.01 0.04 0.11 -0.04 2.12 2.21 1up8B1 VAL 157 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 1up8B1 VAL 157 HG23 -0.02 0.05 -0.09 -0.04 0.95 0.84 1up8B1 ALA 158 H -0.11 0.47 -0.25 -0.55 8.40 7.97 1up8B1 ALA 158 HA 0.15 0.05 0.45 -0.75 4.34 4.23 1up8B1 ALA 158 HB3 -0.19 0.04 0.13 -0.04 1.41 1.34 1up8B1 GLU 159 H -0.11 0.44 -0.06 -0.55 8.60 8.32 1up8B1 GLU 159 HA 0.13 0.01 0.44 -0.75 4.29 4.11 1up8B1 GLU 159 HB2 -0.03 0.11 0.25 -0.04 2.09 2.39 1up8B1 GLU 159 HB3 0.26 -0.09 0.05 -0.04 1.99 2.17 1up8B1 GLU 159 HG2 0.14 -0.12 0.13 -0.04 2.34 2.45 1up8B1 GLU 159 HG3 -0.19 0.24 0.09 -0.04 2.34 2.45 1up8B1 ILE 160 H 0.10 0.65 0.04 -0.55 8.25 8.50 1up8B1 ILE 160 HA 0.15 0.03 0.54 -0.75 4.18 4.14 1up8B1 ILE 160 HB 0.18 -0.03 0.08 -0.04 1.89 2.07 1up8B1 ILE 160 HG12 0.20 0.00 -0.07 -0.04 1.49 1.58 1up8B1 ILE 160 HG13 0.31 0.01 -0.01 -0.04 1.21 1.48 1up8B1 ILE 160 HG23 0.11 0.04 -0.01 -0.04 0.93 1.03 1up8B1 ILE 160 HD13 0.05 -0.00 0.02 -0.04 0.88 0.90 1up8B1 ALA 161 H 0.13 0.55 -0.21 -0.55 8.40 8.33 1up8B1 ALA 161 HA 0.17 -0.00 0.50 -0.75 4.34 4.25 1up8B1 ALA 161 HB3 0.10 0.03 0.11 -0.04 1.41 1.61 1up8B1 GLU 162 H 0.19 0.55 -0.07 -0.55 8.60 8.71 1up8B1 GLU 162 HA 0.21 -0.00 0.39 -0.75 4.29 4.14 1up8B1 GLU 162 HB2 0.27 0.08 0.17 -0.04 2.09 2.56 1up8B1 GLU 162 HB3 0.19 0.11 0.19 -0.04 1.99 2.44 1up8B1 GLU 162 HG2 0.15 -0.01 -0.13 -0.04 2.34 2.32 1up8B1 GLU 162 HG3 0.37 -0.04 0.06 -0.04 2.34 2.69 1up8B1 LEU 163 H 0.11 0.39 -0.17 -0.55 8.37 8.15 1up8B1 LEU 163 HA -0.05 0.06 0.39 -0.75 4.35 3.99 1up8B1 LEU 163 HB2 -0.07 0.04 0.11 -0.04 1.64 1.68 1up8B1 LEU 163 HB3 -0.14 0.04 0.06 -0.04 1.64 1.56 1up8B1 LEU 163 HG 0.07 0.22 0.15 -0.04 1.64 2.04 1up8B1 LEU 163 HD13 -0.18 -0.05 -0.06 -0.04 0.93 0.60 1up8B1 LEU 163 HD23 -0.01 0.01 0.08 -0.04 0.89 0.93 1up8B1 TYR 164 H 0.20 0.47 -0.12 -0.55 8.29 8.29 1up8B1 TYR 164 HA 0.02 0.06 0.54 -0.75 4.56 4.42 1up8B1 TYR 164 HB2 0.06 0.17 0.20 -0.04 3.06 3.45 1up8B1 TYR 164 HB3 0.08 -0.05 -0.01 -0.04 2.98 2.97 1up8B1 TYR 164 HD2 0.04 0.12 0.01 -0.04 7.15 7.27 1up8B1 TYR 164 HE2 0.02 0.07 -0.18 -0.04 6.85 6.72 1up8B1 LEU 165 H 0.21 0.48 -0.15 -0.55 8.37 8.36 1up8B1 LEU 165 HA 0.35 -0.02 0.27 -0.75 4.35 4.20 1up8B1 LEU 165 HB2 0.27 0.12 0.16 -0.04 1.64 2.16 1up8B1 LEU 165 HB3 0.34 -0.06 0.02 -0.04 1.64 1.89 1up8B1 LEU 165 HG 0.15 0.11 0.04 -0.04 1.64 1.90 1up8B1 LEU 165 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.80 1up8B1 LEU 165 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.85 1up8B1 MET 166 H -0.06 0.58 -0.11 -0.55 8.47 8.33 1up8B1 MET 166 HA -0.40 -0.01 0.53 -0.75 4.52 3.88 1up8B1 MET 166 HB2 -0.22 0.15 0.15 -0.04 2.15 2.19 1up8B1 MET 166 HB3 -0.29 -0.02 -0.01 -0.04 2.03 1.67 1up8B1 MET 166 HG2 -1.23 -0.04 -0.00 -0.04 2.63 1.31 1up8B1 MET 166 HG3 -1.00 0.04 0.01 -0.04 2.56 1.57 1up8B1 MET 166 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.04 1up8B1 ALA 167 H -0.06 0.57 -0.12 -0.55 8.40 8.25 1up8B1 ALA 167 HA -0.09 0.05 0.38 -0.75 4.34 3.92 1up8B1 ALA 167 HB3 -0.08 0.02 0.15 -0.04 1.41 1.45 1up8B1 LEU 168 H 0.09 0.66 -0.07 -0.55 8.37 8.50 1up8B1 LEU 168 HA -0.05 0.06 0.50 -0.75 4.35 4.11 1up8B1 LEU 168 HB2 0.25 0.05 0.04 -0.04 1.64 1.93 1up8B1 LEU 168 HB3 -0.03 -0.08 0.08 -0.04 1.64 1.57 1up8B1 LEU 168 HG 0.15 0.16 0.05 -0.04 1.64 1.96 1up8B1 LEU 168 HD13 0.20 -0.03 -0.09 -0.04 0.93 0.96 1up8B1 LEU 168 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 1up8B1 GLY 169 H 0.02 0.39 -0.58 -0.55 8.43 7.72 1up8B1 GLY 169 HA2 -0.29 0.05 0.73 -0.51 4.01 4.00 1up8B1 GLY 169 HA3 0.10 0.05 0.36 -0.51 4.01 4.01 1up8B1 ARG 170 H -0.10 0.39 -0.32 -0.55 8.46 7.88 1up8B1 ARG 170 HA -0.08 0.05 0.17 -0.75 4.34 3.72 1up8B1 ARG 170 HB2 -0.08 0.13 0.09 -0.04 1.90 2.00 1up8B1 ARG 170 HB3 -0.06 -0.16 0.02 -0.04 1.80 1.56 1up8B1 ARG 170 HG2 -0.08 -0.13 -0.05 -0.04 1.67 1.38 1up8B1 ARG 170 HG3 -0.09 0.25 0.07 -0.04 1.67 1.86 1up8B1 ARG 170 HD2 -0.08 0.06 -0.01 -0.04 3.22 3.15 1up8B1 ARG 170 HD3 -0.08 -0.11 -0.01 -0.04 3.22 2.98 1up8B1 GLU 171 H -0.11 0.17 -0.32 -0.55 8.60 7.80 1up8B1 GLU 171 HA -0.06 0.10 0.81 -0.75 4.29 4.39 1up8B1 GLU 171 HB2 -0.09 0.06 0.04 -0.04 2.09 2.06 1up8B1 GLU 171 HB3 -0.07 0.01 0.09 -0.04 1.99 1.98 1up8B1 GLU 171 HG2 -0.06 0.05 -0.01 -0.04 2.34 2.28 1up8B1 GLU 171 HG3 -0.04 0.01 0.06 -0.04 2.34 2.33 1up8B1 ILE 172 H -0.10 0.50 -0.20 -0.55 8.25 7.90 1up8B1 ILE 172 HA -0.06 0.04 0.61 -0.75 4.18 4.01 1up8B1 ILE 172 HB -0.11 0.19 0.18 -0.04 1.89 2.11 1up8B1 ILE 172 HG12 -0.07 -0.02 0.04 -0.04 1.49 1.39 1up8B1 ILE 172 HG13 -0.12 -0.08 -0.01 -0.04 1.21 0.96 1up8B1 ILE 172 HG23 -0.15 -0.02 -0.22 -0.04 0.93 0.49 1up8B1 ILE 172 HD13 0.01 0.01 0.06 -0.04 0.88 0.92 1up8B1 GLU 173 H -0.01 0.13 0.15 -0.55 8.60 8.33 1up8B1 GLU 173 HA -0.06 0.22 0.71 -0.75 4.29 4.40 1up8B1 GLU 173 HB2 0.05 -0.07 0.11 -0.04 2.09 2.13 1up8B1 GLU 173 HB3 0.06 -0.02 0.02 -0.04 1.99 2.01 1up8B1 GLU 173 HG2 0.03 0.03 -0.08 -0.04 2.34 2.28 1up8B1 GLU 173 HG3 0.00 0.05 -0.05 -0.04 2.34 2.30 1up8B1 PHE 174 H -0.05 0.49 0.25 -0.55 8.34 8.47 1up8B1 PHE 174 HA -0.10 0.10 0.41 -0.75 4.62 4.28 1up8B1 PHE 174 HB2 -0.05 0.06 0.12 -0.04 3.15 3.24 1up8B1 PHE 174 HB3 -0.20 -0.06 0.02 -0.04 3.06 2.77 1up8B1 PHE 174 HD2 -0.48 0.06 -0.14 -0.04 7.28 6.67 1up8B1 PHE 174 HE2 -0.45 0.06 -0.18 -0.04 7.38 6.76 1up8B1 PHE 174 HZ -0.10 0.02 -0.04 -0.04 7.32 7.16 1up8B1 SER 175 H 0.15 0.21 -0.11 -0.55 8.46 8.17 1up8B1 SER 175 HA 0.09 0.04 0.35 -0.75 4.49 4.21 1up8B1 SER 175 HB2 0.07 -0.01 0.09 -0.04 3.95 4.06 1up8B1 SER 175 HB3 0.09 0.08 0.07 -0.04 3.93 4.13 1up8B1 GLU 176 H 0.17 0.41 -0.84 -0.55 8.60 7.81 1up8B1 GLU 176 HA 0.10 0.15 0.88 -0.75 4.29 4.67 1up8B1 GLU 176 HB2 0.08 0.06 0.08 -0.04 2.09 2.26 1up8B1 GLU 176 HB3 0.06 -0.10 0.14 -0.04 1.99 2.06 1up8B1 GLU 176 HG2 0.07 -0.09 -0.46 -0.04 2.34 1.83 1up8B1 GLU 176 HG3 0.05 0.02 -0.04 -0.04 2.34 2.34 1up8B1 PHE 177 H 0.33 0.43 -0.08 -0.55 8.34 8.47 1up8B1 PHE 177 HA 0.01 0.07 0.30 -0.75 4.62 4.24 1up8B1 PHE 177 HB2 0.07 0.04 0.15 -0.04 3.15 3.36 1up8B1 PHE 177 HB3 0.02 0.00 -0.10 -0.04 3.06 2.95 1up8B1 PHE 177 HD2 0.01 0.08 0.01 -0.04 7.28 7.34 1up8B1 PHE 177 HE2 -0.13 0.08 -0.15 -0.04 7.38 7.14 1up8B1 PHE 177 HZ 0.10 0.00 -0.06 -0.04 7.32 7.32 1up8B1 ASP 178 H 0.17 0.10 -0.24 -0.55 8.40 7.88 1up8B1 ASP 178 HA 0.07 0.14 0.50 -0.75 4.63 4.60 1up8B1 ASP 178 HB2 0.11 -0.00 0.01 -0.04 2.71 2.78 1up8B1 ASP 178 HB3 0.07 0.01 -0.04 -0.04 2.70 2.69 1up8B1 SER 179 H 0.07 0.39 -0.58 -0.55 8.46 7.80 1up8B1 SER 179 HA 0.04 0.18 0.43 -0.75 4.49 4.38 1up8B1 SER 179 HB2 0.05 0.15 0.12 -0.04 3.95 4.23 1up8B1 SER 179 HB3 0.03 -0.08 0.06 -0.04 3.93 3.91 1up8B1 PRO 180 HA 0.01 0.07 0.44 -0.51 4.44 4.45 1up8B1 PRO 180 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 1up8B1 PRO 180 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1up8B1 PRO 180 HG2 0.01 0.04 0.10 -0.04 2.03 2.15 1up8B1 PRO 180 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 1up8B1 PRO 180 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 1up8B1 PRO 180 HD3 0.02 0.23 0.24 -0.04 3.65 4.11 1up8B1 LYS 181 H 0.02 0.11 -0.23 -0.55 8.42 7.76 1up8B1 LYS 181 HA 0.01 0.11 0.45 -0.75 4.32 4.13 1up8B1 LYS 181 HB2 0.00 0.03 0.12 -0.04 1.87 1.99 1up8B1 LYS 181 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 1up8B1 LYS 181 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.42 1up8B1 LYS 181 HG3 0.01 0.05 -0.20 -0.04 1.46 1.27 1up8B1 LYS 181 HD2 -0.01 0.00 -0.10 -0.04 1.69 1.55 1up8B1 LYS 181 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 1up8B1 LYS 181 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1up8B1 LYS 181 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1up8B1 ASN 182 H 0.01 0.42 -0.25 -0.55 8.53 8.16 1up8B1 ASN 182 HA 0.02 0.17 1.00 -0.75 4.76 5.19 1up8B1 ASN 182 HB2 -0.00 0.23 0.08 -0.04 2.88 3.15 1up8B1 ASN 182 HB3 -0.02 -0.08 0.18 -0.04 2.79 2.83 1up8B1 ASN 182 HD21 0.01 -0.12 0.01 -0.04 7.03 6.89 1up8B1 ASN 182 HD22 0.03 0.50 0.06 -0.04 7.74 8.28 1up8B1 ALA 183 H 0.01 0.42 -0.21 -0.55 8.40 8.07 1up8B1 ALA 183 HA -0.00 0.07 0.28 -0.75 4.34 3.93 1up8B1 ALA 183 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1up8B1 GLU 184 H 0.02 0.17 -0.22 -0.55 8.60 8.02 1up8B1 GLU 184 HA 0.02 0.09 0.41 -0.75 4.29 4.05 1up8B1 GLU 184 HB2 0.01 0.02 0.07 -0.04 2.09 2.16 1up8B1 GLU 184 HB3 0.03 0.01 0.07 -0.04 1.99 2.05 1up8B1 GLU 184 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.26 1up8B1 GLU 184 HG3 0.01 -0.02 -0.08 -0.04 2.34 2.21 1up8B1 TYR 185 H 0.13 0.15 -0.11 -0.55 8.29 7.90 1up8B1 TYR 185 HA 0.04 0.07 0.49 -0.75 4.56 4.41 1up8B1 TYR 185 HB2 -0.04 0.01 0.10 -0.04 3.06 3.09 1up8B1 TYR 185 HB3 -0.04 0.06 0.12 -0.04 2.98 3.09 1up8B1 TYR 185 HD2 -0.05 -0.01 -0.05 -0.04 7.15 6.99 1up8B1 TYR 185 HE2 0.10 0.04 -0.04 -0.04 6.85 6.91 1up8B1 ILE 186 H 0.03 0.60 0.00 -0.55 8.25 8.33 1up8B1 ILE 186 HA -0.23 0.02 0.41 -0.75 4.18 3.63 1up8B1 ILE 186 HB -0.06 0.05 0.07 -0.04 1.89 1.91 1up8B1 ILE 186 HG12 -0.04 -0.10 0.12 -0.04 1.49 1.44 1up8B1 ILE 186 HG13 -0.10 0.13 0.06 -0.04 1.21 1.25 1up8B1 ILE 186 HG23 -0.14 0.01 -0.10 -0.04 0.93 0.65 1up8B1 ILE 186 HD13 -0.48 -0.02 0.04 -0.04 0.88 0.39 1up8B1 GLN 187 H -0.04 0.54 -0.26 -0.55 8.47 8.17 1up8B1 GLN 187 HA -0.09 0.01 0.57 -0.75 4.36 4.10 1up8B1 GLN 187 HB2 -0.03 0.16 0.15 -0.04 2.15 2.40 1up8B1 GLN 187 HB3 -0.01 0.05 0.04 -0.04 2.02 2.07 1up8B1 GLN 187 HG2 -0.02 -0.01 0.00 -0.04 2.40 2.33 1up8B1 GLN 187 HG3 -0.04 -0.04 0.01 -0.04 2.39 2.29 1up8B1 GLN 187 HE21 -0.05 -0.01 -0.00 -0.04 6.97 6.87 1up8B1 GLN 187 HE22 -0.05 -0.00 0.01 -0.04 7.69 7.61 1up8B1 PHE 188 H 0.03 0.43 -0.20 -0.55 8.34 8.04 1up8B1 PHE 188 HA -0.11 0.01 0.53 -0.75 4.62 4.29 1up8B1 PHE 188 HB2 -0.09 0.02 0.14 -0.04 3.15 3.18 1up8B1 PHE 188 HB3 -0.26 0.14 0.26 -0.04 3.06 3.15 1up8B1 PHE 188 HD2 -0.24 0.03 -0.03 -0.04 7.28 7.00 1up8B1 PHE 188 HE2 -0.00 -0.01 -0.07 -0.04 7.38 7.25 1up8B1 PHE 188 HZ -0.00 -0.07 -0.35 -0.04 7.32 6.85 1up8B1 ALA 189 H -0.30 0.69 -0.04 -0.55 8.40 8.21 1up8B1 ALA 189 HA -0.39 -0.01 0.39 -0.75 4.34 3.57 1up8B1 ALA 189 HB3 -0.36 0.04 0.08 -0.04 1.41 1.13 1up8B1 ILE 190 H -0.23 0.54 -0.16 -0.55 8.25 7.85 1up8B1 ILE 190 HA -0.24 -0.01 0.33 -0.75 4.18 3.51 1up8B1 ILE 190 HB -0.14 0.06 0.13 -0.04 1.89 1.90 1up8B1 ILE 190 HG12 -0.17 -0.08 -0.26 -0.04 1.49 0.94 1up8B1 ILE 190 HG13 -0.23 0.05 -0.02 -0.04 1.21 0.97 1up8B1 ILE 190 HG23 -0.12 -0.01 -0.17 -0.04 0.93 0.60 1up8B1 ILE 190 HD13 -0.11 -0.02 -0.16 -0.04 0.88 0.55 1up8B1 ASP 191 H -0.18 0.64 -0.15 -0.55 8.40 8.16 1up8B1 ASP 191 HA -0.12 0.02 0.43 -0.75 4.63 4.20 1up8B1 ASP 191 HB2 -0.15 0.08 0.16 -0.04 2.71 2.76 1up8B1 ASP 191 HB3 -0.10 -0.06 -0.02 -0.04 2.70 2.48 1up8B1 GLN 192 H -0.37 0.67 -0.13 -0.55 8.47 8.09 1up8B1 GLN 192 HA -0.22 0.01 0.44 -0.75 4.36 3.84 1up8B1 GLN 192 HB2 -0.50 0.13 0.16 -0.04 2.15 1.91 1up8B1 GLN 192 HB3 -0.29 -0.08 -0.01 -0.04 2.02 1.60 1up8B1 GLN 192 HG2 -1.03 0.12 0.06 -0.04 2.40 1.51 1up8B1 GLN 192 HG3 -1.43 -0.08 -0.05 -0.04 2.39 0.79 1up8B1 GLN 192 HE21 -0.05 -0.03 0.02 -0.04 6.97 6.86 1up8B1 GLN 192 HE22 -0.18 0.03 -0.01 -0.04 7.69 7.49 1up8B1 LEU 193 H -0.22 0.56 -0.09 -0.55 8.37 8.07 1up8B1 LEU 193 HA -0.02 -0.01 0.45 -0.75 4.35 4.02 1up8B1 LEU 193 HB2 -0.38 0.08 0.13 -0.04 1.64 1.43 1up8B1 LEU 193 HB3 -0.80 -0.04 0.05 -0.04 1.64 0.80 1up8B1 LEU 193 HG -0.14 0.16 0.07 -0.04 1.64 1.68 1up8B1 LEU 193 HD13 -0.15 -0.02 -0.02 -0.04 0.93 0.70 1up8B1 LEU 193 HD23 0.13 -0.03 -0.03 -0.04 0.89 0.92 1up8B1 ASN 194 H -0.17 0.56 -0.09 -0.55 8.53 8.28 1up8B1 ASN 194 HA -0.02 0.03 0.45 -0.75 4.76 4.46 1up8B1 ASN 194 HB2 -0.09 0.12 0.15 -0.04 2.88 3.01 1up8B1 ASN 194 HB3 -0.05 -0.04 0.10 -0.04 2.79 2.76 1up8B1 ASN 194 HD21 -0.11 0.34 0.18 -0.04 7.03 7.39 1up8B1 ASN 194 HD22 -0.11 0.00 0.00 -0.04 7.74 7.60 1up8B1 GLY 195 H -0.05 0.32 -0.64 -0.55 8.43 7.51 1up8B1 GLY 195 HA2 -0.01 0.04 0.62 -0.51 4.01 4.15 1up8B1 GLY 195 HA3 -0.03 0.02 0.33 -0.51 4.01 3.83 1up8B1 LEU 196 H 0.09 0.48 -0.29 -0.55 8.37 8.10 1up8B1 LEU 196 HA 0.07 0.12 0.89 -0.75 4.35 4.67 1up8B1 LEU 196 HB2 0.31 0.11 0.17 -0.04 1.64 2.19 1up8B1 LEU 196 HB3 0.15 -0.18 0.04 -0.04 1.64 1.61 1up8B1 LEU 196 HG 0.07 0.23 -0.01 -0.04 1.64 1.89 1up8B1 LEU 196 HD13 0.14 -0.04 -0.07 -0.04 0.93 0.92 1up8B1 LEU 196 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 1up8B1 GLU 197 H 0.07 0.16 0.15 -0.55 8.60 8.44 1up8B1 GLU 197 HA 0.05 0.12 0.23 -0.75 4.29 3.93 1up8B1 GLU 197 HB2 0.05 0.05 0.13 -0.04 2.09 2.28 1up8B1 GLU 197 HB3 0.09 -0.11 0.10 -0.04 1.99 2.03 1up8B1 GLU 197 HG2 0.06 0.05 -0.24 -0.04 2.34 2.17 1up8B1 GLU 197 HG3 0.03 0.05 -0.01 -0.04 2.34 2.36 1up8B1 TRP 198 H 0.22 0.02 -0.19 -0.55 7.97 7.47 1up8B1 TRP 198 HA -0.12 0.07 0.35 -0.75 4.62 4.17 1up8B1 TRP 198 HB2 -0.16 -0.14 -0.19 -0.04 3.23 2.70 1up8B1 TRP 198 HB3 -0.33 -0.00 0.03 -0.04 3.23 2.89 1up8B1 TRP 198 HD1 -1.15 0.05 -0.09 -0.04 7.22 5.99 1up8B1 TRP 198 HE1 -0.40 0.03 0.05 -0.04 10.20 9.84 1up8B1 TRP 198 HE3 -0.10 -0.04 -0.06 -0.04 7.59 7.35 1up8B1 TRP 198 HZ2 -0.08 0.08 -0.13 -0.04 7.44 7.27 1up8B1 TRP 198 HZ3 -0.05 -0.02 -0.01 -0.04 7.13 7.01 1up8B1 TRP 198 HH2 -0.03 -0.01 0.00 -0.04 7.19 7.10 1up8B1 PHE 199 H 0.19 0.15 -0.21 -0.55 8.34 7.92 1up8B1 PHE 199 HA -0.16 0.38 0.64 -0.75 4.62 4.73 1up8B1 PHE 199 HB2 0.01 0.18 0.01 -0.04 3.15 3.31 1up8B1 PHE 199 HB3 -0.04 -0.04 -0.18 -0.04 3.06 2.76 1up8B1 PHE 199 HD2 0.01 0.22 -0.07 -0.04 7.28 7.41 1up8B1 PHE 199 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.33 1up8B1 PHE 199 HZ 0.05 -0.05 -0.03 -0.04 7.32 7.24 1up8B1 ASN 200 H 0.09 0.32 -0.10 -0.55 8.53 8.29 1up8B1 ASN 200 HA 0.02 0.10 0.75 -0.75 4.76 4.87 1up8B1 ASN 200 HB2 0.01 -0.10 0.13 -0.04 2.88 2.88 1up8B1 ASN 200 HB3 0.04 0.22 0.02 -0.04 2.79 3.04 1up8B1 ASN 200 HD21 0.03 -0.10 -0.38 -0.04 7.03 6.53 1up8B1 ASN 200 HD22 0.03 0.30 -0.21 -0.04 7.74 7.82 1up8B1 THR 201 H -0.06 0.43 -0.28 -0.55 8.28 7.82 1up8B1 THR 201 HA -0.05 0.09 0.76 -0.75 4.39 4.44 1up8B1 THR 201 HB -0.04 0.08 0.02 -0.04 4.32 4.34 1up8B1 THR 201 HG23 -0.03 0.03 -0.01 -0.04 1.22 1.16 1up8B1 PRO 202 HA -0.19 0.14 0.56 -0.51 4.44 4.44 1up8B1 PRO 202 HB2 -0.08 0.10 0.05 -0.04 2.28 2.30 1up8B1 PRO 202 HB3 -0.09 -0.01 0.06 -0.04 2.02 1.94 1up8B1 PRO 202 HG2 -0.05 0.05 0.01 -0.04 2.03 1.99 1up8B1 PRO 202 HG3 -0.05 -0.01 0.05 -0.04 2.03 1.98 1up8B1 PRO 202 HD2 -0.05 0.05 0.18 -0.04 3.68 3.82 1up8B1 PRO 202 HD3 -0.05 0.14 0.13 -0.04 3.65 3.83 1up8B1 ALA 203 H -0.19 0.10 0.10 -0.55 8.40 7.86 1up8B1 ALA 203 HA -0.12 0.04 0.51 -0.75 4.34 4.02 1up8B1 ALA 203 HB3 -0.11 0.01 0.03 -0.04 1.41 1.29 1up8B1 LYS 204 H -0.02 0.11 0.13 -0.55 8.42 8.08 1up8B1 LYS 204 HA -0.02 0.18 0.79 -0.75 4.32 4.50 1up8B1 LYS 204 HB2 -0.01 0.01 -0.01 -0.04 1.87 1.82 1up8B1 LYS 204 HB3 -0.00 0.02 -0.05 -0.04 1.79 1.71 1up8B1 LYS 204 HG2 -0.01 -0.05 0.08 -0.04 1.46 1.44 1up8B1 LYS 204 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.44 1up8B1 LYS 204 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 1up8B1 LYS 204 HD3 0.00 0.01 -0.04 -0.04 1.68 1.62 1up8B1 LYS 204 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1up8B1 LYS 204 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1up8B1 LEU 205 H -0.01 0.14 0.11 -0.55 8.37 8.06 1up8B1 LEU 205 HA -0.00 0.03 0.44 -0.75 4.35 4.06 1up8B1 LEU 205 HB2 -0.01 0.02 0.14 -0.04 1.64 1.76 1up8B1 LEU 205 HB3 -0.00 0.00 0.11 -0.04 1.64 1.71 1up8B1 LEU 205 HG -0.00 0.02 -0.09 -0.04 1.64 1.53 1up8B1 LEU 205 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.92 1up8B1 LEU 205 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.85 1up8B1 GLY 206 H 0.00 0.13 0.17 -0.55 8.43 8.18 1up8B1 GLY 206 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 1up8B1 GLY 206 HA3 0.00 0.15 0.75 -0.51 4.01 4.40 1up8B1 ASP 207 H 0.01 0.50 -0.14 -0.55 8.40 8.22 1up8B1 ASP 207 HA 0.03 0.07 0.56 -0.75 4.63 4.53 1up8B1 ASP 207 HB2 0.01 0.04 0.08 -0.04 2.71 2.79 1up8B1 ASP 207 HB3 0.05 -0.02 0.04 -0.04 2.70 2.73 1up8B1 PRO 208 HA 0.04 0.18 0.46 -0.51 4.44 4.60 1up8B1 PRO 208 HB2 0.08 -0.26 0.10 -0.04 2.28 2.15 1up8B1 PRO 208 HB3 0.05 0.11 0.14 -0.04 2.02 2.28 1up8B1 PRO 208 HG2 0.06 0.01 0.10 -0.04 2.03 2.17 1up8B1 PRO 208 HG3 0.03 0.12 0.11 -0.04 2.03 2.25 1up8B1 PRO 208 HD2 0.07 0.04 0.22 -0.04 3.68 3.96 1up8B1 PRO 208 HD3 0.04 0.21 0.23 -0.04 3.65 4.08 1up8B1 PRO 209 HA 0.05 0.09 0.54 -0.51 4.44 4.61 1up8B1 PRO 209 HB2 0.06 0.02 0.05 -0.04 2.28 2.37 1up8B1 PRO 209 HB3 0.05 0.06 0.09 -0.04 2.02 2.17 1up8B1 PRO 209 HG2 0.04 0.06 0.09 -0.04 2.03 2.18 1up8B1 PRO 209 HG3 0.03 0.07 0.10 -0.04 2.03 2.20 1up8B1 PRO 209 HD2 0.05 0.08 0.23 -0.04 3.68 3.99 1up8B1 PRO 209 HD3 0.03 0.24 0.21 -0.04 3.65 4.09 1up8B1 ALA 210 H 0.09 0.12 -0.22 -0.55 8.40 7.85 1up8B1 ALA 210 HA 0.15 0.12 0.46 -0.75 4.34 4.32 1up8B1 ALA 210 HB3 0.14 0.02 0.03 -0.04 1.41 1.56 1up8B1 GLU 211 H 0.12 0.12 -0.23 -0.55 8.60 8.06 1up8B1 GLU 211 HA 0.27 0.04 0.49 -0.75 4.29 4.33 1up8B1 GLU 211 HB2 0.13 0.15 0.12 -0.04 2.09 2.45 1up8B1 GLU 211 HB3 0.22 0.01 -0.05 -0.04 1.99 2.13 1up8B1 GLU 211 HG2 0.29 -0.03 0.03 -0.04 2.34 2.59 1up8B1 GLU 211 HG3 0.14 -0.00 0.01 -0.04 2.34 2.45 1up8B1 ILE 212 H 0.07 0.40 -0.17 -0.55 8.25 8.00 1up8B1 ILE 212 HA -0.05 0.00 0.34 -0.75 4.18 3.72 1up8B1 ILE 212 HB 0.03 0.08 0.11 -0.04 1.89 2.06 1up8B1 ILE 212 HG12 -0.02 -0.05 -0.07 -0.04 1.49 1.30 1up8B1 ILE 212 HG13 0.01 -0.04 -0.09 -0.04 1.21 1.05 1up8B1 ILE 212 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.76 1up8B1 ILE 212 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 1up8B1 ARG 213 H 0.09 0.34 -0.33 -0.55 8.46 8.01 1up8B1 ARG 213 HA 0.05 0.05 0.35 -0.75 4.34 4.03 1up8B1 ARG 213 HB2 0.13 0.00 0.08 -0.04 1.90 2.07 1up8B1 ARG 213 HB3 0.21 0.04 0.10 -0.04 1.80 2.11 1up8B1 ARG 213 HG2 0.35 -0.01 -0.17 -0.04 1.67 1.80 1up8B1 ARG 213 HG3 0.17 0.01 0.03 -0.04 1.67 1.84 1up8B1 ARG 213 HD2 0.17 -0.01 -0.02 -0.04 3.22 3.31 1up8B1 ARG 213 HD3 0.27 -0.03 -0.04 -0.04 3.22 3.38 1up8B1 ARG 214 H 0.12 0.26 -0.28 -0.55 8.46 8.02 1up8B1 ARG 214 HA -0.21 0.16 0.66 -0.75 4.34 4.20 1up8B1 ARG 214 HB2 0.19 -0.13 0.07 -0.04 1.90 1.99 1up8B1 ARG 214 HB3 0.25 -0.02 -0.01 -0.04 1.80 1.98 1up8B1 ARG 214 HG2 0.29 0.17 0.10 -0.04 1.67 2.19 1up8B1 ARG 214 HG3 0.42 -0.06 -0.21 -0.04 1.67 1.78 1up8B1 ARG 214 HD2 0.34 -0.14 -0.02 -0.04 3.22 3.36 1up8B1 ARG 214 HD3 0.30 0.04 -0.06 -0.04 3.22 3.47 1up8B1 ARG 215 H -0.04 0.32 -0.18 -0.55 8.46 8.01 1up8B1 ARG 215 HA -0.21 -0.10 0.48 -0.75 4.34 3.77 1up8B1 ARG 215 HB2 -0.53 0.05 0.09 -0.04 1.90 1.48 1up8B1 ARG 215 HB3 -0.41 0.01 0.06 -0.04 1.80 1.41 1up8B1 ARG 215 HG2 -0.93 0.20 -0.06 -0.04 1.67 0.84 1up8B1 ARG 215 HG3 -2.72 -0.10 0.10 -0.04 1.67 -1.10 1up8B1 ARG 215 HD2 -1.34 -0.15 -0.04 -0.04 3.22 1.65 1up8B1 ARG 215 HD3 -0.60 -0.18 -0.04 -0.04 3.22 2.37 1up8B1 ARG 216 H -0.43 0.03 0.17 -0.55 8.46 7.68 1up8B1 ARG 216 HA -0.12 0.18 0.90 -0.75 4.34 4.55 1up8B1 ARG 216 HB2 0.06 -0.06 0.02 -0.04 1.90 1.89 1up8B1 ARG 216 HB3 0.09 0.02 0.02 -0.04 1.80 1.89 1up8B1 ARG 216 HG2 -0.08 0.03 -0.09 -0.04 1.67 1.48 1up8B1 ARG 216 HG3 -0.23 0.10 -0.13 -0.04 1.67 1.36 1up8B1 ARG 216 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.16 1up8B1 ARG 216 HD3 -0.46 -0.01 -0.06 -0.04 3.22 2.64 1up8B1 GLY 217 H -0.01 0.05 0.05 -0.55 8.43 7.97 1up8B1 GLY 217 HA2 -0.05 0.34 0.70 -0.51 4.01 4.49 1up8B1 GLY 217 HA3 -0.03 -0.09 0.34 -0.51 4.01 3.72 1up8B1 GLU 218 H -0.01 0.05 0.11 -0.55 8.60 8.21 1up8B1 GLU 218 HA -0.02 0.04 0.40 -0.75 4.29 3.96 1up8B1 GLU 218 HB2 -0.02 0.04 0.12 -0.04 2.09 2.19 1up8B1 GLU 218 HB3 -0.02 -0.07 0.11 -0.04 1.99 1.97 1up8B1 GLU 218 HG2 -0.03 -0.08 -0.12 -0.04 2.34 2.08 1up8B1 GLU 218 HG3 -0.05 0.08 -0.54 -0.04 2.34 1.79 1up8B1 VAL 219 H -0.14 0.12 0.15 -0.55 8.24 7.83 1up8B1 VAL 219 HA -0.13 0.10 0.65 -0.75 4.13 4.01 1up8B1 VAL 219 HB -0.28 0.03 0.14 -0.04 2.12 1.97 1up8B1 VAL 219 HG13 -0.23 -0.02 -0.12 -0.04 0.97 0.55 1up8B1 VAL 219 HG23 -0.75 0.02 -0.04 -0.04 0.95 0.14 1up8B1 THR 220 H -0.07 0.17 0.16 -0.55 8.28 7.99 1up8B1 THR 220 HA -0.06 0.26 0.82 -0.75 4.39 4.65 1up8B1 THR 220 HB -0.02 -0.07 0.14 -0.04 4.32 4.33 1up8B1 THR 220 HG23 -0.03 0.08 -0.25 -0.04 1.22 0.98 1up8B1 VAL 221 H -0.02 0.20 0.13 -0.55 8.24 8.00 1up8B1 VAL 221 HA -0.01 0.14 0.41 -0.75 4.13 3.92 1up8B1 VAL 221 HB -0.00 0.02 0.08 -0.04 2.12 2.17 1up8B1 VAL 221 HG13 0.04 0.01 -0.04 -0.04 0.97 0.93 1up8B1 VAL 221 HG23 0.10 0.02 -0.09 -0.04 0.95 0.94 1up8B1 GLY 222 H 0.02 0.00 -0.20 -0.55 8.43 7.71 1up8B1 GLY 222 HA2 0.06 0.12 0.38 -0.51 4.01 4.06 1up8B1 GLY 222 HA3 0.04 0.02 0.22 -0.51 4.01 3.78 1up8B1 ASN 223 H 0.02 0.01 -0.31 -0.55 8.53 7.70 1up8B1 ASN 223 HA 0.06 0.32 0.90 -0.75 4.76 5.28 1up8B1 ASN 223 HB2 0.04 0.05 0.09 -0.04 2.88 3.02 1up8B1 ASN 223 HB3 0.02 0.00 -0.06 -0.04 2.79 2.71 1up8B1 ASN 223 HD21 -0.02 0.49 0.16 -0.04 7.03 7.62 1up8B1 ASN 223 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 1up8B1 LEU 224 H 0.04 0.22 -0.16 -0.55 8.37 7.93 1up8B1 LEU 224 HA -0.08 -0.07 0.29 -0.75 4.35 3.74 1up8B1 LEU 224 HB2 -0.17 0.05 0.06 -0.04 1.64 1.54 1up8B1 LEU 224 HB3 -0.00 0.08 0.11 -0.04 1.64 1.79 1up8B1 LEU 224 HG -1.38 0.03 -0.25 -0.04 1.64 0.00 1up8B1 LEU 224 HD13 -0.57 -0.03 -0.07 -0.04 0.93 0.21 1up8B1 LEU 224 HD23 -0.59 -0.00 -0.03 -0.04 0.89 0.23 1up8B1 PHE 225 H 0.27 0.07 0.18 -0.55 8.34 8.31 1up8B1 PHE 225 HA 0.22 -0.04 0.33 -0.75 4.62 4.38 1up8B1 PHE 225 HB2 0.41 0.23 -0.02 -0.04 3.15 3.74 1up8B1 PHE 225 HB3 0.30 -0.05 0.16 -0.04 3.06 3.43 1up8B1 PHE 225 HD2 0.16 0.00 -0.01 -0.04 7.28 7.38 1up8B1 PHE 225 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 1up8B1 PHE 225 HZ 0.06 0.01 -0.30 -0.04 7.32 7.05 1up8B1 ARG 226 H 0.29 0.41 -0.22 -0.55 8.46 8.39 1up8B1 ARG 226 HA 0.15 0.11 0.77 -0.75 4.34 4.60 1up8B1 ARG 226 HB2 0.11 0.11 -0.01 -0.04 1.90 2.06 1up8B1 ARG 226 HB3 -0.00 0.00 -0.00 -0.04 1.80 1.75 1up8B1 ARG 226 HG2 -0.18 -0.06 -0.13 -0.04 1.67 1.26 1up8B1 ARG 226 HG3 0.23 0.06 -0.39 -0.04 1.67 1.53 1up8B1 ARG 226 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 1up8B1 ARG 226 HD3 -0.18 0.24 0.03 -0.04 3.22 3.27 1up8B1 GLY 227 H 0.01 0.10 0.09 -0.55 8.43 8.08 1up8B1 GLY 227 HA2 0.25 0.12 0.64 -0.51 4.01 4.52 1up8B1 GLY 227 HA3 0.06 -0.08 0.37 -0.51 4.01 3.85 1up8B1 ILE 228 H 0.09 0.03 0.12 -0.55 8.25 7.95 1up8B1 ILE 228 HA 0.05 0.23 0.76 -0.75 4.18 4.47 1up8B1 ILE 228 HB -0.01 0.05 0.11 -0.04 1.89 2.00 1up8B1 ILE 228 HG12 0.02 -0.11 0.01 -0.04 1.49 1.37 1up8B1 ILE 228 HG13 -0.11 -0.02 -0.14 -0.04 1.21 0.90 1up8B1 ILE 228 HG23 0.13 0.02 -0.19 -0.04 0.93 0.86 1up8B1 ILE 228 HD13 -0.69 0.03 -0.03 -0.04 0.88 0.15 1up8B1 LEU 229 H 0.02 -0.05 -0.00 -0.55 8.37 7.79 1up8B1 LEU 229 HA 0.07 0.18 0.47 -0.75 4.35 4.31 1up8B1 LEU 229 HB2 -0.04 -0.05 -0.04 -0.04 1.64 1.47 1up8B1 LEU 229 HB3 -0.04 0.11 0.04 -0.04 1.64 1.71 1up8B1 LEU 229 HG -0.12 -0.14 0.05 -0.04 1.64 1.40 1up8B1 LEU 229 HD13 -0.43 0.03 0.00 -0.04 0.93 0.49 1up8B1 LEU 229 HD23 -0.42 0.01 -0.01 -0.04 0.89 0.42 1up8B1 PRO 230 HA 0.05 0.00 0.46 -0.51 4.44 4.44 1up8B1 PRO 230 HB2 0.08 -0.01 0.01 -0.04 2.28 2.31 1up8B1 PRO 230 HB3 0.08 0.06 0.10 -0.04 2.02 2.22 1up8B1 PRO 230 HG2 0.16 -0.03 0.11 -0.04 2.03 2.24 1up8B1 PRO 230 HG3 0.14 0.13 0.09 -0.04 2.03 2.35 1up8B1 PRO 230 HD2 0.16 -0.03 0.30 -0.04 3.68 4.06 1up8B1 PRO 230 HD3 0.13 0.27 0.28 -0.04 3.65 4.29 1up8B1 GLY 231 H 0.02 0.11 0.14 -0.55 8.43 8.16 1up8B1 GLY 231 HA2 0.00 -0.02 0.37 -0.51 4.01 3.85 1up8B1 GLY 231 HA3 0.01 0.19 0.86 -0.51 4.01 4.56 1up8B1 SER 232 H -0.01 0.55 -0.12 -0.55 8.46 8.34 1up8B1 SER 232 HA -0.10 0.09 0.29 -0.75 4.49 4.02 1up8B1 SER 232 HB2 -0.03 0.12 -0.16 -0.04 3.95 3.84 1up8B1 SER 232 HB3 -0.10 -0.02 -0.04 -0.04 3.93 3.73 1up8B1 GLU 233 H -0.03 -0.08 -0.30 -0.55 8.60 7.65 1up8B1 GLU 233 HA -0.05 0.31 0.61 -0.75 4.29 4.41 1up8B1 GLU 233 HB2 0.00 -0.08 -0.05 -0.04 2.09 1.92 1up8B1 GLU 233 HB3 0.00 0.01 0.07 -0.04 1.99 2.03 1up8B1 GLU 233 HG2 0.01 0.13 -0.16 -0.04 2.34 2.27 1up8B1 GLU 233 HG3 0.01 -0.10 -0.13 -0.04 2.34 2.07 1up8B1 VAL 234 H -0.08 0.20 -0.40 -0.55 8.24 7.41 1up8B1 VAL 234 HA -0.04 0.15 0.86 -0.75 4.13 4.34 1up8B1 VAL 234 HB 0.03 -0.02 0.02 -0.04 2.12 2.10 1up8B1 VAL 234 HG13 0.03 -0.03 -0.13 -0.04 0.97 0.80 1up8B1 VAL 234 HG23 -0.06 -0.01 -0.04 -0.04 0.95 0.80 1up8B1 GLY 235 H -0.21 0.04 0.02 -0.55 8.43 7.74 1up8B1 GLY 235 HA2 -0.80 -0.09 0.22 -0.51 4.01 2.83 1up8B1 GLY 235 HA3 -0.83 0.08 0.30 -0.51 4.01 3.05 1up8B1 PRO 236 HA -0.08 0.01 0.34 -0.51 4.44 4.21 1up8B1 PRO 236 HB2 -0.10 0.14 -0.08 -0.04 2.28 2.20 1up8B1 PRO 236 HB3 -0.05 -0.06 0.07 -0.04 2.02 1.94 1up8B1 PRO 236 HG2 -0.10 0.13 0.03 -0.04 2.03 2.05 1up8B1 PRO 236 HG3 -0.06 -0.07 -0.00 -0.04 2.03 1.85 1up8B1 PRO 236 HD2 -0.31 0.14 0.12 -0.04 3.68 3.58 1up8B1 PRO 236 HD3 -0.41 0.00 0.12 -0.04 3.65 3.32 1up8B1 TYR 237 H -0.01 0.03 0.09 -0.55 8.29 7.84 1up8B1 TYR 237 HA -0.16 0.22 0.26 -0.75 4.56 4.12 1up8B1 TYR 237 HB2 -0.27 0.04 0.09 -0.04 3.06 2.88 1up8B1 TYR 237 HB3 -0.39 -0.13 0.08 -0.04 2.98 2.50 1up8B1 TYR 237 HD2 -0.37 0.00 -0.26 -0.04 7.15 6.48 1up8B1 TYR 237 HE2 0.03 0.03 -0.21 -0.04 6.85 6.66 1up8B1 LEU 238 H -0.11 -0.01 -0.13 -0.55 8.37 7.57 1up8B1 LEU 238 HA -0.18 0.11 0.56 -0.75 4.35 4.09 1up8B1 LEU 238 HB2 -0.14 -0.04 -0.04 -0.04 1.64 1.39 1up8B1 LEU 238 HB3 -0.17 0.03 -0.08 -0.04 1.64 1.37 1up8B1 LEU 238 HG -0.51 -0.08 -0.06 -0.04 1.64 0.95 1up8B1 LEU 238 HD13 -0.12 -0.00 -0.07 -0.04 0.93 0.69 1up8B1 LEU 238 HD23 -0.40 0.02 -0.09 -0.04 0.89 0.37 1up8B1 SER 239 H -0.17 0.11 0.07 -0.55 8.46 7.93 1up8B1 SER 239 HA -0.18 0.14 0.44 -0.75 4.49 4.14 1up8B1 SER 239 HB2 -0.10 0.07 -0.03 -0.04 3.95 3.85 1up8B1 SER 239 HB3 -0.11 -0.03 0.07 -0.04 3.93 3.81 1up8B1 GLN 240 H -0.29 0.19 0.17 -0.55 8.47 8.00 1up8B1 GLN 240 HA -0.11 0.10 0.39 -0.75 4.36 3.98 1up8B1 GLN 240 HB2 -0.66 -0.02 0.07 -0.04 2.15 1.50 1up8B1 GLN 240 HB3 -0.19 0.03 0.07 -0.04 2.02 1.89 1up8B1 GLN 240 HG2 -0.20 0.03 0.10 -0.04 2.40 2.29 1up8B1 GLN 240 HG3 -0.12 0.02 0.04 -0.04 2.39 2.29 1up8B1 GLN 240 HE21 -0.01 0.40 0.15 -0.04 6.97 7.47 1up8B1 GLN 240 HE22 -0.11 0.07 0.06 -0.04 7.69 7.66 1up8B1 TYR 241 H -0.32 0.03 -0.49 -0.55 8.29 6.95 1up8B1 TYR 241 HA -0.04 0.17 0.22 -0.75 4.56 4.15 1up8B1 TYR 241 HB2 -0.07 -0.01 -0.04 -0.04 3.06 2.91 1up8B1 TYR 241 HB3 -0.05 0.02 0.07 -0.04 2.98 2.98 1up8B1 TYR 241 HD2 -0.04 0.08 -0.14 -0.04 7.15 7.02 1up8B1 TYR 241 HE2 -0.03 0.04 -0.11 -0.04 6.85 6.70 1up8B1 ILE 242 H -0.08 0.41 -0.39 -0.55 8.25 7.64 1up8B1 ILE 242 HA -0.07 0.23 0.88 -0.75 4.18 4.47 1up8B1 ILE 242 HB -0.26 -0.10 -0.04 -0.04 1.89 1.44 1up8B1 ILE 242 HG12 -0.41 0.05 0.14 -0.04 1.49 1.23 1up8B1 ILE 242 HG13 -0.56 0.01 0.06 -0.04 1.21 0.68 1up8B1 ILE 242 HG23 -0.21 0.04 -0.08 -0.04 0.93 0.63 1up8B1 ILE 242 HD13 -1.21 -0.02 -0.01 -0.04 0.88 -0.40 1up8B1 ILE 243 H -0.04 0.20 -0.12 -0.55 8.25 7.74 1up8B1 ILE 243 HA 0.01 0.22 0.88 -0.75 4.18 4.54 1up8B1 ILE 243 HB 0.01 -0.06 -0.06 -0.04 1.89 1.74 1up8B1 ILE 243 HG12 -0.04 0.08 -0.11 -0.04 1.49 1.37 1up8B1 ILE 243 HG13 -0.00 0.05 -0.18 -0.04 1.21 1.04 1up8B1 ILE 243 HG23 -0.03 -0.03 -0.21 -0.04 0.93 0.62 1up8B1 ILE 243 HD13 0.04 0.00 -0.29 -0.04 0.88 0.59 1up8B1 VAL 244 H -0.02 0.45 0.19 -0.55 8.24 8.31 1up8B1 VAL 244 HA -0.10 0.06 0.68 -0.75 4.13 4.02 1up8B1 VAL 244 HB -0.14 0.02 0.11 -0.04 2.12 2.08 1up8B1 VAL 244 HG13 0.02 -0.01 0.04 -0.04 0.97 0.98 1up8B1 VAL 244 HG23 0.01 0.09 -0.06 -0.04 0.95 0.95 1up8B1 GLY 245 H -0.15 0.27 0.23 -0.55 8.43 8.24 1up8B1 GLY 245 HA2 -0.04 0.09 0.33 -0.51 4.01 3.89 1up8B1 GLY 245 HA3 -0.10 0.03 0.26 -0.51 4.01 3.69 1up8B1 SER 246 H -0.08 0.51 0.24 -0.55 8.46 8.58 1up8B1 SER 246 HA -0.09 0.22 1.03 -0.75 4.49 4.90 1up8B1 SER 246 HB2 -0.02 -0.01 0.20 -0.04 3.95 4.09 1up8B1 SER 246 HB3 -0.02 -0.01 -0.05 -0.04 3.93 3.82 1up8B1 LYS 247 H -0.05 0.12 0.09 -0.55 8.42 8.03 1up8B1 LYS 247 HA -0.07 -0.02 0.55 -0.75 4.32 4.02 1up8B1 LYS 247 HB2 -0.01 -0.02 0.12 -0.04 1.87 1.92 1up8B1 LYS 247 HB3 -0.00 0.08 -0.08 -0.04 1.79 1.74 1up8B1 LYS 247 HG2 0.01 0.09 -0.11 -0.04 1.46 1.41 1up8B1 LYS 247 HG3 0.00 -0.16 0.12 -0.04 1.46 1.38 1up8B1 LYS 247 HD2 0.02 -0.10 0.01 -0.04 1.69 1.58 1up8B1 LYS 247 HD3 0.02 0.02 0.04 -0.04 1.68 1.71 1up8B1 LYS 247 HE2 0.02 0.14 0.05 -0.04 2.99 3.16 1up8B1 LYS 247 HE3 0.02 0.23 -0.00 -0.04 2.99 3.20 1up8B1 GLN 248 H -0.02 0.04 0.19 -0.55 8.47 8.14 1up8B1 GLN 248 HA -0.00 0.22 0.78 -0.75 4.36 4.60 1up8B1 GLN 248 HB2 -0.01 -0.14 -0.14 -0.04 2.15 1.83 1up8B1 GLN 248 HB3 -0.00 -0.00 -0.00 -0.04 2.02 1.97 1up8B1 GLN 248 HG2 -0.06 0.06 -0.09 -0.04 2.40 2.27 1up8B1 GLN 248 HG3 -0.02 0.12 -0.10 -0.04 2.39 2.35 1up8B1 GLN 248 HE21 -0.02 -0.00 -0.26 -0.04 6.97 6.64 1up8B1 GLN 248 HE22 -0.07 0.46 -0.07 -0.04 7.69 7.97 1up8B1 ILE 249 H 0.01 0.17 0.12 -0.55 8.25 7.99 1up8B1 ILE 249 HA 0.01 0.08 0.41 -0.75 4.18 3.94 1up8B1 ILE 249 HB 0.01 -0.02 0.14 -0.04 1.89 1.98 1up8B1 ILE 249 HG12 0.02 0.04 0.10 -0.04 1.49 1.60 1up8B1 ILE 249 HG13 0.01 0.00 0.04 -0.04 1.21 1.23 1up8B1 ILE 249 HG23 0.01 -0.00 -0.08 -0.04 0.93 0.82 1up8B1 ILE 249 HD13 0.02 0.01 -0.03 -0.04 0.88 0.84 1up8B1 GLY 250 H 0.01 0.20 0.11 -0.55 8.43 8.21 1up8B1 GLY 250 HA2 0.01 0.01 0.25 -0.51 4.01 3.77 1up8B1 GLY 250 HA3 0.01 0.13 0.74 -0.51 4.01 4.38 1up8B1 SER 251 H 0.01 0.46 -0.12 -0.55 8.46 8.27 1up8B1 SER 251 HA 0.02 0.30 0.82 -0.75 4.49 4.88 1up8B1 SER 251 HB2 0.02 0.13 0.23 -0.04 3.95 4.29 1up8B1 SER 251 HB3 0.03 0.08 0.10 -0.04 3.93 4.09 1up8B1 ALA 252 H 0.02 0.58 0.26 -0.55 8.40 8.71 1up8B1 ALA 252 HA 0.02 0.13 0.67 -0.75 4.34 4.40 1up8B1 ALA 252 HB3 0.01 0.02 -0.22 -0.04 1.41 1.17 1up8B1 THR 253 H 0.02 0.23 0.16 -0.55 8.28 8.14 1up8B1 THR 253 HA 0.02 0.25 0.94 -0.75 4.39 4.84 1up8B1 THR 253 HB 0.02 -0.01 0.19 -0.04 4.32 4.47 1up8B1 THR 253 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 1up8B1 VAL 254 H 0.01 0.63 0.10 -0.55 8.24 8.43 1up8B1 VAL 254 HA 0.01 0.13 0.84 -0.75 4.13 4.35 1up8B1 VAL 254 HB 0.01 0.00 0.16 -0.04 2.12 2.25 1up8B1 VAL 254 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 1up8B1 VAL 254 HG23 0.01 0.01 -0.17 -0.04 0.95 0.75 1up8B1 GLY 255 H 0.01 0.20 -0.02 -0.55 8.43 8.08 1up8B1 GLY 255 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 1up8B1 GLY 255 HA3 0.01 0.02 0.54 -0.51 4.01 4.07 1up8B1 ASN 256 H 0.01 0.14 0.22 -0.55 8.53 8.35 1up8B1 ASN 256 HA 0.01 0.17 0.63 -0.75 4.76 4.81 1up8B1 ASN 256 HB2 0.01 0.02 0.15 -0.04 2.88 3.01 1up8B1 ASN 256 HB3 0.01 -0.02 0.08 -0.04 2.79 2.82 1up8B1 ASN 256 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 1up8B1 ASN 256 HD22 0.01 0.00 0.03 -0.04 7.74 7.74 1up8B1 LYS 257 H 0.01 0.36 -0.30 -0.55 8.42 7.93 1up8B1 LYS 257 HA 0.01 0.13 0.77 -0.75 4.32 4.48 1up8B1 LYS 257 HB2 0.01 -0.03 0.00 -0.04 1.87 1.81 1up8B1 LYS 257 HB3 0.01 0.13 0.14 -0.04 1.79 2.03 1up8B1 LYS 257 HG2 0.01 -0.04 -0.42 -0.04 1.46 0.97 1up8B1 LYS 257 HG3 0.01 0.05 -0.07 -0.04 1.46 1.41 1up8B1 LYS 257 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 1up8B1 LYS 257 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 1up8B1 LYS 257 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1up8B1 LYS 257 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1up8B1 THR 258 H 0.01 0.17 0.16 -0.55 8.28 8.08 1up8B1 THR 258 HA 0.02 0.20 1.00 -0.75 4.39 4.86 1up8B1 THR 258 HB 0.02 -0.04 0.17 -0.04 4.32 4.42 1up8B1 THR 258 HG23 0.02 0.00 -0.12 -0.04 1.22 1.08 1up8B1 LEU 259 H 0.02 0.71 0.35 -0.55 8.37 8.90 1up8B1 LEU 259 HA 0.02 0.11 0.89 -0.75 4.35 4.62 1up8B1 LEU 259 HB2 0.01 -0.03 0.10 -0.04 1.64 1.68 1up8B1 LEU 259 HB3 0.01 0.09 0.07 -0.04 1.64 1.77 1up8B1 LEU 259 HG 0.01 -0.02 -0.15 -0.04 1.64 1.44 1up8B1 LEU 259 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.83 1up8B1 LEU 259 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 1up8B1 VAL 260 H 0.02 0.19 0.17 -0.55 8.24 8.06 1up8B1 VAL 260 HA 0.03 0.09 0.97 -0.75 4.13 4.47 1up8B1 VAL 260 HB 0.03 -0.01 0.04 -0.04 2.12 2.14 1up8B1 VAL 260 HG13 0.04 0.04 -0.05 -0.04 0.97 0.95 1up8B1 VAL 260 HG23 0.03 0.01 -0.13 -0.04 0.95 0.82 1up8B1 SER 261 H 0.02 0.07 -0.08 -0.55 8.46 7.93 1up8B1 SER 261 HA 0.02 0.19 0.37 -0.75 4.49 4.31 1up8B1 SER 261 HB2 0.01 0.03 -0.38 -0.04 3.95 3.58 1up8B1 SER 261 HB3 0.02 -0.08 -0.05 -0.04 3.93 3.77 1up8B1 PRO 262 HA 0.02 0.11 0.46 -0.51 4.44 4.52 1up8B1 PRO 262 HB2 0.01 0.02 -0.01 -0.04 2.28 2.27 1up8B1 PRO 262 HB3 0.01 0.03 0.14 -0.04 2.02 2.16 1up8B1 PRO 262 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 1up8B1 PRO 262 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 1up8B1 PRO 262 HD2 0.01 0.13 0.20 -0.04 3.68 3.99 1up8B1 PRO 262 HD3 0.01 0.20 0.28 -0.04 3.65 4.10 1up8B1 ASN 263 H 0.02 0.08 -0.64 -0.55 8.53 7.44 1up8B1 ASN 263 HA 0.02 0.20 0.74 -0.75 4.76 4.97 1up8B1 ASN 263 HB2 0.01 0.04 -0.02 -0.04 2.88 2.86 1up8B1 ASN 263 HB3 0.01 -0.01 0.11 -0.04 2.79 2.86 1up8B1 ASN 263 HD21 0.01 0.03 -0.06 -0.04 7.03 6.97 1up8B1 ASN 263 HD22 0.01 0.06 -0.03 -0.04 7.74 7.73 1up8B1 ALA 264 H 0.03 0.52 -0.30 -0.55 8.40 8.10 1up8B1 ALA 264 HA 0.01 0.01 0.32 -0.75 4.34 3.93 1up8B1 ALA 264 HB3 0.07 0.03 0.07 -0.04 1.41 1.53 1up8B1 ALA 265 H 0.05 0.13 -0.44 -0.55 8.40 7.60 1up8B1 ALA 265 HA 0.22 0.08 0.30 -0.75 4.34 4.19 1up8B1 ALA 265 HB3 0.08 0.03 0.01 -0.04 1.41 1.48 1up8B1 ASP 266 H 0.01 0.44 -0.28 -0.55 8.40 8.03 1up8B1 ASP 266 HA -0.00 0.03 0.33 -0.75 4.63 4.23 1up8B1 ASP 266 HB2 -0.02 0.17 0.05 -0.04 2.71 2.86 1up8B1 ASP 266 HB3 -0.02 -0.02 -0.00 -0.04 2.70 2.62 1up8B1 GLU 267 H -0.15 0.35 -0.34 -0.55 8.60 7.92 1up8B1 GLU 267 HA -0.25 0.12 0.40 -0.75 4.29 3.81 1up8B1 GLU 267 HB2 -0.34 0.16 -0.16 -0.04 2.09 1.72 1up8B1 GLU 267 HB3 -0.77 0.10 0.03 -0.04 1.99 1.31 1up8B1 GLU 267 HG2 -1.86 -0.03 -0.38 -0.04 2.34 0.04 1up8B1 GLU 267 HG3 -0.52 0.02 -0.44 -0.04 2.34 1.36 1up8B1 PHE 268 H -0.15 0.44 -0.21 -0.55 8.34 7.86 1up8B1 PHE 268 HA -0.27 0.11 0.58 -0.75 4.62 4.28 1up8B1 PHE 268 HB2 -0.08 0.06 0.07 -0.04 3.15 3.17 1up8B1 PHE 268 HB3 -0.24 -0.02 0.12 -0.04 3.06 2.88 1up8B1 PHE 268 HD2 -0.35 0.02 -0.04 -0.04 7.28 6.87 1up8B1 PHE 268 HE2 0.09 0.00 -0.07 -0.04 7.38 7.36 1up8B1 PHE 268 HZ 0.07 -0.00 -0.06 -0.04 7.32 7.29 1up8B1 ASP 269 H -0.04 0.26 -0.50 -0.55 8.40 7.57 1up8B1 ASP 269 HA 0.01 0.17 0.91 -0.75 4.63 4.96 1up8B1 ASP 269 HB2 0.03 0.00 -0.04 -0.04 2.71 2.67 1up8B1 ASP 269 HB3 0.01 -0.01 0.07 -0.04 2.70 2.73 1up8B1 GLY 270 H -0.08 0.17 -0.21 -0.55 8.43 7.76 1up8B1 GLY 270 HA2 -0.04 0.08 0.02 -0.51 4.01 3.56 1up8B1 GLY 270 HA3 -0.00 0.05 0.22 -0.51 4.01 3.76 1up8B1 GLU 271 H -0.05 0.43 -0.05 -0.55 8.60 8.38 1up8B1 GLU 271 HA 0.00 0.34 1.18 -0.75 4.29 5.06 1up8B1 GLU 271 HB2 -0.02 0.03 0.02 -0.04 2.09 2.09 1up8B1 GLU 271 HB3 -0.00 -0.04 -0.13 -0.04 1.99 1.77 1up8B1 GLU 271 HG2 0.02 -0.03 -0.16 -0.04 2.34 2.12 1up8B1 GLU 271 HG3 0.01 0.05 -0.10 -0.04 2.34 2.26 1up8B1 ILE 272 H 0.01 0.61 0.21 -0.55 8.25 8.53 1up8B1 ILE 272 HA -0.01 -0.02 0.65 -0.75 4.18 4.04 1up8B1 ILE 272 HB -0.00 -0.09 0.07 -0.04 1.89 1.83 1up8B1 ILE 272 HG12 0.00 0.05 -0.10 -0.04 1.49 1.41 1up8B1 ILE 272 HG13 0.01 -0.00 -0.14 -0.04 1.21 1.04 1up8B1 ILE 272 HG23 -0.00 0.03 -0.25 -0.04 0.93 0.67 1up8B1 ILE 272 HD13 0.02 0.01 -0.11 -0.04 0.88 0.75 1up8B1 ALA 273 H 0.01 0.16 0.10 -0.55 8.40 8.12 1up8B1 ALA 273 HA 0.05 0.10 0.56 -0.75 4.34 4.30 1up8B1 ALA 273 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 1up8B1 TYR 274 H 0.14 0.75 0.04 -0.55 8.29 8.68 1up8B1 TYR 274 HA 0.02 0.11 0.70 -0.75 4.56 4.64 1up8B1 TYR 274 HB2 0.02 0.02 -0.28 -0.04 3.06 2.77 1up8B1 TYR 274 HB3 0.01 -0.07 -0.29 -0.04 2.98 2.59 1up8B1 TYR 274 HD2 0.02 0.04 -0.16 -0.04 7.15 7.01 1up8B1 TYR 274 HE2 0.02 0.00 -0.08 -0.04 6.85 6.76 1up8B1 GLY 275 H 0.15 0.21 -0.03 -0.55 8.43 8.21 1up8B1 GLY 275 HA2 0.03 0.05 0.28 -0.51 4.01 3.86 1up8B1 GLY 275 HA3 -0.06 -0.00 0.62 -0.51 4.01 4.06 1up8B1 SER 276 H -0.05 0.11 0.16 -0.55 8.46 8.13 1up8B1 SER 276 HA 0.00 0.16 0.77 -0.75 4.49 4.67 1up8B1 SER 276 HB2 -0.03 -0.00 0.07 -0.04 3.95 3.95 1up8B1 SER 276 HB3 -0.01 0.01 0.15 -0.04 3.93 4.04 1up8B1 ILE 277 H -0.05 0.39 -0.10 -0.55 8.25 7.94 1up8B1 ILE 277 HA 0.00 0.18 0.76 -0.75 4.18 4.37 1up8B1 ILE 277 HB 0.00 -0.08 0.21 -0.04 1.89 1.99 1up8B1 ILE 277 HG12 -0.20 -0.06 0.07 -0.04 1.49 1.26 1up8B1 ILE 277 HG13 -0.09 0.09 -0.05 -0.04 1.21 1.12 1up8B1 ILE 277 HG23 -0.04 -0.02 -0.07 -0.04 0.93 0.76 1up8B1 ILE 277 HD13 -0.12 -0.00 0.01 -0.04 0.88 0.72 1up8B1 THR 278 H 0.06 0.19 0.16 -0.55 8.28 8.14 1up8B1 THR 278 HA 0.12 0.21 0.99 -0.75 4.39 4.96 1up8B1 THR 278 HB 0.04 0.11 -0.11 -0.04 4.32 4.32 1up8B1 THR 278 HG23 0.03 -0.02 -0.32 -0.04 1.22 0.88 1up8B1 ILE 279 H 0.08 0.58 0.22 -0.55 8.25 8.57 1up8B1 ILE 279 HA 0.05 0.13 0.79 -0.75 4.18 4.39 1up8B1 ILE 279 HB -0.02 -0.03 0.07 -0.04 1.89 1.87 1up8B1 ILE 279 HG12 -0.14 0.03 -0.03 -0.04 1.49 1.31 1up8B1 ILE 279 HG13 -0.02 -0.06 -0.29 -0.04 1.21 0.80 1up8B1 ILE 279 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.67 1up8B1 ILE 279 HD13 -0.56 -0.00 -0.12 -0.04 0.88 0.16 1up8B1 SER 280 H 0.03 0.17 0.09 -0.55 8.46 8.20 1up8B1 SER 280 HA 0.03 0.31 1.03 -0.75 4.49 5.11 1up8B1 SER 280 HB2 0.02 0.01 0.00 -0.04 3.95 3.95 1up8B1 SER 280 HB3 0.02 -0.00 0.11 -0.04 3.93 4.02 1up8B1 GLN 281 H 0.04 0.70 0.21 -0.55 8.47 8.87 1up8B1 GLN 281 HA 0.14 0.06 0.37 -0.75 4.36 4.17 1up8B1 GLN 281 HB2 0.05 -0.01 -0.04 -0.04 2.15 2.10 1up8B1 GLN 281 HB3 0.09 0.06 0.03 -0.04 2.02 2.15 1up8B1 GLN 281 HG2 0.04 -0.01 -0.20 -0.04 2.40 2.19 1up8B1 GLN 281 HG3 0.02 0.03 -0.56 -0.04 2.39 1.84 1up8B1 GLN 281 HE21 0.05 0.29 -0.24 -0.04 6.97 7.03 1up8B1 GLN 281 HE22 0.03 0.48 -0.29 -0.04 7.69 7.86 1up8B1 ARG 282 H 0.06 0.01 -0.60 -0.55 8.46 7.38 1up8B1 ARG 282 HA 0.10 0.08 0.11 -0.75 4.34 3.87 1up8B1 ARG 282 HB2 0.04 -0.02 -0.13 -0.04 1.90 1.75 1up8B1 ARG 282 HB3 0.06 -0.03 -0.48 -0.04 1.80 1.30 1up8B1 ARG 282 HG2 0.06 -0.10 -0.28 -0.04 1.67 1.30 1up8B1 ARG 282 HG3 0.04 0.01 -0.14 -0.04 1.67 1.54 1up8B1 ARG 282 HD2 0.03 -0.02 -0.08 -0.04 3.22 3.11 1up8B1 ARG 282 HD3 0.04 0.16 -0.21 -0.04 3.22 3.17 1up8B1 VAL 283 H 0.14 0.59 0.23 -0.55 8.24 8.64 1up8B1 VAL 283 HA 0.07 0.09 0.63 -0.75 4.13 4.18 1up8B1 VAL 283 HB 0.35 0.02 0.05 -0.04 2.12 2.50 1up8B1 VAL 283 HG13 0.21 0.06 -0.00 -0.04 0.97 1.19 1up8B1 VAL 283 HG23 0.18 0.04 0.02 -0.04 0.95 1.15 1up8B1 ARG 284 H 0.02 0.09 0.13 -0.55 8.46 8.15 1up8B1 ARG 284 HA 0.04 0.21 0.66 -0.75 4.34 4.50 1up8B1 ARG 284 HB2 -0.04 -0.03 0.03 -0.04 1.90 1.82 1up8B1 ARG 284 HB3 -0.11 0.03 0.01 -0.04 1.80 1.69 1up8B1 ARG 284 HG2 -0.09 -0.04 0.07 -0.04 1.67 1.57 1up8B1 ARG 284 HG3 -0.22 -0.00 0.01 -0.04 1.67 1.42 1up8B1 ARG 284 HD2 -0.06 0.11 0.08 -0.04 3.22 3.30 1up8B1 ARG 284 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.11 1up8B1 ILE 285 H 0.15 0.29 0.06 -0.55 8.25 8.20 1up8B1 ILE 285 HA 0.17 0.12 0.74 -0.75 4.18 4.46 1up8B1 ILE 285 HB 0.11 0.02 0.02 -0.04 1.89 2.00 1up8B1 ILE 285 HG12 0.09 -0.03 -0.15 -0.04 1.49 1.37 1up8B1 ILE 285 HG13 0.10 0.03 -0.25 -0.04 1.21 1.05 1up8B1 ILE 285 HG23 0.08 -0.00 -0.19 -0.04 0.93 0.77 1up8B1 ILE 285 HD13 0.06 0.02 -0.28 -0.04 0.88 0.65 1up8B1 ALA 286 H 0.21 0.15 0.08 -0.55 8.40 8.29 1up8B1 ALA 286 HA -0.17 0.15 0.65 -0.75 4.34 4.22 1up8B1 ALA 286 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 1up8B1 THR 287 H -0.13 0.42 0.17 -0.55 8.28 8.19 1up8B1 THR 287 HA -0.02 0.02 0.25 -0.75 4.39 3.89 1up8B1 THR 287 HB -0.07 -0.04 0.12 -0.04 4.32 4.29 1up8B1 THR 287 HG23 -0.05 0.04 -0.12 -0.04 1.22 1.05 1up8B1 PRO 288 HA -0.02 -0.00 0.43 -0.51 4.44 4.34 1up8B1 PRO 288 HB2 -0.02 0.01 0.06 -0.04 2.28 2.28 1up8B1 PRO 288 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 1up8B1 PRO 288 HG2 0.00 0.00 0.06 -0.04 2.03 2.05 1up8B1 PRO 288 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 1up8B1 PRO 288 HD2 -0.01 0.07 0.15 -0.04 3.68 3.85 1up8B1 PRO 288 HD3 0.01 0.11 0.11 -0.04 3.65 3.84 1up8B1 GLY 289 H -0.05 0.10 0.11 -0.55 8.43 8.04 1up8B1 GLY 289 HA2 -0.08 -0.02 0.27 -0.51 4.01 3.67 1up8B1 GLY 289 HA3 -0.07 0.07 0.24 -0.51 4.01 3.73 1up8B1 ARG 290 H -0.09 0.37 -0.43 -0.55 8.46 7.77 1up8B1 ARG 290 HA -0.21 0.10 0.82 -0.75 4.34 4.30 1up8B1 ARG 290 HB2 -0.14 0.01 -0.05 -0.04 1.90 1.68 1up8B1 ARG 290 HB3 -0.14 0.02 0.10 -0.04 1.80 1.74 1up8B1 ARG 290 HG2 -0.69 0.08 -0.16 -0.04 1.67 0.85 1up8B1 ARG 290 HG3 -0.28 0.01 0.00 -0.04 1.67 1.36 1up8B1 ARG 290 HD2 -0.13 -0.01 -0.01 -0.04 3.22 3.03 1up8B1 ARG 290 HD3 -0.06 -0.09 0.00 -0.04 3.22 3.03 1up8B1 ASP 291 H -0.26 0.16 0.10 -0.55 8.40 7.86 1up8B1 ASP 291 HA -0.15 0.29 0.75 -0.75 4.63 4.77 1up8B1 ASP 291 HB2 -0.14 -0.05 -0.06 -0.04 2.71 2.41 1up8B1 ASP 291 HB3 -0.09 -0.03 -0.04 -0.04 2.70 2.49 1up8B1 PHE 292 H 0.05 0.54 0.20 -0.55 8.34 8.57 1up8B1 PHE 292 HA -0.05 0.12 0.83 -0.75 4.62 4.76 1up8B1 PHE 292 HB2 -0.05 0.15 -0.31 -0.04 3.15 2.90 1up8B1 PHE 292 HB3 -0.10 -0.04 -0.00 -0.04 3.06 2.88 1up8B1 PHE 292 HD2 0.02 0.06 -0.35 -0.04 7.28 6.97 1up8B1 PHE 292 HE2 0.04 0.13 -0.14 -0.04 7.38 7.37 1up8B1 PHE 292 HZ -0.06 -0.06 -0.08 -0.04 7.32 7.08 1up8B1 MET 293 H 0.03 0.13 0.12 -0.55 8.47 8.21 1up8B1 MET 293 HA 0.01 -0.08 0.30 -0.75 4.52 3.99 1up8B1 MET 293 HB2 0.07 0.20 -0.15 -0.04 2.15 2.23 1up8B1 MET 293 HB3 0.20 -0.04 0.16 -0.04 2.03 2.31 1up8B1 MET 293 HG2 -0.07 -0.05 -0.08 -0.04 2.63 2.39 1up8B1 MET 293 HG3 -0.06 0.03 -0.11 -0.04 2.56 2.38 1up8B1 MET 293 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.06 1up8B1 THR 294 H -0.03 0.05 -0.16 -0.55 8.28 7.58 1up8B1 THR 294 HA -0.06 0.22 0.49 -0.75 4.39 4.30 1up8B1 THR 294 HB -0.07 0.04 0.06 -0.04 4.32 4.31 1up8B1 THR 294 HG23 -0.08 0.02 -0.30 -0.04 1.22 0.82 1up8B1 ASP 295 H -0.01 -0.03 -0.09 -0.55 8.40 7.72 1up8B1 ASP 295 HA -0.02 0.26 0.78 -0.75 4.63 4.89 1up8B1 ASP 295 HB2 -0.01 0.17 0.01 -0.04 2.71 2.83 1up8B1 ASP 295 HB3 -0.00 -0.10 0.11 -0.04 2.70 2.67 1up8B1 LEU 296 H 0.00 0.27 0.08 -0.55 8.37 8.18 1up8B1 LEU 296 HA 0.07 0.11 0.22 -0.75 4.35 3.99 1up8B1 LEU 296 HB2 0.01 0.08 0.09 -0.04 1.64 1.77 1up8B1 LEU 296 HB3 0.05 -0.01 0.10 -0.04 1.64 1.73 1up8B1 LEU 296 HG 0.13 -0.04 -0.20 -0.04 1.64 1.49 1up8B1 LEU 296 HD13 0.10 0.00 -0.01 -0.04 0.93 0.99 1up8B1 LEU 296 HD23 0.07 0.06 0.01 -0.04 0.89 0.99 1up8B1 LYS 297 H 0.06 0.11 -0.15 -0.55 8.42 7.89 1up8B1 LYS 297 HA 0.10 0.16 0.39 -0.75 4.32 4.22 1up8B1 LYS 297 HB2 0.06 -0.05 -0.00 -0.04 1.87 1.84 1up8B1 LYS 297 HB3 0.09 -0.04 -0.26 -0.04 1.79 1.53 1up8B1 LYS 297 HG2 0.07 0.07 -0.04 -0.04 1.46 1.52 1up8B1 LYS 297 HG3 0.06 -0.05 0.01 -0.04 1.46 1.44 1up8B1 LYS 297 HD2 0.04 -0.04 0.01 -0.04 1.69 1.66 1up8B1 LYS 297 HD3 0.06 0.13 -0.06 -0.04 1.68 1.77 1up8B1 LYS 297 HE2 0.05 0.05 0.01 -0.04 2.99 3.06 1up8B1 LYS 297 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 1up8B1 VAL 298 H 0.05 0.11 -0.21 -0.55 8.24 7.64 1up8B1 VAL 298 HA 0.01 0.01 0.48 -0.75 4.13 3.88 1up8B1 VAL 298 HB -0.03 0.01 0.13 -0.04 2.12 2.19 1up8B1 VAL 298 HG13 -0.34 0.03 -0.03 -0.04 0.97 0.60 1up8B1 VAL 298 HG23 0.00 -0.01 0.04 -0.04 0.95 0.94 1up8B1 PHE 299 H 0.16 0.53 -0.12 -0.55 8.34 8.35 1up8B1 PHE 299 HA -0.08 0.06 0.39 -0.75 4.62 4.24 1up8B1 PHE 299 HB2 -0.05 0.08 -0.02 -0.04 3.15 3.11 1up8B1 PHE 299 HB3 -0.02 0.06 0.09 -0.04 3.06 3.15 1up8B1 PHE 299 HD2 -0.04 0.06 -0.06 -0.04 7.28 7.20 1up8B1 PHE 299 HE2 -0.07 -0.01 -0.11 -0.04 7.38 7.15 1up8B1 PHE 299 HZ -0.09 -0.01 -0.04 -0.04 7.32 7.14 1up8B1 LEU 300 H 0.18 0.65 -0.06 -0.55 8.37 8.59 1up8B1 LEU 300 HA -0.21 0.03 0.40 -0.75 4.35 3.82 1up8B1 LEU 300 HB2 0.11 0.02 0.10 -0.04 1.64 1.83 1up8B1 LEU 300 HB3 0.09 0.01 -0.03 -0.04 1.64 1.67 1up8B1 LEU 300 HG 0.29 0.09 0.03 -0.04 1.64 2.00 1up8B1 LEU 300 HD13 0.14 0.02 -0.09 -0.04 0.93 0.96 1up8B1 LEU 300 HD23 0.12 0.01 -0.12 -0.04 0.89 0.86 1up8B1 ASP 301 H 0.02 0.36 -0.36 -0.55 8.40 7.88 1up8B1 ASP 301 HA 0.22 0.04 0.44 -0.75 4.63 4.58 1up8B1 ASP 301 HB2 -0.04 0.15 0.23 -0.04 2.71 3.01 1up8B1 ASP 301 HB3 -0.44 0.00 0.04 -0.04 2.70 2.26 1up8B1 VAL 302 H -0.14 0.45 -0.15 -0.55 8.24 7.85 1up8B1 VAL 302 HA -0.06 0.11 0.45 -0.75 4.13 3.88 1up8B1 VAL 302 HB -0.22 0.08 0.20 -0.04 2.12 2.14 1up8B1 VAL 302 HG13 -0.09 -0.01 -0.11 -0.04 0.97 0.72 1up8B1 VAL 302 HG23 -0.10 0.02 0.03 -0.04 0.95 0.86 1up8B1 GLN 303 H -0.37 0.50 -0.06 -0.55 8.47 8.00 1up8B1 GLN 303 HA -0.29 -0.02 0.46 -0.75 4.36 3.75 1up8B1 GLN 303 HB2 -0.47 0.10 0.10 -0.04 2.15 1.84 1up8B1 GLN 303 HB3 -0.84 -0.02 0.05 -0.04 2.02 1.17 1up8B1 GLN 303 HG2 -1.28 0.13 -0.06 -0.04 2.40 1.15 1up8B1 GLN 303 HG3 -0.73 -0.02 -0.01 -0.04 2.39 1.59 1up8B1 GLN 303 HE21 -0.37 -0.05 -0.07 -0.04 6.97 6.45 1up8B1 GLN 303 HE22 -0.91 0.17 -0.01 -0.04 7.69 6.90 1up8B1 ASP 304 H 0.05 0.32 -0.55 -0.55 8.40 7.67 1up8B1 ASP 304 HA 0.23 0.17 0.63 -0.75 4.63 4.91 1up8B1 ASP 304 HB2 0.41 0.04 0.17 -0.04 2.71 3.29 1up8B1 ASP 304 HB3 0.33 -0.06 0.18 -0.04 2.70 3.11 1up8B1 ALA 305 H 0.16 0.43 -0.40 -0.55 8.40 8.04 1up8B1 ALA 305 HA 0.30 0.06 0.28 -0.75 4.34 4.24 1up8B1 ALA 305 HB3 0.05 0.03 0.15 -0.04 1.41 1.60 1up8B1 ALA 306 H -0.13 0.48 -0.10 -0.55 8.40 8.11 1up8B1 ALA 306 HA -0.54 0.14 0.33 -0.75 4.34 3.52 1up8B1 ALA 306 HB3 -1.21 -0.05 -0.14 -0.04 1.41 -0.03 1up8B1 ASP 307 H -0.23 0.50 0.21 -0.55 8.40 8.33 1up8B1 ASP 307 HA -0.10 0.07 0.57 -0.75 4.63 4.41 1up8B1 ASP 307 HB2 -0.13 0.09 -0.10 -0.04 2.71 2.53 1up8B1 ASP 307 HB3 -0.13 0.01 0.17 -0.04 2.70 2.70 1up8B1 PHE 308 H 0.09 0.36 0.08 -0.55 8.34 8.31 1up8B1 PHE 308 HA -0.19 0.19 0.46 -0.75 4.62 4.33 1up8B1 PHE 308 HB2 -0.14 0.10 -0.14 -0.04 3.15 2.93 1up8B1 PHE 308 HB3 -0.13 -0.16 -0.11 -0.04 3.06 2.62 1up8B1 PHE 308 HD2 -0.50 0.08 -0.09 -0.04 7.28 6.72 1up8B1 PHE 308 HE2 -0.55 -0.02 -0.08 -0.04 7.38 6.69 1up8B1 PHE 308 HZ -0.28 -0.19 -0.11 -0.04 7.32 6.70 1up8B1 ARG 309 H 0.01 0.10 -0.47 -0.55 8.46 7.56 1up8B1 ARG 309 HA 0.09 -0.10 0.25 -0.75 4.34 3.83 1up8B1 ARG 309 HB2 0.01 0.06 0.03 -0.04 1.90 1.95 1up8B1 ARG 309 HB3 0.04 0.03 -0.05 -0.04 1.80 1.78 1up8B1 ARG 309 HG2 0.07 -0.01 -0.02 -0.04 1.67 1.66 1up8B1 ARG 309 HG3 0.04 -0.02 -0.02 -0.04 1.67 1.63 1up8B1 ARG 309 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 1up8B1 ARG 309 HD3 0.05 0.02 -0.03 -0.04 3.22 3.22 1up8B1 GLY 310 H 0.12 0.01 0.19 -0.55 8.43 8.22 1up8B1 GLY 310 HA2 0.11 -0.01 0.32 -0.51 4.01 3.92 1up8B1 GLY 310 HA3 0.07 0.18 0.61 -0.51 4.01 4.36 1up8B1 PHE 311 H 0.22 0.12 0.04 -0.55 8.34 8.17 1up8B1 PHE 311 HA 0.07 0.17 0.39 -0.75 4.62 4.49 1up8B1 PHE 311 HB2 0.15 0.15 -0.01 -0.04 3.15 3.40 1up8B1 PHE 311 HB3 0.03 -0.12 0.06 -0.04 3.06 2.99 1up8B1 PHE 311 HD2 0.14 -0.00 -0.04 -0.04 7.28 7.34 1up8B1 PHE 311 HE2 0.15 -0.01 -0.02 -0.04 7.38 7.46 1up8B1 PHE 311 HZ 0.14 -0.00 -0.01 -0.04 7.32 7.40 1up8B1 GLU 312 H 0.07 -0.09 -0.14 -0.55 8.60 7.89 1up8B1 GLU 312 HA 0.03 0.05 0.41 -0.75 4.29 4.03 1up8B1 GLU 312 HB2 0.07 -0.03 -0.01 -0.04 2.09 2.08 1up8B1 GLU 312 HB3 -0.27 0.13 0.02 -0.04 1.99 1.84 1up8B1 GLU 312 HG2 0.09 0.15 0.07 -0.04 2.34 2.61 1up8B1 GLU 312 HG3 -0.30 0.02 0.05 -0.04 2.34 2.06 1up8B1 SER 313 H -0.11 0.11 0.21 -0.55 8.46 8.13 1up8B1 SER 313 HA -0.04 0.19 0.86 -0.75 4.49 4.75 1up8B1 SER 313 HB2 -0.05 0.03 0.10 -0.04 3.95 3.99 1up8B1 SER 313 HB3 -0.09 0.06 0.07 -0.04 3.93 3.93 1up8B1 TYR 314 H 0.11 0.21 0.18 -0.55 8.29 8.24 1up8B1 TYR 314 HA 0.05 0.11 0.93 -0.75 4.56 4.89 1up8B1 TYR 314 HB2 0.01 -0.04 -0.01 -0.04 3.06 2.98 1up8B1 TYR 314 HB3 0.03 0.12 0.03 -0.04 2.98 3.11 1up8B1 TYR 314 HD2 0.05 -0.01 -0.42 -0.04 7.15 6.73 1up8B1 TYR 314 HE2 0.12 0.03 -0.18 -0.04 6.85 6.77 1up8B1 GLU 315 H 0.14 0.65 0.22 -0.55 8.60 9.06 1up8B1 GLU 315 HA 0.06 0.14 0.88 -0.75 4.29 4.62 1up8B1 GLU 315 HB2 0.07 -0.00 -0.01 -0.04 2.09 2.10 1up8B1 GLU 315 HB3 0.04 0.01 0.12 -0.04 1.99 2.12 1up8B1 GLU 315 HG2 0.05 0.05 -0.16 -0.04 2.34 2.23 1up8B1 GLU 315 HG3 0.03 -0.02 -0.04 -0.04 2.34 2.27 1up8B1 PRO 316 HA 0.03 0.05 0.55 -0.51 4.44 4.56 1up8B1 PRO 316 HB2 0.02 0.00 -0.06 -0.04 2.28 2.21 1up8B1 PRO 316 HB3 0.02 0.00 0.08 -0.04 2.02 2.09 1up8B1 PRO 316 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1up8B1 PRO 316 HG3 0.02 0.04 0.08 -0.04 2.03 2.14 1up8B1 PRO 316 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 1up8B1 PRO 316 HD3 0.03 0.17 0.21 -0.04 3.65 4.02 1up8B1 GLY 317 H 0.02 0.09 0.18 -0.55 8.43 8.17 1up8B1 GLY 317 HA2 0.01 -0.02 0.30 -0.51 4.01 3.80 1up8B1 GLY 317 HA3 0.03 0.09 0.48 -0.51 4.01 4.10 1up8B1 ALA 318 H 0.03 0.30 0.20 -0.55 8.40 8.39 1up8B1 ALA 318 HA 0.05 0.23 0.56 -0.75 4.34 4.44 1up8B1 ALA 318 HB3 0.03 -0.00 -0.41 -0.04 1.41 0.98 1up8B1 ARG 319 H 0.08 0.61 0.18 -0.55 8.46 8.78 1up8B1 ARG 319 HA 0.06 0.11 0.71 -0.75 4.34 4.46 1up8B1 ARG 319 HB2 0.06 -0.02 0.09 -0.04 1.90 1.99 1up8B1 ARG 319 HB3 0.06 0.02 -0.18 -0.04 1.80 1.66 1up8B1 ARG 319 HG2 0.09 -0.00 -0.05 -0.04 1.67 1.67 1up8B1 ARG 319 HG3 0.09 0.28 -0.19 -0.04 1.67 1.81 1up8B1 ARG 319 HD2 0.06 0.01 -0.06 -0.04 3.22 3.19 1up8B1 ARG 319 HD3 0.07 0.01 -0.10 -0.04 3.22 3.16 1up8B1 LEU 320 H 0.06 0.11 0.05 -0.55 8.37 8.05 1up8B1 LEU 320 HA 0.09 0.18 0.53 -0.75 4.35 4.40 1up8B1 LEU 320 HB2 0.06 -0.04 -0.08 -0.04 1.64 1.55 1up8B1 LEU 320 HB3 0.06 0.04 -0.01 -0.04 1.64 1.69 1up8B1 LEU 320 HG 0.05 -0.06 -0.04 -0.04 1.64 1.54 1up8B1 LEU 320 HD13 0.03 -0.01 -0.23 -0.04 0.93 0.69 1up8B1 LEU 320 HD23 0.04 0.05 -0.17 -0.04 0.89 0.77 1up8B1 ILE 321 H 0.10 0.20 0.14 -0.55 8.25 8.13 1up8B1 ILE 321 HA 0.17 -0.00 0.22 -0.75 4.18 3.81 1up8B1 ILE 321 HB 0.05 -0.02 0.10 -0.04 1.89 1.98 1up8B1 ILE 321 HG12 0.23 0.01 -0.05 -0.04 1.49 1.64 1up8B1 ILE 321 HG13 0.16 0.08 0.14 -0.04 1.21 1.56 1up8B1 ILE 321 HG23 0.21 -0.03 -0.25 -0.04 0.93 0.82 1up8B1 ILE 321 HD13 -0.16 0.00 0.00 -0.04 0.88 0.69 1up8B1 ARG 322 H 0.15 0.01 0.19 -0.55 8.46 8.26 1up8B1 ARG 322 HA 0.15 0.15 0.74 -0.75 4.34 4.63 1up8B1 ARG 322 HB2 0.09 0.16 0.05 -0.04 1.90 2.15 1up8B1 ARG 322 HB3 0.07 -0.06 0.07 -0.04 1.80 1.85 1up8B1 ARG 322 HG2 0.06 -0.06 -0.08 -0.04 1.67 1.54 1up8B1 ARG 322 HG3 0.08 0.02 -0.01 -0.04 1.67 1.72 1up8B1 ARG 322 HD2 0.06 0.01 -0.09 -0.04 3.22 3.16 1up8B1 ARG 322 HD3 0.05 -0.02 -0.07 -0.04 3.22 3.15 1up8B1 THR 323 H 0.09 0.03 0.18 -0.55 8.28 8.03 1up8B1 THR 323 HA -0.17 0.26 0.95 -0.75 4.39 4.67 1up8B1 THR 323 HB -0.08 0.22 0.06 -0.04 4.32 4.49 1up8B1 THR 323 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 1up8B1 ILE 324 H -0.36 0.57 0.18 -0.55 8.25 8.09 1up8B1 ILE 324 HA -0.13 0.01 0.50 -0.75 4.18 3.80 1up8B1 ILE 324 HB -0.14 0.09 0.20 -0.04 1.89 2.00 1up8B1 ILE 324 HG12 -0.16 -0.04 0.05 -0.04 1.49 1.30 1up8B1 ILE 324 HG13 -0.51 0.02 0.07 -0.04 1.21 0.75 1up8B1 ILE 324 HG23 -0.06 0.02 -0.12 -0.04 0.93 0.73 1up8B1 ILE 324 HD13 0.10 0.05 0.01 -0.04 0.88 1.00 1up8B1 ARG 325 H -0.04 0.59 0.02 -0.55 8.46 8.49 1up8B1 ARG 325 HA 0.02 0.08 0.34 -0.75 4.34 4.03 1up8B1 ARG 325 HB2 -0.02 0.05 0.07 -0.04 1.90 1.97 1up8B1 ARG 325 HB3 0.02 -0.04 0.05 -0.04 1.80 1.78 1up8B1 ARG 325 HG2 0.08 -0.07 -0.16 -0.04 1.67 1.48 1up8B1 ARG 325 HG3 0.04 0.02 0.04 -0.04 1.67 1.73 1up8B1 ARG 325 HD2 0.02 0.04 -0.15 -0.04 3.22 3.09 1up8B1 ARG 325 HD3 0.03 0.11 -0.11 -0.04 3.22 3.22 1up8B1 ASP 326 H 0.10 0.16 -0.36 -0.55 8.40 7.74 1up8B1 ASP 326 HA 0.18 0.09 0.45 -0.75 4.63 4.59 1up8B1 ASP 326 HB2 0.19 0.25 0.17 -0.04 2.71 3.29 1up8B1 ASP 326 HB3 0.21 0.02 0.03 -0.04 2.70 2.91 1up8B1 LEU 327 H 0.25 0.38 -0.11 -0.55 8.37 8.34 1up8B1 LEU 327 HA 0.23 0.01 0.55 -0.75 4.35 4.39 1up8B1 LEU 327 HB2 0.32 -0.02 0.08 -0.04 1.64 1.98 1up8B1 LEU 327 HB3 0.25 0.15 0.11 -0.04 1.64 2.10 1up8B1 LEU 327 HG 0.14 -0.05 -0.06 -0.04 1.64 1.63 1up8B1 LEU 327 HD13 -0.05 -0.03 -0.01 -0.04 0.93 0.80 1up8B1 LEU 327 HD23 0.16 0.04 -0.02 -0.04 0.89 1.03 1up8B1 ALA 328 H 0.15 0.44 -0.14 -0.55 8.40 8.29 1up8B1 ALA 328 HA 0.15 0.07 0.43 -0.75 4.34 4.23 1up8B1 ALA 328 HB3 -0.00 0.04 0.02 -0.04 1.41 1.43 1up8B1 THR 329 H 0.23 0.53 -0.09 -0.55 8.28 8.41 1up8B1 THR 329 HA 0.31 0.00 0.38 -0.75 4.39 4.33 1up8B1 THR 329 HB 0.26 0.16 0.17 -0.04 4.32 4.86 1up8B1 THR 329 HG23 0.33 -0.00 -0.08 -0.04 1.22 1.43 1up8B1 TRP 330 H 0.39 0.45 -0.29 -0.55 7.97 7.98 1up8B1 TRP 330 HA 0.11 -0.00 0.43 -0.75 4.62 4.41 1up8B1 TRP 330 HB2 0.10 0.11 0.20 -0.04 3.23 3.60 1up8B1 TRP 330 HB3 0.09 0.08 0.11 -0.04 3.23 3.47 1up8B1 TRP 330 HD1 0.06 0.02 0.02 -0.04 7.22 7.29 1up8B1 TRP 330 HE1 0.02 0.09 -0.02 -0.04 10.20 10.25 1up8B1 TRP 330 HE3 0.08 0.08 -0.37 -0.04 7.59 7.33 1up8B1 TRP 330 HZ2 -0.03 0.06 -0.07 -0.04 7.44 7.36 1up8B1 TRP 330 HZ3 0.01 -0.07 -0.06 -0.04 7.13 6.98 1up8B1 TRP 330 HH2 -0.09 -0.17 -0.13 -0.04 7.19 6.76 1up8B1 VAL 331 H 0.36 0.49 -0.23 -0.55 8.24 8.31 1up8B1 VAL 331 HA 0.40 -0.01 0.48 -0.75 4.13 4.25 1up8B1 VAL 331 HB -0.00 -0.08 0.12 -0.04 2.12 2.12 1up8B1 VAL 331 HG13 0.33 0.04 0.04 -0.04 0.97 1.33 1up8B1 VAL 331 HG23 0.15 0.01 -0.19 -0.04 0.95 0.88 1up8B1 HIS 332 H 0.11 0.33 -0.52 -0.55 8.41 7.78 1up8B1 HIS 332 HA -0.54 0.06 0.59 -0.75 4.63 3.98 1up8B1 HIS 332 HB2 -0.44 0.10 0.08 -0.04 3.26 2.96 1up8B1 HIS 332 HB3 -0.94 0.06 0.05 -0.04 3.20 2.32 1up8B1 HIS 332 HD2 -1.06 0.03 0.11 -0.04 6.97 6.02 1up8B1 HIS 332 HE1 -0.25 -0.15 0.02 -0.04 7.75 7.32 1up8B1 PHE 333 H -0.10 0.24 -0.11 -0.55 8.34 7.82 1up8B1 PHE 333 HA -0.12 0.25 0.96 -0.75 4.62 4.95 1up8B1 PHE 333 HB2 -0.20 0.03 0.00 -0.04 3.15 2.94 1up8B1 PHE 333 HB3 -0.18 -0.04 0.09 -0.04 3.06 2.88 1up8B1 PHE 333 HD2 -0.20 0.04 -0.02 -0.04 7.28 7.06 1up8B1 PHE 333 HE2 -0.22 -0.02 -0.05 -0.04 7.38 7.05 1up8B1 PHE 333 HZ -0.38 -0.08 -0.03 -0.04 7.32 6.79 1up8B1 ASP 334 H -0.01 0.17 -0.02 -0.55 8.40 7.99 1up8B1 ASP 334 HA -0.29 0.01 0.34 -0.75 4.63 3.94 1up8B1 ASP 334 HB2 -0.10 -0.16 -0.03 -0.04 2.71 2.38 1up8B1 ASP 334 HB3 -0.52 0.20 0.11 -0.04 2.70 2.45 1up8B1 ALA 335 H -0.15 0.12 0.12 -0.55 8.40 7.94 1up8B1 ALA 335 HA -0.11 0.21 0.66 -0.75 4.34 4.34 1up8B1 ALA 335 HB3 -0.15 0.01 0.16 -0.04 1.41 1.39 1up8B1 LEU 336 H -0.11 0.46 -0.03 -0.55 8.37 8.14 1up8B1 LEU 336 HA -0.11 0.09 0.33 -0.75 4.35 3.90 1up8B1 LEU 336 HB2 -0.25 0.04 -0.20 -0.04 1.64 1.19 1up8B1 LEU 336 HB3 -0.77 -0.03 -0.00 -0.04 1.64 0.80 1up8B1 LEU 336 HG 0.00 -0.01 0.02 -0.04 1.64 1.62 1up8B1 LEU 336 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 1up8B1 LEU 336 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1up8B1 TYR 337 H -0.69 0.27 0.28 -0.55 8.29 7.60 1up8B1 TYR 337 HA 0.35 0.13 0.54 -0.75 4.56 4.83 1up8B1 TYR 337 HB2 0.15 -0.03 0.13 -0.04 3.06 3.26 1up8B1 TYR 337 HB3 0.10 0.07 0.14 -0.04 2.98 3.25 1up8B1 TYR 337 HD2 0.04 -0.01 -0.09 -0.04 7.15 7.06 1up8B1 TYR 337 HE2 0.02 0.01 -0.00 -0.04 6.85 6.83 1up8B1 GLU 338 H 0.03 0.23 -0.78 -0.55 8.60 7.53 1up8B1 GLU 338 HA 0.15 0.05 0.14 -0.75 4.29 3.88 1up8B1 GLU 338 HB2 -0.06 0.08 0.03 -0.04 2.09 2.11 1up8B1 GLU 338 HB3 0.03 -0.04 -0.09 -0.04 1.99 1.85 1up8B1 GLU 338 HG2 0.17 0.04 -0.26 -0.04 2.34 2.25 1up8B1 GLU 338 HG3 0.03 -0.01 -0.08 -0.04 2.34 2.24 1up8B1 ALA 339 H 0.01 0.16 -0.16 -0.55 8.40 7.87 1up8B1 ALA 339 HA 0.08 0.13 0.31 -0.75 4.34 4.11 1up8B1 ALA 339 HB3 -0.64 0.02 0.00 -0.04 1.41 0.74 1up8B1 TYR 340 H -0.59 0.19 -0.32 -0.55 8.29 7.02 1up8B1 TYR 340 HA 0.02 0.05 0.46 -0.75 4.56 4.34 1up8B1 TYR 340 HB2 0.07 0.10 -0.01 -0.04 3.06 3.18 1up8B1 TYR 340 HB3 0.03 0.01 -0.05 -0.04 2.98 2.93 1up8B1 TYR 340 HD2 0.10 0.04 -0.06 -0.04 7.15 7.19 1up8B1 TYR 340 HE2 0.08 0.09 -0.09 -0.04 6.85 6.89 1up8B1 LEU 341 H 0.17 0.61 -0.01 -0.55 8.37 8.59 1up8B1 LEU 341 HA 0.03 0.03 0.50 -0.75 4.35 4.15 1up8B1 LEU 341 HB2 0.05 -0.01 0.03 -0.04 1.64 1.67 1up8B1 LEU 341 HB3 0.16 0.08 0.03 -0.04 1.64 1.88 1up8B1 LEU 341 HG -0.03 0.03 -0.29 -0.04 1.64 1.30 1up8B1 LEU 341 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1up8B1 LEU 341 HD23 0.09 -0.00 -0.06 -0.04 0.89 0.88 1up8B1 ASN 342 H 0.02 0.52 -0.26 -0.55 8.53 8.26 1up8B1 ASN 342 HA -0.05 0.00 0.33 -0.75 4.76 4.28 1up8B1 ASN 342 HB2 0.04 0.13 0.10 -0.04 2.88 3.11 1up8B1 ASN 342 HB3 0.02 0.02 -0.01 -0.04 2.79 2.79 1up8B1 ASN 342 HD21 0.05 -0.06 -0.08 -0.04 7.03 6.89 1up8B1 ASN 342 HD22 0.20 0.04 -0.09 -0.04 7.74 7.85 1up8B1 ALA 343 H -0.04 0.40 -0.13 -0.55 8.40 8.07 1up8B1 ALA 343 HA -0.19 0.05 0.50 -0.75 4.34 3.95 1up8B1 ALA 343 HB3 -0.26 0.01 0.09 -0.04 1.41 1.21 1up8B1 CYS 344 H -0.05 0.65 -0.15 -0.55 8.50 8.41 1up8B1 CYS 344 HA -0.11 -0.02 0.34 -0.75 4.58 4.04 1up8B1 CYS 344 HB2 0.03 0.07 0.12 -0.04 2.97 3.15 1up8B1 CYS 344 HB3 0.02 0.16 0.14 -0.04 2.97 3.24 1up8B1 LEU 345 H -0.03 0.50 -0.29 -0.55 8.37 8.00 1up8B1 LEU 345 HA 0.05 -0.03 0.40 -0.75 4.35 4.01 1up8B1 LEU 345 HB2 -0.03 0.12 0.09 -0.04 1.64 1.77 1up8B1 LEU 345 HB3 0.03 0.05 0.01 -0.04 1.64 1.68 1up8B1 LEU 345 HG 0.00 0.12 0.02 -0.04 1.64 1.74 1up8B1 LEU 345 HD13 -0.20 -0.03 -0.13 -0.04 0.93 0.53 1up8B1 LEU 345 HD23 0.13 -0.03 -0.01 -0.04 0.89 0.94 1up8B1 ILE 346 H -0.06 0.52 -0.12 -0.55 8.25 8.04 1up8B1 ILE 346 HA -0.01 -0.01 0.56 -0.75 4.18 3.97 1up8B1 ILE 346 HB -0.06 0.08 0.17 -0.04 1.89 2.03 1up8B1 ILE 346 HG12 0.02 -0.04 -0.18 -0.04 1.49 1.24 1up8B1 ILE 346 HG13 -0.00 0.03 0.02 -0.04 1.21 1.22 1up8B1 ILE 346 HG23 0.10 -0.02 -0.15 -0.04 0.93 0.81 1up8B1 ILE 346 HD13 0.09 -0.01 -0.07 -0.04 0.88 0.85 1up8B1 LEU 347 H -0.22 0.67 -0.06 -0.55 8.37 8.22 1up8B1 LEU 347 HA -0.14 -0.03 0.37 -0.75 4.35 3.80 1up8B1 LEU 347 HB2 -0.61 0.13 0.08 -0.04 1.64 1.20 1up8B1 LEU 347 HB3 -0.78 -0.02 -0.02 -0.04 1.64 0.78 1up8B1 LEU 347 HG -0.61 0.16 -0.00 -0.04 1.64 1.15 1up8B1 LEU 347 HD13 -0.90 -0.02 -0.13 -0.04 0.93 -0.16 1up8B1 LEU 347 HD23 -0.29 -0.02 -0.05 -0.04 0.89 0.49 1up8B1 LEU 348 H 0.03 0.46 -0.25 -0.55 8.37 8.07 1up8B1 LEU 348 HA 0.15 0.08 0.44 -0.75 4.35 4.26 1up8B1 LEU 348 HB2 0.11 0.09 0.15 -0.04 1.64 1.95 1up8B1 LEU 348 HB3 0.14 -0.08 0.01 -0.04 1.64 1.67 1up8B1 LEU 348 HG 0.34 0.17 0.02 -0.04 1.64 2.13 1up8B1 LEU 348 HD13 0.14 -0.03 -0.07 -0.04 0.93 0.92 1up8B1 LEU 348 HD23 0.35 -0.02 -0.03 -0.04 0.89 1.15 1up8B1 ALA 349 H 0.03 0.51 -0.06 -0.55 8.40 8.33 1up8B1 ALA 349 HA 0.04 0.01 0.41 -0.75 4.34 4.05 1up8B1 ALA 349 HB3 0.02 0.03 0.17 -0.04 1.41 1.60 1up8B1 ASN 350 H 0.01 0.55 -0.12 -0.55 8.53 8.43 1up8B1 ASN 350 HA 0.02 0.02 0.55 -0.75 4.76 4.59 1up8B1 ASN 350 HB2 0.01 0.10 0.07 -0.04 2.88 3.02 1up8B1 ASN 350 HB3 0.03 -0.05 0.14 -0.04 2.79 2.87 1up8B1 ASN 350 HD21 0.02 0.03 0.05 -0.04 7.03 7.09 1up8B1 ASN 350 HD22 0.06 -0.02 0.00 -0.04 7.74 7.74 1up8B1 GLY 351 H 0.02 0.32 -0.80 -0.55 8.43 7.42 1up8B1 GLY 351 HA2 -0.01 0.08 0.27 -0.51 4.01 3.83 1up8B1 GLY 351 HA3 0.00 -0.05 0.34 -0.51 4.01 3.79 1up8B1 VAL 352 H 0.01 0.34 -0.14 -0.55 8.24 7.90 1up8B1 VAL 352 HA 0.02 0.05 0.57 -0.75 4.13 4.02 1up8B1 VAL 352 HB -0.02 0.01 0.09 -0.04 2.12 2.15 1up8B1 VAL 352 HG13 0.08 -0.00 -0.08 -0.04 0.97 0.93 1up8B1 VAL 352 HG23 0.00 -0.02 -0.02 -0.04 0.95 0.87 1up8B1 PRO 353 HA -0.16 0.03 0.48 -0.51 4.44 4.29 1up8B1 PRO 353 HB2 0.03 -0.01 0.05 -0.04 2.28 2.31 1up8B1 PRO 353 HB3 -0.01 0.04 0.13 -0.04 2.02 2.15 1up8B1 PRO 353 HG2 0.02 -0.04 0.14 -0.04 2.03 2.12 1up8B1 PRO 353 HG3 0.00 0.07 0.16 -0.04 2.03 2.21 1up8B1 PRO 353 HD2 0.05 0.01 0.26 -0.04 3.68 3.95 1up8B1 PRO 353 HD3 0.02 0.23 0.35 -0.04 3.65 4.21 1up8B1 PHE 354 H -0.36 0.09 0.16 -0.55 8.34 7.67 1up8B1 PHE 354 HA -0.06 0.04 0.73 -0.75 4.62 4.57 1up8B1 PHE 354 HB2 -0.07 0.00 0.07 -0.04 3.15 3.12 1up8B1 PHE 354 HB3 -0.19 0.13 0.16 -0.04 3.06 3.12 1up8B1 PHE 354 HD2 -0.21 0.05 -0.01 -0.04 7.28 7.06 1up8B1 PHE 354 HE2 -0.17 -0.05 -0.05 -0.04 7.38 7.06 1up8B1 PHE 354 HZ 0.04 -0.12 -0.11 -0.04 7.32 7.10 1up8B1 ASP 355 H 0.06 0.77 0.06 -0.55 8.40 8.74 1up8B1 ASP 355 HA 0.01 -0.01 0.31 -0.75 4.63 4.18 1up8B1 ASP 355 HB2 -0.01 0.30 -0.09 -0.04 2.71 2.87 1up8B1 ASP 355 HB3 -0.23 -0.10 0.15 -0.04 2.70 2.48 1up8B1 PRO 356 HA -0.09 0.14 0.31 -0.51 4.44 4.29 1up8B1 PRO 356 HB2 -0.06 -0.00 0.07 -0.04 2.28 2.25 1up8B1 PRO 356 HB3 -0.03 0.04 0.12 -0.04 2.02 2.11 1up8B1 PRO 356 HG2 -0.06 0.01 0.03 -0.04 2.03 1.97 1up8B1 PRO 356 HG3 -0.01 0.00 0.08 -0.04 2.03 2.06 1up8B1 PRO 356 HD2 -0.04 0.05 0.22 -0.04 3.68 3.87 1up8B1 PRO 356 HD3 -0.00 0.14 0.25 -0.04 3.65 4.00 1up8B1 ASN 357 H -0.27 0.04 -0.32 -0.55 8.53 7.43 1up8B1 ASN 357 HA -0.34 0.16 0.78 -0.75 4.76 4.60 1up8B1 ASN 357 HB2 -0.87 0.03 0.02 -0.04 2.88 2.01 1up8B1 ASN 357 HB3 -1.64 -0.06 0.13 -0.04 2.79 1.18 1up8B1 ASN 357 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 1up8B1 ASN 357 HD22 -0.21 -0.00 -0.01 -0.04 7.74 7.47 1up8B1 LEU 358 H -0.36 0.36 -0.29 -0.55 8.37 7.53 1up8B1 LEU 358 HA -0.62 0.03 0.60 -0.75 4.35 3.61 1up8B1 LEU 358 HB2 -0.38 0.13 0.03 -0.04 1.64 1.38 1up8B1 LEU 358 HB3 -0.69 0.01 0.08 -0.04 1.64 0.99 1up8B1 LEU 358 HG -0.51 0.02 0.06 -0.04 1.64 1.16 1up8B1 LEU 358 HD13 -0.81 -0.03 0.06 -0.04 0.93 0.11 1up8B1 LEU 358 HD23 -1.02 -0.01 -0.09 -0.04 0.89 -0.27 1up8B1 PRO 359 HA -0.55 0.11 0.66 -0.51 4.44 4.15 1up8B1 PRO 359 HB2 -1.64 0.01 -0.11 -0.04 2.28 0.51 1up8B1 PRO 359 HB3 -1.02 0.03 0.06 -0.04 2.02 1.05 1up8B1 PRO 359 HG2 -2.34 -0.03 -0.06 -0.04 2.03 -0.44 1up8B1 PRO 359 HG3 -1.06 0.07 -0.12 -0.04 2.03 0.88 1up8B1 PRO 359 HD2 -2.27 0.06 0.10 -0.04 3.68 1.53 1up8B1 PRO 359 HD3 -1.69 0.11 0.11 -0.04 3.65 2.15 1up8B1 PHE 360 H -0.37 0.12 0.13 -0.55 8.34 7.67 1up8B1 PHE 360 HA -0.04 -0.03 0.30 -0.75 4.62 4.09 1up8B1 PHE 360 HB2 0.01 0.13 -0.26 -0.04 3.15 2.99 1up8B1 PHE 360 HB3 0.01 0.17 -0.03 -0.04 3.06 3.17 1up8B1 PHE 360 HD2 0.06 0.03 -0.10 -0.04 7.28 7.23 1up8B1 PHE 360 HE2 0.07 -0.01 -0.03 -0.04 7.38 7.37 1up8B1 PHE 360 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.26 1up8B1 GLN 361 H -0.05 0.12 -0.27 -0.55 8.47 7.72 1up8B1 GLN 361 HA 0.08 0.15 0.50 -0.75 4.36 4.34 1up8B1 GLN 361 HB2 -0.05 0.02 -0.01 -0.04 2.15 2.08 1up8B1 GLN 361 HB3 0.02 -0.05 0.05 -0.04 2.02 2.00 1up8B1 GLN 361 HG2 -0.15 0.08 -0.43 -0.04 2.40 1.87 1up8B1 GLN 361 HG3 -0.08 0.12 -0.16 -0.04 2.39 2.23 1up8B1 GLN 361 HE21 0.09 0.15 0.04 -0.04 6.97 7.20 1up8B1 GLN 361 HE22 -0.14 0.17 -0.10 -0.04 7.69 7.58 1up8B1 GLN 362 H 0.04 -0.03 -0.20 -0.55 8.47 7.73 1up8B1 GLN 362 HA 0.02 0.09 0.46 -0.75 4.36 4.18 1up8B1 GLN 362 HB2 0.03 -0.02 -0.04 -0.04 2.15 2.09 1up8B1 GLN 362 HB3 0.02 -0.06 0.11 -0.04 2.02 2.05 1up8B1 GLN 362 HG2 -0.00 0.04 0.02 -0.04 2.40 2.41 1up8B1 GLN 362 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.34 1up8B1 GLN 362 HE21 0.01 0.02 -0.01 -0.04 6.97 6.94 1up8B1 GLN 362 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 1up8B1 GLU 363 H 0.02 0.09 0.16 -0.55 8.60 8.33 1up8B1 GLU 363 HA 0.02 0.13 0.50 -0.75 4.29 4.18 1up8B1 GLU 363 HB2 0.02 0.04 0.20 -0.04 2.09 2.30 1up8B1 GLU 363 HB3 0.01 -0.14 0.02 -0.04 1.99 1.85 1up8B1 GLU 363 HG2 0.02 -0.03 0.12 -0.04 2.34 2.40 1up8B1 GLU 363 HG3 0.02 0.10 0.11 -0.04 2.34 2.52 1up8B1 ASP 364 H 0.02 0.18 0.18 -0.55 8.40 8.23 1up8B1 ASP 364 HA 0.02 0.06 0.25 -0.75 4.63 4.20 1up8B1 ASP 364 HB2 0.01 -0.00 0.08 -0.04 2.71 2.76 1up8B1 ASP 364 HB3 -0.00 0.00 -0.02 -0.04 2.70 2.64 1up8B1 LYS 365 H 0.01 0.06 -0.24 -0.55 8.42 7.69 1up8B1 LYS 365 HA 0.01 0.09 0.41 -0.75 4.32 4.07 1up8B1 LYS 365 HB2 0.01 0.05 0.05 -0.04 1.87 1.94 1up8B1 LYS 365 HB3 0.01 -0.02 0.08 -0.04 1.79 1.81 1up8B1 LYS 365 HG2 0.01 -0.11 -0.03 -0.04 1.46 1.29 1up8B1 LYS 365 HG3 0.01 0.08 -0.15 -0.04 1.46 1.35 1up8B1 LYS 365 HD2 0.01 0.03 -0.02 -0.04 1.69 1.66 1up8B1 LYS 365 HD3 0.01 -0.01 0.00 -0.04 1.68 1.63 1up8B1 LYS 365 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 1up8B1 LYS 365 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1up8B1 LEU 366 H 0.02 0.29 -0.36 -0.55 8.37 7.77 1up8B1 LEU 366 HA 0.01 0.13 0.62 -0.75 4.35 4.35 1up8B1 LEU 366 HB2 0.02 0.08 0.08 -0.04 1.64 1.78 1up8B1 LEU 366 HB3 0.02 0.01 0.01 -0.04 1.64 1.64 1up8B1 LEU 366 HG 0.01 -0.11 -0.02 -0.04 1.64 1.49 1up8B1 LEU 366 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1up8B1 LEU 366 HD23 0.01 0.02 -0.06 -0.04 0.89 0.81 1up8B1 ASP 367 H 0.03 0.22 -0.02 -0.55 8.40 8.08 1up8B1 ASP 367 HA 0.05 0.24 0.75 -0.75 4.63 4.92 1up8B1 ASP 367 HB2 0.19 -0.01 0.11 -0.04 2.71 2.96 1up8B1 ASP 367 HB3 0.08 -0.05 -0.05 -0.04 2.70 2.64 1up8B1 ASN 368 H 0.01 0.54 -0.03 -0.55 8.53 8.50 1up8B1 ASN 368 HA -0.02 0.03 0.31 -0.75 4.76 4.33 1up8B1 ASN 368 HB2 -0.02 0.15 -0.06 -0.04 2.88 2.91 1up8B1 ASN 368 HB3 -0.03 -0.08 0.22 -0.04 2.79 2.86 1up8B1 ASN 368 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.93 1up8B1 ASN 368 HD22 -0.00 -0.01 -0.06 -0.04 7.74 7.63 1up8B1 GLN 369 H -0.03 0.10 -0.30 -0.55 8.47 7.70 1up8B1 GLN 369 HA -0.17 0.05 0.83 -0.75 4.36 4.31 1up8B1 GLN 369 HB2 -0.49 0.13 -0.29 -0.04 2.15 1.45 1up8B1 GLN 369 HB3 -0.55 -0.07 -0.03 -0.04 2.02 1.33 1up8B1 GLN 369 HG2 -2.47 -0.08 -0.08 -0.04 2.40 -0.26 1up8B1 GLN 369 HG3 -0.50 0.24 -0.09 -0.04 2.39 2.00 1up8B1 GLN 369 HE21 -0.18 -0.06 0.03 -0.04 6.97 6.72 1up8B1 GLN 369 HE22 -0.28 -0.02 0.02 -0.04 7.69 7.37 1up8B1 ASP 370 H -0.07 0.09 0.12 -0.55 8.40 8.00 1up8B1 ASP 370 HA 0.06 0.28 0.79 -0.75 4.63 5.01 1up8B1 ASP 370 HB2 0.01 -0.05 0.05 -0.04 2.71 2.68 1up8B1 ASP 370 HB3 0.02 -0.02 0.01 -0.04 2.70 2.66 1up8B1 VAL 371 H 0.15 0.20 0.17 -0.55 8.24 8.21 1up8B1 VAL 371 HA 0.16 0.16 0.86 -0.75 4.13 4.55 1up8B1 VAL 371 HB 0.18 0.02 -0.39 -0.04 2.12 1.89 1up8B1 VAL 371 HG13 0.29 0.06 -0.27 -0.04 0.97 1.01 1up8B1 VAL 371 HG23 0.27 -0.00 0.04 -0.04 0.95 1.21 1up8B1 PHE 372 H 0.13 0.19 -0.03 -0.55 8.34 8.08 1up8B1 PHE 372 HA 0.04 -0.07 0.50 -0.75 4.62 4.34 1up8B1 PHE 372 HB2 0.03 0.20 -0.05 -0.04 3.15 3.29 1up8B1 PHE 372 HB3 0.00 -0.04 0.06 -0.04 3.06 3.04 1up8B1 PHE 372 HD2 0.02 0.00 0.06 -0.04 7.28 7.31 1up8B1 PHE 372 HE2 0.01 0.05 -0.02 -0.04 7.38 7.37 1up8B1 PHE 372 HZ 0.00 0.05 -0.03 -0.04 7.32 7.30 1up8B1 VAL 373 H 0.17 0.20 0.11 -0.55 8.24 8.17 1up8B1 VAL 373 HA -0.30 0.04 0.36 -0.75 4.13 3.48 1up8B1 VAL 373 HB -0.04 -0.01 0.10 -0.04 2.12 2.12 1up8B1 VAL 373 HG13 -0.11 0.03 -0.10 -0.04 0.97 0.75 1up8B1 VAL 373 HG23 0.16 0.01 0.06 -0.04 0.95 1.15 1up8B1 ASN 374 H -0.17 0.12 -0.02 -0.55 8.53 7.91 1up8B1 ASN 374 HA -0.70 0.19 0.82 -0.75 4.76 4.32 1up8B1 ASN 374 HB2 -0.51 -0.02 0.07 -0.04 2.88 2.39 1up8B1 ASN 374 HB3 -2.17 0.09 -0.04 -0.04 2.79 0.62 1up8B1 ASN 374 HD21 -0.04 0.04 -0.02 -0.04 7.03 6.97 1up8B1 ASN 374 HD22 -0.09 0.00 -0.01 -0.04 7.74 7.60 1up8B1 PHE 375 H 0.46 0.19 0.04 -0.55 8.34 8.47 1up8B1 PHE 375 HA -0.19 0.06 0.27 -0.75 4.62 4.02 1up8B1 PHE 375 HB2 -0.12 0.13 -0.04 -0.04 3.15 3.08 1up8B1 PHE 375 HB3 -0.40 0.08 0.09 -0.04 3.06 2.79 1up8B1 PHE 375 HD2 -0.34 0.07 -0.14 -0.04 7.28 6.83 1up8B1 PHE 375 HE2 -0.88 0.02 -0.09 -0.04 7.38 6.39 1up8B1 PHE 375 HZ -0.46 -0.03 -0.06 -0.04 7.32 6.72 1up8B1 GLY 376 H 0.03 0.03 -0.62 -0.55 8.43 7.33 1up8B1 GLY 376 HA2 -0.37 0.28 0.62 -0.51 4.01 4.04 1up8B1 GLY 376 HA3 0.04 -0.06 -0.06 -0.51 4.01 3.42 1up8B1 SER 377 H 0.14 0.21 0.10 -0.55 8.46 8.37 1up8B1 SER 377 HA -0.02 0.10 0.20 -0.75 4.49 4.02 1up8B1 SER 377 HB2 0.15 0.04 0.05 -0.04 3.95 4.15 1up8B1 SER 377 HB3 0.30 0.10 0.12 -0.04 3.93 4.41 1up8B1 ALA 378 H -0.64 0.10 -0.13 -0.55 8.40 7.17 1up8B1 ALA 378 HA -0.29 0.06 0.38 -0.75 4.34 3.74 1up8B1 ALA 378 HB3 -0.96 0.01 -0.09 -0.04 1.41 0.33 1up8B1 HIS 379 H -0.22 0.32 -0.28 -0.55 8.41 7.69 1up8B1 HIS 379 HA -0.18 0.07 0.51 -0.75 4.63 4.28 1up8B1 HIS 379 HB2 -0.17 0.06 -0.10 -0.04 3.26 3.01 1up8B1 HIS 379 HB3 -0.05 0.11 0.04 -0.04 3.20 3.26 1up8B1 HIS 379 HD2 -0.01 -0.06 0.10 -0.04 6.97 6.97 1up8B1 HIS 379 HE1 0.09 0.07 -0.01 -0.04 7.75 7.86 1up8B1 VAL 380 H -0.69 0.49 -0.09 -0.55 8.24 7.40 1up8B1 VAL 380 HA -0.84 0.05 0.45 -0.75 4.13 3.04 1up8B1 VAL 380 HB -2.80 0.04 -0.01 -0.04 2.12 -0.69 1up8B1 VAL 380 HG13 -0.38 0.04 -0.06 -0.04 0.97 0.52 1up8B1 VAL 380 HG23 -0.34 -0.00 -0.08 -0.04 0.95 0.49 1up8B1 LEU 381 H -0.25 0.48 -0.23 -0.55 8.37 7.82 1up8B1 LEU 381 HA -0.12 0.01 0.33 -0.75 4.35 3.82 1up8B1 LEU 381 HB2 -0.13 0.09 0.15 -0.04 1.64 1.71 1up8B1 LEU 381 HB3 -0.07 -0.05 -0.02 -0.04 1.64 1.46 1up8B1 LEU 381 HG -0.04 0.06 0.02 -0.04 1.64 1.63 1up8B1 LEU 381 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.76 1up8B1 LEU 381 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1up8B1 SER 382 H -0.14 0.45 -0.22 -0.55 8.46 8.00 1up8B1 SER 382 HA -0.11 0.06 0.70 -0.75 4.49 4.39 1up8B1 SER 382 HB2 -0.07 -0.05 0.08 -0.04 3.95 3.88 1up8B1 SER 382 HB3 -0.07 0.20 0.19 -0.04 3.93 4.20 1up8B1 LEU 383 H -0.12 0.56 -0.04 -0.55 8.37 8.22 1up8B1 LEU 383 HA -0.04 0.00 0.38 -0.75 4.35 3.94 1up8B1 LEU 383 HB2 -0.13 0.25 0.20 -0.04 1.64 1.92 1up8B1 LEU 383 HB3 -0.16 0.02 0.05 -0.04 1.64 1.50 1up8B1 LEU 383 HG -0.11 -0.02 -0.04 -0.04 1.64 1.44 1up8B1 LEU 383 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1up8B1 LEU 383 HD23 -0.11 0.00 -0.05 -0.04 0.89 0.69 1up8B1 VAL 384 H -0.14 0.60 -0.17 -0.55 8.24 7.98 1up8B1 VAL 384 HA -0.06 0.04 0.36 -0.75 4.13 3.71 1up8B1 VAL 384 HB -0.06 0.05 0.05 -0.04 2.12 2.12 1up8B1 VAL 384 HG13 -0.11 0.03 -0.04 -0.04 0.97 0.81 1up8B1 VAL 384 HG23 0.04 0.00 -0.06 -0.04 0.95 0.89 1up8B1 THR 385 H -0.20 0.29 -0.28 -0.55 8.28 7.54 1up8B1 THR 385 HA -0.29 0.04 0.74 -0.75 4.39 4.13 1up8B1 THR 385 HB -0.70 -0.07 0.06 -0.04 4.32 3.57 1up8B1 THR 385 HG23 -0.89 0.00 0.04 -0.04 1.22 0.33 1up8B1 GLU 386 H -0.08 0.56 -0.06 -0.55 8.60 8.48 1up8B1 GLU 386 HA 0.01 0.02 0.30 -0.75 4.29 3.86 1up8B1 GLU 386 HB2 -0.00 -0.06 0.10 -0.04 2.09 2.08 1up8B1 GLU 386 HB3 -0.03 0.09 0.10 -0.04 1.99 2.11 1up8B1 GLU 386 HG2 -0.02 0.13 0.03 -0.04 2.34 2.43 1up8B1 GLU 386 HG3 -0.01 -0.04 -0.22 -0.04 2.34 2.03 1up8B1 VAL 387 H -0.02 0.36 -0.36 -0.55 8.24 7.67 1up8B1 VAL 387 HA -0.01 0.09 0.35 -0.75 4.13 3.81 1up8B1 VAL 387 HB -0.03 -0.06 0.02 -0.04 2.12 2.02 1up8B1 VAL 387 HG13 -0.04 0.04 0.00 -0.04 0.97 0.93 1up8B1 VAL 387 HG23 -0.03 0.05 -0.16 -0.04 0.95 0.76 1up8B1 ALA 388 H 0.05 0.40 -0.45 -0.55 8.40 7.86 1up8B1 ALA 388 HA 0.03 0.03 0.18 -0.75 4.34 3.82 1up8B1 ALA 388 HB3 0.15 0.03 0.09 -0.04 1.41 1.65 1up8B1 THR 389 H 0.05 0.25 -0.05 -0.55 8.28 7.98 1up8B1 THR 389 HA 0.02 0.05 0.46 -0.75 4.39 4.16 1up8B1 THR 389 HB 0.02 0.04 0.03 -0.04 4.32 4.36 1up8B1 THR 389 HG23 0.04 0.00 0.02 -0.04 1.22 1.24 1up8B1 ARG 390 H 0.01 0.21 -0.22 -0.55 8.46 7.90 1up8B1 ARG 390 HA 0.00 0.10 0.62 -0.75 4.34 4.31 1up8B1 ARG 390 HB2 -0.00 0.06 0.08 -0.04 1.90 2.00 1up8B1 ARG 390 HB3 -0.01 0.07 0.01 -0.04 1.80 1.84 1up8B1 ARG 390 HG2 0.00 0.21 0.02 -0.04 1.67 1.86 1up8B1 ARG 390 HG3 0.01 -0.04 0.03 -0.04 1.67 1.62 1up8B1 ARG 390 HD2 0.01 -0.14 0.04 -0.04 3.22 3.09 1up8B1 ARG 390 HD3 0.00 0.05 -0.00 -0.04 3.22 3.23 1up8B1 ALA 391 H -0.00 0.48 -0.14 -0.55 8.40 8.19 1up8B1 ALA 391 HA -0.01 0.08 0.50 -0.75 4.34 4.15 1up8B1 ALA 391 HB3 -0.01 0.00 0.03 -0.04 1.41 1.39 1up8B1 LEU 392 H 0.00 0.48 -0.07 -0.55 8.37 8.24 1up8B1 LEU 392 HA -0.00 -0.04 0.37 -0.75 4.35 3.93 1up8B1 LEU 392 HB2 0.01 0.06 0.16 -0.04 1.64 1.83 1up8B1 LEU 392 HB3 -0.00 -0.01 -0.01 -0.04 1.64 1.57 1up8B1 LEU 392 HG 0.00 0.10 0.05 -0.04 1.64 1.75 1up8B1 LEU 392 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 1up8B1 LEU 392 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 1up8B1 LYS 393 H 0.00 0.48 -0.25 -0.55 8.42 8.10 1up8B1 LYS 393 HA 0.01 -0.00 0.45 -0.75 4.32 4.02 1up8B1 LYS 393 HB2 -0.01 0.11 0.15 -0.04 1.87 2.07 1up8B1 LYS 393 HB3 -0.03 0.07 0.06 -0.04 1.79 1.84 1up8B1 LYS 393 HG2 -0.02 -0.02 0.08 -0.04 1.46 1.47 1up8B1 LYS 393 HG3 -0.00 0.08 0.10 -0.04 1.46 1.60 1up8B1 LYS 393 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 1up8B1 LYS 393 HD3 -0.02 0.14 -0.10 -0.04 1.68 1.66 1up8B1 LYS 393 HE2 -0.00 -0.06 0.00 -0.04 2.99 2.89 1up8B1 LYS 393 HE3 0.01 -0.08 -0.06 -0.04 2.99 2.81 1up8B1 ALA 394 H -0.00 0.36 -0.20 -0.55 8.40 8.02 1up8B1 ALA 394 HA 0.03 0.16 0.55 -0.75 4.34 4.31 1up8B1 ALA 394 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1up8B1 VAL 395 H 0.01 0.50 -0.12 -0.55 8.24 8.08 1up8B1 VAL 395 HA 0.00 0.00 0.37 -0.75 4.13 3.76 1up8B1 VAL 395 HB -0.02 0.08 0.03 -0.04 2.12 2.17 1up8B1 VAL 395 HG13 -0.00 0.03 -0.20 -0.04 0.97 0.75 1up8B1 VAL 395 HG23 -0.06 -0.00 -0.13 -0.04 0.95 0.71 1up8B1 ARG 396 H 0.04 0.51 -0.34 -0.55 8.46 8.12 1up8B1 ARG 396 HA 0.10 0.01 0.52 -0.75 4.34 4.22 1up8B1 ARG 396 HB2 0.06 0.21 0.07 -0.04 1.90 2.20 1up8B1 ARG 396 HB3 0.12 -0.14 -0.06 -0.04 1.80 1.69 1up8B1 ARG 396 HG2 0.02 0.05 0.02 -0.04 1.67 1.73 1up8B1 ARG 396 HG3 0.04 -0.06 0.01 -0.04 1.67 1.62 1up8B1 ARG 396 HD2 0.37 0.01 0.08 -0.04 3.22 3.64 1up8B1 ARG 396 HD3 0.04 -0.07 -0.00 -0.04 3.22 3.15 1up8B1 TYR 397 H 0.17 0.55 -0.14 -0.55 8.29 8.32 1up8B1 TYR 397 HA 0.00 -0.05 0.50 -0.75 4.56 4.26 1up8B1 TYR 397 HB2 -0.04 0.06 0.16 -0.04 3.06 3.20 1up8B1 TYR 397 HB3 -0.02 0.25 0.19 -0.04 2.98 3.36 1up8B1 TYR 397 HD2 -0.05 0.03 -0.01 -0.04 7.15 7.08 1up8B1 TYR 397 HE2 -0.07 0.03 -0.01 -0.04 6.85 6.77 1up8B1 GLN 398 H 0.10 0.42 -0.12 -0.55 8.47 8.33 1up8B1 GLN 398 HA -0.05 0.01 0.51 -0.75 4.36 4.08 1up8B1 GLN 398 HB2 0.02 -0.02 0.20 -0.04 2.15 2.31 1up8B1 GLN 398 HB3 0.18 -0.04 0.07 -0.04 2.02 2.18 1up8B1 GLN 398 HG2 0.11 0.28 0.08 -0.04 2.40 2.82 1up8B1 GLN 398 HG3 0.03 -0.08 -0.03 -0.04 2.39 2.27 1up8B1 GLN 398 HE21 0.15 0.05 0.13 -0.04 6.97 7.26 1up8B1 GLN 398 HE22 0.22 0.20 0.02 -0.04 7.69 8.09 1up8B1 LYS 399 H 0.02 0.62 -0.08 -0.55 8.42 8.43 1up8B1 LYS 399 HA -0.00 0.13 0.35 -0.75 4.32 4.04 1up8B1 LYS 399 HB2 -0.04 0.06 0.21 -0.04 1.87 2.05 1up8B1 LYS 399 HB3 -0.43 -0.04 -0.06 -0.04 1.79 1.21 1up8B1 LYS 399 HG2 -0.02 0.12 -0.29 -0.04 1.46 1.22 1up8B1 LYS 399 HG3 -0.01 -0.12 -0.29 -0.04 1.46 0.99 1up8B1 LYS 399 HD2 -0.02 -0.04 -0.25 -0.04 1.69 1.34 1up8B1 LYS 399 HD3 -0.07 -0.01 -0.10 -0.04 1.68 1.46 1up8B1 LYS 399 HE2 0.07 -0.11 -0.39 -0.04 2.99 2.52 1up8B1 LYS 399 HE3 0.03 -0.15 -0.11 -0.04 2.99 2.72 1up8B1 PHE 400 H 0.10 0.61 0.03 -0.55 8.34 8.53 1up8B1 PHE 400 HA -0.12 0.06 0.64 -0.75 4.62 4.44 1up8B1 PHE 400 HB2 -0.11 0.07 0.17 -0.04 3.15 3.25 1up8B1 PHE 400 HB3 -0.21 0.05 0.02 -0.04 3.06 2.87 1up8B1 PHE 400 HD2 -0.16 0.03 0.07 -0.04 7.28 7.18 1up8B1 PHE 400 HE2 0.14 0.06 -0.02 -0.04 7.38 7.52 1up8B1 PHE 400 HZ 0.30 0.04 0.03 -0.04 7.32 7.65 1up8B1 ASN 401 H -0.06 0.27 0.13 -0.55 8.53 8.32 1up8B1 ASN 401 HA -0.16 0.10 0.51 -0.75 4.76 4.46 1up8B1 ASN 401 HB2 -0.70 0.14 0.13 -0.04 2.88 2.42 1up8B1 ASN 401 HB3 -0.27 -0.04 0.04 -0.04 2.79 2.48 1up8B1 ASN 401 HD21 -0.03 0.10 -0.13 -0.04 7.03 6.93 1up8B1 ASN 401 HD22 -0.05 -0.03 -0.07 -0.04 7.74 7.54 1up8B1 ILE 402 H -0.27 0.26 -0.09 -0.55 8.25 7.61 1up8B1 ILE 402 HA -0.29 0.23 1.10 -0.75 4.18 4.47 1up8B1 ILE 402 HB -0.39 0.02 0.20 -0.04 1.89 1.68 1up8B1 ILE 402 HG12 -0.84 0.10 -0.16 -0.04 1.49 0.55 1up8B1 ILE 402 HG13 -0.37 -0.03 -0.05 -0.04 1.21 0.72 1up8B1 ILE 402 HG23 -0.72 -0.03 -0.26 -0.04 0.93 -0.11 1up8B1 ILE 402 HD13 -0.37 0.05 -0.10 -0.04 0.88 0.42 1up8B1 HIS 403 H 0.00 0.68 0.20 -0.55 8.41 8.75 1up8B1 HIS 403 HA 0.03 0.01 0.37 -0.75 4.63 4.28 1up8B1 HIS 403 HB2 0.18 0.23 0.17 -0.04 3.26 3.81 1up8B1 HIS 403 HB3 0.06 -0.18 0.08 -0.04 3.20 3.11 1up8B1 HIS 403 HD2 0.12 0.11 0.07 -0.04 6.97 7.23 1up8B1 HIS 403 HE1 0.12 0.25 -0.31 -0.04 7.75 7.78 1up8B1 ARG 404 H 0.06 0.41 0.05 -0.55 8.46 8.44 1up8B1 ARG 404 HA 0.06 0.15 0.50 -0.75 4.34 4.29 1up8B1 ARG 404 HB2 0.22 -0.02 0.04 -0.04 1.90 2.09 1up8B1 ARG 404 HB3 0.31 -0.07 0.24 -0.04 1.80 2.25 1up8B1 ARG 404 HG2 0.02 0.03 0.20 -0.04 1.67 1.87 1up8B1 ARG 404 HG3 0.02 -0.00 -0.22 -0.04 1.67 1.42 1up8B1 ARG 404 HD2 0.11 -0.08 0.03 -0.04 3.22 3.24 1up8B1 ARG 404 HD3 -0.18 0.14 0.05 -0.04 3.22 3.19 1up8B1 ARG 405 H 0.15 0.06 -0.03 -0.55 8.46 8.09 1up8B1 ARG 405 HA 0.11 0.20 0.61 -0.75 4.34 4.50 1up8B1 ARG 405 HB2 0.04 0.02 0.08 -0.04 1.90 1.99 1up8B1 ARG 405 HB3 0.17 -0.16 0.14 -0.04 1.80 1.91 1up8B1 ARG 405 HG2 0.11 0.23 -0.08 -0.04 1.67 1.89 1up8B1 ARG 405 HG3 -0.06 0.01 0.06 -0.04 1.67 1.64 1up8B1 ARG 405 HD2 -0.11 -0.04 -0.04 -0.04 3.22 2.99 1up8B1 ARG 405 HD3 0.23 -0.03 -0.10 -0.04 3.22 3.28 1up8B1 LEU 406 H 0.13 0.42 0.11 -0.55 8.37 8.49 1up8B1 LEU 406 HA 0.23 -0.01 0.38 -0.75 4.35 4.21 1up8B1 LEU 406 HB2 0.08 -0.02 -0.05 -0.04 1.64 1.61 1up8B1 LEU 406 HB3 0.09 0.07 -0.41 -0.04 1.64 1.35 1up8B1 LEU 406 HG 0.15 0.01 -0.31 -0.04 1.64 1.45 1up8B1 LEU 406 HD13 0.01 0.01 -0.08 -0.04 0.93 0.84 1up8B1 LEU 406 HD23 0.08 -0.00 0.03 -0.04 0.89 0.95 1up8B1 ARG 407 H 0.17 0.08 0.19 -0.55 8.46 8.35 1up8B1 ARG 407 HA 0.07 0.18 0.58 -0.75 4.34 4.41 1up8B1 ARG 407 HB2 0.04 -0.09 0.19 -0.04 1.90 1.99 1up8B1 ARG 407 HB3 -0.06 0.02 0.16 -0.04 1.80 1.87 1up8B1 ARG 407 HG2 0.18 -0.09 0.08 -0.04 1.67 1.81 1up8B1 ARG 407 HG3 0.08 0.09 0.10 -0.04 1.67 1.90 1up8B1 ARG 407 HD2 -0.22 0.09 0.20 -0.04 3.22 3.24 1up8B1 ARG 407 HD3 -0.12 -0.10 0.12 -0.04 3.22 3.09 1up8B1 PRO 408 HA -0.11 -0.01 0.34 -0.51 4.44 4.15 1up8B1 PRO 408 HB2 -0.28 0.36 -0.01 -0.04 2.28 2.30 1up8B1 PRO 408 HB3 -0.40 -0.01 -0.03 -0.04 2.02 1.54 1up8B1 PRO 408 HG2 -0.49 0.05 -0.50 -0.04 2.03 1.04 1up8B1 PRO 408 HG3 -1.62 -0.08 -0.24 -0.04 2.03 0.05 1up8B1 PRO 408 HD2 -0.28 0.25 0.07 -0.04 3.68 3.68 1up8B1 PRO 408 HD3 -0.35 0.12 0.11 -0.04 3.65 3.49 1up8B1 GLU 409 H -0.08 0.17 -0.23 -0.55 8.60 7.91 1up8B1 GLU 409 HA -0.02 0.11 0.43 -0.75 4.29 4.05 1up8B1 GLU 409 HB2 0.24 0.05 0.06 -0.04 2.09 2.40 1up8B1 GLU 409 HB3 -0.01 0.11 0.10 -0.04 1.99 2.16 1up8B1 GLU 409 HG2 -0.00 -0.18 0.04 -0.04 2.34 2.16 1up8B1 GLU 409 HG3 0.03 0.03 -0.10 -0.04 2.34 2.26 1up8B1 ALA 410 H 0.05 0.25 -0.20 -0.55 8.40 7.96 1up8B1 ALA 410 HA 0.24 0.06 0.44 -0.75 4.34 4.33 1up8B1 ALA 410 HB3 0.01 0.04 0.09 -0.04 1.41 1.52 1up8B1 THR 411 H 0.08 0.34 -0.16 -0.55 8.28 7.98 1up8B1 THR 411 HA 0.01 0.01 0.44 -0.75 4.39 4.09 1up8B1 THR 411 HB 0.12 0.17 0.09 -0.04 4.32 4.66 1up8B1 THR 411 HG23 0.09 -0.02 -0.06 -0.04 1.22 1.18 1up8B1 GLY 412 H 0.00 0.52 -0.26 -0.55 8.43 8.15 1up8B1 GLY 412 HA2 0.09 0.03 0.41 -0.51 4.01 4.04 1up8B1 GLY 412 HA3 -0.05 0.02 0.35 -0.51 4.01 3.81 1up8B1 GLY 413 H -0.11 0.67 0.02 -0.55 8.43 8.47 1up8B1 GLY 413 HA2 -0.43 -0.06 0.47 -0.51 4.01 3.47 1up8B1 GLY 413 HA3 -0.14 0.11 0.31 -0.51 4.01 3.78 1up8B1 LEU 414 H -0.06 0.44 -0.30 -0.55 8.37 7.90 1up8B1 LEU 414 HA -0.08 0.04 0.24 -0.75 4.35 3.79 1up8B1 LEU 414 HB2 -0.10 0.08 0.10 -0.04 1.64 1.68 1up8B1 LEU 414 HB3 -0.28 -0.11 0.02 -0.04 1.64 1.22 1up8B1 LEU 414 HG -0.18 0.27 0.02 -0.04 1.64 1.72 1up8B1 LEU 414 HD13 -0.24 0.00 -0.07 -0.04 0.93 0.58 1up8B1 LEU 414 HD23 -0.89 -0.01 -0.06 -0.04 0.89 -0.10 1up8B1 ILE 415 H 0.02 0.52 -0.09 -0.55 8.25 8.15 1up8B1 ILE 415 HA 0.02 -0.01 0.44 -0.75 4.18 3.87 1up8B1 ILE 415 HB 0.09 0.15 0.20 -0.04 1.89 2.29 1up8B1 ILE 415 HG12 0.01 -0.07 0.00 -0.04 1.49 1.40 1up8B1 ILE 415 HG13 0.03 -0.01 0.05 -0.04 1.21 1.24 1up8B1 ILE 415 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1up8B1 ILE 415 HD13 0.12 -0.01 -0.09 -0.04 0.88 0.86 1up8B1 SER 416 H 0.04 0.66 -0.16 -0.55 8.46 8.46 1up8B1 SER 416 HA 0.17 -0.01 0.34 -0.75 4.49 4.24 1up8B1 SER 416 HB2 0.06 0.12 -0.20 -0.04 3.95 3.89 1up8B1 SER 416 HB3 -0.01 0.11 0.08 -0.04 3.93 4.07 1up8B1 VAL 417 H 0.10 0.65 -0.01 -0.55 8.24 8.42 1up8B1 VAL 417 HA 0.08 -0.02 0.46 -0.75 4.13 3.90 1up8B1 VAL 417 HB 0.40 0.09 0.09 -0.04 2.12 2.66 1up8B1 VAL 417 HG13 0.03 -0.03 -0.03 -0.04 0.97 0.90 1up8B1 VAL 417 HG23 0.16 0.06 0.08 -0.04 0.95 1.21 1up8B1 ASN 418 H 0.12 0.47 -0.35 -0.55 8.53 8.23 1up8B1 ASN 418 HA -0.01 -0.01 0.46 -0.75 4.76 4.45 1up8B1 ASN 418 HB2 0.12 0.10 0.13 -0.04 2.88 3.20 1up8B1 ASN 418 HB3 0.05 0.08 0.20 -0.04 2.79 3.09 1up8B1 ASN 418 HD21 -0.01 -0.15 -0.15 -0.04 7.03 6.68 1up8B1 ASN 418 HD22 0.04 0.29 -0.10 -0.04 7.74 7.93 1up8B1 LYS 419 H -0.05 0.67 0.05 -0.55 8.42 8.53 1up8B1 LYS 419 HA -0.13 0.01 0.48 -0.75 4.32 3.93 1up8B1 LYS 419 HB2 -0.32 0.07 0.13 -0.04 1.87 1.70 1up8B1 LYS 419 HB3 -0.46 0.01 0.10 -0.04 1.79 1.41 1up8B1 LYS 419 HG2 -0.54 -0.02 -0.15 -0.04 1.46 0.70 1up8B1 LYS 419 HG3 -0.31 -0.02 0.03 -0.04 1.46 1.12 1up8B1 LYS 419 HD2 -0.48 0.02 -0.02 -0.04 1.69 1.17 1up8B1 LYS 419 HD3 -1.53 -0.00 -0.05 -0.04 1.68 0.06 1up8B1 LYS 419 HE2 -0.49 -0.02 -0.08 -0.04 2.99 2.36 1up8B1 LYS 419 HE3 -0.65 -0.01 -0.08 -0.04 2.99 2.21 1up8B1 ILE 420 H 0.06 0.60 -0.03 -0.55 8.25 8.32 1up8B1 ILE 420 HA 0.11 0.01 0.48 -0.75 4.18 4.02 1up8B1 ILE 420 HB 0.08 0.09 0.11 -0.04 1.89 2.13 1up8B1 ILE 420 HG12 0.22 -0.03 -0.00 -0.04 1.49 1.64 1up8B1 ILE 420 HG13 0.39 -0.01 0.04 -0.04 1.21 1.58 1up8B1 ILE 420 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 1up8B1 ILE 420 HD13 0.09 -0.01 -0.05 -0.04 0.88 0.87 1up8B1 ALA 421 H 0.00 0.45 -0.26 -0.55 8.40 8.04 1up8B1 ALA 421 HA -0.01 -0.01 0.39 -0.75 4.34 3.96 1up8B1 ALA 421 HB3 -0.05 -0.01 0.02 -0.04 1.41 1.33 1up8B1 ALA 422 H -0.03 0.52 -0.09 -0.55 8.40 8.25 1up8B1 ALA 422 HA -0.03 0.09 0.50 -0.75 4.34 4.15 1up8B1 ALA 422 HB3 -0.05 -0.00 0.13 -0.04 1.41 1.45 1up8B1 GLN 423 H -0.01 0.44 -0.25 -0.55 8.47 8.10 1up8B1 GLN 423 HA -0.01 0.02 0.53 -0.75 4.36 4.15 1up8B1 GLN 423 HB2 0.02 0.17 0.14 -0.04 2.15 2.45 1up8B1 GLN 423 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 1up8B1 GLN 423 HG2 0.01 -0.06 0.05 -0.04 2.40 2.36 1up8B1 GLN 423 HG3 -0.02 0.04 0.04 -0.04 2.39 2.41 1up8B1 GLN 423 HE21 0.21 -0.04 -0.06 -0.04 6.97 7.04 1up8B1 GLN 423 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.60 1up8B1 LYS 424 H -0.00 0.35 -0.33 -0.55 8.42 7.89 1up8B1 LYS 424 HA -0.00 0.09 0.70 -0.75 4.32 4.35 1up8B1 LYS 424 HB2 -0.01 0.13 0.14 -0.04 1.87 2.09 1up8B1 LYS 424 HB3 -0.01 -0.06 0.14 -0.04 1.79 1.82 1up8B1 LYS 424 HG2 0.00 -0.06 0.04 -0.04 1.46 1.40 1up8B1 LYS 424 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.36 1up8B1 LYS 424 HD2 0.00 0.03 0.00 -0.04 1.69 1.69 1up8B1 LYS 424 HD3 0.00 -0.07 -0.01 -0.04 1.68 1.56 1up8B1 LYS 424 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1up8B1 LYS 424 HE3 0.02 0.23 0.00 -0.04 2.99 3.21 1up8B1 GLY 425 H -0.01 0.44 -0.57 -0.55 8.43 7.74 1up8B1 GLY 425 HA2 -0.02 0.05 0.30 -0.51 4.01 3.83 1up8B1 GLY 425 HA3 -0.01 -0.02 0.42 -0.51 4.01 3.89 1up8B1 GLU 426 H -0.02 0.50 -0.05 -0.55 8.60 8.48 1up8B1 GLU 426 HA -0.03 0.11 0.77 -0.75 4.29 4.39 1up8B1 GLU 426 HB2 -0.02 0.08 -0.18 -0.04 2.09 1.93 1up8B1 GLU 426 HB3 -0.04 -0.08 -0.17 -0.04 1.99 1.66 1up8B1 GLU 426 HG2 -0.04 -0.05 -0.08 -0.04 2.34 2.13 1up8B1 GLU 426 HG3 -0.03 -0.01 0.08 -0.04 2.34 2.33 1up8B1 SER 427 H -0.04 0.17 0.04 -0.55 8.46 8.08 1up8B1 SER 427 HA -0.05 0.20 0.81 -0.75 4.49 4.69 1up8B1 SER 427 HB2 -0.03 0.04 -0.05 -0.04 3.95 3.86 1up8B1 SER 427 HB3 -0.04 -0.00 0.12 -0.04 3.93 3.97 1up8B1 ILE 428 H -0.09 0.34 0.09 -0.55 8.25 8.04 1up8B1 ILE 428 HA -0.25 0.15 0.85 -0.75 4.18 4.19 1up8B1 ILE 428 HB -0.27 0.08 -0.11 -0.04 1.89 1.55 1up8B1 ILE 428 HG12 -0.13 -0.04 -0.44 -0.04 1.49 0.84 1up8B1 ILE 428 HG13 -0.16 0.03 -0.12 -0.04 1.21 0.91 1up8B1 ILE 428 HG23 -0.95 -0.01 -0.06 -0.04 0.93 -0.13 1up8B1 ILE 428 HD13 -0.15 0.05 -0.10 -0.04 0.88 0.64 1up8B1 PHE 429 H -0.37 0.14 0.07 -0.55 8.34 7.62 1up8B1 PHE 429 HA -0.07 0.00 0.32 -0.75 4.62 4.11 1up8B1 PHE 429 HB2 -0.04 0.20 0.13 -0.04 3.15 3.40 1up8B1 PHE 429 HB3 -0.07 -0.10 0.09 -0.04 3.06 2.94 1up8B1 PHE 429 HD2 -0.02 0.06 -0.01 -0.04 7.28 7.27 1up8B1 PHE 429 HE2 0.02 0.08 -0.05 -0.04 7.38 7.39 1up8B1 PHE 429 HZ 0.05 -0.07 -0.27 -0.04 7.32 6.99 1up8B1 PRO 430 HA -0.01 0.13 0.28 -0.51 4.44 4.33 1up8B1 PRO 430 HB2 -0.02 0.04 -0.06 -0.04 2.28 2.19 1up8B1 PRO 430 HB3 -0.02 0.08 0.01 -0.04 2.02 2.06 1up8B1 PRO 430 HG2 -0.02 -0.00 0.01 -0.04 2.03 1.97 1up8B1 PRO 430 HG3 -0.01 0.13 -0.00 -0.04 2.03 2.10 1up8B1 PRO 430 HD2 0.01 0.05 0.12 -0.04 3.68 3.82 1up8B1 PRO 430 HD3 -0.04 0.19 -0.15 -0.04 3.65 3.61 1up8B1 GLU 431 H -0.07 0.09 -0.46 -0.55 8.60 7.62 1up8B1 GLU 431 HA -0.11 0.06 0.30 -0.75 4.29 3.79 1up8B1 GLU 431 HB2 -0.27 0.04 -0.09 -0.04 2.09 1.74 1up8B1 GLU 431 HB3 -0.42 -0.05 -0.04 -0.04 1.99 1.44 1up8B1 GLU 431 HG2 -1.70 -0.03 -0.01 -0.04 2.34 0.56 1up8B1 GLU 431 HG3 -0.40 0.04 -0.00 -0.04 2.34 1.94 1up8B1 VAL 432 H -0.02 0.50 -0.39 -0.55 8.24 7.79 1up8B1 VAL 432 HA -0.03 0.23 0.94 -0.75 4.13 4.51 1up8B1 VAL 432 HB -0.01 -0.08 0.15 -0.04 2.12 2.14 1up8B1 VAL 432 HG13 -0.05 -0.00 -0.12 -0.04 0.97 0.76 1up8B1 VAL 432 HG23 0.03 0.05 -0.18 -0.04 0.95 0.81 1up8B1 ASP 433 H -0.02 0.64 -0.20 -0.55 8.40 8.27 1up8B1 ASP 433 HA -0.02 0.07 0.38 -0.75 4.63 4.31 1up8B1 ASP 433 HB2 -0.02 0.12 0.15 -0.04 2.71 2.92 1up8B1 ASP 433 HB3 -0.02 -0.02 -0.04 -0.04 2.70 2.58 1up8B1 LEU 434 H -0.02 0.16 -0.27 -0.55 8.37 7.70 1up8B1 LEU 434 HA -0.02 0.11 0.43 -0.75 4.35 4.11 1up8B1 LEU 434 HB2 -0.01 0.03 0.06 -0.04 1.64 1.67 1up8B1 LEU 434 HB3 -0.01 0.03 0.03 -0.04 1.64 1.65 1up8B1 LEU 434 HG -0.01 -0.03 -0.16 -0.04 1.64 1.40 1up8B1 LEU 434 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 1up8B1 LEU 434 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.75 1up8B1 ALA 435 H -0.02 0.15 -0.13 -0.55 8.40 7.86 1up8B1 ALA 435 HA -0.01 0.03 0.50 -0.75 4.34 4.11 1up8B1 ALA 435 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 1up8B1 VAL 436 H -0.03 0.52 -0.17 -0.55 8.24 8.02 1up8B1 VAL 436 HA -0.09 0.02 0.30 -0.75 4.13 3.60 1up8B1 VAL 436 HB -0.05 0.09 0.10 -0.04 2.12 2.22 1up8B1 VAL 436 HG13 -0.12 -0.01 -0.13 -0.04 0.97 0.68 1up8B1 VAL 436 HG23 -0.06 0.01 0.02 -0.04 0.95 0.89 1up8B1 GLU 437 H -0.04 0.39 -0.27 -0.55 8.60 8.14 1up8B1 GLU 437 HA -0.04 0.05 0.46 -0.75 4.29 4.00 1up8B1 GLU 437 HB2 -0.03 0.07 0.12 -0.04 2.09 2.21 1up8B1 GLU 437 HB3 -0.02 0.03 0.13 -0.04 1.99 2.09 1up8B1 GLU 437 HG2 -0.02 -0.02 0.10 -0.04 2.34 2.35 1up8B1 GLU 437 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.26 1up8B1 GLU 438 H -0.03 0.41 -0.14 -0.55 8.60 8.30 1up8B1 GLU 438 HA -0.02 0.16 0.68 -0.75 4.29 4.36 1up8B1 GLU 438 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 1up8B1 GLU 438 HB3 -0.00 -0.02 0.11 -0.04 1.99 2.04 1up8B1 GLU 438 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.28 1up8B1 GLU 438 HG3 -0.01 0.09 0.04 -0.04 2.34 2.42 1up8B1 LEU 439 H -0.05 0.44 -0.19 -0.55 8.37 8.02 1up8B1 LEU 439 HA -0.04 0.15 0.79 -0.75 4.35 4.50 1up8B1 LEU 439 HB2 -0.10 0.13 0.08 -0.04 1.64 1.71 1up8B1 LEU 439 HB3 -0.09 -0.12 0.17 -0.04 1.64 1.56 1up8B1 LEU 439 HG -0.02 0.11 0.06 -0.04 1.64 1.74 1up8B1 LEU 439 HD13 0.01 0.00 -0.02 -0.04 0.93 0.89 1up8B1 LEU 439 HD23 0.00 0.02 -0.22 -0.04 0.89 0.65 1up8B1 GLY 440 H -0.04 0.28 -0.35 -0.55 8.43 7.78 1up8B1 GLY 440 HA2 -0.07 0.09 0.39 -0.51 4.01 3.91 1up8B1 GLY 440 HA3 -0.03 0.11 0.27 -0.51 4.01 3.85 1up8B1 ASP 441 H 0.03 0.18 -0.10 -0.55 8.40 7.96 1up8B1 ASP 441 HA 0.08 0.07 0.41 -0.75 4.63 4.44 1up8B1 ASP 441 HB2 0.18 0.01 0.06 -0.04 2.71 2.91 1up8B1 ASP 441 HB3 0.35 0.02 0.01 -0.04 2.70 3.04 1up8B1 ILE 442 H 0.08 0.11 -0.21 -0.55 8.25 7.68 1up8B1 ILE 442 HA 0.28 0.05 0.46 -0.75 4.18 4.22 1up8B1 ILE 442 HB -0.05 0.09 0.14 -0.04 1.89 2.04 1up8B1 ILE 442 HG12 0.10 0.01 -0.00 -0.04 1.49 1.55 1up8B1 ILE 442 HG13 -0.00 -0.08 0.03 -0.04 1.21 1.12 1up8B1 ILE 442 HG23 0.01 0.01 -0.09 -0.04 0.93 0.83 1up8B1 ILE 442 HD13 -0.03 0.03 0.01 -0.04 0.88 0.85 1up8B1 LEU 443 H -0.07 0.73 -0.02 -0.55 8.37 8.46 1up8B1 LEU 443 HA -0.10 0.02 0.38 -0.75 4.35 3.90 1up8B1 LEU 443 HB2 -0.12 0.07 0.08 -0.04 1.64 1.63 1up8B1 LEU 443 HB3 -0.05 -0.06 0.03 -0.04 1.64 1.52 1up8B1 LEU 443 HG -0.24 0.13 0.03 -0.04 1.64 1.51 1up8B1 LEU 443 HD13 -0.21 -0.01 -0.10 -0.04 0.93 0.57 1up8B1 LEU 443 HD23 -0.46 -0.01 -0.03 -0.04 0.89 0.34 1up8B1 GLU 444 H 0.05 0.60 -0.12 -0.55 8.60 8.58 1up8B1 GLU 444 HA 0.16 0.01 0.54 -0.75 4.29 4.25 1up8B1 GLU 444 HB2 0.04 0.08 0.10 -0.04 2.09 2.26 1up8B1 GLU 444 HB3 0.04 -0.06 0.07 -0.04 1.99 2.00 1up8B1 GLU 444 HG2 0.03 0.24 0.03 -0.04 2.34 2.60 1up8B1 GLU 444 HG3 0.03 -0.06 0.00 -0.04 2.34 2.28 1up8B1 LYS 445 H 0.05 0.45 -0.17 -0.55 8.42 8.20 1up8B1 LYS 445 HA -0.02 0.00 0.53 -0.75 4.32 4.08 1up8B1 LYS 445 HB2 0.08 0.16 0.20 -0.04 1.87 2.27 1up8B1 LYS 445 HB3 0.02 -0.04 0.05 -0.04 1.79 1.78 1up8B1 LYS 445 HG2 -0.12 -0.05 0.05 -0.04 1.46 1.30 1up8B1 LYS 445 HG3 -0.10 0.07 0.06 -0.04 1.46 1.46 1up8B1 LYS 445 HD2 -0.26 0.01 -0.01 -0.04 1.69 1.38 1up8B1 LYS 445 HD3 -0.14 -0.01 0.01 -0.04 1.68 1.49 1up8B1 LYS 445 HE2 -0.66 0.01 -0.02 -0.04 2.99 2.27 1up8B1 LYS 445 HE3 -1.99 -0.03 -0.03 -0.04 2.99 0.90 1up8B1 ALA 446 H 0.06 0.46 -0.06 -0.55 8.40 8.32 1up8B1 ALA 446 HA 0.06 0.01 0.53 -0.75 4.34 4.19 1up8B1 ALA 446 HB3 0.15 0.04 0.07 -0.04 1.41 1.64 1up8B1 GLU 447 H 0.04 0.55 -0.05 -0.55 8.60 8.60 1up8B1 GLU 447 HA -0.25 0.30 0.64 -0.75 4.29 4.22 1up8B1 GLU 447 HB2 -0.23 0.08 0.12 -0.04 2.09 2.03 1up8B1 GLU 447 HB3 -0.07 0.06 0.12 -0.04 1.99 2.06 1up8B1 GLU 447 HG2 -0.43 -0.09 0.11 -0.04 2.34 1.89 1up8B1 GLU 447 HG3 -1.07 -0.06 -0.07 -0.04 2.34 1.10 1up8B1 ILE 448 H -0.04 0.46 -0.13 -0.55 8.25 8.00 1up8B1 ILE 448 HA -0.06 0.02 0.53 -0.75 4.18 3.91 1up8B1 ILE 448 HB -0.04 0.12 0.21 -0.04 1.89 2.14 1up8B1 ILE 448 HG12 -0.04 -0.05 0.05 -0.04 1.49 1.42 1up8B1 ILE 448 HG13 -0.03 -0.03 0.05 -0.04 1.21 1.15 1up8B1 ILE 448 HG23 -0.05 -0.02 -0.06 -0.04 0.93 0.77 1up8B1 ILE 448 HD13 -0.02 0.04 0.01 -0.04 0.88 0.87 1up8B1 SER 449 H -0.04 0.53 -0.09 -0.55 8.46 8.31 1up8B1 SER 449 HA -0.06 -0.02 0.36 -0.75 4.49 4.02 1up8B1 SER 449 HB2 -0.04 -0.02 0.14 -0.04 3.95 3.99 1up8B1 SER 449 HB3 -0.02 0.11 0.23 -0.04 3.93 4.20 1up8B1 ASN 450 H -0.07 0.68 -0.12 -0.55 8.53 8.48 1up8B1 ASN 450 HA -0.07 -0.04 0.42 -0.75 4.76 4.31 1up8B1 ASN 450 HB2 -0.12 0.19 0.27 -0.04 2.88 3.18 1up8B1 ASN 450 HB3 -0.10 -0.07 0.07 -0.04 2.79 2.64 1up8B1 ASN 450 HD21 0.01 0.39 -0.16 -0.04 7.03 7.23 1up8B1 ASN 450 HD22 -0.09 0.29 -0.23 -0.04 7.74 7.68 1up8B1 ARG 451 H -0.09 0.53 -0.17 -0.55 8.46 8.18 1up8B1 ARG 451 HA -0.07 -0.00 0.55 -0.75 4.34 4.06 1up8B1 ARG 451 HB2 -0.09 0.09 0.18 -0.04 1.90 2.05 1up8B1 ARG 451 HB3 -0.06 0.08 0.19 -0.04 1.80 1.96 1up8B1 ARG 451 HG2 -0.05 -0.04 -0.09 -0.04 1.67 1.45 1up8B1 ARG 451 HG3 -0.06 0.01 0.05 -0.04 1.67 1.63 1up8B1 ARG 451 HD2 -0.06 0.00 -0.01 -0.04 3.22 3.11 1up8B1 ARG 451 HD3 -0.05 -0.03 0.00 -0.04 3.22 3.11 1up8B1 LYS 452 H -0.06 0.56 -0.02 -0.55 8.42 8.34 1up8B1 LYS 452 HA -0.05 -0.00 0.45 -0.75 4.32 3.97 1up8B1 LYS 452 HB2 -0.06 0.17 0.15 -0.04 1.87 2.09 1up8B1 LYS 452 HB3 -0.06 -0.04 0.05 -0.04 1.79 1.70 1up8B1 LYS 452 HG2 -0.05 -0.06 0.06 -0.04 1.46 1.37 1up8B1 LYS 452 HG3 -0.05 0.06 0.09 -0.04 1.46 1.52 1up8B1 LYS 452 HD2 -0.06 0.01 -0.06 -0.04 1.69 1.54 1up8B1 LYS 452 HD3 -0.06 0.01 0.02 -0.04 1.68 1.61 1up8B1 LYS 452 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.90 1up8B1 LYS 452 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.87 1up8B1 GLN 453 H -0.07 0.33 -0.39 -0.55 8.47 7.79 1up8B1 GLN 453 HA -0.09 0.06 0.45 -0.75 4.36 4.03 1up8B1 GLN 453 HB2 -0.10 0.10 0.10 -0.04 2.15 2.20 1up8B1 GLN 453 HB3 -0.09 0.05 0.10 -0.04 2.02 2.03 1up8B1 GLN 453 HG2 -0.17 -0.03 -0.11 -0.04 2.40 2.06 1up8B1 GLN 453 HG3 -0.13 -0.10 -0.15 -0.04 2.39 1.97 1up8B1 GLN 453 HE21 -0.18 0.01 0.05 -0.04 6.97 6.81 1up8B1 GLN 453 HE22 -0.15 -0.09 0.06 -0.04 7.69 7.46 1up8B1 ASN 454 H -0.06 0.62 -0.00 -0.55 8.53 8.54 1up8B1 ASN 454 HA -0.04 -0.05 0.48 -0.75 4.76 4.39 1up8B1 ASN 454 HB2 -0.05 0.18 0.20 -0.04 2.88 3.16 1up8B1 ASN 454 HB3 -0.03 -0.12 0.05 -0.04 2.79 2.65 1up8B1 ASN 454 HD21 -0.06 0.22 -0.15 -0.04 7.03 6.99 1up8B1 ASN 454 HD22 -0.07 0.05 -0.07 -0.04 7.74 7.61 1up8B1 ILE 455 H -0.04 0.65 -0.13 -0.55 8.25 8.18 1up8B1 ILE 455 HA -0.02 0.24 0.58 -0.75 4.18 4.22 1up8B1 ILE 455 HB -0.04 0.09 0.16 -0.04 1.89 2.06 1up8B1 ILE 455 HG12 -0.03 0.09 0.04 -0.04 1.49 1.55 1up8B1 ILE 455 HG13 -0.03 -0.00 0.04 -0.04 1.21 1.17 1up8B1 ILE 455 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 1up8B1 ILE 455 HD13 -0.03 -0.04 -0.05 -0.04 0.88 0.73 1up8B1 ALA 456 H -0.05 0.47 -0.13 -0.55 8.40 8.15 1up8B1 ALA 456 HA -0.03 -0.00 0.42 -0.75 4.34 3.97 1up8B1 ALA 456 HB3 -0.06 0.02 0.12 -0.04 1.41 1.45 1up8B1 ASP 457 H -0.04 0.39 -0.34 -0.55 8.40 7.86 1up8B1 ASP 457 HA 0.00 0.05 0.46 -0.75 4.63 4.39 1up8B1 ASP 457 HB2 -0.02 0.04 0.13 -0.04 2.71 2.82 1up8B1 ASP 457 HB3 0.02 -0.14 0.11 -0.04 2.70 2.65 1up8B1 GLY 458 H -0.01 0.45 -0.56 -0.55 8.43 7.77 1up8B1 GLY 458 HA2 0.00 0.04 0.19 -0.51 4.01 3.73 1up8B1 GLY 458 HA3 0.02 0.07 0.58 -0.51 4.01 4.16 1up8B1 ASP 459 H -0.01 0.56 0.05 -0.55 8.40 8.46 1up8B1 ASP 459 HA 0.00 0.09 0.72 -0.75 4.63 4.70 1up8B1 ASP 459 HB2 -0.00 -0.04 0.00 -0.04 2.71 2.63 1up8B1 ASP 459 HB3 -0.02 0.03 -0.08 -0.04 2.70 2.59 1up8B1 PRO 460 HA -0.01 0.10 0.39 -0.51 4.44 4.41 1up8B1 PRO 460 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.23 1up8B1 PRO 460 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 1up8B1 PRO 460 HG2 -0.00 -0.03 0.06 -0.04 2.03 2.02 1up8B1 PRO 460 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1up8B1 PRO 460 HD2 0.00 0.01 0.26 -0.04 3.68 3.91 1up8B1 PRO 460 HD3 0.00 0.34 0.20 -0.04 3.65 4.15 1up8B1 ASP 461 H -0.01 0.04 -0.33 -0.55 8.40 7.55 1up8B1 ASP 461 HA -0.02 0.21 0.58 -0.75 4.63 4.65 1up8B1 ASP 461 HB2 -0.01 0.06 -0.22 -0.04 2.71 2.50 1up8B1 ASP 461 HB3 -0.01 -0.08 0.05 -0.04 2.70 2.61 1up8B1 PRO 462 HA -0.02 -0.09 0.34 -0.51 4.44 4.15 1up8B1 PRO 462 HB2 -0.05 0.09 -0.00 -0.04 2.28 2.27 1up8B1 PRO 462 HB3 -0.04 -0.05 0.06 -0.04 2.02 1.95 1up8B1 PRO 462 HG2 -0.04 0.11 0.05 -0.04 2.03 2.11 1up8B1 PRO 462 HG3 -0.03 0.04 -0.15 -0.04 2.03 1.86 1up8B1 PRO 462 HD2 -0.03 0.09 0.06 -0.04 3.68 3.76 1up8B1 PRO 462 HD3 -0.02 0.26 -0.23 -0.04 3.65 3.62 1up8B1 ASP 463 H -0.02 -0.02 0.17 -0.55 8.40 7.99 1up8B1 ASP 463 HA -0.02 0.11 0.58 -0.75 4.63 4.54 1up8B1 ASP 463 HB2 -0.02 -0.13 0.07 -0.04 2.71 2.59 1up8B1 ASP 463 HB3 -0.02 0.12 0.07 -0.04 2.70 2.83 1up8B1 PRO 464 HA -0.19 0.10 0.49 -0.51 4.44 4.34 1up8B1 PRO 464 HB2 -0.09 -0.02 -0.01 -0.04 2.28 2.11 1up8B1 PRO 464 HB3 -0.17 0.04 0.06 -0.04 2.02 1.91 1up8B1 PRO 464 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 1up8B1 PRO 464 HG3 -0.04 0.07 0.07 -0.04 2.03 2.10 1up8B1 PRO 464 HD2 -0.02 0.05 0.21 -0.04 3.68 3.88 1up8B1 PRO 464 HD3 -0.03 0.14 0.24 -0.04 3.65 3.96 1up8B1 SER 465 H -0.38 0.27 0.17 -0.55 8.46 7.97 1up8B1 SER 465 HA -0.17 0.05 0.78 -0.75 4.49 4.40 1up8B1 SER 465 HB2 -0.10 -0.03 -0.14 -0.04 3.95 3.64 1up8B1 SER 465 HB3 -0.14 0.08 0.10 -0.04 3.93 3.92 1up8B1 PHE 466 H 0.05 0.12 0.06 -0.55 8.34 8.02 1up8B1 PHE 466 HA 0.00 0.25 0.76 -0.75 4.62 4.88 1up8B1 PHE 466 HB2 -0.02 -0.05 0.02 -0.04 3.15 3.07 1up8B1 PHE 466 HB3 -0.04 0.02 0.12 -0.04 3.06 3.11 1up8B1 PHE 466 HD2 -0.03 0.09 -0.03 -0.04 7.28 7.27 1up8B1 PHE 466 HE2 -0.02 0.02 -0.13 -0.04 7.38 7.20 1up8B1 PHE 466 HZ -0.02 0.02 -0.10 -0.04 7.32 7.18 1up8B1 LEU 467 H -0.03 0.02 -0.27 -0.55 8.37 7.54 1up8B1 LEU 467 HA -0.04 0.02 0.29 -0.75 4.35 3.86 1up8B1 LEU 467 HB2 -0.11 0.04 -0.10 -0.04 1.64 1.43 1up8B1 LEU 467 HB3 -0.23 0.13 -0.06 -0.04 1.64 1.45 1up8B1 LEU 467 HG -0.15 -0.15 -0.06 -0.04 1.64 1.23 1up8B1 LEU 467 HD13 -0.18 0.04 -0.39 -0.04 0.93 0.36 1up8B1 LEU 467 HD23 -0.72 0.02 -0.11 -0.04 0.89 0.05 1up8B1 LEU 468 H -0.13 -0.00 0.09 -0.55 8.37 7.78 1up8B1 LEU 468 HA -0.38 0.13 0.56 -0.75 4.35 3.91 1up8B1 LEU 468 HB2 -0.58 -0.06 0.10 -0.04 1.64 1.06 1up8B1 LEU 468 HB3 -0.24 -0.08 0.12 -0.04 1.64 1.40 1up8B1 LEU 468 HG -0.29 0.14 -0.26 -0.04 1.64 1.18 1up8B1 LEU 468 HD13 -0.79 0.03 -0.12 -0.04 0.93 0.01 1up8B1 LEU 468 HD23 -0.28 -0.03 -0.13 -0.04 0.89 0.40 1up8B1 PRO 469 HA -0.06 0.11 0.35 -0.51 4.44 4.33 1up8B1 PRO 469 HB2 -0.08 0.02 -0.06 -0.04 2.28 2.12 1up8B1 PRO 469 HB3 -0.07 -0.03 -0.05 -0.04 2.02 1.83 1up8B1 PRO 469 HG2 -0.01 0.00 -0.01 -0.04 2.03 1.97 1up8B1 PRO 469 HG3 -0.02 0.07 -0.01 -0.04 2.03 2.03 1up8B1 PRO 469 HD2 -0.09 0.03 0.18 -0.04 3.68 3.76 1up8B1 PRO 469 HD3 0.03 0.24 0.30 -0.04 3.65 4.18 1up8B1 MET 470 H -0.02 0.47 0.25 -0.55 8.47 8.62 1up8B1 MET 470 HA -0.15 0.23 0.74 -0.75 4.52 4.58 1up8B1 MET 470 HB2 0.05 -0.01 0.02 -0.04 2.15 2.17 1up8B1 MET 470 HB3 -0.08 -0.11 0.09 -0.04 2.03 1.89 1up8B1 MET 470 HG2 -0.03 0.17 -0.00 -0.04 2.63 2.73 1up8B1 MET 470 HG3 -0.00 -0.08 -0.02 -0.04 2.56 2.42 1up8B1 MET 470 HE3 -0.14 0.07 -0.14 -0.04 2.10 1.85 1up8B1 ALA 471 H -0.33 0.54 0.26 -0.55 8.40 8.31 1up8B1 ALA 471 HA -0.00 0.14 0.65 -0.75 4.34 4.37 1up8B1 ALA 471 HB3 -0.37 0.01 0.14 -0.04 1.41 1.14 1up8B1 PHE 472 H -0.23 0.13 -0.12 -0.55 8.34 7.56 1up8B1 PHE 472 HA -0.26 0.19 0.79 -0.75 4.62 4.59 1up8B1 PHE 472 HB2 -0.23 0.04 0.02 -0.04 3.15 2.95 1up8B1 PHE 472 HB3 -0.30 -0.08 0.01 -0.04 3.06 2.66 1up8B1 PHE 472 HD2 -0.35 0.19 -0.23 -0.04 7.28 6.84 1up8B1 PHE 472 HE2 -0.23 0.00 -0.17 -0.04 7.38 6.94 1up8B1 PHE 472 HZ -0.19 0.10 -0.12 -0.04 7.32 7.06 1up8B1 ALA 473 H -0.51 0.15 0.08 -0.55 8.40 7.57 1up8B1 ALA 473 HA -0.61 0.05 0.31 -0.75 4.34 3.33 1up8B1 ALA 473 HB3 -0.32 0.02 0.03 -0.04 1.41 1.09 1up8B1 GLU 474 H 0.01 0.04 -0.30 -0.55 8.60 7.80 1up8B1 GLU 474 HA 0.03 0.13 0.52 -0.75 4.29 4.22 1up8B1 GLU 474 HB2 0.09 0.07 0.01 -0.04 2.09 2.21 1up8B1 GLU 474 HB3 0.09 -0.15 -0.21 -0.04 1.99 1.69 1up8B1 GLU 474 HG2 0.11 0.30 -0.56 -0.04 2.34 2.15 1up8B1 GLU 474 HG3 0.10 -0.01 -0.17 -0.04 2.34 2.22 1up8B1 GLY 475 H 0.03 0.20 -0.52 -0.55 8.43 7.59 1up8B1 GLY 475 HA2 -0.02 0.01 0.23 -0.51 4.01 3.72 1up8B1 GLY 475 HA3 -0.01 0.02 0.51 -0.51 4.01 4.02 1up8B1 SER 476 H -0.02 0.02 0.15 -0.55 8.46 8.07 1up8B1 SER 476 HA -0.00 0.04 0.41 -0.75 4.49 4.18 1up8B1 SER 476 HB2 -0.11 0.08 0.19 -0.04 3.95 4.07 1up8B1 SER 476 HB3 -0.08 -0.15 0.18 -0.04 3.93 3.85 1up8B1 PRO 477 HA 0.11 0.08 0.54 -0.51 4.44 4.66 1up8B1 PRO 477 HB2 -0.78 0.02 -0.03 -0.04 2.28 1.45 1up8B1 PRO 477 HB3 0.07 0.00 0.09 -0.04 2.02 2.14 1up8B1 PRO 477 HG2 0.05 -0.03 0.09 -0.04 2.03 2.10 1up8B1 PRO 477 HG3 0.10 0.08 0.09 -0.04 2.03 2.25 1up8B1 PRO 477 HD2 -0.12 0.10 0.24 -0.04 3.68 3.86 1up8B1 PRO 477 HD3 0.05 0.15 0.18 -0.04 3.65 3.99 1up8B1 PHE 478 H 0.33 0.11 0.05 -0.55 8.34 8.29 1up8B1 PHE 478 HA 0.32 0.19 0.57 -0.75 4.62 4.95 1up8B1 PHE 478 HB2 0.13 -0.02 0.09 -0.04 3.15 3.30 1up8B1 PHE 478 HB3 0.27 -0.10 0.18 -0.04 3.06 3.36 1up8B1 PHE 478 HD2 -0.16 -0.08 -0.26 -0.04 7.28 6.75 1up8B1 PHE 478 HE2 -0.50 0.02 -0.08 -0.04 7.38 6.78 1up8B1 PHE 478 HZ -0.17 -0.06 -0.11 -0.04 7.32 6.94 1up8B1 HIS 479 H -0.18 0.59 -0.35 -0.55 8.41 7.93 1up8B1 HIS 479 HA -0.52 0.07 0.29 -0.75 4.63 3.72 1up8B1 HIS 479 HB2 -0.44 0.04 0.07 -0.04 3.26 2.90 1up8B1 HIS 479 HB3 0.30 0.09 0.14 -0.04 3.20 3.69 1up8B1 HIS 479 HD2 0.23 -0.03 -0.25 -0.04 6.97 6.89 1up8B1 HIS 479 HE1 0.14 -0.16 0.00 -0.04 7.75 7.69 1up8B1 PRO 480 HA -0.56 0.04 0.36 -0.51 4.44 3.77 1up8B1 PRO 480 HB2 -0.26 0.02 0.07 -0.04 2.28 2.08 1up8B1 PRO 480 HB3 -0.13 -0.06 0.13 -0.04 2.02 1.92 1up8B1 PRO 480 HG2 -0.66 0.18 -0.08 -0.04 2.03 1.42 1up8B1 PRO 480 HG3 -0.77 0.03 0.04 -0.04 2.03 1.29 1up8B1 PRO 480 HD2 -1.39 0.08 0.04 -0.04 3.68 2.37 1up8B1 PRO 480 HD3 -1.61 0.13 0.14 -0.04 3.65 2.27 1up8B1 SER 481 H 0.09 0.50 0.18 -0.55 8.46 8.69 1up8B1 SER 481 HA 0.12 0.15 0.46 -0.75 4.49 4.47 1up8B1 SER 481 HB2 0.22 0.07 -0.29 -0.04 3.95 3.92 1up8B1 SER 481 HB3 0.33 -0.07 -0.08 -0.04 3.93 4.06 1up8B1 TYR 482 H 0.18 0.09 -0.15 -0.55 8.29 7.87 1up8B1 TYR 482 HA 0.04 0.04 0.84 -0.75 4.56 4.73 1up8B1 TYR 482 HB2 0.05 -0.06 -0.13 -0.04 3.06 2.88 1up8B1 TYR 482 HB3 0.00 -0.04 0.13 -0.04 2.98 3.03 1up8B1 TYR 482 HD2 -0.24 -0.05 -0.11 -0.04 7.15 6.70 1up8B1 TYR 482 HE2 -0.45 0.08 -0.21 -0.04 6.85 6.22 1up8B1 GLY 483 H -0.16 0.07 -0.01 -0.55 8.43 7.79 1up8B1 GLY 483 HA2 -0.32 0.04 0.45 -0.51 4.01 3.67 1up8B1 GLY 483 HA3 -0.31 0.02 0.35 -0.51 4.01 3.56 1up8B1 SER 484 H -0.17 0.15 0.17 -0.55 8.46 8.07 1up8B1 SER 484 HA 0.01 0.33 0.79 -0.75 4.49 4.87 1up8B1 SER 484 HB2 -1.06 0.17 -0.04 -0.04 3.95 2.97 1up8B1 SER 484 HB3 -0.26 -0.01 0.10 -0.04 3.93 3.72 1up8B1 GLY 485 H 0.22 0.31 0.14 -0.55 8.43 8.56 1up8B1 GLY 485 HA2 0.04 0.10 0.48 -0.51 4.01 4.11 1up8B1 GLY 485 HA3 0.11 0.14 0.31 -0.51 4.01 4.07 1up8B1 HIS 486 H 0.34 0.15 -0.05 -0.55 8.41 8.31 1up8B1 HIS 486 HA 0.12 0.13 0.44 -0.75 4.63 4.57 1up8B1 HIS 486 HB2 0.12 -0.03 0.09 -0.04 3.26 3.40 1up8B1 HIS 486 HB3 0.14 0.03 -0.11 -0.04 3.20 3.22 1up8B1 HIS 486 HD2 0.22 -0.06 0.01 -0.04 6.97 7.09 1up8B1 HIS 486 HE1 0.12 0.07 0.02 -0.04 7.75 7.91 1up8B1 ALA 487 H 0.06 0.07 -0.28 -0.55 8.40 7.70 1up8B1 ALA 487 HA 0.04 0.09 0.31 -0.75 4.34 4.03 1up8B1 ALA 487 HB3 -0.08 0.04 0.08 -0.04 1.41 1.40 1up8B1 VAL 488 H -0.02 0.45 -0.20 -0.55 8.24 7.93 1up8B1 VAL 488 HA -0.04 0.17 0.41 -0.75 4.13 3.92 1up8B1 VAL 488 HB -0.04 0.10 0.13 -0.04 2.12 2.27 1up8B1 VAL 488 HG13 -0.01 0.04 -0.21 -0.04 0.97 0.75 1up8B1 VAL 488 HG23 -0.03 0.01 0.01 -0.04 0.95 0.90 1up8B1 VAL 489 H 0.00 0.44 -0.19 -0.55 8.24 7.94 1up8B1 VAL 489 HA -0.03 0.03 0.50 -0.75 4.13 3.88 1up8B1 VAL 489 HB 0.03 0.14 0.14 -0.04 2.12 2.39 1up8B1 VAL 489 HG13 0.09 -0.03 -0.18 -0.04 0.97 0.82 1up8B1 VAL 489 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 1up8B1 ALA 490 H -0.00 0.56 -0.14 -0.55 8.40 8.27 1up8B1 ALA 490 HA -0.83 -0.05 0.41 -0.75 4.34 3.12 1up8B1 ALA 490 HB3 0.07 0.02 0.13 -0.04 1.41 1.59 1up8B1 GLY 491 H -0.03 0.52 -0.19 -0.55 8.43 8.18 1up8B1 GLY 491 HA2 0.27 -0.02 0.35 -0.51 4.01 4.10 1up8B1 GLY 491 HA3 0.11 0.12 0.40 -0.51 4.01 4.13 1up8B1 ALA 492 H -0.05 0.45 -0.17 -0.55 8.40 8.08 1up8B1 ALA 492 HA -0.06 0.12 0.35 -0.75 4.34 4.00 1up8B1 ALA 492 HB3 -0.05 -0.00 0.10 -0.04 1.41 1.42 1up8B1 CYS 493 H -0.18 0.64 -0.01 -0.55 8.50 8.40 1up8B1 CYS 493 HA -0.08 0.05 0.53 -0.75 4.58 4.33 1up8B1 CYS 493 HB2 -0.73 0.04 0.15 -0.04 2.97 2.39 1up8B1 CYS 493 HB3 -0.07 -0.10 0.03 -0.04 2.97 2.78 1up8B1 VAL 494 H -0.20 0.68 0.01 -0.55 8.24 8.18 1up8B1 VAL 494 HA 0.03 -0.01 0.50 -0.75 4.13 3.90 1up8B1 VAL 494 HB 0.12 -0.07 -0.00 -0.04 2.12 2.12 1up8B1 VAL 494 HG13 0.08 0.02 0.06 -0.04 0.97 1.09 1up8B1 VAL 494 HG23 0.20 0.07 -0.08 -0.04 0.95 1.11 1up8B1 THR 495 H -0.07 0.35 -0.50 -0.55 8.28 7.51 1up8B1 THR 495 HA -0.15 0.03 0.47 -0.75 4.39 3.99 1up8B1 THR 495 HB -0.12 0.21 0.22 -0.04 4.32 4.59 1up8B1 THR 495 HG23 -0.15 -0.01 -0.06 -0.04 1.22 0.95 1up8B1 ILE 496 H -0.06 0.45 -0.08 -0.55 8.25 8.00 1up8B1 ILE 496 HA -0.10 0.03 0.36 -0.75 4.18 3.72 1up8B1 ILE 496 HB -0.05 0.13 0.16 -0.04 1.89 2.09 1up8B1 ILE 496 HG12 -0.08 0.20 0.08 -0.04 1.49 1.65 1up8B1 ILE 496 HG13 -0.08 0.05 -0.09 -0.04 1.21 1.05 1up8B1 ILE 496 HG23 -0.08 -0.04 -0.24 -0.04 0.93 0.54 1up8B1 ILE 496 HD13 -0.14 -0.02 -0.05 -0.04 0.88 0.64 1up8B1 LEU 497 H 0.03 0.39 -0.24 -0.55 8.37 8.00 1up8B1 LEU 497 HA 0.25 0.02 0.31 -0.75 4.35 4.17 1up8B1 LEU 497 HB2 0.08 0.05 0.09 -0.04 1.64 1.81 1up8B1 LEU 497 HB3 0.11 -0.04 -0.01 -0.04 1.64 1.66 1up8B1 LEU 497 HG 0.06 0.15 0.03 -0.04 1.64 1.84 1up8B1 LEU 497 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 1up8B1 LEU 497 HD23 0.14 -0.01 -0.06 -0.04 0.89 0.92 1up8B1 LYS 498 H 0.07 0.52 -0.12 -0.55 8.42 8.33 1up8B1 LYS 498 HA 0.14 -0.04 0.45 -0.75 4.32 4.12 1up8B1 LYS 498 HB2 0.02 0.11 0.13 -0.04 1.87 2.09 1up8B1 LYS 498 HB3 0.06 -0.04 0.07 -0.04 1.79 1.84 1up8B1 LYS 498 HG2 0.09 -0.14 0.05 -0.04 1.46 1.41 1up8B1 LYS 498 HG3 0.07 0.20 0.10 -0.04 1.46 1.79 1up8B1 LYS 498 HD2 0.06 -0.02 0.03 -0.04 1.69 1.72 1up8B1 LYS 498 HD3 0.11 -0.02 0.02 -0.04 1.68 1.75 1up8B1 LYS 498 HE2 -0.04 0.00 -0.18 -0.04 2.99 2.73 1up8B1 LYS 498 HE3 -0.08 0.08 0.01 -0.04 2.99 2.96 1up8B1 ALA 499 H 0.06 0.35 -0.25 -0.55 8.40 8.01 1up8B1 ALA 499 HA 0.12 0.33 0.68 -0.75 4.34 4.71 1up8B1 ALA 499 HB3 -0.01 -0.04 0.00 -0.04 1.41 1.33 1up8B1 PHE 500 H 0.25 0.43 -0.07 -0.55 8.34 8.40 1up8B1 PHE 500 HA 0.22 0.03 0.53 -0.75 4.62 4.65 1up8B1 PHE 500 HB2 -0.07 0.13 0.11 -0.04 3.15 3.28 1up8B1 PHE 500 HB3 -0.15 -0.01 -0.01 -0.04 3.06 2.85 1up8B1 PHE 500 HD2 -0.35 0.03 -0.14 -0.04 7.28 6.78 1up8B1 PHE 500 HE2 -1.15 0.00 -0.21 -0.04 7.38 5.98 1up8B1 PHE 500 HZ -0.35 -0.22 -0.11 -0.04 7.32 6.60 1up8B1 PHE 501 H 0.47 0.48 -0.04 -0.55 8.34 8.69 1up8B1 PHE 501 HA 0.32 0.06 0.81 -0.75 4.62 5.06 1up8B1 PHE 501 HB2 0.13 0.09 -0.01 -0.04 3.15 3.31 1up8B1 PHE 501 HB3 0.11 0.03 -0.11 -0.04 3.06 3.05 1up8B1 PHE 501 HD2 0.10 0.20 -0.12 -0.04 7.28 7.42 1up8B1 PHE 501 HE2 0.02 0.02 -0.15 -0.04 7.38 7.23 1up8B1 PHE 501 HZ 0.13 -0.00 -0.08 -0.04 7.32 7.32 1up8B1 ASP 502 H 0.24 0.73 -0.02 -0.55 8.40 8.81 1up8B1 ASP 502 HA 0.09 0.05 0.65 -0.75 4.63 4.67 1up8B1 ASP 502 HB2 0.07 0.25 -0.13 -0.04 2.71 2.87 1up8B1 ASP 502 HB3 0.09 0.03 0.17 -0.04 2.70 2.96 1up8B1 SER 503 H 0.13 0.52 0.05 -0.55 8.46 8.60 1up8B1 SER 503 HA 0.12 0.03 0.26 -0.75 4.49 4.14 1up8B1 SER 503 HB2 0.10 -0.18 0.13 -0.04 3.95 3.95 1up8B1 SER 503 HB3 0.14 0.31 0.19 -0.04 3.93 4.53 1up8B1 GLY 504 H 0.07 0.10 -0.41 -0.55 8.43 7.65 1up8B1 GLY 504 HA2 0.06 0.06 0.58 -0.51 4.01 4.20 1up8B1 GLY 504 HA3 0.05 0.03 0.24 -0.51 4.01 3.82 1up8B1 ILE 505 H 0.07 0.36 -0.22 -0.55 8.25 7.91 1up8B1 ILE 505 HA 0.05 0.01 0.44 -0.75 4.18 3.93 1up8B1 ILE 505 HB 0.07 0.01 0.13 -0.04 1.89 2.06 1up8B1 ILE 505 HG12 0.06 -0.10 0.11 -0.04 1.49 1.52 1up8B1 ILE 505 HG13 0.07 0.08 0.14 -0.04 1.21 1.47 1up8B1 ILE 505 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.81 1up8B1 ILE 505 HD13 0.04 -0.00 0.09 -0.04 0.88 0.96 1up8B1 GLU 506 H 0.04 0.10 0.20 -0.55 8.60 8.40 1up8B1 GLU 506 HA 0.05 0.14 0.83 -0.75 4.29 4.55 1up8B1 GLU 506 HB2 0.04 -0.06 0.09 -0.04 2.09 2.12 1up8B1 GLU 506 HB3 0.04 0.09 0.05 -0.04 1.99 2.13 1up8B1 GLU 506 HG2 0.04 0.01 -0.08 -0.04 2.34 2.27 1up8B1 GLU 506 HG3 0.04 0.05 0.02 -0.04 2.34 2.41 1up8B1 ILE 507 H 0.05 0.72 0.25 -0.55 8.25 8.72 1up8B1 ILE 507 HA 0.05 0.04 0.61 -0.75 4.18 4.13 1up8B1 ILE 507 HB 0.02 -0.01 -0.00 -0.04 1.89 1.85 1up8B1 ILE 507 HG12 0.01 0.01 -0.08 -0.04 1.49 1.39 1up8B1 ILE 507 HG13 0.05 0.02 -0.23 -0.04 1.21 1.02 1up8B1 ILE 507 HG23 0.02 -0.02 -0.31 -0.04 0.93 0.57 1up8B1 ILE 507 HD13 -0.04 -0.02 -0.30 -0.04 0.88 0.47 1up8B1 ASP 508 H 0.06 0.11 0.14 -0.55 8.40 8.15 1up8B1 ASP 508 HA 0.03 0.11 0.48 -0.75 4.63 4.50 1up8B1 ASP 508 HB2 0.06 0.03 0.17 -0.04 2.71 2.93 1up8B1 ASP 508 HB3 0.07 -0.04 0.12 -0.04 2.70 2.80 1up8B1 GLN 509 H 0.06 0.13 0.06 -0.55 8.47 8.18 1up8B1 GLN 509 HA -0.11 0.20 0.88 -0.75 4.36 4.58 1up8B1 GLN 509 HB2 -0.04 0.02 -0.07 -0.04 2.15 2.02 1up8B1 GLN 509 HB3 0.05 -0.03 0.07 -0.04 2.02 2.06 1up8B1 GLN 509 HG2 -0.31 -0.03 -0.07 -0.04 2.40 1.95 1up8B1 GLN 509 HG3 -1.09 0.01 -0.29 -0.04 2.39 0.98 1up8B1 GLN 509 HE21 -0.18 0.07 0.09 -0.04 6.97 6.91 1up8B1 GLN 509 HE22 -0.40 0.11 0.10 -0.04 7.69 7.46 1up8B1 VAL 510 H -0.16 0.24 0.12 -0.55 8.24 7.89 1up8B1 VAL 510 HA -0.05 0.09 0.78 -0.75 4.13 4.20 1up8B1 VAL 510 HB 0.03 0.03 0.12 -0.04 2.12 2.26 1up8B1 VAL 510 HG13 -0.05 -0.00 -0.10 -0.04 0.97 0.78 1up8B1 VAL 510 HG23 0.08 0.01 -0.14 -0.04 0.95 0.87 1up8B1 PHE 511 H 0.12 0.15 0.19 -0.55 8.34 8.25 1up8B1 PHE 511 HA 0.02 0.22 1.00 -0.75 4.62 5.10 1up8B1 PHE 511 HB2 0.02 -0.02 0.00 -0.04 3.15 3.11 1up8B1 PHE 511 HB3 0.04 0.02 0.05 -0.04 3.06 3.13 1up8B1 PHE 511 HD2 0.06 0.03 -0.22 -0.04 7.28 7.11 1up8B1 PHE 511 HE2 0.09 -0.00 -0.12 -0.04 7.38 7.30 1up8B1 PHE 511 HZ -0.04 -0.02 -0.10 -0.04 7.32 7.12 1up8B1 GLU 512 H 0.23 0.54 0.35 -0.55 8.60 9.18 1up8B1 GLU 512 HA 0.06 0.11 0.69 -0.75 4.29 4.39 1up8B1 GLU 512 HB2 0.06 -0.05 -0.29 -0.04 2.09 1.77 1up8B1 GLU 512 HB3 0.07 0.07 -0.21 -0.04 1.99 1.88 1up8B1 GLU 512 HG2 0.04 -0.03 0.06 -0.04 2.34 2.37 1up8B1 GLU 512 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 1up8B1 VAL 513 H 0.06 0.11 0.13 -0.55 8.24 7.99 1up8B1 VAL 513 HA 0.07 0.15 0.77 -0.75 4.13 4.38 1up8B1 VAL 513 HB 0.09 -0.07 0.11 -0.04 2.12 2.21 1up8B1 VAL 513 HG13 0.08 0.07 -0.10 -0.04 0.97 0.97 1up8B1 VAL 513 HG23 0.06 0.03 -0.09 -0.04 0.95 0.91 1up8B1 ASP 514 H 0.07 0.70 0.36 -0.55 8.40 8.98 1up8B1 ASP 514 HA 0.06 -0.01 0.34 -0.75 4.63 4.26 1up8B1 ASP 514 HB2 0.06 0.09 -0.10 -0.04 2.71 2.72 1up8B1 ASP 514 HB3 0.05 0.18 0.12 -0.04 2.70 3.01 1up8B1 LYS 515 H 0.05 0.10 0.17 -0.55 8.42 8.18 1up8B1 LYS 515 HA 0.05 0.12 0.53 -0.75 4.32 4.27 1up8B1 LYS 515 HB2 0.04 -0.05 0.08 -0.04 1.87 1.90 1up8B1 LYS 515 HB3 0.04 0.01 0.02 -0.04 1.79 1.82 1up8B1 LYS 515 HG2 0.06 0.05 -0.02 -0.04 1.46 1.50 1up8B1 LYS 515 HG3 0.05 -0.02 0.09 -0.04 1.46 1.54 1up8B1 LYS 515 HD2 0.04 -0.02 0.03 -0.04 1.69 1.70 1up8B1 LYS 515 HD3 0.04 -0.02 0.01 -0.04 1.68 1.66 1up8B1 LYS 515 HE2 0.04 -0.06 0.01 -0.04 2.99 2.94 1up8B1 LYS 515 HE3 0.05 0.14 0.02 -0.04 2.99 3.16 1up8B1 ASP 516 H 0.04 -0.04 -0.09 -0.55 8.40 7.76 1up8B1 ASP 516 HA 0.03 0.18 0.56 -0.75 4.63 4.65 1up8B1 ASP 516 HB2 0.03 -0.06 0.05 -0.04 2.71 2.68 1up8B1 ASP 516 HB3 0.03 0.03 -0.10 -0.04 2.70 2.61 1up8B1 GLU 517 H 0.04 0.03 -0.09 -0.55 8.60 8.04 1up8B1 GLU 517 HA 0.03 0.23 0.82 -0.75 4.29 4.62 1up8B1 GLU 517 HB2 0.04 -0.04 -0.09 -0.04 2.09 1.96 1up8B1 GLU 517 HB3 0.03 0.03 -0.04 -0.04 1.99 1.97 1up8B1 GLU 517 HG2 0.03 -0.13 -0.30 -0.04 2.34 1.90 1up8B1 GLU 517 HG3 0.03 0.02 -0.10 -0.04 2.34 2.25 1up8B1 ASP 518 H 0.04 0.16 0.08 -0.55 8.40 8.12 1up8B1 ASP 518 HA 0.05 0.16 0.68 -0.75 4.63 4.77 1up8B1 ASP 518 HB2 0.04 0.04 0.13 -0.04 2.71 2.88 1up8B1 ASP 518 HB3 0.04 -0.00 0.25 -0.04 2.70 2.94 1up8B1 LYS 519 H 0.05 0.47 0.09 -0.55 8.42 8.48 1up8B1 LYS 519 HA 0.04 0.15 0.70 -0.75 4.32 4.46 1up8B1 LYS 519 HB2 0.04 0.06 0.10 -0.04 1.87 2.03 1up8B1 LYS 519 HB3 0.04 0.05 -0.35 -0.04 1.79 1.49 1up8B1 LYS 519 HG2 0.04 -0.14 -0.27 -0.04 1.46 1.04 1up8B1 LYS 519 HG3 0.05 0.11 -0.34 -0.04 1.46 1.23 1up8B1 LYS 519 HD2 0.04 0.07 -0.06 -0.04 1.69 1.70 1up8B1 LYS 519 HD3 0.03 -0.03 -0.12 -0.04 1.68 1.52 1up8B1 LYS 519 HE2 0.03 -0.07 -0.08 -0.04 2.99 2.83 1up8B1 LYS 519 HE3 0.04 0.00 -0.08 -0.04 2.99 2.91 1up8B1 LEU 520 H 0.03 0.24 0.20 -0.55 8.37 8.30 1up8B1 LEU 520 HA 0.08 0.19 0.91 -0.75 4.35 4.78 1up8B1 LEU 520 HB2 -0.03 0.05 0.13 -0.04 1.64 1.75 1up8B1 LEU 520 HB3 0.07 -0.02 0.03 -0.04 1.64 1.67 1up8B1 LEU 520 HG -0.03 0.02 0.01 -0.04 1.64 1.60 1up8B1 LEU 520 HD13 -0.28 0.00 -0.03 -0.04 0.93 0.58 1up8B1 LEU 520 HD23 0.03 0.01 -0.21 -0.04 0.89 0.67 1up8B1 VAL 521 H 0.16 0.71 0.34 -0.55 8.24 8.90 1up8B1 VAL 521 HA 0.14 0.12 0.71 -0.75 4.13 4.34 1up8B1 VAL 521 HB 0.07 -0.04 -0.07 -0.04 2.12 2.05 1up8B1 VAL 521 HG13 0.08 -0.01 -0.29 -0.04 0.97 0.71 1up8B1 VAL 521 HG23 0.05 0.08 0.02 -0.04 0.95 1.06 1up8B1 LYS 522 H 0.07 0.10 0.12 -0.55 8.42 8.15 1up8B1 LYS 522 HA -0.22 0.12 0.63 -0.75 4.32 4.09 1up8B1 LYS 522 HB2 -0.05 -0.04 0.10 -0.04 1.87 1.84 1up8B1 LYS 522 HB3 -0.16 0.12 0.08 -0.04 1.79 1.79 1up8B1 LYS 522 HG2 -0.25 0.01 -0.03 -0.04 1.46 1.15 1up8B1 LYS 522 HG3 0.02 -0.06 0.04 -0.04 1.46 1.42 1up8B1 LYS 522 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.59 1up8B1 LYS 522 HD3 -0.13 0.05 0.01 -0.04 1.68 1.58 1up8B1 LYS 522 HE2 -0.12 0.01 -0.02 -0.04 2.99 2.82 1up8B1 LYS 522 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1up8B1 SER 523 H -0.12 0.63 0.36 -0.55 8.46 8.79 1up8B1 SER 523 HA 0.02 0.05 0.45 -0.75 4.49 4.26 1up8B1 SER 523 HB2 0.02 0.02 -0.16 -0.04 3.95 3.80 1up8B1 SER 523 HB3 -0.01 0.17 -0.05 -0.04 3.93 4.00 1up8B1 SER 524 H 0.04 0.11 0.10 -0.55 8.46 8.16 1up8B1 SER 524 HA 0.00 0.22 0.69 -0.75 4.49 4.65 1up8B1 SER 524 HB2 0.04 -0.02 0.00 -0.04 3.95 3.93 1up8B1 SER 524 HB3 0.01 0.01 0.12 -0.04 3.93 4.02 1up8B1 PHE 525 H 0.17 -0.03 -0.32 -0.55 8.34 7.60 1up8B1 PHE 525 HA -0.02 0.02 0.39 -0.75 4.62 4.26 1up8B1 PHE 525 HB2 -0.02 -0.03 0.01 -0.04 3.15 3.06 1up8B1 PHE 525 HB3 -0.04 -0.01 -0.01 -0.04 3.06 2.95 1up8B1 PHE 525 HD2 -0.03 -0.02 -0.13 -0.04 7.28 7.06 1up8B1 PHE 525 HE2 -0.02 -0.03 -0.34 -0.04 7.38 6.95 1up8B1 PHE 525 HZ -0.01 -0.01 -0.30 -0.04 7.32 6.95 1up8B1 LYS 526 H -0.40 0.17 0.23 -0.55 8.42 7.87 1up8B1 LYS 526 HA -0.37 0.20 0.82 -0.75 4.32 4.21 1up8B1 LYS 526 HB2 -0.22 -0.05 0.08 -0.04 1.87 1.64 1up8B1 LYS 526 HB3 -0.19 -0.02 0.10 -0.04 1.79 1.64 1up8B1 LYS 526 HG2 -0.10 -0.03 0.00 -0.04 1.46 1.29 1up8B1 LYS 526 HG3 -0.13 0.21 -0.23 -0.04 1.46 1.28 1up8B1 LYS 526 HD2 -0.06 0.04 0.03 -0.04 1.69 1.66 1up8B1 LYS 526 HD3 -0.10 -0.06 0.08 -0.04 1.68 1.56 1up8B1 LYS 526 HE2 -0.07 -0.03 0.02 -0.04 2.99 2.87 1up8B1 LYS 526 HE3 -0.07 -0.00 0.01 -0.04 2.99 2.88 1up8B1 GLY 527 H -0.40 0.31 0.15 -0.55 8.43 7.94 1up8B1 GLY 527 HA2 -0.21 0.01 0.32 -0.51 4.01 3.63 1up8B1 GLY 527 HA3 -0.51 0.14 0.55 -0.51 4.01 3.69 1up8B1 THR 528 H 0.08 0.18 0.12 -0.55 8.28 8.12 1up8B1 THR 528 HA 0.11 0.25 1.02 -0.75 4.39 5.01 1up8B1 THR 528 HB 0.06 -0.02 0.01 -0.04 4.32 4.33 1up8B1 THR 528 HG23 0.04 0.05 0.02 -0.04 1.22 1.29 1up8B1 LEU 529 H 0.13 0.25 0.16 -0.55 8.37 8.37 1up8B1 LEU 529 HA 0.05 0.16 0.84 -0.75 4.35 4.65 1up8B1 LEU 529 HB2 0.01 -0.04 0.03 -0.04 1.64 1.60 1up8B1 LEU 529 HB3 -0.04 0.02 0.03 -0.04 1.64 1.61 1up8B1 LEU 529 HG 0.09 -0.01 -0.20 -0.04 1.64 1.47 1up8B1 LEU 529 HD13 -0.19 -0.00 -0.06 -0.04 0.93 0.64 1up8B1 LEU 529 HD23 -0.33 0.04 -0.25 -0.04 0.89 0.31 1up8B1 THR 530 H 0.03 0.12 0.17 -0.55 8.28 8.05 1up8B1 THR 530 HA 0.05 0.31 0.96 -0.75 4.39 4.96 1up8B1 THR 530 HB 0.06 0.21 0.07 -0.04 4.32 4.61 1up8B1 THR 530 HG23 0.05 0.02 -0.17 -0.04 1.22 1.09 1up8B1 VAL 531 H 0.08 0.70 0.15 -0.55 8.24 8.61 1up8B1 VAL 531 HA 0.19 -0.01 0.44 -0.75 4.13 3.99 1up8B1 VAL 531 HB 0.08 0.09 0.15 -0.04 2.12 2.39 1up8B1 VAL 531 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.78 1up8B1 VAL 531 HG23 0.09 0.03 -0.05 -0.04 0.95 0.98 1up8B1 ALA 532 H 0.08 0.55 0.02 -0.55 8.40 8.51 1up8B1 ALA 532 HA 0.10 0.04 0.30 -0.75 4.34 4.03 1up8B1 ALA 532 HB3 0.08 0.02 0.04 -0.04 1.41 1.51 1up8B1 GLY 533 H 0.06 0.06 -0.21 -0.55 8.43 7.80 1up8B1 GLY 533 HA2 0.05 0.21 0.50 -0.51 4.01 4.27 1up8B1 GLY 533 HA3 0.03 -0.01 0.33 -0.51 4.01 3.86 1up8B1 GLU 534 H 0.05 0.55 -0.10 -0.55 8.60 8.55 1up8B1 GLU 534 HA -0.05 0.10 0.64 -0.75 4.29 4.23 1up8B1 GLU 534 HB2 -0.01 0.14 0.10 -0.04 2.09 2.27 1up8B1 GLU 534 HB3 -0.34 -0.20 0.08 -0.04 1.99 1.49 1up8B1 GLU 534 HG2 -0.08 0.06 0.01 -0.04 2.34 2.29 1up8B1 GLU 534 HG3 -0.22 -0.03 -0.01 -0.04 2.34 2.04 1up8B1 LEU 535 H 0.18 0.67 -0.06 -0.55 8.37 8.61 1up8B1 LEU 535 HA 0.20 -0.02 0.66 -0.75 4.35 4.44 1up8B1 LEU 535 HB2 0.12 0.15 0.15 -0.04 1.64 2.03 1up8B1 LEU 535 HB3 0.11 -0.05 0.02 -0.04 1.64 1.69 1up8B1 LEU 535 HG 0.13 0.11 0.02 -0.04 1.64 1.86 1up8B1 LEU 535 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.70 1up8B1 LEU 535 HD23 -0.09 -0.03 -0.03 -0.04 0.89 0.71 1up8B1 ASN 536 H 0.11 0.63 -0.08 -0.55 8.53 8.65 1up8B1 ASN 536 HA 0.15 -0.02 0.47 -0.75 4.76 4.60 1up8B1 ASN 536 HB2 0.08 0.21 0.15 -0.04 2.88 3.27 1up8B1 ASN 536 HB3 0.06 -0.13 -0.14 -0.04 2.79 2.54 1up8B1 ASN 536 HD21 0.25 -0.03 -0.05 -0.04 7.03 7.17 1up8B1 ASN 536 HD22 0.15 0.46 0.06 -0.04 7.74 8.36 1up8B1 LYS 537 H 0.02 0.51 -0.25 -0.55 8.42 8.14 1up8B1 LYS 537 HA -0.08 0.00 0.30 -0.75 4.32 3.80 1up8B1 LYS 537 HB2 -0.08 0.20 0.01 -0.04 1.87 1.96 1up8B1 LYS 537 HB3 -0.08 -0.07 0.11 -0.04 1.79 1.70 1up8B1 LYS 537 HG2 -0.20 -0.15 -0.05 -0.04 1.46 1.01 1up8B1 LYS 537 HG3 -0.20 0.04 0.07 -0.04 1.46 1.32 1up8B1 LYS 537 HD2 -0.17 -0.25 -0.16 -0.04 1.69 1.06 1up8B1 LYS 537 HD3 -0.22 0.14 -0.49 -0.04 1.68 1.07 1up8B1 LYS 537 HE2 -0.21 0.19 -0.12 -0.04 2.99 2.80 1up8B1 LYS 537 HE3 -0.16 -0.00 0.01 -0.04 2.99 2.80 1up8B1 LEU 538 H 0.04 0.50 -0.29 -0.55 8.37 8.07 1up8B1 LEU 538 HA -0.05 -0.04 0.41 -0.75 4.35 3.91 1up8B1 LEU 538 HB2 0.10 -0.02 0.13 -0.04 1.64 1.80 1up8B1 LEU 538 HB3 0.15 0.17 0.19 -0.04 1.64 2.10 1up8B1 LEU 538 HG 0.07 -0.03 -0.27 -0.04 1.64 1.36 1up8B1 LEU 538 HD13 -0.18 -0.03 -0.06 -0.04 0.93 0.62 1up8B1 LEU 538 HD23 0.05 0.00 -0.15 -0.04 0.89 0.75 1up8B1 ALA 539 H 0.12 0.58 -0.11 -0.55 8.40 8.44 1up8B1 ALA 539 HA 0.22 -0.06 0.45 -0.75 4.34 4.19 1up8B1 ALA 539 HB3 0.04 0.04 0.06 -0.04 1.41 1.52 1up8B1 ASP 540 H -0.02 0.66 -0.15 -0.55 8.40 8.35 1up8B1 ASP 540 HA -0.02 -0.07 0.47 -0.75 4.63 4.25 1up8B1 ASP 540 HB2 -0.07 0.18 0.16 -0.04 2.71 2.94 1up8B1 ASP 540 HB3 -0.06 -0.02 0.03 -0.04 2.70 2.61 1up8B1 ASN 541 H -0.05 0.54 -0.16 -0.55 8.53 8.32 1up8B1 ASN 541 HA -0.01 0.07 0.50 -0.75 4.76 4.57 1up8B1 ASN 541 HB2 -0.13 0.08 0.23 -0.04 2.88 3.02 1up8B1 ASN 541 HB3 -0.13 -0.05 0.01 -0.04 2.79 2.58 1up8B1 ASN 541 HD21 -0.42 0.41 0.10 -0.04 7.03 7.08 1up8B1 ASN 541 HD22 -0.23 -0.07 -0.02 -0.04 7.74 7.38 1up8B1 ILE 542 H -0.00 0.52 0.03 -0.55 8.25 8.25 1up8B1 ILE 542 HA 0.06 0.05 0.41 -0.75 4.18 3.96 1up8B1 ILE 542 HB 0.19 0.10 0.14 -0.04 1.89 2.27 1up8B1 ILE 542 HG12 -0.09 0.13 0.03 -0.04 1.49 1.51 1up8B1 ILE 542 HG13 -0.01 -0.10 -0.00 -0.04 1.21 1.06 1up8B1 ILE 542 HG23 0.37 -0.02 -0.09 -0.04 0.93 1.14 1up8B1 ILE 542 HD13 -0.47 -0.01 -0.05 -0.04 0.88 0.31 1up8B1 ALA 543 H 0.07 0.53 -0.17 -0.55 8.40 8.28 1up8B1 ALA 543 HA 0.08 -0.04 0.33 -0.75 4.34 3.95 1up8B1 ALA 543 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.42 1up8B1 ILE 544 H 0.06 0.65 -0.09 -0.55 8.25 8.32 1up8B1 ILE 544 HA 0.09 -0.05 0.50 -0.75 4.18 3.96 1up8B1 ILE 544 HB 0.18 0.15 0.12 -0.04 1.89 2.30 1up8B1 ILE 544 HG12 0.07 -0.03 0.08 -0.04 1.49 1.56 1up8B1 ILE 544 HG13 0.14 0.01 -0.08 -0.04 1.21 1.24 1up8B1 ILE 544 HG23 0.23 0.07 -0.02 -0.04 0.93 1.17 1up8B1 ILE 544 HD13 0.18 -0.03 -0.14 -0.04 0.88 0.85 1up8B1 GLY 545 H 0.10 0.57 -0.28 -0.55 8.43 8.27 1up8B1 GLY 545 HA2 0.11 -0.01 0.37 -0.51 4.01 3.97 1up8B1 GLY 545 HA3 0.11 0.12 0.21 -0.51 4.01 3.95 1up8B1 ARG 546 H 0.06 0.40 -0.36 -0.55 8.46 8.00 1up8B1 ARG 546 HA 0.01 0.08 0.41 -0.75 4.34 4.09 1up8B1 ARG 546 HB2 0.13 0.11 0.09 -0.04 1.90 2.20 1up8B1 ARG 546 HB3 0.17 -0.07 -0.00 -0.04 1.80 1.86 1up8B1 ARG 546 HG2 -0.00 0.27 0.11 -0.04 1.67 2.00 1up8B1 ARG 546 HG3 0.06 -0.19 0.05 -0.04 1.67 1.54 1up8B1 ARG 546 HD2 -0.11 0.03 -0.04 -0.04 3.22 3.05 1up8B1 ARG 546 HD3 -0.91 0.03 0.03 -0.04 3.22 2.33 1up8B1 ASN 547 H 0.05 0.28 -0.17 -0.55 8.53 8.15 1up8B1 ASN 547 HA -0.03 0.01 0.57 -0.75 4.76 4.56 1up8B1 ASN 547 HB2 0.06 0.17 0.13 -0.04 2.88 3.20 1up8B1 ASN 547 HB3 0.04 -0.02 0.03 -0.04 2.79 2.80 1up8B1 ASN 547 HD21 0.12 -0.04 -0.49 -0.04 7.03 6.57 1up8B1 ASN 547 HD22 0.20 0.03 -0.14 -0.04 7.74 7.78 1up8B1 MET 548 H -0.01 0.54 -0.20 -0.55 8.47 8.26 1up8B1 MET 548 HA -0.13 0.03 0.32 -0.75 4.52 3.99 1up8B1 MET 548 HB2 0.02 0.09 0.10 -0.04 2.15 2.31 1up8B1 MET 548 HB3 -0.04 -0.04 -0.01 -0.04 2.03 1.90 1up8B1 MET 548 HG2 -0.13 -0.04 -0.01 -0.04 2.63 2.41 1up8B1 MET 548 HG3 0.02 0.09 -0.00 -0.04 2.56 2.62 1up8B1 MET 548 HE3 0.23 0.02 -0.00 -0.04 2.10 2.30 1up8B1 ALA 549 H -0.13 0.32 -0.39 -0.55 8.40 7.66 1up8B1 ALA 549 HA -0.35 0.09 0.71 -0.75 4.34 4.04 1up8B1 ALA 549 HB3 -0.69 -0.01 0.09 -0.04 1.41 0.76 1up8B1 GLY 550 H -0.19 0.34 -0.32 -0.55 8.43 7.72 1up8B1 GLY 550 HA2 -0.20 0.08 0.27 -0.51 4.01 3.64 1up8B1 GLY 550 HA3 -0.23 0.13 0.59 -0.51 4.01 3.99 1up8B1 VAL 551 H -0.19 0.45 0.09 -0.55 8.24 8.04 1up8B1 VAL 551 HA -0.23 0.19 1.04 -0.75 4.13 4.37 1up8B1 VAL 551 HB -0.22 -0.03 0.15 -0.04 2.12 1.98 1up8B1 VAL 551 HG13 -0.13 0.02 -0.32 -0.04 0.97 0.50 1up8B1 VAL 551 HG23 -0.07 0.04 -0.03 -0.04 0.95 0.84 1up8B1 HIS 552 H -0.10 0.24 -0.03 -0.55 8.41 7.98 1up8B1 HIS 552 HA -0.13 0.15 0.62 -0.75 4.63 4.51 1up8B1 HIS 552 HB2 -0.01 -0.07 -0.12 -0.04 3.26 3.03 1up8B1 HIS 552 HB3 0.04 0.04 0.03 -0.04 3.20 3.26 1up8B1 HIS 552 HD2 0.02 -0.06 -0.09 -0.04 6.97 6.80 1up8B1 HIS 552 HE1 0.07 0.29 0.05 -0.04 7.75 8.10 1up8B1 TYR 553 H 0.26 0.14 0.12 -0.55 8.29 8.25 1up8B1 TYR 553 HA 0.11 0.27 0.83 -0.75 4.56 5.01 1up8B1 TYR 553 HB2 0.11 -0.17 -0.03 -0.04 3.06 2.93 1up8B1 TYR 553 HB3 0.09 -0.03 0.09 -0.04 2.98 3.09 1up8B1 TYR 553 HD2 0.08 -0.02 -0.03 -0.04 7.15 7.14 1up8B1 TYR 553 HE2 0.03 0.13 -0.04 -0.04 6.85 6.94 1up8B1 PHE 554 H 0.37 0.22 0.13 -0.55 8.34 8.52 1up8B1 PHE 554 HA 0.14 0.10 0.35 -0.75 4.62 4.46 1up8B1 PHE 554 HB2 0.15 0.09 0.14 -0.04 3.15 3.49 1up8B1 PHE 554 HB3 0.11 -0.05 0.14 -0.04 3.06 3.22 1up8B1 PHE 554 HD2 0.14 -0.01 -0.11 -0.04 7.28 7.25 1up8B1 PHE 554 HE2 0.02 0.14 0.01 -0.04 7.38 7.51 1up8B1 PHE 554 HZ -0.08 0.03 -0.04 -0.04 7.32 7.19 1up8B1 SER 555 H 0.29 0.11 -0.10 -0.55 8.46 8.22 1up8B1 SER 555 HA 0.23 0.09 0.35 -0.75 4.49 4.41 1up8B1 SER 555 HB2 0.18 0.08 0.02 -0.04 3.95 4.20 1up8B1 SER 555 HB3 0.15 0.05 0.07 -0.04 3.93 4.16 1up8B1 ASP 556 H 0.25 0.11 -0.31 -0.55 8.40 7.90 1up8B1 ASP 556 HA 0.16 0.03 0.38 -0.75 4.63 4.45 1up8B1 ASP 556 HB2 0.06 0.11 0.04 -0.04 2.71 2.88 1up8B1 ASP 556 HB3 -0.09 0.02 0.02 -0.04 2.70 2.60 1up8B1 GLN 557 H -0.04 0.45 -0.34 -0.55 8.47 7.99 1up8B1 GLN 557 HA -0.15 -0.02 0.37 -0.75 4.36 3.81 1up8B1 GLN 557 HB2 -0.20 0.10 0.13 -0.04 2.15 2.14 1up8B1 GLN 557 HB3 -0.10 -0.07 -0.02 -0.04 2.02 1.80 1up8B1 GLN 557 HG2 -0.01 0.18 -0.08 -0.04 2.40 2.46 1up8B1 GLN 557 HG3 -0.01 0.10 -0.17 -0.04 2.39 2.26 1up8B1 GLN 557 HE21 -0.12 -0.14 0.01 -0.04 6.97 6.68 1up8B1 GLN 557 HE22 -0.00 0.28 0.11 -0.04 7.69 8.04 1up8B1 PHE 558 H -0.18 0.47 0.11 -0.55 8.34 8.18 1up8B1 PHE 558 HA -0.22 0.00 0.37 -0.75 4.62 4.03 1up8B1 PHE 558 HB2 -0.46 0.02 0.10 -0.04 3.15 2.77 1up8B1 PHE 558 HB3 -0.12 0.02 0.10 -0.04 3.06 3.01 1up8B1 PHE 558 HD2 -0.04 -0.05 -0.07 -0.04 7.28 7.08 1up8B1 PHE 558 HE2 0.02 0.01 -0.13 -0.04 7.38 7.24 1up8B1 PHE 558 HZ 0.06 0.05 -0.10 -0.04 7.32 7.28 1up8B1 GLU 559 H 0.05 0.47 -0.13 -0.55 8.60 8.45 1up8B1 GLU 559 HA -0.16 0.04 0.39 -0.75 4.29 3.81 1up8B1 GLU 559 HB2 -0.08 0.09 0.07 -0.04 2.09 2.12 1up8B1 GLU 559 HB3 -0.07 -0.02 0.05 -0.04 1.99 1.92 1up8B1 GLU 559 HG2 0.23 0.01 0.06 -0.04 2.34 2.60 1up8B1 GLU 559 HG3 0.26 0.04 -0.03 -0.04 2.34 2.57 1up8B1 SER 560 H -0.17 0.39 -0.35 -0.55 8.46 7.78 1up8B1 SER 560 HA -0.15 0.04 0.57 -0.75 4.49 4.19 1up8B1 SER 560 HB2 -0.15 0.17 0.20 -0.04 3.95 4.14 1up8B1 SER 560 HB3 -0.11 -0.10 -0.02 -0.04 3.93 3.66 1up8B1 LEU 561 H -0.21 0.53 -0.10 -0.55 8.37 8.05 1up8B1 LEU 561 HA -0.06 0.05 0.46 -0.75 4.35 4.05 1up8B1 LEU 561 HB2 -0.40 0.12 0.15 -0.04 1.64 1.47 1up8B1 LEU 561 HB3 -0.43 -0.05 0.05 -0.04 1.64 1.17 1up8B1 LEU 561 HG -0.14 0.05 0.02 -0.04 1.64 1.52 1up8B1 LEU 561 HD13 -0.18 -0.03 -0.11 -0.04 0.93 0.58 1up8B1 LEU 561 HD23 -0.13 0.01 -0.03 -0.04 0.89 0.70 1up8B1 LEU 562 H -0.28 0.44 -0.18 -0.55 8.37 7.80 1up8B1 LEU 562 HA 0.06 -0.01 0.43 -0.75 4.35 4.07 1up8B1 LEU 562 HB2 -0.16 0.19 0.15 -0.04 1.64 1.77 1up8B1 LEU 562 HB3 -0.07 -0.02 0.05 -0.04 1.64 1.56 1up8B1 LEU 562 HG -0.75 0.18 0.05 -0.04 1.64 1.08 1up8B1 LEU 562 HD13 -0.15 -0.00 -0.02 -0.04 0.93 0.72 1up8B1 LEU 562 HD23 -0.16 -0.03 -0.04 -0.04 0.89 0.63 1up8B1 LEU 563 H -0.08 0.33 -0.24 -0.55 8.37 7.84 1up8B1 LEU 563 HA -0.02 0.07 0.44 -0.75 4.35 4.07 1up8B1 LEU 563 HB2 -0.06 0.10 0.09 -0.04 1.64 1.73 1up8B1 LEU 563 HB3 -0.06 0.03 0.11 -0.04 1.64 1.68 1up8B1 LEU 563 HG -0.02 -0.03 -0.13 -0.04 1.64 1.42 1up8B1 LEU 563 HD13 0.00 0.02 -0.18 -0.04 0.93 0.73 1up8B1 LEU 563 HD23 -0.03 -0.01 -0.18 -0.04 0.89 0.64 1up8B1 GLY 564 H -0.02 0.52 -0.02 -0.55 8.43 8.36 1up8B1 GLY 564 HA2 -0.02 0.02 0.54 -0.51 4.01 4.04 1up8B1 GLY 564 HA3 -0.01 0.15 0.43 -0.51 4.01 4.06 1up8B1 GLU 565 H 0.04 0.46 -0.29 -0.55 8.60 8.28 1up8B1 GLU 565 HA -0.11 0.06 0.42 -0.75 4.29 3.91 1up8B1 GLU 565 HB2 -0.21 0.03 0.11 -0.04 2.09 1.97 1up8B1 GLU 565 HB3 -0.01 0.16 0.17 -0.04 1.99 2.26 1up8B1 GLU 565 HG2 -0.13 0.03 -0.25 -0.04 2.34 1.94 1up8B1 GLU 565 HG3 -0.30 -0.01 0.02 -0.04 2.34 2.00 1up8B1 GLN 566 H -0.03 0.51 -0.07 -0.55 8.47 8.34 1up8B1 GLN 566 HA -0.03 -0.02 0.49 -0.75 4.36 4.05 1up8B1 GLN 566 HB2 -0.02 0.17 0.18 -0.04 2.15 2.45 1up8B1 GLN 566 HB3 -0.01 -0.01 -0.04 -0.04 2.02 1.92 1up8B1 GLN 566 HG2 -0.01 -0.04 0.06 -0.04 2.40 2.37 1up8B1 GLN 566 HG3 -0.01 0.04 0.10 -0.04 2.39 2.47 1up8B1 GLN 566 HE21 0.00 0.04 -0.04 -0.04 6.97 6.93 1up8B1 GLN 566 HE22 -0.01 0.05 -0.15 -0.04 7.69 7.54 1up8B1 VAL 567 H -0.03 0.41 -0.27 -0.55 8.24 7.81 1up8B1 VAL 567 HA -0.02 0.05 0.47 -0.75 4.13 3.88 1up8B1 VAL 567 HB -0.03 0.06 0.16 -0.04 2.12 2.27 1up8B1 VAL 567 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.69 1up8B1 VAL 567 HG23 -0.02 0.06 0.00 -0.04 0.95 0.96 1up8B1 ALA 568 H -0.05 0.53 -0.04 -0.55 8.40 8.29 1up8B1 ALA 568 HA -0.05 -0.01 0.46 -0.75 4.34 3.98 1up8B1 ALA 568 HB3 -0.08 -0.00 0.15 -0.04 1.41 1.44 1up8B1 ILE 569 H -0.06 0.62 -0.11 -0.55 8.25 8.15 1up8B1 ILE 569 HA -0.06 -0.03 0.38 -0.75 4.18 3.73 1up8B1 ILE 569 HB -0.04 0.14 0.15 -0.04 1.89 2.10 1up8B1 ILE 569 HG12 -0.06 -0.05 -0.02 -0.04 1.49 1.33 1up8B1 ILE 569 HG13 -0.09 0.05 0.03 -0.04 1.21 1.17 1up8B1 ILE 569 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.72 1up8B1 ILE 569 HD13 -0.07 -0.02 -0.09 -0.04 0.88 0.66 1up8B1 GLY 570 H -0.03 0.53 -0.16 -0.55 8.43 8.22 1up8B1 GLY 570 HA2 -0.01 0.02 0.39 -0.51 4.01 3.90 1up8B1 GLY 570 HA3 -0.02 0.11 0.34 -0.51 4.01 3.93 1up8B1 ILE 571 H -0.02 0.55 -0.12 -0.55 8.25 8.11 1up8B1 ILE 571 HA -0.00 -0.06 0.51 -0.75 4.18 3.88 1up8B1 ILE 571 HB -0.03 0.15 0.17 -0.04 1.89 2.14 1up8B1 ILE 571 HG12 -0.01 -0.08 -0.18 -0.04 1.49 1.18 1up8B1 ILE 571 HG13 -0.01 0.01 0.05 -0.04 1.21 1.22 1up8B1 ILE 571 HG23 -0.00 -0.03 -0.13 -0.04 0.93 0.73 1up8B1 ILE 571 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.74 1up8B1 LEU 572 H -0.03 0.51 -0.15 -0.55 8.37 8.15 1up8B1 LEU 572 HA 0.04 -0.01 0.40 -0.75 4.35 4.03 1up8B1 LEU 572 HB2 -0.05 0.16 0.13 -0.04 1.64 1.84 1up8B1 LEU 572 HB3 -0.03 -0.09 -0.01 -0.04 1.64 1.46 1up8B1 LEU 572 HG -0.15 0.16 0.01 -0.04 1.64 1.62 1up8B1 LEU 572 HD13 -0.32 -0.02 -0.09 -0.04 0.93 0.45 1up8B1 LEU 572 HD23 -0.39 -0.03 -0.04 -0.04 0.89 0.39 1up8B1 GLU 573 H 0.01 0.52 -0.11 -0.55 8.60 8.47 1up8B1 GLU 573 HA 0.04 0.03 0.49 -0.75 4.29 4.09 1up8B1 GLU 573 HB2 0.00 0.09 0.17 -0.04 2.09 2.32 1up8B1 GLU 573 HB3 0.01 -0.00 -0.03 -0.04 1.99 1.92 1up8B1 GLU 573 HG2 0.01 -0.00 0.03 -0.04 2.34 2.34 1up8B1 GLU 573 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 1up8B1 GLU 574 H 0.02 0.50 -0.08 -0.55 8.60 8.49 1up8B1 GLU 574 HA 0.01 0.07 0.46 -0.75 4.29 4.08 1up8B1 GLU 574 HB2 0.01 0.02 0.19 -0.04 2.09 2.26 1up8B1 GLU 574 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.95 1up8B1 GLU 574 HG2 -0.01 0.08 0.08 -0.04 2.34 2.45 1up8B1 GLU 574 HG3 -0.00 0.05 0.07 -0.04 2.34 2.42 1up8B1 GLN 575 H 0.06 0.52 -0.10 -0.55 8.47 8.41 1up8B1 GLN 575 HA 0.03 0.02 0.51 -0.75 4.36 4.16 1up8B1 GLN 575 HB2 0.19 0.12 0.10 -0.04 2.15 2.52 1up8B1 GLN 575 HB3 0.22 -0.10 0.03 -0.04 2.02 2.14 1up8B1 GLN 575 HG2 0.04 -0.06 0.03 -0.04 2.40 2.36 1up8B1 GLN 575 HG3 0.05 0.25 0.10 -0.04 2.39 2.75 1up8B1 GLN 575 HE21 0.06 -0.05 -0.05 -0.04 6.97 6.89 1up8B1 GLN 575 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 1up8B1 SER 576 H 0.15 0.40 -0.37 -0.55 8.46 8.09 1up8B1 SER 576 HA 0.43 -0.04 0.44 -0.75 4.49 4.57 1up8B1 SER 576 HB2 0.01 -0.03 0.14 -0.04 3.95 4.04 1up8B1 SER 576 HB3 0.12 0.06 0.18 -0.04 3.93 4.26 1up8B1 LEU 577 H 0.05 0.37 -0.45 -0.55 8.37 7.79 1up8B1 LEU 577 HA 0.03 0.09 0.52 -0.75 4.35 4.24 1up8B1 LEU 577 HB2 -0.01 0.12 0.08 -0.04 1.64 1.79 1up8B1 LEU 577 HB3 -0.01 -0.08 0.13 -0.04 1.64 1.65 1up8B1 LEU 577 HG 0.01 0.11 0.08 -0.04 1.64 1.80 1up8B1 LEU 577 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1up8B1 LEU 577 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1up8B1 THR 578 H -0.06 0.53 -0.37 -0.55 8.28 7.84 1up8B1 THR 578 HA -0.09 0.13 0.63 -0.75 4.39 4.30 1up8B1 THR 578 HB -0.25 -0.11 0.13 -0.04 4.32 4.05 1up8B1 THR 578 HG23 -0.10 -0.01 -0.00 -0.04 1.22 1.06 1up8B1 TYR 579 H 0.14 0.36 -0.19 -0.55 8.29 8.05 1up8B1 TYR 579 HA 0.12 0.07 0.73 -0.75 4.56 4.73 1up8B1 TYR 579 HB2 0.36 0.20 0.02 -0.04 3.06 3.59 1up8B1 TYR 579 HB3 0.39 -0.20 0.03 -0.04 2.98 3.16 1up8B1 TYR 579 HD2 0.19 0.04 0.01 -0.04 7.15 7.35 1up8B1 TYR 579 HE2 0.07 -0.03 -0.15 -0.04 6.85 6.70 1up8B1 GLY 580 H 0.24 0.06 0.16 -0.55 8.43 8.34 1up8B1 GLY 580 HA2 0.11 0.18 0.65 -0.51 4.01 4.44 1up8B1 GLY 580 HA3 0.13 -0.05 0.32 -0.51 4.01 3.90 1up8B1 GLU 581 H 0.31 -0.04 -0.08 -0.55 8.60 8.24 1up8B1 GLU 581 HA 0.07 0.06 0.29 -0.75 4.29 3.95 1up8B1 GLU 581 HB2 0.13 -0.01 -0.04 -0.04 2.09 2.14 1up8B1 GLU 581 HB3 -0.16 0.07 -0.08 -0.04 1.99 1.78 1up8B1 GLU 581 HG2 -0.16 0.03 -0.03 -0.04 2.34 2.13 1up8B1 GLU 581 HG3 0.07 0.02 -0.02 -0.04 2.34 2.36 1up8B1 ASN 582 H -0.02 0.09 0.13 -0.55 8.53 8.19 1up8B1 ASN 582 HA -0.00 0.18 0.74 -0.75 4.76 4.92 1up8B1 ASN 582 HB2 -0.00 0.04 0.07 -0.04 2.88 2.94 1up8B1 ASN 582 HB3 -0.03 -0.06 0.19 -0.04 2.79 2.85 1up8B1 ASN 582 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 1up8B1 ASN 582 HD22 -0.02 -0.04 0.02 -0.04 7.74 7.66 1up8B1 PHE 583 H -0.16 0.38 0.19 -0.55 8.34 8.20 1up8B1 PHE 583 HA -0.20 0.15 0.60 -0.75 4.62 4.41 1up8B1 PHE 583 HB2 -0.57 0.16 0.17 -0.04 3.15 2.87 1up8B1 PHE 583 HB3 -0.50 -0.02 -0.53 -0.04 3.06 1.97 1up8B1 PHE 583 HD2 -0.52 0.02 -0.40 -0.04 7.28 6.34 1up8B1 PHE 583 HE2 -0.51 -0.05 -0.14 -0.04 7.38 6.64 1up8B1 PHE 583 HZ -0.74 -0.01 -0.09 -0.04 7.32 6.43 1up8B1 PHE 584 H -0.38 0.55 0.16 -0.55 8.34 8.12 1up8B1 PHE 584 HA -0.47 0.10 0.41 -0.75 4.62 3.91 1up8B1 PHE 584 HB2 -0.11 -0.15 0.01 -0.04 3.15 2.87 1up8B1 PHE 584 HB3 -0.20 0.19 -0.08 -0.04 3.06 2.93 1up8B1 PHE 584 HD2 -0.08 0.04 -0.40 -0.04 7.28 6.80 1up8B1 PHE 584 HE2 -0.05 -0.01 -0.10 -0.04 7.38 7.18 1up8B1 PHE 584 HZ -0.04 -0.01 -0.06 -0.04 7.32 7.16 1up8B1 PHE 585 H 0.20 -0.01 0.12 -0.55 8.34 8.10 1up8B1 PHE 585 HA -0.10 0.23 0.80 -0.75 4.62 4.80 1up8B1 PHE 585 HB2 0.03 -0.12 0.09 -0.04 3.15 3.11 1up8B1 PHE 585 HB3 0.00 0.13 -0.08 -0.04 3.06 3.07 1up8B1 PHE 585 HD2 -0.05 0.11 -0.11 -0.04 7.28 7.19 1up8B1 PHE 585 HE2 -0.25 0.01 -0.07 -0.04 7.38 7.03 1up8B1 PHE 585 HZ -0.08 -0.06 -0.06 -0.04 7.32 7.08 1up8B1 ASN 586 H 0.05 0.27 0.11 -0.55 8.53 8.41 1up8B1 ASN 586 HA 0.23 0.13 0.75 -0.75 4.76 5.11 1up8B1 ASN 586 HB2 0.26 -0.01 0.01 -0.04 2.88 3.09 1up8B1 ASN 586 HB3 0.05 0.00 0.17 -0.04 2.79 2.97 1up8B1 ASN 586 HD21 0.09 -0.01 -0.09 -0.04 7.03 6.97 1up8B1 ASN 586 HD22 0.17 -0.00 -0.06 -0.04 7.74 7.81 1up8B1 LEU 587 H 0.09 0.56 0.16 -0.55 8.37 8.63 1up8B1 LEU 587 HA 0.05 0.27 0.84 -0.75 4.35 4.76 1up8B1 LEU 587 HB2 0.02 -0.00 -0.11 -0.04 1.64 1.51 1up8B1 LEU 587 HB3 0.02 0.04 0.10 -0.04 1.64 1.76 1up8B1 LEU 587 HG -0.06 -0.09 -0.55 -0.04 1.64 0.90 1up8B1 LEU 587 HD13 -0.08 0.04 -0.06 -0.04 0.93 0.79 1up8B1 LEU 587 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.66 1up8B1 PRO 588 HA 0.02 0.11 0.66 -0.51 4.44 4.73 1up8B1 PRO 588 HB2 0.05 0.06 -0.03 -0.04 2.28 2.32 1up8B1 PRO 588 HB3 0.05 -0.00 -0.00 -0.04 2.02 2.02 1up8B1 PRO 588 HG2 0.05 -0.01 0.07 -0.04 2.03 2.10 1up8B1 PRO 588 HG3 0.06 -0.02 -0.00 -0.04 2.03 2.02 1up8B1 PRO 588 HD2 0.04 0.11 0.06 -0.04 3.68 3.85 1up8B1 PRO 588 HD3 0.06 0.18 -0.07 -0.04 3.65 3.78 1up8B1 LYS 589 H -0.00 0.71 0.31 -0.55 8.42 8.89 1up8B1 LYS 589 HA -0.19 0.11 0.38 -0.75 4.32 3.88 1up8B1 LYS 589 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 1up8B1 LYS 589 HB3 -0.04 -0.15 0.11 -0.04 1.79 1.67 1up8B1 LYS 589 HG2 -0.09 0.02 -0.03 -0.04 1.46 1.31 1up8B1 LYS 589 HG3 -0.04 0.09 -0.00 -0.04 1.46 1.47 1up8B1 LYS 589 HD2 -0.02 0.02 -0.09 -0.04 1.69 1.56 1up8B1 LYS 589 HD3 -0.00 -0.03 -0.13 -0.04 1.68 1.47 1up8B1 LYS 589 HE2 -0.01 -0.10 -0.01 -0.04 2.99 2.83 1up8B1 LYS 589 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.90 1up8B1 PHE 590 H -0.18 0.15 0.15 -0.55 8.34 7.92 1up8B1 PHE 590 HA 0.04 0.14 0.42 -0.75 4.62 4.46 1up8B1 PHE 590 HB2 -0.01 -0.02 0.07 -0.04 3.15 3.16 1up8B1 PHE 590 HB3 0.05 0.03 0.05 -0.04 3.06 3.15 1up8B1 PHE 590 HD2 -0.03 0.02 -0.04 -0.04 7.28 7.19 1up8B1 PHE 590 HE2 -0.04 0.09 -0.02 -0.04 7.38 7.37 1up8B1 PHE 590 HZ -0.05 0.01 0.02 -0.04 7.32 7.26 1up8B1 ASP 591 H 0.11 -0.00 -0.30 -0.55 8.40 7.66 1up8B1 ASP 591 HA 0.15 0.24 0.64 -0.75 4.63 4.90 1up8B1 ASP 591 HB2 0.09 0.07 0.12 -0.04 2.71 2.95 1up8B1 ASP 591 HB3 0.11 -0.02 0.03 -0.04 2.70 2.78 1up8B1 GLY 592 H 0.10 0.41 -0.49 -0.55 8.43 7.90 1up8B1 GLY 592 HA2 0.07 0.03 0.25 -0.51 4.01 3.85 1up8B1 GLY 592 HA3 0.06 0.12 0.53 -0.51 4.01 4.22 1up8B1 THR 593 H 0.05 -0.05 -0.37 -0.55 8.28 7.35 1up8B1 THR 593 HA 0.03 0.26 0.94 -0.75 4.39 4.86 1up8B1 THR 593 HB 0.02 0.01 0.09 -0.04 4.32 4.40 1up8B1 THR 593 HG23 0.03 0.03 -0.15 -0.04 1.22 1.09 1up8B1 THR 594 H 0.02 0.22 0.14 -0.55 8.28 8.11 1up8B1 THR 594 HA 0.02 0.30 1.04 -0.75 4.39 4.99 1up8B1 THR 594 HB 0.03 -0.03 0.05 -0.04 4.32 4.33 1up8B1 THR 594 HG23 0.06 0.00 -0.29 -0.04 1.22 0.95 1up8B1 ILE 595 H 0.01 0.45 0.26 -0.55 8.25 8.43 1up8B1 ILE 595 HA -0.00 0.16 0.82 -0.75 4.18 4.40 1up8B1 ILE 595 HB -0.01 -0.02 -0.01 -0.04 1.89 1.82 1up8B1 ILE 595 HG12 0.00 0.04 -0.25 -0.04 1.49 1.24 1up8B1 ILE 595 HG13 -0.02 -0.00 0.08 -0.04 1.21 1.23 1up8B1 ILE 595 HG23 -0.00 0.00 -0.01 -0.04 0.93 0.88 1up8B1 ILE 595 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.78 1up8B1 GLN 596 H -0.03 0.22 0.12 -0.55 8.47 8.23 1up8B1 GLN 596 HA 0.16 0.28 0.98 -0.75 4.36 5.03 1up8B1 GLN 596 HB2 -0.24 0.01 0.12 -0.04 2.15 2.00 1up8B1 GLN 596 HB3 -0.52 0.02 -0.03 -0.04 2.02 1.45 1up8B1 GLN 596 HG2 0.13 -0.00 -0.10 -0.04 2.40 2.39 1up8B1 GLN 596 HG3 -0.01 -0.08 -0.30 -0.04 2.39 1.96 1up8B1 GLN 596 HE21 -0.19 -0.00 -0.05 -0.04 6.97 6.68 1up8B1 GLN 596 HE22 -0.26 0.00 -0.08 -0.04 7.69 7.31 1up8B1 ILE 597 H 0.23 0.65 0.21 -0.55 8.25 8.79 1up8B1 ILE 597 HA 0.03 0.28 0.77 -0.75 4.18 4.51 1up8B1 ILE 597 HB 0.19 -0.03 0.03 -0.04 1.89 2.05 1up8B1 ILE 597 HG12 0.03 0.05 -0.21 -0.04 1.49 1.31 1up8B1 ILE 597 HG13 0.06 -0.07 -0.53 -0.04 1.21 0.63 1up8B1 ILE 597 HG23 0.08 0.01 -0.12 -0.04 0.93 0.86 1up8B1 ILE 597 HD13 0.01 0.01 -0.08 -0.04 0.88 0.77