============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 36 0.900 55.983 30.915 9.687 -99.200 -91.000 HIS 52 0.900 70.486 11.586 22.699 -99.200 -91.000 TYR 64 0.840 70.676 24.090 18.190 -99.200 -91.000 HIS 83 0.900 59.827 21.501 3.269 -99.200 -91.000 PHE 91 1.000 71.740 7.342 16.557 -99.200 -91.000 HIS 128 0.900 48.782 1.402 19.804 -99.200 -91.000 TYR 142 0.840 55.961 -0.165 11.255 -99.200 -91.000 TYR 148 0.840 58.230 -2.642 18.782 -99.200 -91.000 PHE 157 1.000 48.602 13.711 9.156 -99.200 -91.000 PHE 172 1.000 52.295 5.564 20.431 -99.200 -91.000 TYR 200 0.840 53.251 12.894 30.747 -99.200 -91.000 PHE 211 1.000 56.489 27.476 20.634 -99.200 -91.000 HIS 219 0.900 33.182 16.583 26.813 -99.200 -91.000 TYR 220 0.840 41.311 15.811 27.852 -99.200 -91.000 PHE 223 1.000 42.132 15.398 21.699 -99.200 -91.000 TYR 231 0.840 52.641 24.527 15.785 -99.200 -91.000 TYR 237 0.840 57.337 28.003 26.822 -99.200 -91.000 TYR 248 0.840 63.030 10.727 40.693 -99.200 -91.000 PHE 249 1.000 66.049 16.375 43.884 -99.200 -91.000 PHE 276 1.000 55.848 12.129 44.075 -99.200 -91.000 TRP 289 1.040 50.274 22.519 46.672 -99.200 -91.000 TRP6 289 1.020 50.814 21.536 44.597 -99.200 -91.000 TYR 293 0.840 57.010 27.776 47.711 -99.200 -91.000 HIS 310 0.900 46.845 10.427 38.776 -99.200 -91.000 PHE 324 1.000 62.638 4.572 52.923 -99.200 -91.000 TYR 335 0.840 50.764 -3.346 29.517 -99.200 -91.000 TRP 337 1.040 54.926 2.347 35.856 -99.200 -91.000 TRP6 337 1.020 55.667 1.711 38.011 -99.200 -91.000 PHE 346 1.000 62.022 -8.640 35.277 -99.200 -91.000 HIS 363 0.900 49.439 -7.549 31.836 -99.200 -91.000 TYR 365 0.840 48.017 -5.982 40.282 -99.200 -91.000 PHE 376 1.000 75.004 -3.281 49.122 -99.200 -91.000 TYR 382 0.840 66.236 -3.712 35.607 -99.200 -91.000 HIS 385 0.900 64.800 8.859 32.675 -99.200 -91.000 PHE 391 1.000 64.756 0.480 43.318 -99.200 -91.000 PHE 413 1.000 67.797 16.175 38.466 -99.200 -91.000 TYR 416 0.840 68.498 11.867 41.771 -99.200 -91.000 PHE 417 1.000 72.714 9.177 41.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x8tA1 MET 1 HA -0.02 -0.16 0.25 -0.75 4.52 3.85 1x8tA1 MET 1 HB2 -0.03 -0.02 0.05 -0.04 2.15 2.11 1x8tA1 MET 1 HB3 -0.02 0.02 0.06 -0.04 2.03 2.05 1x8tA1 MET 1 HG2 -0.04 -0.02 -0.04 -0.04 2.63 2.50 1x8tA1 MET 1 HG3 -0.03 0.14 -0.29 -0.04 2.56 2.34 1x8tA1 MET 1 HE3 -0.06 -0.01 -0.01 -0.04 2.10 1.98 1x8tA1 GLU 2 H -0.01 -0.01 0.14 -0.55 8.60 8.17 1x8tA1 GLU 2 HA -0.02 0.18 0.58 -0.75 4.29 4.27 1x8tA1 GLU 2 HB2 -0.01 0.04 0.14 -0.04 2.09 2.21 1x8tA1 GLU 2 HB3 -0.01 -0.17 0.10 -0.04 1.99 1.86 1x8tA1 GLU 2 HG2 -0.03 0.06 0.10 -0.04 2.34 2.43 1x8tA1 GLU 2 HG3 -0.02 0.08 0.10 -0.04 2.34 2.46 1x8tA1 SER 3 H -0.03 0.32 0.27 -0.55 8.46 8.47 1x8tA1 SER 3 HA -0.05 0.11 0.70 -0.75 4.49 4.49 1x8tA1 SER 3 HB2 -0.03 0.01 -0.12 -0.04 3.95 3.77 1x8tA1 SER 3 HB3 -0.02 0.07 -0.30 -0.04 3.93 3.63 1x8tA1 LEU 4 H -0.10 0.65 0.29 -0.55 8.37 8.67 1x8tA1 LEU 4 HA -0.11 0.14 0.84 -0.75 4.35 4.46 1x8tA1 LEU 4 HB2 -0.27 -0.06 -0.10 -0.04 1.64 1.17 1x8tA1 LEU 4 HB3 -0.41 -0.01 0.13 -0.04 1.64 1.31 1x8tA1 LEU 4 HG -0.24 0.05 0.00 -0.04 1.64 1.41 1x8tA1 LEU 4 HD13 -1.06 -0.03 -0.05 -0.04 0.93 -0.25 1x8tA1 LEU 4 HD23 -0.31 0.03 -0.39 -0.04 0.89 0.19 1x8tA1 THR 5 H -0.06 0.21 0.14 -0.55 8.28 8.03 1x8tA1 THR 5 HA 0.01 0.26 1.14 -0.75 4.39 5.05 1x8tA1 THR 5 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 1x8tA1 THR 5 HG23 0.09 0.02 -0.28 -0.04 1.22 1.01 1x8tA1 LEU 6 H 0.03 0.71 0.35 -0.55 8.37 8.92 1x8tA1 LEU 6 HA 0.02 0.07 0.83 -0.75 4.35 4.51 1x8tA1 LEU 6 HB2 0.07 -0.00 0.19 -0.04 1.64 1.86 1x8tA1 LEU 6 HB3 0.07 0.17 0.01 -0.04 1.64 1.86 1x8tA1 LEU 6 HG -0.01 -0.08 -0.10 -0.04 1.64 1.41 1x8tA1 LEU 6 HD13 0.26 0.00 0.02 -0.04 0.93 1.17 1x8tA1 LEU 6 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.86 1x8tA1 GLN 7 H 0.03 0.09 0.14 -0.55 8.47 8.18 1x8tA1 GLN 7 HA 0.05 0.06 0.60 -0.75 4.36 4.32 1x8tA1 GLN 7 HB2 0.02 -0.00 0.06 -0.04 2.15 2.19 1x8tA1 GLN 7 HB3 0.03 0.09 0.09 -0.04 2.02 2.18 1x8tA1 GLN 7 HG2 0.02 -0.01 -0.04 -0.04 2.40 2.34 1x8tA1 GLN 7 HG3 0.02 -0.04 0.02 -0.04 2.39 2.35 1x8tA1 GLN 7 HE21 0.00 -0.02 0.01 -0.04 6.97 6.91 1x8tA1 GLN 7 HE22 0.00 -0.03 0.00 -0.04 7.69 7.63 1x8tA1 PRO 8 HA 0.06 0.33 0.44 -0.51 4.44 4.76 1x8tA1 PRO 8 HB2 0.04 -0.13 -0.02 -0.04 2.28 2.12 1x8tA1 PRO 8 HB3 0.05 0.50 0.06 -0.04 2.02 2.58 1x8tA1 PRO 8 HG2 0.05 0.08 -0.12 -0.04 2.03 2.00 1x8tA1 PRO 8 HG3 0.07 -0.00 -0.74 -0.04 2.03 1.32 1x8tA1 PRO 8 HD2 0.04 0.01 0.13 -0.04 3.68 3.82 1x8tA1 PRO 8 HD3 0.06 0.01 0.13 -0.04 3.65 3.81 1x8tA1 ILE 9 H 0.04 0.75 0.31 -0.55 8.25 8.80 1x8tA1 ILE 9 HA 0.02 0.02 0.77 -0.75 4.18 4.24 1x8tA1 ILE 9 HB 0.01 0.01 -0.02 -0.04 1.89 1.84 1x8tA1 ILE 9 HG12 0.03 -0.05 -0.11 -0.04 1.49 1.32 1x8tA1 ILE 9 HG13 0.04 0.18 -0.18 -0.04 1.21 1.21 1x8tA1 ILE 9 HG23 0.00 -0.04 -0.16 -0.04 0.93 0.69 1x8tA1 ILE 9 HD13 0.04 -0.04 -0.16 -0.04 0.88 0.68 1x8tA1 ALA 10 H 0.01 0.14 0.13 -0.55 8.40 8.13 1x8tA1 ALA 10 HA 0.01 0.09 0.43 -0.75 4.34 4.10 1x8tA1 ALA 10 HB3 0.00 -0.01 0.08 -0.04 1.41 1.45 1x8tA1 ARG 11 H -0.01 0.25 0.05 -0.55 8.46 8.21 1x8tA1 ARG 11 HA -0.02 0.43 0.68 -0.75 4.34 4.67 1x8tA1 ARG 11 HB2 -0.01 0.00 -0.34 -0.04 1.90 1.51 1x8tA1 ARG 11 HB3 -0.01 0.00 -0.15 -0.04 1.80 1.60 1x8tA1 ARG 11 HG2 -0.02 0.00 -0.14 -0.04 1.67 1.48 1x8tA1 ARG 11 HG3 -0.02 0.00 -0.01 -0.04 1.67 1.60 1x8tA1 ARG 11 HD2 -0.01 0.00 -0.09 -0.04 3.22 3.07 1x8tA1 ARG 11 HD3 -0.01 -0.17 -0.13 -0.04 3.22 2.87 1x8tA1 VAL 12 H -0.02 0.63 0.13 -0.55 8.24 8.43 1x8tA1 VAL 12 HA -0.01 0.40 1.06 -0.75 4.13 4.83 1x8tA1 VAL 12 HB 0.02 -0.08 -0.16 -0.04 2.12 1.85 1x8tA1 VAL 12 HG13 0.00 -0.00 -0.28 -0.04 0.97 0.65 1x8tA1 VAL 12 HG23 -0.01 -0.05 -0.57 -0.04 0.95 0.28 1x8tA1 ASP 13 H -0.02 0.74 0.23 -0.55 8.40 8.81 1x8tA1 ASP 13 HA -0.02 0.11 0.45 -0.75 4.63 4.41 1x8tA1 ASP 13 HB2 -0.02 0.13 -0.09 -0.04 2.71 2.69 1x8tA1 ASP 13 HB3 -0.02 -0.01 -0.04 -0.04 2.70 2.59 1x8tA1 GLY 14 H -0.04 0.64 0.49 -0.55 8.43 8.97 1x8tA1 GLY 14 HA2 -0.05 0.00 0.34 -0.51 4.01 3.79 1x8tA1 GLY 14 HA3 -0.06 0.22 0.81 -0.51 4.01 4.47 1x8tA1 THR 15 H -0.08 0.27 0.20 -0.55 8.28 8.12 1x8tA1 THR 15 HA -0.09 0.27 1.11 -0.75 4.39 4.92 1x8tA1 THR 15 HB -0.07 -0.01 0.09 -0.04 4.32 4.29 1x8tA1 THR 15 HG23 -0.07 -0.02 -0.19 -0.04 1.22 0.90 1x8tA1 ILE 16 H -0.11 0.82 0.41 -0.55 8.25 8.83 1x8tA1 ILE 16 HA -0.17 0.22 1.00 -0.75 4.18 4.47 1x8tA1 ILE 16 HB -0.27 -0.05 0.08 -0.04 1.89 1.61 1x8tA1 ILE 16 HG12 -0.36 -0.00 -0.34 -0.04 1.49 0.75 1x8tA1 ILE 16 HG13 -1.32 -0.04 -0.16 -0.04 1.21 -0.35 1x8tA1 ILE 16 HG23 -0.32 -0.03 -0.35 -0.04 0.93 0.19 1x8tA1 ILE 16 HD13 -0.36 0.08 -0.04 -0.04 0.88 0.51 1x8tA1 ASN 17 H -0.07 0.24 0.09 -0.55 8.53 8.24 1x8tA1 ASN 17 HA -0.03 0.03 0.76 -0.75 4.76 4.77 1x8tA1 ASN 17 HB2 -0.03 0.00 0.07 -0.04 2.88 2.88 1x8tA1 ASN 17 HB3 -0.03 0.00 0.18 -0.04 2.79 2.90 1x8tA1 ASN 17 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.90 1x8tA1 ASN 17 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.63 1x8tA1 LEU 18 H -0.01 0.49 0.27 -0.55 8.37 8.56 1x8tA1 LEU 18 HA -0.02 0.03 0.31 -0.75 4.35 3.92 1x8tA1 LEU 18 HB2 -0.01 0.04 0.16 -0.04 1.64 1.78 1x8tA1 LEU 18 HB3 -0.04 -0.06 0.03 -0.04 1.64 1.53 1x8tA1 LEU 18 HG 0.03 0.05 0.03 -0.04 1.64 1.71 1x8tA1 LEU 18 HD13 0.03 -0.03 -0.37 -0.04 0.93 0.51 1x8tA1 LEU 18 HD23 0.14 -0.01 -0.10 -0.04 0.89 0.88 1x8tA1 PRO 19 HA -0.09 0.14 0.52 -0.51 4.44 4.50 1x8tA1 PRO 19 HB2 -0.24 0.06 0.13 -0.04 2.28 2.19 1x8tA1 PRO 19 HB3 -0.25 0.03 0.15 -0.04 2.02 1.91 1x8tA1 PRO 19 HG2 -0.49 -0.08 0.05 -0.04 2.03 1.47 1x8tA1 PRO 19 HG3 -1.74 0.00 0.09 -0.04 2.03 0.34 1x8tA1 PRO 19 HD2 -0.24 -0.00 0.18 -0.04 3.68 3.57 1x8tA1 PRO 19 HD3 -0.31 0.20 0.14 -0.04 3.65 3.64 1x8tA1 GLY 20 H -0.06 0.11 0.04 -0.55 8.43 7.97 1x8tA1 GLY 20 HA2 -0.03 0.19 0.34 -0.51 4.01 3.99 1x8tA1 GLY 20 HA3 -0.03 0.21 0.23 -0.51 4.01 3.91 1x8tA1 SER 21 H -0.00 0.82 0.15 -0.55 8.46 8.88 1x8tA1 SER 21 HA -0.01 -0.12 0.49 -0.75 4.49 4.10 1x8tA1 SER 21 HB2 0.02 0.19 -0.09 -0.04 3.95 4.03 1x8tA1 SER 21 HB3 0.03 0.14 0.15 -0.04 3.93 4.21 1x8tA1 LYS 22 H 0.01 0.10 0.24 -0.55 8.42 8.21 1x8tA1 LYS 22 HA -0.01 0.17 0.50 -0.75 4.32 4.23 1x8tA1 LYS 22 HB2 0.00 0.14 0.16 -0.04 1.87 2.13 1x8tA1 LYS 22 HB3 0.03 -0.11 0.16 -0.04 1.79 1.83 1x8tA1 LYS 22 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 1x8tA1 LYS 22 HG3 -0.02 0.05 0.02 -0.04 1.46 1.47 1x8tA1 LYS 22 HD2 0.01 -0.01 -0.31 -0.04 1.69 1.34 1x8tA1 LYS 22 HD3 -0.02 -0.02 -0.10 -0.04 1.68 1.51 1x8tA1 LYS 22 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1x8tA1 LYS 22 HE3 0.06 -0.03 0.00 -0.04 2.99 2.98 1x8tA1 SER 23 H 0.05 -0.01 -0.01 -0.55 8.46 7.95 1x8tA1 SER 23 HA 0.03 0.12 0.38 -0.75 4.49 4.27 1x8tA1 SER 23 HB2 0.11 -0.10 0.10 -0.04 3.95 4.02 1x8tA1 SER 23 HB3 0.15 0.13 -0.02 -0.04 3.93 4.15 1x8tA1 VAL 24 H 0.05 -0.04 -0.25 -0.55 8.24 7.46 1x8tA1 VAL 24 HA 0.06 0.14 0.44 -0.75 4.13 4.02 1x8tA1 VAL 24 HB 0.08 0.02 0.12 -0.04 2.12 2.30 1x8tA1 VAL 24 HG13 0.24 0.03 -0.08 -0.04 0.97 1.12 1x8tA1 VAL 24 HG23 0.09 -0.02 0.06 -0.04 0.95 1.03 1x8tA1 SER 25 H 0.03 0.47 -0.19 -0.55 8.46 8.23 1x8tA1 SER 25 HA 0.04 0.07 0.32 -0.75 4.49 4.17 1x8tA1 SER 25 HB2 -0.01 -0.02 0.20 -0.04 3.95 4.08 1x8tA1 SER 25 HB3 -0.01 0.03 0.01 -0.04 3.93 3.92 1x8tA1 ASN 26 H -0.02 0.49 -0.10 -0.55 8.53 8.35 1x8tA1 ASN 26 HA -0.06 0.08 0.49 -0.75 4.76 4.51 1x8tA1 ASN 26 HB2 -0.03 0.01 0.07 -0.04 2.88 2.88 1x8tA1 ASN 26 HB3 -0.05 0.18 -0.04 -0.04 2.79 2.84 1x8tA1 ASN 26 HD21 -0.03 0.18 -0.25 -0.04 7.03 6.88 1x8tA1 ASN 26 HD22 -0.03 -0.15 -0.19 -0.04 7.74 7.32 1x8tA1 ARG 27 H -0.04 0.29 -0.27 -0.55 8.46 7.89 1x8tA1 ARG 27 HA -0.13 0.08 0.50 -0.75 4.34 4.04 1x8tA1 ARG 27 HB2 -0.04 0.06 0.18 -0.04 1.90 2.06 1x8tA1 ARG 27 HB3 -0.11 0.03 -0.02 -0.04 1.80 1.66 1x8tA1 ARG 27 HG2 -0.05 0.01 0.01 -0.04 1.67 1.60 1x8tA1 ARG 27 HG3 -0.03 0.01 0.08 -0.04 1.67 1.69 1x8tA1 ARG 27 HD2 0.03 -0.05 -0.15 -0.04 3.22 3.00 1x8tA1 ARG 27 HD3 -0.00 0.07 -0.13 -0.04 3.22 3.12 1x8tA1 ALA 28 H -0.07 0.64 -0.06 -0.55 8.40 8.37 1x8tA1 ALA 28 HA -0.32 0.07 0.35 -0.75 4.34 3.69 1x8tA1 ALA 28 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 1x8tA1 LEU 29 H -0.11 0.45 -0.22 -0.55 8.37 7.94 1x8tA1 LEU 29 HA -0.10 0.05 0.37 -0.75 4.35 3.92 1x8tA1 LEU 29 HB2 -0.10 0.01 0.12 -0.04 1.64 1.63 1x8tA1 LEU 29 HB3 -0.12 0.02 -0.11 -0.04 1.64 1.39 1x8tA1 LEU 29 HG -0.07 0.08 -0.01 -0.04 1.64 1.60 1x8tA1 LEU 29 HD13 -0.11 -0.04 -0.10 -0.04 0.93 0.64 1x8tA1 LEU 29 HD23 -0.14 0.00 -0.10 -0.04 0.89 0.61 1x8tA1 LEU 30 H -0.18 0.43 -0.19 -0.55 8.37 7.89 1x8tA1 LEU 30 HA -0.15 0.05 0.36 -0.75 4.35 3.86 1x8tA1 LEU 30 HB2 -0.13 -0.03 0.10 -0.04 1.64 1.53 1x8tA1 LEU 30 HB3 -0.21 0.07 0.16 -0.04 1.64 1.63 1x8tA1 LEU 30 HG -0.21 0.06 -0.34 -0.04 1.64 1.11 1x8tA1 LEU 30 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 1x8tA1 LEU 30 HD23 -0.12 -0.02 -0.11 -0.04 0.89 0.60 1x8tA1 LEU 31 H -0.49 0.57 -0.11 -0.55 8.37 7.79 1x8tA1 LEU 31 HA -0.70 0.06 0.36 -0.75 4.35 3.32 1x8tA1 LEU 31 HB2 -1.65 0.01 0.05 -0.04 1.64 0.02 1x8tA1 LEU 31 HB3 -1.63 0.03 -0.03 -0.04 1.64 -0.04 1x8tA1 LEU 31 HG -0.55 0.08 0.03 -0.04 1.64 1.16 1x8tA1 LEU 31 HD13 -0.39 -0.02 -0.24 -0.04 0.93 0.24 1x8tA1 LEU 31 HD23 -1.11 -0.00 -0.05 -0.04 0.89 -0.31 1x8tA1 ALA 32 H -0.49 0.56 -0.29 -0.55 8.40 7.63 1x8tA1 ALA 32 HA 0.11 0.00 0.29 -0.75 4.34 3.99 1x8tA1 ALA 32 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 1x8tA1 ALA 33 H -0.15 0.42 -0.34 -0.55 8.40 7.78 1x8tA1 ALA 33 HA -0.03 0.05 0.41 -0.75 4.34 4.02 1x8tA1 ALA 33 HB3 -0.06 0.00 0.07 -0.04 1.41 1.38 1x8tA1 LEU 34 H -0.14 0.39 -0.16 -0.55 8.37 7.91 1x8tA1 LEU 34 HA -0.05 0.21 0.53 -0.75 4.35 4.29 1x8tA1 LEU 34 HB2 -0.08 0.04 0.06 -0.04 1.64 1.62 1x8tA1 LEU 34 HB3 0.11 -0.06 -0.04 -0.04 1.64 1.61 1x8tA1 LEU 34 HG -0.10 0.09 -0.01 -0.04 1.64 1.57 1x8tA1 LEU 34 HD13 -0.06 -0.03 -0.12 -0.04 0.93 0.68 1x8tA1 LEU 34 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 1x8tA1 ALA 35 H -0.02 0.40 -0.26 -0.55 8.40 7.98 1x8tA1 ALA 35 HA 0.22 0.17 0.41 -0.75 4.34 4.39 1x8tA1 ALA 35 HB3 0.24 -0.03 -0.26 -0.04 1.41 1.32 1x8tA1 HIS 36 H 0.31 0.48 0.32 -0.55 8.41 8.98 1x8tA1 HIS 36 HA 0.05 0.14 0.76 -0.75 4.63 4.82 1x8tA1 HIS 36 HB2 0.05 -0.01 0.22 -0.04 3.26 3.48 1x8tA1 HIS 36 HB3 0.04 -0.05 0.06 -0.04 3.20 3.21 1x8tA1 HIS 36 HD2 0.03 -0.05 0.05 -0.04 6.97 6.95 1x8tA1 HIS 36 HE1 0.03 0.03 -0.17 -0.04 7.75 7.59 1x8tA1 GLY 37 H 0.08 0.21 0.15 -0.55 8.43 8.32 1x8tA1 GLY 37 HA2 0.07 -0.01 0.37 -0.51 4.01 3.93 1x8tA1 GLY 37 HA3 0.08 0.16 0.84 -0.51 4.01 4.59 1x8tA1 LYS 38 H 0.05 0.11 0.19 -0.55 8.42 8.22 1x8tA1 LYS 38 HA 0.06 0.42 1.05 -0.75 4.32 5.10 1x8tA1 LYS 38 HB2 0.04 -0.02 0.05 -0.04 1.87 1.90 1x8tA1 LYS 38 HB3 0.04 -0.07 0.15 -0.04 1.79 1.86 1x8tA1 LYS 38 HG2 0.04 -0.05 -0.33 -0.04 1.46 1.08 1x8tA1 LYS 38 HG3 0.05 0.14 -0.15 -0.04 1.46 1.46 1x8tA1 LYS 38 HD2 0.04 -0.06 -0.13 -0.04 1.69 1.50 1x8tA1 LYS 38 HD3 0.03 0.01 -0.10 -0.04 1.68 1.59 1x8tA1 LYS 38 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 1x8tA1 LYS 38 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1x8tA1 THR 39 H 0.08 0.54 0.35 -0.55 8.28 8.69 1x8tA1 THR 39 HA 0.06 0.26 1.02 -0.75 4.39 4.98 1x8tA1 THR 39 HB 0.13 -0.05 0.11 -0.04 4.32 4.47 1x8tA1 THR 39 HG23 0.16 -0.01 -0.19 -0.04 1.22 1.13 1x8tA1 VAL 40 H 0.06 0.80 0.33 -0.55 8.24 8.89 1x8tA1 VAL 40 HA 0.06 0.27 1.12 -0.75 4.13 4.83 1x8tA1 VAL 40 HB 0.04 -0.06 0.14 -0.04 2.12 2.20 1x8tA1 VAL 40 HG13 0.04 -0.03 -0.21 -0.04 0.97 0.73 1x8tA1 VAL 40 HG23 0.04 0.01 -0.19 -0.04 0.95 0.77 1x8tA1 LEU 41 H 0.07 0.79 0.33 -0.55 8.37 9.01 1x8tA1 LEU 41 HA 0.15 0.25 0.95 -0.75 4.35 4.95 1x8tA1 LEU 41 HB2 0.06 -0.09 0.12 -0.04 1.64 1.69 1x8tA1 LEU 41 HB3 0.12 -0.03 0.02 -0.04 1.64 1.71 1x8tA1 LEU 41 HG 0.09 0.08 -0.11 -0.04 1.64 1.66 1x8tA1 LEU 41 HD13 0.04 -0.01 -0.20 -0.04 0.93 0.72 1x8tA1 LEU 41 HD23 0.24 0.02 -0.17 -0.04 0.89 0.94 1x8tA1 THR 42 H 0.04 0.72 0.47 -0.55 8.28 8.96 1x8tA1 THR 42 HA 0.02 0.17 1.10 -0.75 4.39 4.92 1x8tA1 THR 42 HB -0.00 -0.05 0.07 -0.04 4.32 4.30 1x8tA1 THR 42 HG23 0.01 0.02 -0.19 -0.04 1.22 1.02 1x8tA1 ASN 43 H 0.00 0.15 0.18 -0.55 8.53 8.32 1x8tA1 ASN 43 HA -0.01 -0.00 0.35 -0.75 4.76 4.35 1x8tA1 ASN 43 HB2 -0.02 -0.08 -0.10 -0.04 2.88 2.63 1x8tA1 ASN 43 HB3 -0.03 0.18 0.35 -0.04 2.79 3.25 1x8tA1 ASN 43 HD21 -0.02 -0.06 -0.13 -0.04 7.03 6.78 1x8tA1 ASN 43 HD22 -0.03 0.67 0.01 -0.04 7.74 8.35 1x8tA1 LEU 44 H 0.01 0.65 -0.12 -0.55 8.37 8.36 1x8tA1 LEU 44 HA 0.02 -0.03 0.37 -0.75 4.35 3.95 1x8tA1 LEU 44 HB2 0.02 0.00 -0.20 -0.04 1.64 1.42 1x8tA1 LEU 44 HB3 0.00 -0.02 -0.18 -0.04 1.64 1.40 1x8tA1 LEU 44 HG -0.02 0.13 -0.15 -0.04 1.64 1.56 1x8tA1 LEU 44 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 1x8tA1 LEU 44 HD23 -0.04 0.02 -0.20 -0.04 0.89 0.63 1x8tA1 LEU 45 H -0.01 0.06 0.09 -0.55 8.37 7.96 1x8tA1 LEU 45 HA -0.03 -0.00 0.58 -0.75 4.35 4.15 1x8tA1 LEU 45 HB2 -0.04 0.13 -0.18 -0.04 1.64 1.52 1x8tA1 LEU 45 HB3 -0.02 -0.09 -0.02 -0.04 1.64 1.47 1x8tA1 LEU 45 HG -0.03 -0.09 -0.56 -0.04 1.64 0.92 1x8tA1 LEU 45 HD13 -0.07 0.05 -0.00 -0.04 0.93 0.87 1x8tA1 LEU 45 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.78 1x8tA1 ASP 46 H -0.01 0.17 0.13 -0.55 8.40 8.14 1x8tA1 ASP 46 HA -0.02 0.18 0.86 -0.75 4.63 4.90 1x8tA1 ASP 46 HB2 0.00 0.22 -0.01 -0.04 2.71 2.88 1x8tA1 ASP 46 HB3 0.01 -0.07 0.19 -0.04 2.70 2.79 1x8tA1 SER 47 H -0.04 0.32 0.11 -0.55 8.46 8.31 1x8tA1 SER 47 HA -0.01 0.17 0.52 -0.75 4.49 4.42 1x8tA1 SER 47 HB2 -0.00 0.11 -0.31 -0.04 3.95 3.71 1x8tA1 SER 47 HB3 -0.00 0.10 -0.42 -0.04 3.93 3.57 1x8tA1 ASP 48 H -0.08 0.70 0.20 -0.55 8.40 8.67 1x8tA1 ASP 48 HA -0.31 0.09 0.39 -0.75 4.63 4.05 1x8tA1 ASP 48 HB2 -0.14 -0.06 0.06 -0.04 2.71 2.53 1x8tA1 ASP 48 HB3 -0.34 -0.02 -0.01 -0.04 2.70 2.28 1x8tA1 ASP 49 H -0.13 0.58 0.07 -0.55 8.40 8.37 1x8tA1 ASP 49 HA -0.07 -0.01 0.41 -0.75 4.63 4.21 1x8tA1 ASP 49 HB2 -0.07 0.19 0.19 -0.04 2.71 2.97 1x8tA1 ASP 49 HB3 -0.05 -0.01 -0.03 -0.04 2.70 2.57 1x8tA1 VAL 50 H -0.08 0.14 -0.26 -0.55 8.24 7.48 1x8tA1 VAL 50 HA -0.05 0.07 0.51 -0.75 4.13 3.91 1x8tA1 VAL 50 HB -0.05 -0.04 0.12 -0.04 2.12 2.11 1x8tA1 VAL 50 HG13 -0.06 0.06 -0.09 -0.04 0.97 0.84 1x8tA1 VAL 50 HG23 -0.04 -0.03 -0.00 -0.04 0.95 0.84 1x8tA1 ARG 51 H -0.12 0.62 0.04 -0.55 8.46 8.45 1x8tA1 ARG 51 HA -0.02 0.08 0.40 -0.75 4.34 4.03 1x8tA1 ARG 51 HB2 -0.05 0.01 0.05 -0.04 1.90 1.87 1x8tA1 ARG 51 HB3 -0.19 -0.01 0.13 -0.04 1.80 1.69 1x8tA1 ARG 51 HG2 0.08 -0.01 -0.23 -0.04 1.67 1.48 1x8tA1 ARG 51 HG3 0.04 0.02 0.01 -0.04 1.67 1.71 1x8tA1 ARG 51 HD2 0.05 0.03 -0.05 -0.04 3.22 3.21 1x8tA1 ARG 51 HD3 0.01 0.02 -0.05 -0.04 3.22 3.15 1x8tA1 HIS 52 H -0.18 0.59 -0.20 -0.55 8.41 8.08 1x8tA1 HIS 52 HA 0.04 0.06 0.41 -0.75 4.63 4.38 1x8tA1 HIS 52 HB2 -0.02 0.04 0.14 -0.04 3.26 3.39 1x8tA1 HIS 52 HB3 -0.01 0.06 -0.10 -0.04 3.20 3.10 1x8tA1 HIS 52 HD2 0.06 0.06 -0.13 -0.04 6.97 6.91 1x8tA1 HIS 52 HE1 0.02 0.00 -0.03 -0.04 7.75 7.70 1x8tA1 MET 53 H 0.02 0.30 -0.26 -0.55 8.47 7.99 1x8tA1 MET 53 HA 0.00 0.03 0.46 -0.75 4.52 4.26 1x8tA1 MET 53 HB2 -0.03 0.00 0.13 -0.04 2.15 2.21 1x8tA1 MET 53 HB3 -0.05 0.00 0.22 -0.04 2.03 2.15 1x8tA1 MET 53 HG2 -0.07 0.00 0.01 -0.04 2.63 2.52 1x8tA1 MET 53 HG3 -0.08 0.00 -0.28 -0.04 2.56 2.16 1x8tA1 MET 53 HE3 -0.06 0.00 0.06 -0.04 2.10 2.06 1x8tA1 LEU 54 H -0.04 0.64 -0.07 -0.55 8.37 8.35 1x8tA1 LEU 54 HA -0.19 0.04 0.32 -0.75 4.35 3.77 1x8tA1 LEU 54 HB2 -0.03 0.07 0.14 -0.04 1.64 1.78 1x8tA1 LEU 54 HB3 -0.14 0.00 -0.04 -0.04 1.64 1.42 1x8tA1 LEU 54 HG -0.17 0.04 -0.01 -0.04 1.64 1.45 1x8tA1 LEU 54 HD13 -0.11 -0.02 -0.12 -0.04 0.93 0.64 1x8tA1 LEU 54 HD23 -0.74 -0.00 -0.10 -0.04 0.89 0.00 1x8tA1 ASN 55 H 0.08 0.55 -0.21 -0.55 8.53 8.41 1x8tA1 ASN 55 HA 0.13 0.02 0.43 -0.75 4.76 4.59 1x8tA1 ASN 55 HB2 0.14 0.06 0.19 -0.04 2.88 3.23 1x8tA1 ASN 55 HB3 0.11 -0.02 0.02 -0.04 2.79 2.86 1x8tA1 ASN 55 HD21 0.14 -0.06 -0.06 -0.04 7.03 7.01 1x8tA1 ASN 55 HD22 0.21 -0.07 -0.05 -0.04 7.74 7.79 1x8tA1 ALA 56 H 0.06 0.50 -0.18 -0.55 8.40 8.24 1x8tA1 ALA 56 HA 0.05 0.01 0.44 -0.75 4.34 4.09 1x8tA1 ALA 56 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 1x8tA1 LEU 57 H 0.04 0.52 -0.14 -0.55 8.37 8.24 1x8tA1 LEU 57 HA 0.03 0.04 0.37 -0.75 4.35 4.03 1x8tA1 LEU 57 HB2 0.06 0.09 0.10 -0.04 1.64 1.85 1x8tA1 LEU 57 HB3 0.09 0.01 -0.05 -0.04 1.64 1.65 1x8tA1 LEU 57 HG -0.04 0.11 -0.06 -0.04 1.64 1.61 1x8tA1 LEU 57 HD13 -0.10 -0.03 -0.18 -0.04 0.93 0.59 1x8tA1 LEU 57 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 1x8tA1 THR 58 H 0.17 0.48 -0.20 -0.55 8.28 8.19 1x8tA1 THR 58 HA 0.08 0.19 0.39 -0.75 4.39 4.31 1x8tA1 THR 58 HB 0.11 0.10 0.21 -0.04 4.32 4.69 1x8tA1 THR 58 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.08 1x8tA1 ALA 59 H 0.07 0.50 -0.12 -0.55 8.40 8.30 1x8tA1 ALA 59 HA 0.03 -0.02 0.43 -0.75 4.34 4.03 1x8tA1 ALA 59 HB3 0.05 0.00 0.15 -0.04 1.41 1.57 1x8tA1 LEU 60 H 0.04 0.42 -0.34 -0.55 8.37 7.94 1x8tA1 LEU 60 HA 0.02 0.05 0.54 -0.75 4.35 4.21 1x8tA1 LEU 60 HB2 0.02 0.04 0.12 -0.04 1.64 1.78 1x8tA1 LEU 60 HB3 0.00 -0.04 0.11 -0.04 1.64 1.67 1x8tA1 LEU 60 HG 0.02 0.04 -0.04 -0.04 1.64 1.61 1x8tA1 LEU 60 HD13 -0.01 -0.04 -0.14 -0.04 0.93 0.70 1x8tA1 LEU 60 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 1x8tA1 GLY 61 H 0.03 0.44 -0.55 -0.55 8.43 7.80 1x8tA1 GLY 61 HA2 0.01 -0.03 0.29 -0.51 4.01 3.78 1x8tA1 GLY 61 HA3 0.01 0.07 0.57 -0.51 4.01 4.16 1x8tA1 VAL 62 H 0.04 0.51 -0.08 -0.55 8.24 8.16 1x8tA1 VAL 62 HA 0.03 0.16 0.62 -0.75 4.13 4.18 1x8tA1 VAL 62 HB 0.11 -0.14 -0.08 -0.04 2.12 1.97 1x8tA1 VAL 62 HG13 0.08 0.02 -0.16 -0.04 0.97 0.88 1x8tA1 VAL 62 HG23 0.01 0.02 -0.04 -0.04 0.95 0.89 1x8tA1 SER 63 H 0.03 0.27 0.23 -0.55 8.46 8.44 1x8tA1 SER 63 HA -0.09 0.13 0.83 -0.75 4.49 4.60 1x8tA1 SER 63 HB2 0.01 -0.00 0.16 -0.04 3.95 4.08 1x8tA1 SER 63 HB3 -0.03 -0.05 0.03 -0.04 3.93 3.84 1x8tA1 TYR 64 H -0.34 0.32 0.26 -0.55 8.29 7.97 1x8tA1 TYR 64 HA 0.01 0.33 0.79 -0.75 4.56 4.93 1x8tA1 TYR 64 HB2 0.01 -0.04 -0.08 -0.04 3.06 2.91 1x8tA1 TYR 64 HB3 0.01 0.07 -0.28 -0.04 2.98 2.73 1x8tA1 TYR 64 HD2 0.01 0.03 -0.48 -0.04 7.15 6.67 1x8tA1 TYR 64 HE2 0.01 0.02 -0.09 -0.04 6.85 6.75 1x8tA1 THR 65 H 0.19 0.45 0.33 -0.55 8.28 8.70 1x8tA1 THR 65 HA 0.05 0.16 0.89 -0.75 4.39 4.73 1x8tA1 THR 65 HB 0.04 0.02 0.06 -0.04 4.32 4.40 1x8tA1 THR 65 HG23 0.00 0.02 -0.17 -0.04 1.22 1.04 1x8tA1 LEU 66 H 0.10 0.21 0.19 -0.55 8.37 8.32 1x8tA1 LEU 66 HA 0.09 0.31 1.13 -0.75 4.35 5.12 1x8tA1 LEU 66 HB2 0.12 -0.01 0.09 -0.04 1.64 1.80 1x8tA1 LEU 66 HB3 0.07 0.03 0.03 -0.04 1.64 1.73 1x8tA1 LEU 66 HG 0.24 -0.02 -0.24 -0.04 1.64 1.58 1x8tA1 LEU 66 HD13 0.09 -0.00 -0.06 -0.04 0.93 0.91 1x8tA1 LEU 66 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 1x8tA1 SER 67 H 0.04 0.45 0.30 -0.55 8.46 8.70 1x8tA1 SER 67 HA 0.03 0.17 0.52 -0.75 4.49 4.46 1x8tA1 SER 67 HB2 0.02 -0.03 0.18 -0.04 3.95 4.08 1x8tA1 SER 67 HB3 0.03 0.13 0.15 -0.04 3.93 4.20 1x8tA1 ALA 68 H 0.02 0.16 0.17 -0.55 8.40 8.20 1x8tA1 ALA 68 HA 0.02 0.17 0.39 -0.75 4.34 4.17 1x8tA1 ALA 68 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1x8tA1 ASP 69 H 0.02 0.04 -0.10 -0.55 8.40 7.81 1x8tA1 ASP 69 HA 0.02 0.23 0.59 -0.75 4.63 4.72 1x8tA1 ASP 69 HB2 0.01 0.06 0.14 -0.04 2.71 2.89 1x8tA1 ASP 69 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 1x8tA1 ARG 70 H 0.02 0.46 -0.91 -0.55 8.46 7.48 1x8tA1 ARG 70 HA 0.03 0.08 0.21 -0.75 4.34 3.90 1x8tA1 ARG 70 HB2 0.02 0.10 -0.15 -0.04 1.90 1.82 1x8tA1 ARG 70 HB3 0.02 -0.05 0.11 -0.04 1.80 1.83 1x8tA1 ARG 70 HG2 0.04 0.01 -0.03 -0.04 1.67 1.65 1x8tA1 ARG 70 HG3 0.03 0.16 -0.16 -0.04 1.67 1.66 1x8tA1 ARG 70 HD2 0.03 0.03 -0.06 -0.04 3.22 3.18 1x8tA1 ARG 70 HD3 0.02 -0.02 -0.12 -0.04 3.22 3.06 1x8tA1 THR 71 H 0.01 -0.09 -0.49 -0.55 8.28 7.17 1x8tA1 THR 71 HA 0.00 0.43 0.80 -0.75 4.39 4.87 1x8tA1 THR 71 HB 0.00 -0.11 0.12 -0.04 4.32 4.28 1x8tA1 THR 71 HG23 0.00 0.10 -0.09 -0.04 1.22 1.19 1x8tA1 ARG 72 H 0.02 -0.03 -0.03 -0.55 8.46 7.87 1x8tA1 ARG 72 HA 0.02 0.43 1.10 -0.75 4.34 5.13 1x8tA1 ARG 72 HB2 0.02 -0.06 0.01 -0.04 1.90 1.83 1x8tA1 ARG 72 HB3 0.02 -0.13 0.14 -0.04 1.80 1.79 1x8tA1 ARG 72 HG2 0.03 0.03 -0.20 -0.04 1.67 1.49 1x8tA1 ARG 72 HG3 0.03 0.14 0.01 -0.04 1.67 1.81 1x8tA1 ARG 72 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.13 1x8tA1 ARG 72 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.11 1x8tA1 CYS 73 H 0.04 0.73 0.28 -0.55 8.50 9.00 1x8tA1 CYS 73 HA 0.06 0.37 1.13 -0.75 4.58 5.39 1x8tA1 CYS 73 HB2 -0.01 -0.05 -0.26 -0.04 2.97 2.61 1x8tA1 CYS 73 HB3 0.00 -0.07 0.04 -0.04 2.97 2.90 1x8tA1 GLU 74 H 0.09 0.58 0.30 -0.55 8.60 9.03 1x8tA1 GLU 74 HA 0.06 0.31 1.08 -0.75 4.29 4.99 1x8tA1 GLU 74 HB2 0.06 -0.07 0.19 -0.04 2.09 2.23 1x8tA1 GLU 74 HB3 0.05 0.07 -0.02 -0.04 1.99 2.05 1x8tA1 GLU 74 HG2 0.05 0.03 -0.09 -0.04 2.34 2.28 1x8tA1 GLU 74 HG3 0.05 -0.08 -0.15 -0.04 2.34 2.12 1x8tA1 ILE 75 H 0.07 0.79 0.36 -0.55 8.25 8.92 1x8tA1 ILE 75 HA 0.14 0.19 1.09 -0.75 4.18 4.85 1x8tA1 ILE 75 HB 0.06 -0.06 0.05 -0.04 1.89 1.90 1x8tA1 ILE 75 HG12 -0.02 0.03 -0.14 -0.04 1.49 1.31 1x8tA1 ILE 75 HG13 0.05 -0.05 -0.28 -0.04 1.21 0.89 1x8tA1 ILE 75 HG23 0.05 0.03 -0.44 -0.04 0.93 0.53 1x8tA1 ILE 75 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 1x8tA1 ILE 76 H 0.08 0.80 0.32 -0.55 8.25 8.90 1x8tA1 ILE 76 HA 0.04 -0.01 0.74 -0.75 4.18 4.20 1x8tA1 ILE 76 HB 0.03 -0.03 0.28 -0.04 1.89 2.13 1x8tA1 ILE 76 HG12 0.04 0.02 -0.11 -0.04 1.49 1.41 1x8tA1 ILE 76 HG13 0.02 -0.05 -0.03 -0.04 1.21 1.11 1x8tA1 ILE 76 HG23 0.02 0.03 -0.06 -0.04 0.93 0.88 1x8tA1 ILE 76 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.73 1x8tA1 GLY 77 H 0.04 0.48 0.24 -0.55 8.43 8.64 1x8tA1 GLY 77 HA2 0.00 0.11 0.46 -0.51 4.01 4.07 1x8tA1 GLY 77 HA3 0.01 0.15 0.30 -0.51 4.01 3.96 1x8tA1 ASN 78 H -0.05 0.76 0.31 -0.55 8.53 9.01 1x8tA1 ASN 78 HA -0.05 -0.01 0.55 -0.75 4.76 4.49 1x8tA1 ASN 78 HB2 -0.05 -0.08 0.18 -0.04 2.88 2.89 1x8tA1 ASN 78 HB3 -0.09 0.15 0.15 -0.04 2.79 2.95 1x8tA1 ASN 78 HD21 -0.20 -0.10 -0.09 -0.04 7.03 6.60 1x8tA1 ASN 78 HD22 -0.16 0.51 -0.37 -0.04 7.74 7.68 1x8tA1 GLY 79 H -0.21 0.46 -0.34 -0.55 8.43 7.80 1x8tA1 GLY 79 HA2 -1.39 -0.10 0.03 -0.51 4.01 2.03 1x8tA1 GLY 79 HA3 -0.56 -0.04 0.43 -0.51 4.01 3.33 1x8tA1 GLY 80 H -0.15 0.49 0.09 -0.55 8.43 8.31 1x8tA1 GLY 80 HA2 0.03 -0.04 0.33 -0.51 4.01 3.81 1x8tA1 GLY 80 HA3 -0.02 0.17 0.85 -0.51 4.01 4.50 1x8tA1 PRO 81 HA -0.06 -0.07 0.41 -0.51 4.44 4.21 1x8tA1 PRO 81 HB2 -0.04 -0.03 -0.04 -0.04 2.28 2.13 1x8tA1 PRO 81 HB3 0.00 0.07 0.03 -0.04 2.02 2.08 1x8tA1 PRO 81 HG2 0.06 0.04 0.06 -0.04 2.03 2.15 1x8tA1 PRO 81 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 1x8tA1 PRO 81 HD2 0.03 0.10 0.19 -0.04 3.68 3.96 1x8tA1 PRO 81 HD3 0.04 0.13 0.22 -0.04 3.65 3.99 1x8tA1 LEU 82 H -0.10 0.02 0.14 -0.55 8.37 7.89 1x8tA1 LEU 82 HA -0.20 0.16 0.58 -0.75 4.35 4.13 1x8tA1 LEU 82 HB2 -0.05 -0.09 0.03 -0.04 1.64 1.48 1x8tA1 LEU 82 HB3 -0.05 0.09 0.02 -0.04 1.64 1.66 1x8tA1 LEU 82 HG -0.07 -0.04 -0.00 -0.04 1.64 1.49 1x8tA1 LEU 82 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.76 1x8tA1 LEU 82 HD23 -0.07 0.06 -0.06 -0.04 0.89 0.79 1x8tA1 HIS 83 H -0.09 0.23 0.18 -0.55 8.41 8.19 1x8tA1 HIS 83 HA 0.01 0.14 0.88 -0.75 4.63 4.90 1x8tA1 HIS 83 HB2 0.01 0.01 0.11 -0.04 3.26 3.35 1x8tA1 HIS 83 HB3 0.01 -0.08 -0.04 -0.04 3.20 3.05 1x8tA1 HIS 83 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.89 1x8tA1 HIS 83 HE1 0.02 -0.05 -0.12 -0.04 7.75 7.56 1x8tA1 ALA 84 H 0.10 0.21 0.07 -0.55 8.40 8.23 1x8tA1 ALA 84 HA 0.05 0.14 0.75 -0.75 4.34 4.52 1x8tA1 ALA 84 HB3 0.03 0.02 -0.08 -0.04 1.41 1.35 1x8tA1 GLU 85 H 0.03 0.21 0.16 -0.55 8.60 8.45 1x8tA1 GLU 85 HA 0.02 0.15 1.01 -0.75 4.29 4.71 1x8tA1 GLU 85 HB2 0.01 -0.07 0.17 -0.04 2.09 2.16 1x8tA1 GLU 85 HB3 0.01 0.07 -0.02 -0.04 1.99 2.01 1x8tA1 GLU 85 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 1x8tA1 GLU 85 HG3 0.01 0.01 -0.17 -0.04 2.34 2.15 1x8tA1 GLY 86 H 0.01 0.16 0.19 -0.55 8.43 8.25 1x8tA1 GLY 86 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 1x8tA1 GLY 86 HA3 0.01 0.14 0.62 -0.51 4.01 4.28 1x8tA1 ALA 87 H 0.01 0.36 -0.14 -0.55 8.40 8.08 1x8tA1 ALA 87 HA 0.01 0.01 -0.09 -0.75 4.34 3.52 1x8tA1 ALA 87 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 1x8tA1 LEU 88 H 0.02 0.19 -0.21 -0.55 8.37 7.81 1x8tA1 LEU 88 HA 0.02 0.11 0.55 -0.75 4.35 4.27 1x8tA1 LEU 88 HB2 0.02 0.02 -0.01 -0.04 1.64 1.62 1x8tA1 LEU 88 HB3 0.02 0.00 0.06 -0.04 1.64 1.69 1x8tA1 LEU 88 HG 0.01 0.06 -0.04 -0.04 1.64 1.63 1x8tA1 LEU 88 HD13 0.02 -0.00 0.04 -0.04 0.93 0.94 1x8tA1 LEU 88 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1x8tA1 GLU 89 H 0.03 0.12 0.16 -0.55 8.60 8.36 1x8tA1 GLU 89 HA 0.04 0.21 0.87 -0.75 4.29 4.66 1x8tA1 GLU 89 HB2 0.04 0.02 0.02 -0.04 2.09 2.14 1x8tA1 GLU 89 HB3 0.05 -0.04 0.09 -0.04 1.99 2.05 1x8tA1 GLU 89 HG2 0.13 -0.03 -0.50 -0.04 2.34 1.89 1x8tA1 GLU 89 HG3 0.08 0.04 -0.14 -0.04 2.34 2.27 1x8tA1 LEU 90 H 0.04 0.96 0.36 -0.55 8.37 9.18 1x8tA1 LEU 90 HA 0.06 0.14 0.79 -0.75 4.35 4.59 1x8tA1 LEU 90 HB2 0.02 0.06 -0.08 -0.04 1.64 1.61 1x8tA1 LEU 90 HB3 0.01 -0.06 0.13 -0.04 1.64 1.69 1x8tA1 LEU 90 HG 0.01 -0.09 -0.26 -0.04 1.64 1.27 1x8tA1 LEU 90 HD13 0.04 0.02 0.00 -0.04 0.93 0.95 1x8tA1 LEU 90 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.72 1x8tA1 PHE 91 H 0.17 0.24 0.05 -0.55 8.34 8.26 1x8tA1 PHE 91 HA -0.03 0.14 0.64 -0.75 4.62 4.61 1x8tA1 PHE 91 HB2 -0.02 0.08 -0.03 -0.04 3.15 3.14 1x8tA1 PHE 91 HB3 -0.03 0.03 0.11 -0.04 3.06 3.13 1x8tA1 PHE 91 HD2 -0.07 0.06 -0.15 -0.04 7.28 7.08 1x8tA1 PHE 91 HE2 -0.09 0.06 -0.10 -0.04 7.38 7.21 1x8tA1 PHE 91 HZ -0.05 -0.00 -0.19 -0.04 7.32 7.03 1x8tA1 LEU 92 H -0.46 0.77 0.40 -0.55 8.37 8.54 1x8tA1 LEU 92 HA -0.09 0.26 0.73 -0.75 4.35 4.50 1x8tA1 LEU 92 HB2 -0.18 0.03 0.01 -0.04 1.64 1.46 1x8tA1 LEU 92 HB3 -0.09 -0.13 0.10 -0.04 1.64 1.49 1x8tA1 LEU 92 HG -0.09 0.18 -0.10 -0.04 1.64 1.58 1x8tA1 LEU 92 HD13 -0.05 -0.02 -0.19 -0.04 0.93 0.63 1x8tA1 LEU 92 HD23 -0.02 0.03 -0.26 -0.04 0.89 0.60 1x8tA1 GLY 93 H -0.93 0.15 -0.20 -0.55 8.43 6.91 1x8tA1 GLY 93 HA2 -0.31 0.06 0.36 -0.51 4.01 3.60 1x8tA1 GLY 93 HA3 -1.06 0.04 0.41 -0.51 4.01 2.89 1x8tA1 ASN 94 H 0.08 0.15 0.28 -0.55 8.53 8.50 1x8tA1 ASN 94 HA -0.07 0.17 0.67 -0.75 4.76 4.78 1x8tA1 ASN 94 HB2 0.01 0.02 -0.09 -0.04 2.88 2.78 1x8tA1 ASN 94 HB3 0.09 -0.03 0.06 -0.04 2.79 2.87 1x8tA1 ASN 94 HD21 -0.04 0.05 0.11 -0.04 7.03 7.12 1x8tA1 ASN 94 HD22 -0.02 -0.06 0.08 -0.04 7.74 7.69 1x8tA1 ALA 95 H 0.01 0.63 0.19 -0.55 8.40 8.69 1x8tA1 ALA 95 HA -0.00 0.05 0.79 -0.75 4.34 4.42 1x8tA1 ALA 95 HB3 0.04 0.04 0.19 -0.04 1.41 1.64 1x8tA1 GLY 96 H -0.04 0.28 0.22 -0.55 8.43 8.34 1x8tA1 GLY 96 HA2 -0.03 0.16 0.44 -0.51 4.01 4.07 1x8tA1 GLY 96 HA3 -0.04 0.11 0.32 -0.51 4.01 3.89 1x8tA1 THR 97 H -0.04 0.05 -0.16 -0.55 8.28 7.59 1x8tA1 THR 97 HA -0.05 0.13 0.50 -0.75 4.39 4.21 1x8tA1 THR 97 HB -0.04 0.10 0.08 -0.04 4.32 4.41 1x8tA1 THR 97 HG23 -0.06 -0.03 -0.02 -0.04 1.22 1.07 1x8tA1 ALA 98 H -0.03 0.18 -0.81 -0.55 8.40 7.19 1x8tA1 ALA 98 HA -0.04 0.21 0.76 -0.75 4.34 4.51 1x8tA1 ALA 98 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 1x8tA1 MET 99 H -0.03 0.43 0.16 -0.55 8.47 8.47 1x8tA1 MET 99 HA -0.03 0.08 0.26 -0.75 4.52 4.07 1x8tA1 MET 99 HB2 -0.05 0.01 0.00 -0.04 2.15 2.07 1x8tA1 MET 99 HB3 -0.02 -0.08 0.16 -0.04 2.03 2.05 1x8tA1 MET 99 HG2 -0.00 0.06 -0.13 -0.04 2.63 2.52 1x8tA1 MET 99 HG3 0.01 0.01 -0.34 -0.04 2.56 2.20 1x8tA1 MET 99 HE3 -0.07 -0.01 -0.29 -0.04 2.10 1.70 1x8tA1 ARG 100 H -0.01 0.47 -0.02 -0.55 8.46 8.35 1x8tA1 ARG 100 HA 0.05 0.05 0.34 -0.75 4.34 4.02 1x8tA1 ARG 100 HB2 -0.01 0.09 0.09 -0.04 1.90 2.02 1x8tA1 ARG 100 HB3 0.04 0.03 -0.12 -0.04 1.80 1.71 1x8tA1 ARG 100 HG2 0.02 -0.17 -0.13 -0.04 1.67 1.35 1x8tA1 ARG 100 HG3 0.26 -0.00 -0.05 -0.04 1.67 1.85 1x8tA1 ARG 100 HD2 0.06 -0.05 -0.04 -0.04 3.22 3.15 1x8tA1 ARG 100 HD3 -0.00 0.02 0.05 -0.04 3.22 3.24 1x8tA1 PRO 101 HA -0.05 0.02 0.41 -0.51 4.44 4.31 1x8tA1 PRO 101 HB2 -0.06 0.11 -0.02 -0.04 2.28 2.27 1x8tA1 PRO 101 HB3 -0.07 0.05 0.00 -0.04 2.02 1.96 1x8tA1 PRO 101 HG2 -0.06 0.24 -0.02 -0.04 2.03 2.15 1x8tA1 PRO 101 HG3 -0.05 -0.06 -0.06 -0.04 2.03 1.82 1x8tA1 PRO 101 HD2 -0.04 0.07 -0.80 -0.04 3.68 2.87 1x8tA1 PRO 101 HD3 -0.03 -0.01 -0.03 -0.04 3.65 3.54 1x8tA1 LEU 102 H -0.04 0.68 -0.21 -0.55 8.37 8.26 1x8tA1 LEU 102 HA -0.05 0.04 0.41 -0.75 4.35 4.01 1x8tA1 LEU 102 HB2 -0.03 0.09 -0.02 -0.04 1.64 1.64 1x8tA1 LEU 102 HB3 -0.03 -0.01 -0.08 -0.04 1.64 1.47 1x8tA1 LEU 102 HG -0.05 -0.02 0.02 -0.04 1.64 1.56 1x8tA1 LEU 102 HD13 -0.03 -0.03 -0.12 -0.04 0.93 0.72 1x8tA1 LEU 102 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.74 1x8tA1 ALA 103 H -0.03 0.52 -0.28 -0.55 8.40 8.07 1x8tA1 ALA 103 HA -0.03 0.00 0.30 -0.75 4.34 3.86 1x8tA1 ALA 103 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 1x8tA1 ALA 104 H -0.05 0.31 -0.35 -0.55 8.40 7.76 1x8tA1 ALA 104 HA -0.14 0.05 0.41 -0.75 4.34 3.91 1x8tA1 ALA 104 HB3 -0.14 0.00 -0.07 -0.04 1.41 1.16 1x8tA1 ALA 105 H -0.07 0.60 0.06 -0.55 8.40 8.43 1x8tA1 ALA 105 HA -0.06 0.06 0.34 -0.75 4.34 3.92 1x8tA1 ALA 105 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.35 1x8tA1 LEU 106 H -0.04 0.61 -0.29 -0.55 8.37 8.10 1x8tA1 LEU 106 HA -0.00 0.18 0.55 -0.75 4.35 4.33 1x8tA1 LEU 106 HB2 -0.02 0.08 -0.00 -0.04 1.64 1.66 1x8tA1 LEU 106 HB3 0.00 -0.07 0.08 -0.04 1.64 1.62 1x8tA1 LEU 106 HG -0.02 -0.05 -0.02 -0.04 1.64 1.51 1x8tA1 LEU 106 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.72 1x8tA1 LEU 106 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.75 1x8tA1 CYS 107 H -0.03 0.50 -0.70 -0.55 8.50 7.72 1x8tA1 CYS 107 HA 0.03 -0.03 0.61 -0.75 4.58 4.43 1x8tA1 CYS 107 HB2 -0.07 0.34 0.08 -0.04 2.97 3.28 1x8tA1 CYS 107 HB3 0.10 -0.16 0.02 -0.04 2.97 2.88 1x8tA1 LEU 108 H 0.03 0.38 -0.22 -0.55 8.37 8.02 1x8tA1 LEU 108 HA 0.14 0.14 0.65 -0.75 4.35 4.52 1x8tA1 LEU 108 HB2 0.05 0.10 0.19 -0.04 1.64 1.94 1x8tA1 LEU 108 HB3 0.08 0.00 0.02 -0.04 1.64 1.71 1x8tA1 LEU 108 HG 0.02 -0.04 0.04 -0.04 1.64 1.62 1x8tA1 LEU 108 HD13 0.04 0.02 0.04 -0.04 0.93 0.99 1x8tA1 LEU 108 HD23 0.19 0.04 -0.13 -0.04 0.89 0.95 1x8tA1 GLY 109 H 0.09 0.20 0.20 -0.55 8.43 8.37 1x8tA1 GLY 109 HA2 0.07 0.04 0.34 -0.51 4.01 3.94 1x8tA1 GLY 109 HA3 0.11 0.12 0.59 -0.51 4.01 4.32 1x8tA1 SER 110 H 0.03 0.15 0.07 -0.55 8.46 8.17 1x8tA1 SER 110 HA 0.02 0.26 0.85 -0.75 4.49 4.87 1x8tA1 SER 110 HB2 -0.00 0.00 0.18 -0.04 3.95 4.08 1x8tA1 SER 110 HB3 0.00 0.00 -0.02 -0.04 3.93 3.87 1x8tA1 ASN 111 H 0.05 0.18 -0.28 -0.55 8.53 7.93 1x8tA1 ASN 111 HA 0.04 0.02 0.45 -0.75 4.76 4.51 1x8tA1 ASN 111 HB2 0.04 0.12 0.02 -0.04 2.88 3.02 1x8tA1 ASN 111 HB3 0.03 0.00 0.16 -0.04 2.79 2.94 1x8tA1 ASN 111 HD21 0.06 0.35 0.15 -0.04 7.03 7.55 1x8tA1 ASN 111 HD22 0.04 0.22 0.12 -0.04 7.74 8.08 1x8tA1 ASP 112 H 0.02 0.71 0.28 -0.55 8.40 8.87 1x8tA1 ASP 112 HA 0.01 0.38 0.76 -0.75 4.63 5.03 1x8tA1 ASP 112 HB2 0.01 0.18 0.01 -0.04 2.71 2.87 1x8tA1 ASP 112 HB3 0.01 -0.36 0.27 -0.04 2.70 2.58 1x8tA1 ILE 113 H 0.01 0.63 0.31 -0.55 8.25 8.65 1x8tA1 ILE 113 HA 0.01 0.10 0.71 -0.75 4.18 4.24 1x8tA1 ILE 113 HB 0.02 0.06 -0.24 -0.04 1.89 1.68 1x8tA1 ILE 113 HG12 0.01 -0.04 -0.28 -0.04 1.49 1.14 1x8tA1 ILE 113 HG13 0.02 0.12 -0.05 -0.04 1.21 1.26 1x8tA1 ILE 113 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.80 1x8tA1 ILE 113 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 1x8tA1 VAL 114 H 0.02 0.82 0.25 -0.55 8.24 8.77 1x8tA1 VAL 114 HA 0.00 0.31 1.22 -0.75 4.13 4.91 1x8tA1 VAL 114 HB 0.02 0.00 -0.01 -0.04 2.12 2.10 1x8tA1 VAL 114 HG13 0.02 -0.03 -0.27 -0.04 0.97 0.66 1x8tA1 VAL 114 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.72 1x8tA1 LEU 115 H -0.00 0.59 0.36 -0.55 8.37 8.77 1x8tA1 LEU 115 HA -0.01 0.27 1.04 -0.75 4.35 4.89 1x8tA1 LEU 115 HB2 -0.01 -0.10 0.14 -0.04 1.64 1.63 1x8tA1 LEU 115 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.56 1x8tA1 LEU 115 HG -0.01 0.05 -0.13 -0.04 1.64 1.51 1x8tA1 LEU 115 HD13 -0.02 0.00 -0.23 -0.04 0.93 0.64 1x8tA1 LEU 115 HD23 -0.01 0.02 -0.21 -0.04 0.89 0.65 1x8tA1 THR 116 H -0.06 0.66 0.40 -0.55 8.28 8.73 1x8tA1 THR 116 HA -0.06 0.07 0.53 -0.75 4.39 4.18 1x8tA1 THR 116 HB 0.02 0.07 -0.27 -0.04 4.32 4.10 1x8tA1 THR 116 HG23 0.10 0.01 -0.21 -0.04 1.22 1.08 1x8tA1 GLY 117 H -0.18 0.41 0.13 -0.55 8.43 8.24 1x8tA1 GLY 117 HA2 -1.79 -0.12 0.40 -0.51 4.01 2.00 1x8tA1 GLY 117 HA3 -0.56 0.08 0.34 -0.51 4.01 3.36 1x8tA1 GLU 118 H -0.35 0.79 0.32 -0.55 8.60 8.82 1x8tA1 GLU 118 HA 0.17 0.13 0.44 -0.75 4.29 4.28 1x8tA1 GLU 118 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.12 1x8tA1 GLU 118 HB3 0.04 -0.01 0.12 -0.04 1.99 2.09 1x8tA1 GLU 118 HG2 0.15 0.06 0.05 -0.04 2.34 2.57 1x8tA1 GLU 118 HG3 0.11 -0.07 0.07 -0.04 2.34 2.41 1x8tA1 PRO 119 HA 0.01 0.14 0.42 -0.51 4.44 4.49 1x8tA1 PRO 119 HB2 0.01 -0.02 0.09 -0.04 2.28 2.32 1x8tA1 PRO 119 HB3 0.01 0.09 0.09 -0.04 2.02 2.16 1x8tA1 PRO 119 HG2 0.03 0.06 0.10 -0.04 2.03 2.18 1x8tA1 PRO 119 HG3 0.04 0.10 0.12 -0.04 2.03 2.25 1x8tA1 PRO 119 HD2 0.05 0.06 0.22 -0.04 3.68 3.96 1x8tA1 PRO 119 HD3 0.10 0.15 0.25 -0.04 3.65 4.11 1x8tA1 ARG 120 H 0.00 0.08 -0.23 -0.55 8.46 7.75 1x8tA1 ARG 120 HA -0.00 0.13 0.33 -0.75 4.34 4.04 1x8tA1 ARG 120 HB2 0.01 0.09 0.03 -0.04 1.90 1.98 1x8tA1 ARG 120 HB3 0.01 0.03 0.08 -0.04 1.80 1.88 1x8tA1 ARG 120 HG2 0.01 -0.10 -0.00 -0.04 1.67 1.54 1x8tA1 ARG 120 HG3 -0.01 0.00 -0.08 -0.04 1.67 1.54 1x8tA1 ARG 120 HD2 0.01 0.06 0.04 -0.04 3.22 3.29 1x8tA1 ARG 120 HD3 0.02 0.03 0.04 -0.04 3.22 3.27 1x8tA1 MET 121 H -0.03 0.36 -0.38 -0.55 8.47 7.87 1x8tA1 MET 121 HA -0.01 -0.00 0.37 -0.75 4.52 4.13 1x8tA1 MET 121 HB2 -0.10 0.00 -0.10 -0.04 2.15 1.91 1x8tA1 MET 121 HB3 -0.06 0.00 -0.18 -0.04 2.03 1.74 1x8tA1 MET 121 HG2 -0.06 -0.08 -0.09 -0.04 2.63 2.36 1x8tA1 MET 121 HG3 -0.12 0.12 0.16 -0.04 2.56 2.68 1x8tA1 MET 121 HE3 -0.06 -0.00 -0.47 -0.04 2.10 1.53 1x8tA1 LYS 122 H -0.01 0.37 -0.34 -0.55 8.42 7.89 1x8tA1 LYS 122 HA 0.07 0.08 0.34 -0.75 4.32 4.05 1x8tA1 LYS 122 HB2 -0.02 0.14 0.07 -0.04 1.87 2.03 1x8tA1 LYS 122 HB3 -0.00 0.05 0.10 -0.04 1.79 1.90 1x8tA1 LYS 122 HG2 0.02 -0.04 -0.31 -0.04 1.46 1.09 1x8tA1 LYS 122 HG3 -0.01 -0.04 -0.08 -0.04 1.46 1.30 1x8tA1 LYS 122 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 1x8tA1 LYS 122 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1x8tA1 LYS 122 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.90 1x8tA1 LYS 122 HE3 0.02 0.04 -0.06 -0.04 2.99 2.95 1x8tA1 GLU 123 H 0.03 0.30 -0.77 -0.55 8.60 7.61 1x8tA1 GLU 123 HA -0.13 0.12 0.68 -0.75 4.29 4.21 1x8tA1 GLU 123 HB2 0.02 0.16 0.04 -0.04 2.09 2.26 1x8tA1 GLU 123 HB3 -0.01 -0.07 0.08 -0.04 1.99 1.95 1x8tA1 GLU 123 HG2 -0.08 -0.01 -0.09 -0.04 2.34 2.12 1x8tA1 GLU 123 HG3 -0.03 0.05 -0.08 -0.04 2.34 2.24 1x8tA1 ARG 124 H 0.13 0.39 -0.19 -0.55 8.46 8.24 1x8tA1 ARG 124 HA 0.13 0.21 0.79 -0.75 4.34 4.71 1x8tA1 ARG 124 HB2 0.06 -0.02 0.11 -0.04 1.90 2.01 1x8tA1 ARG 124 HB3 0.05 -0.05 0.07 -0.04 1.80 1.82 1x8tA1 ARG 124 HG2 0.04 0.07 0.08 -0.04 1.67 1.82 1x8tA1 ARG 124 HG3 0.01 -0.21 -0.02 -0.04 1.67 1.42 1x8tA1 ARG 124 HD2 0.02 -0.03 -0.15 -0.04 3.22 3.02 1x8tA1 ARG 124 HD3 0.06 0.11 -0.42 -0.04 3.22 2.93 1x8tA1 PRO 125 HA -0.78 0.25 0.52 -0.51 4.44 3.93 1x8tA1 PRO 125 HB2 -0.26 -0.18 0.05 -0.04 2.28 1.85 1x8tA1 PRO 125 HB3 -0.35 0.10 0.13 -0.04 2.02 1.86 1x8tA1 PRO 125 HG2 0.11 -0.10 0.08 -0.04 2.03 2.09 1x8tA1 PRO 125 HG3 0.03 -0.01 0.10 -0.04 2.03 2.11 1x8tA1 PRO 125 HD2 0.07 0.15 0.30 -0.04 3.68 4.16 1x8tA1 PRO 125 HD3 0.13 0.26 0.30 -0.04 3.65 4.30 1x8tA1 ILE 126 H -0.37 0.62 0.39 -0.55 8.25 8.34 1x8tA1 ILE 126 HA -0.23 0.04 0.66 -0.75 4.18 3.89 1x8tA1 ILE 126 HB 0.02 0.18 -0.26 -0.04 1.89 1.79 1x8tA1 ILE 126 HG12 -0.05 -0.08 -0.01 -0.04 1.49 1.31 1x8tA1 ILE 126 HG13 0.05 -0.09 0.07 -0.04 1.21 1.19 1x8tA1 ILE 126 HG23 0.05 0.01 -0.43 -0.04 0.93 0.52 1x8tA1 ILE 126 HD13 0.04 0.03 -0.16 -0.04 0.88 0.74 1x8tA1 GLY 127 H -0.37 0.28 0.27 -0.55 8.43 8.06 1x8tA1 GLY 127 HA2 0.04 0.08 0.38 -0.51 4.01 4.01 1x8tA1 GLY 127 HA3 -0.18 0.11 0.40 -0.51 4.01 3.84 1x8tA1 HIS 128 H -0.59 0.10 -0.19 -0.55 8.41 7.18 1x8tA1 HIS 128 HA -0.15 0.11 0.42 -0.75 4.63 4.25 1x8tA1 HIS 128 HB2 -0.83 -0.02 0.04 -0.04 3.26 2.40 1x8tA1 HIS 128 HB3 -0.09 0.03 0.09 -0.04 3.20 3.19 1x8tA1 HIS 128 HD2 -0.08 0.04 -0.08 -0.04 6.97 6.81 1x8tA1 HIS 128 HE1 0.10 -0.02 -0.04 -0.04 7.75 7.75 1x8tA1 LEU 129 H -0.79 0.16 -0.31 -0.55 8.37 6.89 1x8tA1 LEU 129 HA -0.06 0.07 0.48 -0.75 4.35 4.08 1x8tA1 LEU 129 HB2 -0.01 -0.15 0.06 -0.04 1.64 1.49 1x8tA1 LEU 129 HB3 -0.21 0.15 0.10 -0.04 1.64 1.64 1x8tA1 LEU 129 HG -0.04 0.07 -0.32 -0.04 1.64 1.31 1x8tA1 LEU 129 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 1x8tA1 LEU 129 HD23 0.08 0.01 -0.03 -0.04 0.89 0.91 1x8tA1 VAL 130 H -0.13 0.47 -0.08 -0.55 8.24 7.96 1x8tA1 VAL 130 HA -0.06 0.08 0.29 -0.75 4.13 3.68 1x8tA1 VAL 130 HB 0.06 0.01 0.08 -0.04 2.12 2.24 1x8tA1 VAL 130 HG13 -0.20 0.01 -0.20 -0.04 0.97 0.53 1x8tA1 VAL 130 HG23 -0.12 0.03 -0.14 -0.04 0.95 0.67 1x8tA1 ASP 131 H -0.01 0.52 -0.18 -0.55 8.40 8.18 1x8tA1 ASP 131 HA 0.03 0.04 0.35 -0.75 4.63 4.29 1x8tA1 ASP 131 HB2 0.01 0.03 0.17 -0.04 2.71 2.88 1x8tA1 ASP 131 HB3 0.02 -0.01 0.01 -0.04 2.70 2.68 1x8tA1 ALA 132 H 0.00 0.31 -0.21 -0.55 8.40 7.96 1x8tA1 ALA 132 HA 0.06 0.10 0.49 -0.75 4.34 4.23 1x8tA1 ALA 132 HB3 0.05 -0.03 0.11 -0.04 1.41 1.50 1x8tA1 LEU 133 H 0.02 0.65 -0.05 -0.55 8.37 8.45 1x8tA1 LEU 133 HA 0.22 0.01 0.32 -0.75 4.35 4.15 1x8tA1 LEU 133 HB2 0.00 0.05 0.08 -0.04 1.64 1.72 1x8tA1 LEU 133 HB3 0.05 -0.00 -0.07 -0.04 1.64 1.57 1x8tA1 LEU 133 HG -0.06 0.08 -0.02 -0.04 1.64 1.60 1x8tA1 LEU 133 HD13 -0.07 -0.02 -0.29 -0.04 0.93 0.51 1x8tA1 LEU 133 HD23 -0.32 -0.00 -0.06 -0.04 0.89 0.46 1x8tA1 ARG 134 H 0.04 0.62 -0.19 -0.55 8.46 8.38 1x8tA1 ARG 134 HA 0.05 0.27 0.43 -0.75 4.34 4.33 1x8tA1 ARG 134 HB2 0.02 0.09 0.15 -0.04 1.90 2.12 1x8tA1 ARG 134 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 1x8tA1 ARG 134 HG2 -0.01 0.13 0.07 -0.04 1.67 1.82 1x8tA1 ARG 134 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.60 1x8tA1 ARG 134 HD2 0.00 -0.08 -0.13 -0.04 3.22 2.97 1x8tA1 ARG 134 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 1x8tA1 LEU 135 H 0.06 0.43 -0.12 -0.55 8.37 8.20 1x8tA1 LEU 135 HA 0.01 -0.02 0.49 -0.75 4.35 4.08 1x8tA1 LEU 135 HB2 0.06 0.15 0.26 -0.04 1.64 2.07 1x8tA1 LEU 135 HB3 0.03 0.05 0.20 -0.04 1.64 1.88 1x8tA1 LEU 135 HG 0.03 0.18 0.15 -0.04 1.64 1.96 1x8tA1 LEU 135 HD13 0.03 -0.02 0.10 -0.04 0.93 0.99 1x8tA1 LEU 135 HD23 0.01 -0.02 0.08 -0.04 0.89 0.93 1x8tA1 GLY 136 H 0.13 0.30 -0.53 -0.55 8.43 7.78 1x8tA1 GLY 136 HA2 -0.22 0.24 0.60 -0.51 4.01 4.13 1x8tA1 GLY 136 HA3 -0.28 -0.11 0.31 -0.51 4.01 3.42 1x8tA1 GLY 137 H -0.01 0.58 -0.41 -0.55 8.43 8.04 1x8tA1 GLY 137 HA2 -0.04 -0.05 0.33 -0.51 4.01 3.74 1x8tA1 GLY 137 HA3 -0.09 0.18 0.94 -0.51 4.01 4.53 1x8tA1 ALA 138 H 0.14 0.37 -0.15 -0.55 8.40 8.22 1x8tA1 ALA 138 HA 0.08 0.20 0.14 -0.75 4.34 4.01 1x8tA1 ALA 138 HB3 0.13 -0.06 -0.28 -0.04 1.41 1.16 1x8tA1 LYS 139 H 0.02 0.72 0.21 -0.55 8.42 8.82 1x8tA1 LYS 139 HA -0.01 0.07 0.79 -0.75 4.32 4.42 1x8tA1 LYS 139 HB2 0.00 0.06 0.07 -0.04 1.87 1.96 1x8tA1 LYS 139 HB3 0.00 0.11 0.10 -0.04 1.79 1.96 1x8tA1 LYS 139 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.41 1x8tA1 LYS 139 HG3 -0.01 -0.09 -0.22 -0.04 1.46 1.10 1x8tA1 LYS 139 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 1x8tA1 LYS 139 HD3 -0.01 0.02 0.02 -0.04 1.68 1.68 1x8tA1 LYS 139 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1x8tA1 LYS 139 HE3 -0.01 -0.04 -0.15 -0.04 2.99 2.75 1x8tA1 ILE 140 H -0.05 0.26 0.12 -0.55 8.25 8.03 1x8tA1 ILE 140 HA -0.08 0.33 1.00 -0.75 4.18 4.68 1x8tA1 ILE 140 HB -0.16 -0.03 -0.05 -0.04 1.89 1.61 1x8tA1 ILE 140 HG12 -0.06 0.07 -0.17 -0.04 1.49 1.28 1x8tA1 ILE 140 HG13 -0.04 -0.05 -0.86 -0.04 1.21 0.22 1x8tA1 ILE 140 HG23 -0.27 -0.03 -0.23 -0.04 0.93 0.36 1x8tA1 ILE 140 HD13 -0.06 -0.00 -0.16 -0.04 0.88 0.61 1x8tA1 THR 141 H -0.11 0.53 0.28 -0.55 8.28 8.43 1x8tA1 THR 141 HA -0.12 0.16 1.01 -0.75 4.39 4.69 1x8tA1 THR 141 HB -0.03 -0.04 0.06 -0.04 4.32 4.27 1x8tA1 THR 141 HG23 0.02 0.03 -0.15 -0.04 1.22 1.07 1x8tA1 TYR 142 H 0.02 0.15 0.12 -0.55 8.29 8.03 1x8tA1 TYR 142 HA 0.01 0.20 0.71 -0.75 4.56 4.73 1x8tA1 TYR 142 HB2 0.02 -0.01 0.09 -0.04 3.06 3.12 1x8tA1 TYR 142 HB3 0.03 0.13 -0.25 -0.04 2.98 2.85 1x8tA1 TYR 142 HD2 0.01 0.28 0.03 -0.04 7.15 7.43 1x8tA1 TYR 142 HE2 -0.03 0.04 -0.14 -0.04 6.85 6.68 1x8tA1 LEU 143 H 0.11 0.58 0.20 -0.55 8.37 8.71 1x8tA1 LEU 143 HA 0.06 0.12 0.57 -0.75 4.35 4.34 1x8tA1 LEU 143 HB2 0.05 0.01 -0.04 -0.04 1.64 1.62 1x8tA1 LEU 143 HB3 0.04 -0.03 0.01 -0.04 1.64 1.62 1x8tA1 LEU 143 HG 0.03 0.02 -0.23 -0.04 1.64 1.42 1x8tA1 LEU 143 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.73 1x8tA1 LEU 143 HD23 0.02 0.01 -0.15 -0.04 0.89 0.73 1x8tA1 GLU 144 H 0.11 0.13 -0.30 -0.55 8.60 7.99 1x8tA1 GLU 144 HA 0.03 0.19 0.78 -0.75 4.29 4.54 1x8tA1 GLU 144 HB2 0.04 0.13 0.10 -0.04 2.09 2.32 1x8tA1 GLU 144 HB3 0.01 -0.06 0.15 -0.04 1.99 2.04 1x8tA1 GLU 144 HG2 0.02 0.04 -0.00 -0.04 2.34 2.36 1x8tA1 GLU 144 HG3 0.04 -0.05 -0.42 -0.04 2.34 1.87 1x8tA1 GLN 145 H 0.00 0.18 0.06 -0.55 8.47 8.17 1x8tA1 GLN 145 HA -0.02 0.03 0.51 -0.75 4.36 4.13 1x8tA1 GLN 145 HB2 -0.10 0.00 0.09 -0.04 2.15 2.10 1x8tA1 GLN 145 HB3 -0.09 0.00 0.05 -0.04 2.02 1.94 1x8tA1 GLN 145 HG2 0.01 0.23 -0.08 -0.04 2.40 2.52 1x8tA1 GLN 145 HG3 -0.06 -0.07 0.05 -0.04 2.39 2.27 1x8tA1 GLN 145 HE21 -0.25 -0.04 -0.02 -0.04 6.97 6.61 1x8tA1 GLN 145 HE22 0.08 0.03 -0.03 -0.04 7.69 7.73 1x8tA1 GLU 146 H -0.07 0.10 0.18 -0.55 8.60 8.27 1x8tA1 GLU 146 HA -0.69 0.03 0.42 -0.75 4.29 3.29 1x8tA1 GLU 146 HB2 -0.09 0.07 0.16 -0.04 2.09 2.19 1x8tA1 GLU 146 HB3 -0.12 -0.02 0.08 -0.04 1.99 1.90 1x8tA1 GLU 146 HG2 -0.08 0.00 -0.00 -0.04 2.34 2.22 1x8tA1 GLU 146 HG3 -0.34 -0.06 -0.03 -0.04 2.34 1.88 1x8tA1 ASN 147 H -2.39 0.14 0.16 -0.55 8.53 5.90 1x8tA1 ASN 147 HA -0.41 -0.06 0.34 -0.75 4.76 3.87 1x8tA1 ASN 147 HB2 -0.24 0.36 0.11 -0.04 2.88 3.06 1x8tA1 ASN 147 HB3 -0.38 -0.26 0.25 -0.04 2.79 2.36 1x8tA1 ASN 147 HD21 -0.06 0.02 -0.09 -0.04 7.03 6.85 1x8tA1 ASN 147 HD22 -0.06 0.12 -0.16 -0.04 7.74 7.59 1x8tA1 TYR 148 H -0.16 0.46 -0.25 -0.55 8.29 7.79 1x8tA1 TYR 148 HA 0.01 0.02 0.77 -0.75 4.56 4.60 1x8tA1 TYR 148 HB2 -0.05 0.01 -0.07 -0.04 3.06 2.91 1x8tA1 TYR 148 HB3 -0.01 0.30 0.08 -0.04 2.98 3.31 1x8tA1 TYR 148 HD2 -0.07 0.19 -0.54 -0.04 7.15 6.69 1x8tA1 TYR 148 HE2 -0.04 0.10 -0.17 -0.04 6.85 6.70 1x8tA1 PRO 149 HA 0.11 0.01 0.24 -0.51 4.44 4.29 1x8tA1 PRO 149 HB2 0.04 -0.03 -0.19 -0.04 2.28 2.06 1x8tA1 PRO 149 HB3 0.03 -0.00 -0.04 -0.04 2.02 1.97 1x8tA1 PRO 149 HG2 0.05 0.06 -0.08 -0.04 2.03 2.01 1x8tA1 PRO 149 HG3 0.06 -0.05 -0.11 -0.04 2.03 1.88 1x8tA1 PRO 149 HD2 0.18 0.18 0.16 -0.04 3.68 4.16 1x8tA1 PRO 149 HD3 0.11 0.14 0.13 -0.04 3.65 4.00 1x8tA1 PRO 150 HA 0.03 0.16 0.52 -0.51 4.44 4.64 1x8tA1 PRO 150 HB2 0.03 0.07 -0.05 -0.04 2.28 2.30 1x8tA1 PRO 150 HB3 0.03 -0.06 0.13 -0.04 2.02 2.07 1x8tA1 PRO 150 HG2 0.05 -0.09 0.02 -0.04 2.03 1.97 1x8tA1 PRO 150 HG3 0.04 0.05 0.01 -0.04 2.03 2.09 1x8tA1 PRO 150 HD2 0.06 0.05 0.37 -0.04 3.68 4.11 1x8tA1 PRO 150 HD3 0.04 0.06 0.12 -0.04 3.65 3.82 1x8tA1 LEU 151 H 0.02 0.45 0.35 -0.55 8.37 8.64 1x8tA1 LEU 151 HA -0.01 0.30 1.12 -0.75 4.35 5.02 1x8tA1 LEU 151 HB2 -0.03 -0.05 0.03 -0.04 1.64 1.54 1x8tA1 LEU 151 HB3 -0.09 0.06 -0.08 -0.04 1.64 1.49 1x8tA1 LEU 151 HG 0.03 -0.10 -0.22 -0.04 1.64 1.32 1x8tA1 LEU 151 HD13 -0.04 -0.00 -0.16 -0.04 0.93 0.68 1x8tA1 LEU 151 HD23 -0.01 0.03 -0.28 -0.04 0.89 0.59 1x8tA1 ARG 152 H -0.05 0.64 0.32 -0.55 8.46 8.82 1x8tA1 ARG 152 HA -0.01 0.21 0.99 -0.75 4.34 4.78 1x8tA1 ARG 152 HB2 0.00 -0.02 -0.03 -0.04 1.90 1.81 1x8tA1 ARG 152 HB3 -0.02 -0.06 0.15 -0.04 1.80 1.82 1x8tA1 ARG 152 HG2 -0.01 0.03 -0.34 -0.04 1.67 1.32 1x8tA1 ARG 152 HG3 0.00 0.04 -0.15 -0.04 1.67 1.51 1x8tA1 ARG 152 HD2 0.01 -0.01 -0.10 -0.04 3.22 3.07 1x8tA1 ARG 152 HD3 0.00 -0.03 -0.10 -0.04 3.22 3.05 1x8tA1 LEU 153 H -0.01 0.84 0.34 -0.55 8.37 8.99 1x8tA1 LEU 153 HA -0.03 0.17 0.90 -0.75 4.35 4.64 1x8tA1 LEU 153 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.67 1x8tA1 LEU 153 HB3 -0.01 0.06 -0.04 -0.04 1.64 1.61 1x8tA1 LEU 153 HG -0.02 -0.05 -0.11 -0.04 1.64 1.42 1x8tA1 LEU 153 HD13 -0.02 0.00 -0.12 -0.04 0.93 0.75 1x8tA1 LEU 153 HD23 -0.05 -0.01 -0.18 -0.04 0.89 0.62 1x8tA1 GLN 154 H -0.01 0.71 0.30 -0.55 8.47 8.92 1x8tA1 GLN 154 HA 0.01 0.42 0.99 -0.75 4.36 5.03 1x8tA1 GLN 154 HB2 -0.00 -0.02 0.07 -0.04 2.15 2.15 1x8tA1 GLN 154 HB3 0.00 -0.01 0.23 -0.04 2.02 2.20 1x8tA1 GLN 154 HG2 0.00 0.02 0.06 -0.04 2.40 2.44 1x8tA1 GLN 154 HG3 -0.00 -0.09 -0.58 -0.04 2.39 1.67 1x8tA1 GLN 154 HE21 0.00 -0.05 -0.04 -0.04 6.97 6.84 1x8tA1 GLN 154 HE22 0.00 0.02 -0.01 -0.04 7.69 7.65 1x8tA1 GLY 155 H 0.02 0.00 -0.13 -0.55 8.43 7.78 1x8tA1 GLY 155 HA2 0.05 0.05 0.19 -0.51 4.01 3.79 1x8tA1 GLY 155 HA3 0.04 0.11 0.27 -0.51 4.01 3.91 1x8tA1 GLY 156 H 0.06 0.49 0.26 -0.55 8.43 8.69 1x8tA1 GLY 156 HA2 0.02 -0.05 0.35 -0.51 4.01 3.82 1x8tA1 GLY 156 HA3 0.03 0.25 0.73 -0.51 4.01 4.50 1x8tA1 PHE 157 H 0.19 0.58 -0.05 -0.55 8.34 8.50 1x8tA1 PHE 157 HA 0.00 0.10 0.30 -0.75 4.62 4.27 1x8tA1 PHE 157 HB2 0.00 -0.07 -0.05 -0.04 3.15 2.99 1x8tA1 PHE 157 HB3 0.01 0.00 -0.10 -0.04 3.06 2.93 1x8tA1 PHE 157 HD2 0.01 0.07 -0.14 -0.04 7.28 7.17 1x8tA1 PHE 157 HE2 0.01 0.01 -0.12 -0.04 7.38 7.24 1x8tA1 PHE 157 HZ 0.02 -0.06 -0.13 -0.04 7.32 7.11 1x8tA1 THR 158 H -0.40 0.66 0.49 -0.55 8.28 8.48 1x8tA1 THR 158 HA -0.07 0.14 1.01 -0.75 4.39 4.71 1x8tA1 THR 158 HB -0.08 -0.13 0.12 -0.04 4.32 4.18 1x8tA1 THR 158 HG23 -0.04 0.06 -0.06 -0.04 1.22 1.13 1x8tA1 GLY 159 H -0.99 0.34 0.25 -0.55 8.43 7.48 1x8tA1 GLY 159 HA2 -0.43 -0.04 0.20 -0.51 4.01 3.23 1x8tA1 GLY 159 HA3 -0.17 0.27 0.79 -0.51 4.01 4.39 1x8tA1 GLY 160 H -0.06 0.66 0.24 -0.55 8.43 8.72 1x8tA1 GLY 160 HA2 -0.04 -0.00 0.36 -0.51 4.01 3.82 1x8tA1 GLY 160 HA3 -0.08 0.20 0.80 -0.51 4.01 4.42 1x8tA1 ASN 161 H -0.02 0.16 0.18 -0.55 8.53 8.31 1x8tA1 ASN 161 HA 0.02 0.06 0.74 -0.75 4.76 4.83 1x8tA1 ASN 161 HB2 0.00 0.02 0.22 -0.04 2.88 3.08 1x8tA1 ASN 161 HB3 0.02 -0.01 0.02 -0.04 2.79 2.77 1x8tA1 ASN 161 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 1x8tA1 ASN 161 HD22 0.00 0.01 0.05 -0.04 7.74 7.76 1x8tA1 VAL 162 H 0.06 0.75 0.34 -0.55 8.24 8.84 1x8tA1 VAL 162 HA 0.05 0.19 0.98 -0.75 4.13 4.59 1x8tA1 VAL 162 HB 0.13 -0.06 -0.06 -0.04 2.12 2.09 1x8tA1 VAL 162 HG13 0.13 -0.02 -0.25 -0.04 0.97 0.79 1x8tA1 VAL 162 HG23 0.14 0.02 -0.47 -0.04 0.95 0.59 1x8tA1 ASP 163 H 0.05 0.20 0.18 -0.55 8.40 8.28 1x8tA1 ASP 163 HA 0.06 0.23 0.90 -0.75 4.63 5.06 1x8tA1 ASP 163 HB2 0.03 -0.01 0.08 -0.04 2.71 2.76 1x8tA1 ASP 163 HB3 0.02 -0.08 -0.03 -0.04 2.70 2.57 1x8tA1 VAL 164 H 0.06 0.68 0.33 -0.55 8.24 8.77 1x8tA1 VAL 164 HA 0.03 0.14 0.69 -0.75 4.13 4.24 1x8tA1 VAL 164 HB 0.07 0.13 -0.28 -0.04 2.12 2.00 1x8tA1 VAL 164 HG13 0.09 -0.01 -0.25 -0.04 0.97 0.76 1x8tA1 VAL 164 HG23 0.11 0.03 -0.19 -0.04 0.95 0.86 1x8tA1 ASP 165 H -0.05 0.23 0.13 -0.55 8.40 8.16 1x8tA1 ASP 165 HA -0.04 0.02 0.68 -0.75 4.63 4.53 1x8tA1 ASP 165 HB2 -0.37 0.13 0.14 -0.04 2.71 2.57 1x8tA1 ASP 165 HB3 -0.71 -0.05 0.19 -0.04 2.70 2.09 1x8tA1 GLY 166 H 0.06 0.23 0.20 -0.55 8.43 8.37 1x8tA1 GLY 166 HA2 0.17 0.21 0.88 -0.51 4.01 4.75 1x8tA1 GLY 166 HA3 0.12 0.12 0.37 -0.51 4.01 4.10 1x8tA1 SER 167 H 0.10 0.03 -0.13 -0.55 8.46 7.91 1x8tA1 SER 167 HA 0.10 0.12 0.37 -0.75 4.49 4.33 1x8tA1 SER 167 HB2 0.07 0.03 0.06 -0.04 3.95 4.07 1x8tA1 SER 167 HB3 0.06 -0.01 0.08 -0.04 3.93 4.02 1x8tA1 VAL 168 H 0.29 0.02 -0.20 -0.55 8.24 7.81 1x8tA1 VAL 168 HA 0.20 0.22 0.95 -0.75 4.13 4.75 1x8tA1 VAL 168 HB 0.37 -0.04 0.03 -0.04 2.12 2.44 1x8tA1 VAL 168 HG13 0.14 0.01 -0.11 -0.04 0.97 0.97 1x8tA1 VAL 168 HG23 0.27 0.01 -0.11 -0.04 0.95 1.08 1x8tA1 SER 169 H 0.15 0.13 -0.04 -0.55 8.46 8.16 1x8tA1 SER 169 HA -0.12 0.16 0.66 -0.75 4.49 4.43 1x8tA1 SER 169 HB2 -0.35 0.21 -0.20 -0.04 3.95 3.57 1x8tA1 SER 169 HB3 -1.51 -0.01 -0.01 -0.04 3.93 2.36 1x8tA1 SER 170 H -0.12 0.20 0.06 -0.55 8.46 8.05 1x8tA1 SER 170 HA -0.00 0.16 0.51 -0.75 4.49 4.41 1x8tA1 SER 170 HB2 0.06 -0.01 0.05 -0.04 3.95 4.01 1x8tA1 SER 170 HB3 0.05 0.36 0.10 -0.04 3.93 4.41 1x8tA1 GLN 171 H -0.34 0.04 -0.25 -0.55 8.47 7.38 1x8tA1 GLN 171 HA -0.13 0.09 0.31 -0.75 4.36 3.88 1x8tA1 GLN 171 HB2 -0.46 0.04 -0.03 -0.04 2.15 1.65 1x8tA1 GLN 171 HB3 -0.17 0.09 -0.04 -0.04 2.02 1.86 1x8tA1 GLN 171 HG2 -0.19 0.03 -0.03 -0.04 2.40 2.17 1x8tA1 GLN 171 HG3 -0.27 -0.10 0.01 -0.04 2.39 1.99 1x8tA1 GLN 171 HE21 -0.15 0.02 -0.03 -0.04 6.97 6.76 1x8tA1 GLN 171 HE22 -0.24 -0.05 -0.01 -0.04 7.69 7.36 1x8tA1 PHE 172 H -0.48 0.19 -0.41 -0.55 8.34 7.09 1x8tA1 PHE 172 HA -0.02 0.13 0.41 -0.75 4.62 4.38 1x8tA1 PHE 172 HB2 0.05 0.10 0.01 -0.04 3.15 3.27 1x8tA1 PHE 172 HB3 0.03 0.04 -0.08 -0.04 3.06 3.01 1x8tA1 PHE 172 HD2 0.07 0.13 -0.02 -0.04 7.28 7.41 1x8tA1 PHE 172 HE2 -0.04 0.08 -0.01 -0.04 7.38 7.38 1x8tA1 PHE 172 HZ -0.11 0.22 -0.17 -0.04 7.32 7.21 1x8tA1 LEU 173 H 0.08 0.14 -0.20 -0.55 8.37 7.84 1x8tA1 LEU 173 HA 0.01 0.09 0.28 -0.75 4.35 3.97 1x8tA1 LEU 173 HB2 0.03 -0.01 0.00 -0.04 1.64 1.62 1x8tA1 LEU 173 HB3 -0.02 0.09 0.08 -0.04 1.64 1.75 1x8tA1 LEU 173 HG -0.29 0.00 -0.29 -0.04 1.64 1.01 1x8tA1 LEU 173 HD13 -0.26 0.01 -0.11 -0.04 0.93 0.53 1x8tA1 LEU 173 HD23 -0.17 -0.00 -0.10 -0.04 0.89 0.58 1x8tA1 THR 174 H -0.03 0.43 -0.24 -0.55 8.28 7.89 1x8tA1 THR 174 HA -0.06 0.03 0.33 -0.75 4.39 3.94 1x8tA1 THR 174 HB -0.05 -0.04 0.08 -0.04 4.32 4.27 1x8tA1 THR 174 HG23 -0.03 0.00 -0.20 -0.04 1.22 0.95 1x8tA1 ALA 175 H -0.01 0.50 -0.29 -0.55 8.40 8.05 1x8tA1 ALA 175 HA -0.05 0.01 0.34 -0.75 4.34 3.89 1x8tA1 ALA 175 HB3 0.00 0.00 -0.08 -0.04 1.41 1.29 1x8tA1 LEU 176 H -0.03 0.46 -0.19 -0.55 8.37 8.07 1x8tA1 LEU 176 HA -0.16 0.06 0.34 -0.75 4.35 3.84 1x8tA1 LEU 176 HB2 -0.03 0.03 0.08 -0.04 1.64 1.68 1x8tA1 LEU 176 HB3 -0.02 0.01 -0.12 -0.04 1.64 1.47 1x8tA1 LEU 176 HG -0.00 0.04 -0.03 -0.04 1.64 1.60 1x8tA1 LEU 176 HD13 0.05 -0.03 -0.18 -0.04 0.93 0.73 1x8tA1 LEU 176 HD23 -0.09 0.01 -0.14 -0.04 0.89 0.63 1x8tA1 LEU 177 H -0.08 0.66 -0.15 -0.55 8.37 8.25 1x8tA1 LEU 177 HA -0.03 0.01 0.29 -0.75 4.35 3.86 1x8tA1 LEU 177 HB2 -0.08 0.07 0.08 -0.04 1.64 1.67 1x8tA1 LEU 177 HB3 -0.05 -0.02 -0.12 -0.04 1.64 1.40 1x8tA1 LEU 177 HG -0.27 0.10 -0.07 -0.04 1.64 1.36 1x8tA1 LEU 177 HD13 -0.35 -0.05 -0.14 -0.04 0.93 0.34 1x8tA1 LEU 177 HD23 -0.29 -0.01 -0.12 -0.04 0.89 0.43 1x8tA1 MET 178 H -0.03 0.42 -0.25 -0.55 8.47 8.05 1x8tA1 MET 178 HA 0.11 0.07 0.39 -0.75 4.52 4.33 1x8tA1 MET 178 HB2 -0.06 0.04 0.05 -0.04 2.15 2.15 1x8tA1 MET 178 HB3 -0.09 -0.01 -0.03 -0.04 2.03 1.86 1x8tA1 MET 178 HG2 -0.05 -0.01 -0.05 -0.04 2.63 2.48 1x8tA1 MET 178 HG3 -0.05 0.16 0.02 -0.04 2.56 2.65 1x8tA1 MET 178 HE3 -0.08 0.00 -0.12 -0.04 2.10 1.87 1x8tA1 THR 179 H -0.04 0.30 -0.28 -0.55 8.28 7.71 1x8tA1 THR 179 HA 0.03 0.10 0.53 -0.75 4.39 4.29 1x8tA1 THR 179 HB -0.22 0.02 0.03 -0.04 4.32 4.11 1x8tA1 THR 179 HG23 -0.20 0.03 -0.29 -0.04 1.22 0.71 1x8tA1 ALA 180 H -0.01 0.58 -0.06 -0.55 8.40 8.36 1x8tA1 ALA 180 HA 0.23 -0.01 0.20 -0.75 4.34 4.00 1x8tA1 ALA 180 HB3 0.11 -0.02 -0.03 -0.04 1.41 1.43 1x8tA1 PRO 181 HA -0.01 0.21 0.34 -0.51 4.44 4.47 1x8tA1 PRO 181 HB2 -0.27 0.05 -0.17 -0.04 2.28 1.86 1x8tA1 PRO 181 HB3 -0.14 -0.01 -0.02 -0.04 2.02 1.80 1x8tA1 PRO 181 HG2 0.05 0.01 -0.09 -0.04 2.03 1.96 1x8tA1 PRO 181 HG3 0.02 -0.09 -0.07 -0.04 2.03 1.85 1x8tA1 PRO 181 HD2 0.08 0.24 -0.66 -0.04 3.68 3.30 1x8tA1 PRO 181 HD3 0.05 0.13 -0.11 -0.04 3.65 3.68 1x8tA1 LEU 182 H 0.02 0.41 -0.40 -0.55 8.37 7.86 1x8tA1 LEU 182 HA -0.01 0.21 0.63 -0.75 4.35 4.42 1x8tA1 LEU 182 HB2 0.06 0.16 0.09 -0.04 1.64 1.90 1x8tA1 LEU 182 HB3 0.05 -0.07 0.07 -0.04 1.64 1.66 1x8tA1 LEU 182 HG 0.03 0.03 0.03 -0.04 1.64 1.69 1x8tA1 LEU 182 HD13 -0.22 0.01 -0.33 -0.04 0.93 0.35 1x8tA1 LEU 182 HD23 0.16 -0.01 -0.03 -0.04 0.89 0.96 1x8tA1 ALA 183 H 0.11 0.37 -0.23 -0.55 8.40 8.11 1x8tA1 ALA 183 HA 0.13 0.06 0.51 -0.75 4.34 4.28 1x8tA1 ALA 183 HB3 0.22 0.01 -0.14 -0.04 1.41 1.46 1x8tA1 PRO 184 HA 0.02 0.05 0.53 -0.51 4.44 4.52 1x8tA1 PRO 184 HB2 0.00 -0.05 0.07 -0.04 2.28 2.26 1x8tA1 PRO 184 HB3 0.02 0.00 0.18 -0.04 2.02 2.18 1x8tA1 PRO 184 HG2 -0.02 0.08 0.26 -0.04 2.03 2.30 1x8tA1 PRO 184 HG3 0.00 -0.02 0.16 -0.04 2.03 2.13 1x8tA1 PRO 184 HD2 0.04 0.14 0.41 -0.04 3.68 4.23 1x8tA1 PRO 184 HD3 0.05 0.10 0.31 -0.04 3.65 4.07 1x8tA1 GLU 185 H -0.02 0.62 0.06 -0.55 8.60 8.71 1x8tA1 GLU 185 HA -0.01 0.10 0.92 -0.75 4.29 4.54 1x8tA1 GLU 185 HB2 -0.07 0.00 0.00 -0.04 2.09 1.98 1x8tA1 GLU 185 HB3 -0.03 0.00 0.12 -0.04 1.99 2.03 1x8tA1 GLU 185 HG2 -0.04 0.00 -0.03 -0.04 2.34 2.22 1x8tA1 GLU 185 HG3 -0.05 0.00 -0.06 -0.04 2.34 2.19 1x8tA1 ASP 186 H -0.01 0.05 0.21 -0.55 8.40 8.10 1x8tA1 ASP 186 HA 0.02 0.09 0.64 -0.75 4.63 4.62 1x8tA1 ASP 186 HB2 0.00 -0.08 0.12 -0.04 2.71 2.72 1x8tA1 ASP 186 HB3 0.02 0.09 0.10 -0.04 2.70 2.87 1x8tA1 THR 187 H 0.05 0.68 0.34 -0.55 8.28 8.80 1x8tA1 THR 187 HA 0.03 0.24 1.14 -0.75 4.39 5.04 1x8tA1 THR 187 HB 0.12 -0.07 0.04 -0.04 4.32 4.36 1x8tA1 THR 187 HG23 0.16 0.00 -0.23 -0.04 1.22 1.12 1x8tA1 VAL 188 H 0.05 0.70 0.23 -0.55 8.24 8.67 1x8tA1 VAL 188 HA 0.07 0.19 1.04 -0.75 4.13 4.68 1x8tA1 VAL 188 HB 0.04 -0.06 0.16 -0.04 2.12 2.21 1x8tA1 VAL 188 HG13 0.04 -0.02 -0.19 -0.04 0.97 0.77 1x8tA1 VAL 188 HG23 0.03 -0.00 -0.16 -0.04 0.95 0.77 1x8tA1 ILE 189 H 0.15 0.74 0.23 -0.55 8.25 8.82 1x8tA1 ILE 189 HA 0.12 0.36 0.85 -0.75 4.18 4.75 1x8tA1 ILE 189 HB 0.23 -0.11 0.15 -0.04 1.89 2.11 1x8tA1 ILE 189 HG12 0.11 0.04 -0.17 -0.04 1.49 1.43 1x8tA1 ILE 189 HG13 0.13 0.02 -0.20 -0.04 1.21 1.11 1x8tA1 ILE 189 HG23 0.10 -0.02 -0.26 -0.04 0.93 0.71 1x8tA1 ILE 189 HD13 0.03 -0.00 -0.21 -0.04 0.88 0.66 1x8tA1 ARG 190 H 0.10 0.85 0.41 -0.55 8.46 9.27 1x8tA1 ARG 190 HA 0.11 0.16 0.97 -0.75 4.34 4.82 1x8tA1 ARG 190 HB2 0.06 0.01 -0.06 -0.04 1.90 1.87 1x8tA1 ARG 190 HB3 0.06 -0.10 0.07 -0.04 1.80 1.79 1x8tA1 ARG 190 HG2 0.04 -0.00 0.01 -0.04 1.67 1.68 1x8tA1 ARG 190 HG3 0.03 -0.05 -0.06 -0.04 1.67 1.55 1x8tA1 ARG 190 HD2 0.06 0.19 -0.26 -0.04 3.22 3.17 1x8tA1 ARG 190 HD3 0.04 -0.01 -0.07 -0.04 3.22 3.14 1x8tA1 ILE 191 H 0.13 0.79 0.24 -0.55 8.25 8.86 1x8tA1 ILE 191 HA 0.11 0.14 0.71 -0.75 4.18 4.39 1x8tA1 ILE 191 HB 0.14 0.11 0.19 -0.04 1.89 2.28 1x8tA1 ILE 191 HG12 0.33 0.02 -0.34 -0.04 1.49 1.45 1x8tA1 ILE 191 HG13 0.35 0.15 -0.08 -0.04 1.21 1.59 1x8tA1 ILE 191 HG23 0.12 -0.08 -0.15 -0.04 0.93 0.79 1x8tA1 ILE 191 HD13 0.20 -0.04 -0.24 -0.04 0.88 0.76 1x8tA1 LYS 192 H 0.05 0.43 0.25 -0.55 8.42 8.59 1x8tA1 LYS 192 HA 0.03 0.11 0.32 -0.75 4.32 4.02 1x8tA1 LYS 192 HB2 -0.01 -0.23 0.14 -0.04 1.87 1.74 1x8tA1 LYS 192 HB3 -0.00 0.03 -0.01 -0.04 1.79 1.76 1x8tA1 LYS 192 HG2 0.01 0.09 -0.05 -0.04 1.46 1.46 1x8tA1 LYS 192 HG3 -0.00 -0.02 -0.35 -0.04 1.46 1.06 1x8tA1 LYS 192 HD2 -0.08 -0.14 -0.04 -0.04 1.69 1.39 1x8tA1 LYS 192 HD3 -0.03 0.05 -0.04 -0.04 1.68 1.62 1x8tA1 LYS 192 HE2 -0.01 0.08 -0.11 -0.04 2.99 2.91 1x8tA1 LYS 192 HE3 -0.04 -0.07 -0.17 -0.04 2.99 2.66 1x8tA1 GLY 193 H 0.04 -0.07 -0.16 -0.55 8.43 7.70 1x8tA1 GLY 193 HA2 0.03 0.26 0.66 -0.51 4.01 4.45 1x8tA1 GLY 193 HA3 0.03 -0.10 0.36 -0.51 4.01 3.79 1x8tA1 ASP 194 H 0.04 0.05 0.10 -0.55 8.40 8.05 1x8tA1 ASP 194 HA 0.05 0.18 0.47 -0.75 4.63 4.57 1x8tA1 ASP 194 HB2 0.05 -0.08 0.03 -0.04 2.71 2.67 1x8tA1 ASP 194 HB3 0.05 0.02 -0.04 -0.04 2.70 2.69 1x8tA1 LEU 195 H 0.07 0.23 0.10 -0.55 8.37 8.22 1x8tA1 LEU 195 HA 0.10 0.21 0.78 -0.75 4.35 4.68 1x8tA1 LEU 195 HB2 0.15 0.13 -0.02 -0.04 1.64 1.85 1x8tA1 LEU 195 HB3 0.10 -0.01 0.16 -0.04 1.64 1.84 1x8tA1 LEU 195 HG 0.10 -0.07 -0.26 -0.04 1.64 1.37 1x8tA1 LEU 195 HD13 0.12 0.00 0.05 -0.04 0.93 1.06 1x8tA1 LEU 195 HD23 0.28 0.02 0.00 -0.04 0.89 1.15 1x8tA1 VAL 196 H 0.08 0.62 0.11 -0.55 8.24 8.50 1x8tA1 VAL 196 HA 0.07 0.14 0.77 -0.75 4.13 4.36 1x8tA1 VAL 196 HB 0.09 -0.06 0.07 -0.04 2.12 2.18 1x8tA1 VAL 196 HG13 0.09 0.02 -0.06 -0.04 0.97 0.98 1x8tA1 VAL 196 HG23 0.07 0.06 -0.43 -0.04 0.95 0.61 1x8tA1 SER 197 H 0.11 0.30 0.19 -0.55 8.46 8.51 1x8tA1 SER 197 HA 0.19 0.19 0.44 -0.75 4.49 4.55 1x8tA1 SER 197 HB2 0.08 0.02 -0.12 -0.04 3.95 3.89 1x8tA1 SER 197 HB3 0.32 -0.10 0.23 -0.04 3.93 4.34 1x8tA1 LYS 198 H 0.07 0.14 -0.25 -0.55 8.42 7.83 1x8tA1 LYS 198 HA 0.08 0.09 0.25 -0.75 4.32 3.99 1x8tA1 LYS 198 HB2 -0.05 0.14 0.01 -0.04 1.87 1.94 1x8tA1 LYS 198 HB3 -0.06 -0.00 0.05 -0.04 1.79 1.74 1x8tA1 LYS 198 HG2 -0.33 -0.02 -0.21 -0.04 1.46 0.86 1x8tA1 LYS 198 HG3 -0.19 -0.05 0.02 -0.04 1.46 1.20 1x8tA1 LYS 198 HD2 -1.68 0.01 -0.06 -0.04 1.69 -0.08 1x8tA1 LYS 198 HD3 -0.31 0.07 -0.01 -0.04 1.68 1.39 1x8tA1 LYS 198 HE2 -0.18 -0.03 -0.01 -0.04 2.99 2.73 1x8tA1 LYS 198 HE3 -0.34 -0.02 -0.05 -0.04 2.99 2.54 1x8tA1 PRO 199 HA -0.01 0.13 0.48 -0.51 4.44 4.53 1x8tA1 PRO 199 HB2 -0.26 -0.07 0.09 -0.04 2.28 2.00 1x8tA1 PRO 199 HB3 -0.09 0.03 0.18 -0.04 2.02 2.10 1x8tA1 PRO 199 HG2 0.05 0.27 0.18 -0.04 2.03 2.48 1x8tA1 PRO 199 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1x8tA1 PRO 199 HD2 0.08 0.04 -0.12 -0.04 3.68 3.64 1x8tA1 PRO 199 HD3 0.04 0.07 0.10 -0.04 3.65 3.82 1x8tA1 TYR 200 H 0.15 0.49 -0.27 -0.55 8.29 8.11 1x8tA1 TYR 200 HA 0.03 -0.03 0.52 -0.75 4.56 4.32 1x8tA1 TYR 200 HB2 0.00 0.22 0.11 -0.04 3.06 3.35 1x8tA1 TYR 200 HB3 -0.00 -0.01 0.03 -0.04 2.98 2.96 1x8tA1 TYR 200 HD2 0.01 0.12 0.09 -0.04 7.15 7.33 1x8tA1 TYR 200 HE2 0.01 -0.04 0.03 -0.04 6.85 6.81 1x8tA1 ILE 201 H 0.15 0.49 -0.17 -0.55 8.25 8.17 1x8tA1 ILE 201 HA 0.07 0.05 0.46 -0.75 4.18 4.00 1x8tA1 ILE 201 HB 0.28 0.17 0.13 -0.04 1.89 2.43 1x8tA1 ILE 201 HG12 0.14 0.00 0.08 -0.04 1.49 1.67 1x8tA1 ILE 201 HG13 0.18 0.04 0.01 -0.04 1.21 1.40 1x8tA1 ILE 201 HG23 0.13 0.00 -0.11 -0.04 0.93 0.92 1x8tA1 ILE 201 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 1x8tA1 ASP 202 H 0.13 0.25 -0.21 -0.55 8.40 8.02 1x8tA1 ASP 202 HA 0.14 0.07 0.41 -0.75 4.63 4.49 1x8tA1 ASP 202 HB2 0.06 0.16 0.20 -0.04 2.71 3.09 1x8tA1 ASP 202 HB3 0.08 0.03 0.06 -0.04 2.70 2.84 1x8tA1 ILE 203 H 0.05 0.27 -0.17 -0.55 8.25 7.85 1x8tA1 ILE 203 HA 0.05 0.04 0.41 -0.75 4.18 3.93 1x8tA1 ILE 203 HB 0.08 0.14 0.14 -0.04 1.89 2.21 1x8tA1 ILE 203 HG12 -0.00 0.01 -0.13 -0.04 1.49 1.33 1x8tA1 ILE 203 HG13 -0.05 0.27 0.14 -0.04 1.21 1.53 1x8tA1 ILE 203 HG23 0.07 -0.03 -0.16 -0.04 0.93 0.77 1x8tA1 ILE 203 HD13 -0.05 -0.10 0.03 -0.04 0.88 0.71 1x8tA1 THR 204 H 0.07 0.43 -0.19 -0.55 8.28 8.04 1x8tA1 THR 204 HA 0.02 -0.00 0.36 -0.75 4.39 4.01 1x8tA1 THR 204 HB 0.02 0.15 0.18 -0.04 4.32 4.64 1x8tA1 THR 204 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.07 1x8tA1 LEU 205 H 0.06 0.56 -0.10 -0.55 8.37 8.34 1x8tA1 LEU 205 HA 0.06 0.07 0.37 -0.75 4.35 4.09 1x8tA1 LEU 205 HB2 0.08 0.02 0.14 -0.04 1.64 1.84 1x8tA1 LEU 205 HB3 0.06 -0.00 0.02 -0.04 1.64 1.68 1x8tA1 LEU 205 HG 0.05 0.10 0.03 -0.04 1.64 1.78 1x8tA1 LEU 205 HD13 0.13 -0.03 -0.08 -0.04 0.93 0.91 1x8tA1 LEU 205 HD23 0.06 0.00 -0.07 -0.04 0.89 0.83 1x8tA1 ASN 206 H 0.07 0.57 -0.19 -0.55 8.53 8.43 1x8tA1 ASN 206 HA 0.07 0.03 0.47 -0.75 4.76 4.57 1x8tA1 ASN 206 HB2 0.06 0.06 0.17 -0.04 2.88 3.13 1x8tA1 ASN 206 HB3 0.08 0.05 0.24 -0.04 2.79 3.11 1x8tA1 ASN 206 HD21 0.06 0.00 0.03 -0.04 7.03 7.08 1x8tA1 ASN 206 HD22 0.05 0.01 0.04 -0.04 7.74 7.80 1x8tA1 LEU 207 H 0.06 0.63 -0.02 -0.55 8.37 8.50 1x8tA1 LEU 207 HA 0.08 -0.01 0.41 -0.75 4.35 4.07 1x8tA1 LEU 207 HB2 0.01 0.10 0.15 -0.04 1.64 1.86 1x8tA1 LEU 207 HB3 -0.05 0.04 -0.12 -0.04 1.64 1.47 1x8tA1 LEU 207 HG 0.00 -0.10 -0.01 -0.04 1.64 1.49 1x8tA1 LEU 207 HD13 -0.11 0.00 -0.03 -0.04 0.93 0.75 1x8tA1 LEU 207 HD23 0.12 0.01 0.00 -0.04 0.89 0.99 1x8tA1 MET 208 H 0.06 0.58 -0.11 -0.55 8.47 8.46 1x8tA1 MET 208 HA 0.15 0.01 0.39 -0.75 4.52 4.32 1x8tA1 MET 208 HB2 0.10 0.01 0.14 -0.04 2.15 2.36 1x8tA1 MET 208 HB3 0.19 0.09 -0.07 -0.04 2.03 2.20 1x8tA1 MET 208 HG2 0.17 0.04 -0.05 -0.04 2.63 2.76 1x8tA1 MET 208 HG3 0.02 -0.03 -0.02 -0.04 2.56 2.49 1x8tA1 MET 208 HE3 0.13 0.03 -0.18 -0.04 2.10 2.05 1x8tA1 LYS 209 H 0.10 0.49 -0.10 -0.55 8.42 8.35 1x8tA1 LYS 209 HA 0.09 0.12 0.36 -0.75 4.32 4.14 1x8tA1 LYS 209 HB2 0.06 -0.02 0.15 -0.04 1.87 2.02 1x8tA1 LYS 209 HB3 0.07 0.05 0.18 -0.04 1.79 2.05 1x8tA1 LYS 209 HG2 0.04 0.01 -0.22 -0.04 1.46 1.25 1x8tA1 LYS 209 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.41 1x8tA1 LYS 209 HD2 0.03 -0.04 0.00 -0.04 1.69 1.65 1x8tA1 LYS 209 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.65 1x8tA1 LYS 209 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1x8tA1 LYS 209 HE3 0.02 0.01 -0.03 -0.04 2.99 2.96 1x8tA1 THR 210 H 0.09 0.45 -0.19 -0.55 8.28 8.09 1x8tA1 THR 210 HA 0.00 -0.02 0.44 -0.75 4.39 4.06 1x8tA1 THR 210 HB 0.01 0.18 0.20 -0.04 4.32 4.66 1x8tA1 THR 210 HG23 -0.31 -0.03 -0.08 -0.04 1.22 0.76 1x8tA1 PHE 211 H 0.26 0.39 -0.31 -0.55 8.34 8.13 1x8tA1 PHE 211 HA 0.03 0.27 0.73 -0.75 4.62 4.89 1x8tA1 PHE 211 HB2 -0.03 0.05 0.11 -0.04 3.15 3.25 1x8tA1 PHE 211 HB3 0.11 -0.10 0.16 -0.04 3.06 3.19 1x8tA1 PHE 211 HD2 -0.12 0.19 -0.14 -0.04 7.28 7.18 1x8tA1 PHE 211 HE2 -0.32 -0.09 -0.11 -0.04 7.38 6.82 1x8tA1 PHE 211 HZ -0.21 -0.07 -0.07 -0.04 7.32 6.93 1x8tA1 GLY 212 H 0.10 0.42 -0.64 -0.55 8.43 7.77 1x8tA1 GLY 212 HA2 0.06 -0.02 0.29 -0.51 4.01 3.83 1x8tA1 GLY 212 HA3 0.09 0.06 0.58 -0.51 4.01 4.23 1x8tA1 VAL 213 H 0.17 0.61 0.02 -0.55 8.24 8.49 1x8tA1 VAL 213 HA 0.02 0.18 1.06 -0.75 4.13 4.63 1x8tA1 VAL 213 HB 0.20 -0.04 -0.09 -0.04 2.12 2.16 1x8tA1 VAL 213 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.65 1x8tA1 VAL 213 HG23 -0.34 0.02 -0.31 -0.04 0.95 0.28 1x8tA1 GLU 214 H 0.02 0.28 0.18 -0.55 8.60 8.53 1x8tA1 GLU 214 HA 0.05 0.12 0.83 -0.75 4.29 4.54 1x8tA1 GLU 214 HB2 0.02 0.01 0.04 -0.04 2.09 2.12 1x8tA1 GLU 214 HB3 0.03 0.01 0.06 -0.04 1.99 2.04 1x8tA1 GLU 214 HG2 0.04 0.01 0.00 -0.04 2.34 2.35 1x8tA1 GLU 214 HG3 0.04 0.02 -0.35 -0.04 2.34 2.01 1x8tA1 ILE 215 H 0.05 0.16 0.19 -0.55 8.25 8.10 1x8tA1 ILE 215 HA 0.04 0.23 0.90 -0.75 4.18 4.60 1x8tA1 ILE 215 HB 0.10 0.10 -0.02 -0.04 1.89 2.03 1x8tA1 ILE 215 HG12 0.09 0.04 -0.16 -0.04 1.49 1.42 1x8tA1 ILE 215 HG13 0.08 -0.07 -0.04 -0.04 1.21 1.15 1x8tA1 ILE 215 HG23 0.06 0.00 -0.26 -0.04 0.93 0.69 1x8tA1 ILE 215 HD13 0.25 -0.04 -0.50 -0.04 0.88 0.54 1x8tA1 GLU 216 H 0.05 0.77 0.31 -0.55 8.60 9.19 1x8tA1 GLU 216 HA -0.01 0.14 0.90 -0.75 4.29 4.56 1x8tA1 GLU 216 HB2 0.00 0.07 0.10 -0.04 2.09 2.21 1x8tA1 GLU 216 HB3 0.00 -0.12 0.26 -0.04 1.99 2.10 1x8tA1 GLU 216 HG2 -0.05 -0.01 -0.23 -0.04 2.34 2.01 1x8tA1 GLU 216 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 1x8tA1 ASN 217 H -0.08 0.25 0.16 -0.55 8.53 8.31 1x8tA1 ASN 217 HA -0.44 0.16 0.84 -0.75 4.76 4.57 1x8tA1 ASN 217 HB2 -0.06 0.06 0.02 -0.04 2.88 2.86 1x8tA1 ASN 217 HB3 -0.24 0.03 0.19 -0.04 2.79 2.73 1x8tA1 ASN 217 HD21 -2.26 -0.02 -0.08 -0.04 7.03 4.63 1x8tA1 ASN 217 HD22 -0.49 0.07 -0.04 -0.04 7.74 7.24 1x8tA1 GLN 218 H -0.47 0.78 0.31 -0.55 8.47 8.53 1x8tA1 GLN 218 HA -0.09 0.18 0.88 -0.75 4.36 4.57 1x8tA1 GLN 218 HB2 -0.11 -0.04 0.27 -0.04 2.15 2.23 1x8tA1 GLN 218 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1x8tA1 GLN 218 HG2 -0.06 0.01 -0.18 -0.04 2.40 2.14 1x8tA1 GLN 218 HG3 -0.12 0.10 -0.12 -0.04 2.39 2.21 1x8tA1 GLN 218 HE21 -0.01 0.02 -0.06 -0.04 6.97 6.88 1x8tA1 GLN 218 HE22 -0.02 0.00 -0.07 -0.04 7.69 7.56 1x8tA1 HIS 219 H -0.33 0.33 0.01 -0.55 8.41 7.87 1x8tA1 HIS 219 HA 0.05 0.05 0.27 -0.75 4.63 4.25 1x8tA1 HIS 219 HB2 -0.02 0.11 -0.10 -0.04 3.26 3.21 1x8tA1 HIS 219 HB3 0.05 0.02 0.19 -0.04 3.20 3.41 1x8tA1 HIS 219 HD2 0.03 -0.00 0.03 -0.04 6.97 6.98 1x8tA1 HIS 219 HE1 -0.02 0.03 0.01 -0.04 7.75 7.72 1x8tA1 TYR 220 H -0.48 0.03 -0.52 -0.55 8.29 6.77 1x8tA1 TYR 220 HA -0.34 -0.01 0.15 -0.75 4.56 3.61 1x8tA1 TYR 220 HB2 0.06 0.25 -0.01 -0.04 3.06 3.33 1x8tA1 TYR 220 HB3 0.18 -0.05 0.15 -0.04 2.98 3.23 1x8tA1 TYR 220 HD2 0.16 -0.00 -0.24 -0.04 7.15 7.02 1x8tA1 TYR 220 HE2 0.07 -0.00 -0.08 -0.04 6.85 6.79 1x8tA1 GLN 221 H -0.10 0.50 -0.27 -0.55 8.47 8.05 1x8tA1 GLN 221 HA 0.10 0.16 0.84 -0.75 4.36 4.71 1x8tA1 GLN 221 HB2 0.00 0.11 0.08 -0.04 2.15 2.30 1x8tA1 GLN 221 HB3 0.02 -0.02 0.04 -0.04 2.02 2.03 1x8tA1 GLN 221 HG2 0.08 0.13 -0.10 -0.04 2.40 2.48 1x8tA1 GLN 221 HG3 0.03 -0.05 -0.01 -0.04 2.39 2.32 1x8tA1 GLN 221 HE21 0.08 -0.01 -0.01 -0.04 6.97 6.98 1x8tA1 GLN 221 HE22 0.10 0.04 -0.08 -0.04 7.69 7.70 1x8tA1 GLN 222 H -0.29 0.16 0.15 -0.55 8.47 7.95 1x8tA1 GLN 222 HA 0.10 0.35 0.82 -0.75 4.36 4.88 1x8tA1 GLN 222 HB2 0.01 0.08 -0.12 -0.04 2.15 2.07 1x8tA1 GLN 222 HB3 -0.05 -0.07 0.01 -0.04 2.02 1.87 1x8tA1 GLN 222 HG2 0.01 -0.06 -0.31 -0.04 2.40 2.00 1x8tA1 GLN 222 HG3 0.06 0.13 -0.20 -0.04 2.39 2.33 1x8tA1 GLN 222 HE21 0.01 0.00 -0.09 -0.04 6.97 6.85 1x8tA1 GLN 222 HE22 0.00 -0.03 -0.13 -0.04 7.69 7.49 1x8tA1 PHE 223 H 0.27 0.81 0.30 -0.55 8.34 9.17 1x8tA1 PHE 223 HA -0.01 0.28 1.14 -0.75 4.62 5.28 1x8tA1 PHE 223 HB2 0.03 -0.02 0.08 -0.04 3.15 3.20 1x8tA1 PHE 223 HB3 0.01 0.06 -0.09 -0.04 3.06 2.99 1x8tA1 PHE 223 HD2 -0.00 0.10 -0.21 -0.04 7.28 7.12 1x8tA1 PHE 223 HE2 -0.04 0.05 -0.22 -0.04 7.38 7.13 1x8tA1 PHE 223 HZ 0.14 -0.01 -0.09 -0.04 7.32 7.32 1x8tA1 VAL 224 H 0.05 0.58 0.31 -0.55 8.24 8.63 1x8tA1 VAL 224 HA 0.07 0.22 0.96 -0.75 4.13 4.62 1x8tA1 VAL 224 HB 0.02 -0.08 0.22 -0.04 2.12 2.24 1x8tA1 VAL 224 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 1x8tA1 VAL 224 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.85 1x8tA1 VAL 225 H 0.07 0.84 0.39 -0.55 8.24 9.00 1x8tA1 VAL 225 HA 0.05 0.11 1.02 -0.75 4.13 4.56 1x8tA1 VAL 225 HB 0.08 -0.04 0.05 -0.04 2.12 2.17 1x8tA1 VAL 225 HG13 0.04 0.06 -0.28 -0.04 0.97 0.75 1x8tA1 VAL 225 HG23 0.09 -0.00 -0.27 -0.04 0.95 0.73 1x8tA1 LYS 226 H 0.02 0.18 0.18 -0.55 8.42 8.25 1x8tA1 LYS 226 HA 0.01 -0.04 0.71 -0.75 4.32 4.26 1x8tA1 LYS 226 HB2 0.00 0.04 0.17 -0.04 1.87 2.03 1x8tA1 LYS 226 HB3 0.00 0.13 0.06 -0.04 1.79 1.94 1x8tA1 LYS 226 HG2 0.01 -0.03 0.00 -0.04 1.46 1.40 1x8tA1 LYS 226 HG3 0.01 -0.08 0.00 -0.04 1.46 1.35 1x8tA1 LYS 226 HD2 0.00 0.04 0.03 -0.04 1.69 1.73 1x8tA1 LYS 226 HD3 -0.00 0.04 0.01 -0.04 1.68 1.69 1x8tA1 LYS 226 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 1x8tA1 LYS 226 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 1x8tA1 GLY 227 H 0.01 -0.09 -0.00 -0.55 8.43 7.80 1x8tA1 GLY 227 HA2 0.02 0.20 0.48 -0.51 4.01 4.21 1x8tA1 GLY 227 HA3 0.02 0.17 -0.12 -0.51 4.01 3.57 1x8tA1 GLY 228 H 0.01 0.70 0.05 -0.55 8.43 8.65 1x8tA1 GLY 228 HA2 0.01 0.00 0.30 -0.51 4.01 3.81 1x8tA1 GLY 228 HA3 -0.00 -0.08 0.41 -0.51 4.01 3.83 1x8tA1 GLN 229 H -0.04 0.73 -0.04 -0.55 8.47 8.58 1x8tA1 GLN 229 HA -0.05 0.07 0.70 -0.75 4.36 4.33 1x8tA1 GLN 229 HB2 -0.14 0.01 -0.08 -0.04 2.15 1.89 1x8tA1 GLN 229 HB3 -0.13 -0.08 0.06 -0.04 2.02 1.83 1x8tA1 GLN 229 HG2 -0.04 -0.07 -0.08 -0.04 2.40 2.17 1x8tA1 GLN 229 HG3 -0.04 0.27 -0.17 -0.04 2.39 2.41 1x8tA1 GLN 229 HE21 -0.01 -0.08 0.13 -0.04 6.97 6.97 1x8tA1 GLN 229 HE22 -0.02 0.75 0.22 -0.04 7.69 8.60 1x8tA1 SER 230 H -0.09 0.24 0.13 -0.55 8.46 8.19 1x8tA1 SER 230 HA -0.01 0.15 0.71 -0.75 4.49 4.58 1x8tA1 SER 230 HB2 -0.06 -0.07 -0.02 -0.04 3.95 3.76 1x8tA1 SER 230 HB3 0.09 0.05 -0.04 -0.04 3.93 3.99 1x8tA1 TYR 231 H 0.16 0.15 0.04 -0.55 8.29 8.09 1x8tA1 TYR 231 HA 0.11 0.28 0.71 -0.75 4.56 4.91 1x8tA1 TYR 231 HB2 0.06 -0.04 -0.09 -0.04 3.06 2.95 1x8tA1 TYR 231 HB3 0.14 0.03 -0.01 -0.04 2.98 3.11 1x8tA1 TYR 231 HD2 0.06 0.09 -0.08 -0.04 7.15 7.18 1x8tA1 TYR 231 HE2 -0.00 0.05 -0.03 -0.04 6.85 6.82 1x8tA1 GLN 232 H 0.28 0.88 0.29 -0.55 8.47 9.38 1x8tA1 GLN 232 HA 0.20 0.03 1.03 -0.75 4.36 4.86 1x8tA1 GLN 232 HB2 0.07 0.01 -0.02 -0.04 2.15 2.17 1x8tA1 GLN 232 HB3 0.06 -0.00 0.03 -0.04 2.02 2.07 1x8tA1 GLN 232 HG2 0.06 0.15 -0.21 -0.04 2.40 2.35 1x8tA1 GLN 232 HG3 0.02 -0.06 -0.03 -0.04 2.39 2.28 1x8tA1 GLN 232 HE21 -0.31 -0.04 -0.09 -0.04 6.97 6.49 1x8tA1 GLN 232 HE22 -0.05 0.08 -0.23 -0.04 7.69 7.45 1x8tA1 SER 233 H 0.13 0.61 0.23 -0.55 8.46 8.88 1x8tA1 SER 233 HA 0.08 0.05 0.32 -0.75 4.49 4.19 1x8tA1 SER 233 HB2 0.10 0.06 -0.36 -0.04 3.95 3.71 1x8tA1 SER 233 HB3 0.06 -0.02 0.14 -0.04 3.93 4.07 1x8tA1 PRO 234 HA -0.11 0.16 0.62 -0.51 4.44 4.60 1x8tA1 PRO 234 HB2 -0.14 -0.06 0.08 -0.04 2.28 2.12 1x8tA1 PRO 234 HB3 -0.38 0.37 0.09 -0.04 2.02 2.06 1x8tA1 PRO 234 HG2 -0.20 -0.02 -0.43 -0.04 2.03 1.34 1x8tA1 PRO 234 HG3 -0.85 -0.06 -0.13 -0.04 2.03 0.95 1x8tA1 PRO 234 HD2 -0.28 -0.01 0.11 -0.04 3.68 3.46 1x8tA1 PRO 234 HD3 -1.15 0.25 0.11 -0.04 3.65 2.82 1x8tA1 GLY 235 H -0.04 0.08 -0.42 -0.55 8.43 7.50 1x8tA1 GLY 235 HA2 0.01 0.09 0.34 -0.51 4.01 3.94 1x8tA1 GLY 235 HA3 -0.00 0.07 0.66 -0.51 4.01 4.22 1x8tA1 THR 236 H 0.01 0.21 0.22 -0.55 8.28 8.17 1x8tA1 THR 236 HA 0.04 0.20 0.94 -0.75 4.39 4.82 1x8tA1 THR 236 HB 0.01 -0.03 -0.01 -0.04 4.32 4.25 1x8tA1 THR 236 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.15 1x8tA1 TYR 237 H 0.12 0.80 0.38 -0.55 8.29 9.04 1x8tA1 TYR 237 HA -0.04 0.19 0.93 -0.75 4.56 4.89 1x8tA1 TYR 237 HB2 -0.10 0.10 -0.21 -0.04 3.06 2.81 1x8tA1 TYR 237 HB3 0.02 -0.07 0.03 -0.04 2.98 2.92 1x8tA1 TYR 237 HD2 -0.02 0.01 -0.13 -0.04 7.15 6.97 1x8tA1 TYR 237 HE2 0.03 -0.08 -0.07 -0.04 6.85 6.69 1x8tA1 LEU 238 H -0.49 0.21 0.10 -0.55 8.37 7.65 1x8tA1 LEU 238 HA -0.14 0.11 0.86 -0.75 4.35 4.43 1x8tA1 LEU 238 HB2 -0.13 0.00 0.00 -0.04 1.64 1.48 1x8tA1 LEU 238 HB3 -0.23 -0.01 0.12 -0.04 1.64 1.47 1x8tA1 LEU 238 HG -0.12 0.05 -0.40 -0.04 1.64 1.12 1x8tA1 LEU 238 HD13 -0.06 0.01 -0.09 -0.04 0.93 0.75 1x8tA1 LEU 238 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 1x8tA1 VAL 239 H -0.07 0.75 0.27 -0.55 8.24 8.64 1x8tA1 VAL 239 HA -0.01 -0.02 0.58 -0.75 4.13 3.93 1x8tA1 VAL 239 HB 0.01 0.23 -0.05 -0.04 2.12 2.26 1x8tA1 VAL 239 HG13 0.05 -0.02 -0.02 -0.04 0.97 0.94 1x8tA1 VAL 239 HG23 0.16 -0.01 -0.09 -0.04 0.95 0.97 1x8tA1 GLU 240 H -0.00 0.02 0.22 -0.55 8.60 8.29 1x8tA1 GLU 240 HA -0.03 0.17 0.50 -0.75 4.29 4.18 1x8tA1 GLU 240 HB2 0.02 -0.20 0.16 -0.04 2.09 2.03 1x8tA1 GLU 240 HB3 0.01 0.08 0.21 -0.04 1.99 2.25 1x8tA1 GLU 240 HG2 -0.02 0.13 0.13 -0.04 2.34 2.54 1x8tA1 GLU 240 HG3 0.01 0.05 0.18 -0.04 2.34 2.53 1x8tA1 GLY 241 H -0.01 0.64 0.23 -0.55 8.43 8.75 1x8tA1 GLY 241 HA2 -0.03 0.22 0.33 -0.51 4.01 4.02 1x8tA1 GLY 241 HA3 -0.01 0.03 0.17 -0.51 4.01 3.68 1x8tA1 ASP 242 H -0.06 0.77 0.02 -0.55 8.40 8.58 1x8tA1 ASP 242 HA -0.01 -0.06 0.54 -0.75 4.63 4.35 1x8tA1 ASP 242 HB2 -0.07 0.44 -0.28 -0.04 2.71 2.76 1x8tA1 ASP 242 HB3 -0.09 0.01 0.10 -0.04 2.70 2.69 1x8tA1 ALA 243 H 0.00 0.16 0.17 -0.55 8.40 8.19 1x8tA1 ALA 243 HA 0.00 0.21 0.28 -0.75 4.34 4.08 1x8tA1 ALA 243 HB3 0.02 0.02 -0.12 -0.04 1.41 1.28 1x8tA1 SER 244 H -0.02 0.01 -0.16 -0.55 8.46 7.74 1x8tA1 SER 244 HA -0.19 0.13 0.51 -0.75 4.49 4.18 1x8tA1 SER 244 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.94 1x8tA1 SER 244 HB3 -0.08 0.07 -0.04 -0.04 3.93 3.85 1x8tA1 SER 245 H -0.01 0.01 -0.25 -0.55 8.46 7.67 1x8tA1 SER 245 HA 0.34 0.07 0.35 -0.75 4.49 4.49 1x8tA1 SER 245 HB2 -0.05 0.15 0.06 -0.04 3.95 4.07 1x8tA1 SER 245 HB3 0.06 0.07 0.01 -0.04 3.93 4.02 1x8tA1 ALA 246 H 0.01 0.26 -0.42 -0.55 8.40 7.70 1x8tA1 ALA 246 HA 0.32 0.08 0.31 -0.75 4.34 4.30 1x8tA1 ALA 246 HB3 0.05 0.04 -0.03 -0.04 1.41 1.43 1x8tA1 SER 247 H -0.38 0.28 -0.53 -0.55 8.46 7.28 1x8tA1 SER 247 HA -0.45 0.03 0.23 -0.75 4.49 3.55 1x8tA1 SER 247 HB2 -2.44 0.02 0.04 -0.04 3.95 1.54 1x8tA1 SER 247 HB3 -1.03 -0.03 0.14 -0.04 3.93 2.97 1x8tA1 TYR 248 H -0.72 0.25 -0.32 -0.55 8.29 6.94 1x8tA1 TYR 248 HA -0.19 0.09 0.31 -0.75 4.56 4.02 1x8tA1 TYR 248 HB2 -0.57 0.05 0.01 -0.04 3.06 2.51 1x8tA1 TYR 248 HB3 -0.24 0.11 -0.05 -0.04 2.98 2.76 1x8tA1 TYR 248 HD2 -0.20 0.20 -0.05 -0.04 7.15 7.05 1x8tA1 TYR 248 HE2 -0.22 -0.07 -0.13 -0.04 6.85 6.38 1x8tA1 PHE 249 H -0.19 0.19 -0.26 -0.55 8.34 7.52 1x8tA1 PHE 249 HA 0.06 0.13 0.39 -0.75 4.62 4.44 1x8tA1 PHE 249 HB2 0.06 0.04 -0.01 -0.04 3.15 3.19 1x8tA1 PHE 249 HB3 0.03 0.03 -0.12 -0.04 3.06 2.96 1x8tA1 PHE 249 HD2 0.07 0.02 -0.11 -0.04 7.28 7.23 1x8tA1 PHE 249 HE2 0.16 -0.03 -0.21 -0.04 7.38 7.25 1x8tA1 PHE 249 HZ -0.35 -0.04 -0.09 -0.04 7.32 6.81 1x8tA1 LEU 250 H 0.14 0.47 -0.13 -0.55 8.37 8.29 1x8tA1 LEU 250 HA 0.08 0.08 0.42 -0.75 4.35 4.18 1x8tA1 LEU 250 HB2 0.28 0.01 -0.00 -0.04 1.64 1.89 1x8tA1 LEU 250 HB3 0.10 0.00 -0.09 -0.04 1.64 1.61 1x8tA1 LEU 250 HG 0.10 0.09 -0.08 -0.04 1.64 1.71 1x8tA1 LEU 250 HD13 0.04 -0.03 -0.17 -0.04 0.93 0.73 1x8tA1 LEU 250 HD23 -0.00 0.03 -0.19 -0.04 0.89 0.69 1x8tA1 ALA 251 H 0.16 0.62 -0.21 -0.55 8.40 8.42 1x8tA1 ALA 251 HA 0.11 0.01 0.30 -0.75 4.34 4.00 1x8tA1 ALA 251 HB3 0.21 0.01 -0.00 -0.04 1.41 1.58 1x8tA1 ALA 252 H 0.06 0.40 -0.32 -0.55 8.40 7.99 1x8tA1 ALA 252 HA -0.04 0.08 0.32 -0.75 4.34 3.95 1x8tA1 ALA 252 HB3 0.06 0.04 0.02 -0.04 1.41 1.49 1x8tA1 ALA 253 H 0.04 0.36 -0.39 -0.55 8.40 7.86 1x8tA1 ALA 253 HA -0.01 0.06 0.32 -0.75 4.34 3.95 1x8tA1 ALA 253 HB3 0.01 0.03 -0.00 -0.04 1.41 1.40 1x8tA1 ALA 254 H 0.00 0.41 -0.19 -0.55 8.40 8.08 1x8tA1 ALA 254 HA -0.02 -0.04 0.23 -0.75 4.34 3.75 1x8tA1 ALA 254 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.35 1x8tA1 ILE 255 H -0.07 0.30 -0.51 -0.55 8.25 7.43 1x8tA1 ILE 255 HA -0.10 0.12 0.63 -0.75 4.18 4.07 1x8tA1 ILE 255 HB -0.26 -0.00 0.13 -0.04 1.89 1.71 1x8tA1 ILE 255 HG12 -0.11 0.04 -0.04 -0.04 1.49 1.34 1x8tA1 ILE 255 HG13 -0.06 -0.06 -0.10 -0.04 1.21 0.96 1x8tA1 ILE 255 HG23 -0.96 0.02 -0.10 -0.04 0.93 -0.16 1x8tA1 ILE 255 HD13 -0.13 -0.06 -0.14 -0.04 0.88 0.51 1x8tA1 LYS 256 H -0.09 0.68 0.16 -0.55 8.42 8.60 1x8tA1 LYS 256 HA -0.07 0.27 0.97 -0.75 4.32 4.73 1x8tA1 LYS 256 HB2 -0.17 -0.03 -0.09 -0.04 1.87 1.54 1x8tA1 LYS 256 HB3 -0.07 -0.18 -0.01 -0.04 1.79 1.49 1x8tA1 LYS 256 HG2 -0.05 0.06 -0.20 -0.04 1.46 1.22 1x8tA1 LYS 256 HG3 -0.04 0.01 -0.00 -0.04 1.46 1.38 1x8tA1 LYS 256 HD2 -0.07 0.05 0.11 -0.04 1.69 1.74 1x8tA1 LYS 256 HD3 -0.13 0.18 -0.03 -0.04 1.68 1.66 1x8tA1 LYS 256 HE2 -0.01 0.08 -0.09 -0.04 2.99 2.93 1x8tA1 LYS 256 HE3 -0.01 0.17 0.08 -0.04 2.99 3.19 1x8tA1 GLY 257 H -0.04 0.52 0.11 -0.55 8.43 8.47 1x8tA1 GLY 257 HA2 -0.02 0.24 0.74 -0.51 4.01 4.46 1x8tA1 GLY 257 HA3 -0.02 0.04 0.45 -0.51 4.01 3.97 1x8tA1 GLY 258 H -0.02 0.00 0.15 -0.55 8.43 8.02 1x8tA1 GLY 258 HA2 -0.02 -0.02 0.42 -0.51 4.01 3.88 1x8tA1 GLY 258 HA3 -0.02 0.50 0.56 -0.51 4.01 4.54 1x8tA1 THR 259 H -0.03 0.18 0.31 -0.55 8.28 8.19 1x8tA1 THR 259 HA -0.03 0.40 1.18 -0.75 4.39 5.19 1x8tA1 THR 259 HB -0.04 -0.07 0.13 -0.04 4.32 4.31 1x8tA1 THR 259 HG23 -0.05 -0.02 -0.25 -0.04 1.22 0.86 1x8tA1 VAL 260 H -0.02 0.64 0.34 -0.55 8.24 8.65 1x8tA1 VAL 260 HA -0.03 0.32 1.14 -0.75 4.13 4.80 1x8tA1 VAL 260 HB 0.04 -0.00 0.07 -0.04 2.12 2.19 1x8tA1 VAL 260 HG13 0.04 -0.03 -0.31 -0.04 0.97 0.62 1x8tA1 VAL 260 HG23 0.02 0.01 -0.30 -0.04 0.95 0.64 1x8tA1 LYS 261 H -0.07 0.75 0.43 -0.55 8.42 8.98 1x8tA1 LYS 261 HA -0.05 0.21 1.16 -0.75 4.32 4.88 1x8tA1 LYS 261 HB2 -0.18 -0.00 -0.03 -0.04 1.87 1.62 1x8tA1 LYS 261 HB3 -0.13 -0.01 0.14 -0.04 1.79 1.75 1x8tA1 LYS 261 HG2 -0.08 -0.02 -0.41 -0.04 1.46 0.91 1x8tA1 LYS 261 HG3 -0.19 -0.01 -0.13 -0.04 1.46 1.09 1x8tA1 LYS 261 HD2 -0.23 -0.01 -0.11 -0.04 1.69 1.30 1x8tA1 LYS 261 HD3 -0.43 -0.04 -0.14 -0.04 1.68 1.03 1x8tA1 LYS 261 HE2 -1.22 -0.03 -0.15 -0.04 2.99 1.55 1x8tA1 LYS 261 HE3 -0.38 0.04 -0.11 -0.04 2.99 2.50 1x8tA1 VAL 262 H 0.02 0.79 0.45 -0.55 8.24 8.96 1x8tA1 VAL 262 HA -0.02 0.27 1.14 -0.75 4.13 4.77 1x8tA1 VAL 262 HB 0.05 -0.04 0.05 -0.04 2.12 2.14 1x8tA1 VAL 262 HG13 0.10 0.01 -0.13 -0.04 0.97 0.91 1x8tA1 VAL 262 HG23 0.03 0.03 0.07 -0.04 0.95 1.04 1x8tA1 THR 263 H -0.00 0.68 0.49 -0.55 8.28 8.89 1x8tA1 THR 263 HA 0.09 0.32 1.24 -0.75 4.39 5.29 1x8tA1 THR 263 HB 0.04 0.04 0.15 -0.04 4.32 4.50 1x8tA1 THR 263 HG23 0.02 0.01 -0.14 -0.04 1.22 1.06 1x8tA1 GLY 264 H 0.04 0.52 0.21 -0.55 8.43 8.66 1x8tA1 GLY 264 HA2 0.00 0.07 0.39 -0.51 4.01 3.97 1x8tA1 GLY 264 HA3 0.00 0.18 0.95 -0.51 4.01 4.63 1x8tA1 ILE 265 H 0.04 0.32 -0.21 -0.55 8.25 7.86 1x8tA1 ILE 265 HA 0.03 0.13 0.75 -0.75 4.18 4.34 1x8tA1 ILE 265 HB 0.07 0.01 -0.04 -0.04 1.89 1.89 1x8tA1 ILE 265 HG12 0.04 -0.02 -0.33 -0.04 1.49 1.14 1x8tA1 ILE 265 HG13 0.04 0.07 -0.34 -0.04 1.21 0.94 1x8tA1 ILE 265 HG23 0.03 -0.08 -0.32 -0.04 0.93 0.52 1x8tA1 ILE 265 HD13 0.04 -0.01 -0.22 -0.04 0.88 0.64 1x8tA1 GLY 266 H 0.08 0.13 0.15 -0.55 8.43 8.24 1x8tA1 GLY 266 HA2 0.10 0.28 0.52 -0.51 4.01 4.40 1x8tA1 GLY 266 HA3 0.04 0.21 0.13 -0.51 4.01 3.88 1x8tA1 ARG 267 H 0.14 0.56 0.26 -0.55 8.46 8.86 1x8tA1 ARG 267 HA 0.02 0.06 0.38 -0.75 4.34 4.05 1x8tA1 ARG 267 HB2 -0.22 0.04 0.07 -0.04 1.90 1.75 1x8tA1 ARG 267 HB3 0.01 -0.01 0.09 -0.04 1.80 1.84 1x8tA1 ARG 267 HG2 0.01 0.09 0.01 -0.04 1.67 1.73 1x8tA1 ARG 267 HG3 -0.04 0.02 -0.13 -0.04 1.67 1.48 1x8tA1 ARG 267 HD2 -0.08 0.03 -0.07 -0.04 3.22 3.06 1x8tA1 ARG 267 HD3 -0.01 0.02 -0.15 -0.04 3.22 3.04 1x8tA1 ASN 268 H 0.02 0.05 -0.34 -0.55 8.53 7.71 1x8tA1 ASN 268 HA -0.03 0.22 0.70 -0.75 4.76 4.89 1x8tA1 ASN 268 HB2 -0.00 -0.01 -0.01 -0.04 2.88 2.82 1x8tA1 ASN 268 HB3 -0.01 0.04 0.11 -0.04 2.79 2.88 1x8tA1 ASN 268 HD21 -0.02 -0.03 0.03 -0.04 7.03 6.97 1x8tA1 ASN 268 HD22 -0.01 0.08 0.06 -0.04 7.74 7.83 1x8tA1 SER 269 H 0.06 0.35 -0.20 -0.55 8.46 8.12 1x8tA1 SER 269 HA 0.03 0.01 0.42 -0.75 4.49 4.19 1x8tA1 SER 269 HB2 0.10 0.00 0.12 -0.04 3.95 4.13 1x8tA1 SER 269 HB3 0.05 0.00 0.11 -0.04 3.93 4.05 1x8tA1 MET 270 H 0.03 0.06 0.22 -0.55 8.47 8.23 1x8tA1 MET 270 HA 0.02 0.28 0.63 -0.75 4.52 4.69 1x8tA1 MET 270 HB2 0.04 0.03 0.08 -0.04 2.15 2.27 1x8tA1 MET 270 HB3 0.04 0.12 0.13 -0.04 2.03 2.28 1x8tA1 MET 270 HG2 0.05 -0.08 0.13 -0.04 2.63 2.69 1x8tA1 MET 270 HG3 0.03 -0.12 -0.28 -0.04 2.56 2.15 1x8tA1 MET 270 HE3 0.14 0.03 0.04 -0.04 2.10 2.27 1x8tA1 GLN 271 H 0.02 0.01 -0.08 -0.55 8.47 7.88 1x8tA1 GLN 271 HA -0.07 0.10 0.54 -0.75 4.36 4.19 1x8tA1 GLN 271 HB2 0.01 0.06 0.11 -0.04 2.15 2.29 1x8tA1 GLN 271 HB3 -0.04 -0.21 0.02 -0.04 2.02 1.76 1x8tA1 GLN 271 HG2 0.00 -0.01 0.06 -0.04 2.40 2.41 1x8tA1 GLN 271 HG3 0.02 0.07 0.08 -0.04 2.39 2.52 1x8tA1 GLN 271 HE21 0.02 0.74 0.15 -0.04 6.97 7.84 1x8tA1 GLN 271 HE22 0.03 0.00 0.10 -0.04 7.69 7.77 1x8tA1 GLY 272 H -0.22 0.14 0.16 -0.55 8.43 7.97 1x8tA1 GLY 272 HA2 -0.02 0.23 0.37 -0.51 4.01 4.08 1x8tA1 GLY 272 HA3 -0.12 0.09 0.37 -0.51 4.01 3.83 1x8tA1 ASP 273 H -0.08 -0.01 -0.27 -0.55 8.40 7.49 1x8tA1 ASP 273 HA 0.03 0.15 0.38 -0.75 4.63 4.43 1x8tA1 ASP 273 HB2 -0.03 -0.12 -0.09 -0.04 2.71 2.43 1x8tA1 ASP 273 HB3 -0.05 0.18 -0.20 -0.04 2.70 2.60 1x8tA1 ILE 274 H 0.08 0.45 -0.53 -0.55 8.25 7.70 1x8tA1 ILE 274 HA 0.16 0.07 0.41 -0.75 4.18 4.07 1x8tA1 ILE 274 HB 0.46 0.04 0.01 -0.04 1.89 2.35 1x8tA1 ILE 274 HG12 0.12 0.22 -0.02 -0.04 1.49 1.77 1x8tA1 ILE 274 HG13 0.24 -0.01 -0.34 -0.04 1.21 1.06 1x8tA1 ILE 274 HG23 0.13 -0.01 -0.03 -0.04 0.93 0.98 1x8tA1 ILE 274 HD13 0.13 0.00 -0.08 -0.04 0.88 0.88 1x8tA1 ARG 275 H 0.15 0.53 -0.31 -0.55 8.46 8.28 1x8tA1 ARG 275 HA 0.24 0.10 0.38 -0.75 4.34 4.31 1x8tA1 ARG 275 HB2 0.18 0.07 0.03 -0.04 1.90 2.14 1x8tA1 ARG 275 HB3 0.21 -0.02 0.06 -0.04 1.80 2.01 1x8tA1 ARG 275 HG2 0.11 -0.03 0.03 -0.04 1.67 1.74 1x8tA1 ARG 275 HG3 0.13 -0.03 0.05 -0.04 1.67 1.78 1x8tA1 ARG 275 HD2 0.02 0.04 -0.01 -0.04 3.22 3.22 1x8tA1 ARG 275 HD3 0.07 -0.01 0.01 -0.04 3.22 3.25 1x8tA1 PHE 276 H 0.25 0.41 -0.73 -0.55 8.34 7.72 1x8tA1 PHE 276 HA 0.01 0.03 0.35 -0.75 4.62 4.26 1x8tA1 PHE 276 HB2 -0.04 -0.15 0.09 -0.04 3.15 3.00 1x8tA1 PHE 276 HB3 -0.03 0.18 0.08 -0.04 3.06 3.26 1x8tA1 PHE 276 HD2 -0.06 -0.02 -0.17 -0.04 7.28 6.98 1x8tA1 PHE 276 HE2 -0.06 0.01 -0.10 -0.04 7.38 7.19 1x8tA1 PHE 276 HZ -0.07 0.10 -0.13 -0.04 7.32 7.17 1x8tA1 ALA 277 H 0.18 0.44 -0.33 -0.55 8.40 8.14 1x8tA1 ALA 277 HA -0.17 0.06 0.29 -0.75 4.34 3.76 1x8tA1 ALA 277 HB3 -0.13 0.03 0.01 -0.04 1.41 1.28 1x8tA1 ASP 278 H 0.16 0.21 -0.38 -0.55 8.40 7.85 1x8tA1 ASP 278 HA 0.13 0.08 0.37 -0.75 4.63 4.45 1x8tA1 ASP 278 HB2 0.10 0.11 0.04 -0.04 2.71 2.92 1x8tA1 ASP 278 HB3 0.08 0.01 0.02 -0.04 2.70 2.77 1x8tA1 VAL 279 H -0.08 0.28 -0.34 -0.55 8.24 7.55 1x8tA1 VAL 279 HA -0.03 0.06 0.42 -0.75 4.13 3.82 1x8tA1 VAL 279 HB -0.32 0.13 0.09 -0.04 2.12 1.98 1x8tA1 VAL 279 HG13 -0.06 -0.00 -0.12 -0.04 0.97 0.75 1x8tA1 VAL 279 HG23 0.03 0.01 -0.01 -0.04 0.95 0.94 1x8tA1 LEU 280 H -0.36 0.35 -0.15 -0.55 8.37 7.66 1x8tA1 LEU 280 HA -0.17 0.08 0.34 -0.75 4.35 3.85 1x8tA1 LEU 280 HB2 -0.22 0.10 0.04 -0.04 1.64 1.52 1x8tA1 LEU 280 HB3 -0.14 0.03 -0.08 -0.04 1.64 1.41 1x8tA1 LEU 280 HG -1.02 0.02 -0.07 -0.04 1.64 0.54 1x8tA1 LEU 280 HD13 -0.02 -0.00 -0.27 -0.04 0.93 0.59 1x8tA1 LEU 280 HD23 -0.18 0.01 -0.10 -0.04 0.89 0.58 1x8tA1 GLU 281 H -0.07 0.39 -0.33 -0.55 8.60 8.05 1x8tA1 GLU 281 HA -0.02 0.37 0.43 -0.75 4.29 4.31 1x8tA1 GLU 281 HB2 0.03 0.04 0.11 -0.04 2.09 2.23 1x8tA1 GLU 281 HB3 0.04 0.06 0.11 -0.04 1.99 2.16 1x8tA1 GLU 281 HG2 0.04 0.03 0.02 -0.04 2.34 2.38 1x8tA1 GLU 281 HG3 0.04 0.01 0.11 -0.04 2.34 2.45 1x8tA1 LYS 282 H -0.02 0.45 -0.17 -0.55 8.42 8.13 1x8tA1 LYS 282 HA 0.00 0.00 0.42 -0.75 4.32 3.99 1x8tA1 LYS 282 HB2 -0.01 0.08 0.15 -0.04 1.87 2.05 1x8tA1 LYS 282 HB3 -0.00 -0.06 0.06 -0.04 1.79 1.75 1x8tA1 LYS 282 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 1x8tA1 LYS 282 HG3 0.01 0.32 0.11 -0.04 1.46 1.86 1x8tA1 LYS 282 HD2 0.01 -0.07 -0.05 -0.04 1.69 1.54 1x8tA1 LYS 282 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1x8tA1 LYS 282 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1x8tA1 LYS 282 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.87 1x8tA1 MET 283 H -0.04 0.28 -0.41 -0.55 8.47 7.75 1x8tA1 MET 283 HA -0.01 0.18 0.59 -0.75 4.52 4.53 1x8tA1 MET 283 HB2 -0.05 0.03 0.17 -0.04 2.15 2.26 1x8tA1 MET 283 HB3 -0.01 -0.10 0.15 -0.04 2.03 2.02 1x8tA1 MET 283 HG2 -0.01 0.15 -0.03 -0.04 2.63 2.70 1x8tA1 MET 283 HG3 -0.04 0.12 -0.03 -0.04 2.56 2.57 1x8tA1 MET 283 HE3 0.02 -0.01 -0.21 -0.04 2.10 1.86 1x8tA1 GLY 284 H -0.02 0.33 -0.28 -0.55 8.43 7.91 1x8tA1 GLY 284 HA2 -0.00 -0.04 0.29 -0.51 4.01 3.75 1x8tA1 GLY 284 HA3 -0.00 0.15 0.92 -0.51 4.01 4.57 1x8tA1 ALA 285 H -0.03 0.41 0.19 -0.55 8.40 8.42 1x8tA1 ALA 285 HA -0.02 0.08 0.73 -0.75 4.34 4.38 1x8tA1 ALA 285 HB3 -0.04 -0.02 -0.06 -0.04 1.41 1.25 1x8tA1 THR 286 H -0.02 0.71 0.25 -0.55 8.28 8.67 1x8tA1 THR 286 HA 0.00 0.14 0.85 -0.75 4.39 4.62 1x8tA1 THR 286 HB -0.01 -0.01 0.13 -0.04 4.32 4.39 1x8tA1 THR 286 HG23 0.01 -0.03 -0.17 -0.04 1.22 0.99 1x8tA1 ILE 287 H 0.01 0.21 0.17 -0.55 8.25 8.10 1x8tA1 ILE 287 HA -0.12 0.36 1.19 -0.75 4.18 4.86 1x8tA1 ILE 287 HB 0.02 -0.03 0.04 -0.04 1.89 1.88 1x8tA1 ILE 287 HG12 -0.05 0.03 -0.35 -0.04 1.49 1.07 1x8tA1 ILE 287 HG13 -0.07 0.06 -0.11 -0.04 1.21 1.05 1x8tA1 ILE 287 HG23 -0.71 -0.03 -0.19 -0.04 0.93 -0.03 1x8tA1 ILE 287 HD13 -0.16 0.01 -0.07 -0.04 0.88 0.61 1x8tA1 CYS 288 H -0.15 0.63 0.32 -0.55 8.50 8.75 1x8tA1 CYS 288 HA 0.09 0.18 0.92 -0.75 4.58 5.02 1x8tA1 CYS 288 HB2 0.09 -0.08 0.04 -0.04 2.97 2.98 1x8tA1 CYS 288 HB3 0.19 0.01 -0.06 -0.04 2.97 3.07 1x8tA1 TRP 289 H 0.29 0.24 0.16 -0.55 7.97 8.11 1x8tA1 TRP 289 HA -0.08 0.16 1.07 -0.75 4.62 5.01 1x8tA1 TRP 289 HB2 -0.05 0.02 0.14 -0.04 3.23 3.30 1x8tA1 TRP 289 HB3 -0.09 -0.02 0.07 -0.04 3.23 3.15 1x8tA1 TRP 289 HD1 -0.00 0.07 -0.09 -0.04 7.22 7.15 1x8tA1 TRP 289 HE1 -0.00 0.04 -0.12 -0.04 10.20 10.08 1x8tA1 TRP 289 HE3 -0.04 -0.05 -0.10 -0.04 7.59 7.36 1x8tA1 TRP 289 HZ2 0.01 -0.05 -0.11 -0.04 7.44 7.25 1x8tA1 TRP 289 HZ3 0.00 -0.01 -0.18 -0.04 7.13 6.90 1x8tA1 TRP 289 HH2 0.02 0.08 -0.12 -0.04 7.19 7.13 1x8tA1 GLY 290 H -0.36 0.72 0.41 -0.55 8.43 8.65 1x8tA1 GLY 290 HA2 -0.34 0.26 0.92 -0.51 4.01 4.33 1x8tA1 GLY 290 HA3 -1.56 -0.01 0.33 -0.51 4.01 2.26 1x8tA1 ASP 291 H -0.15 0.21 0.17 -0.55 8.40 8.09 1x8tA1 ASP 291 HA -0.04 0.06 0.52 -0.75 4.63 4.42 1x8tA1 ASP 291 HB2 -0.03 0.04 0.15 -0.04 2.71 2.84 1x8tA1 ASP 291 HB3 -0.01 0.02 0.05 -0.04 2.70 2.71 1x8tA1 ASP 292 H -0.06 0.08 -0.11 -0.55 8.40 7.76 1x8tA1 ASP 292 HA 0.01 0.18 0.62 -0.75 4.63 4.68 1x8tA1 ASP 292 HB2 0.02 0.05 -0.15 -0.04 2.71 2.59 1x8tA1 ASP 292 HB3 0.06 0.03 0.06 -0.04 2.70 2.81 1x8tA1 TYR 293 H -0.18 0.15 -0.10 -0.55 8.29 7.61 1x8tA1 TYR 293 HA -0.00 0.26 0.78 -0.75 4.56 4.85 1x8tA1 TYR 293 HB2 -0.02 0.13 0.08 -0.04 3.06 3.21 1x8tA1 TYR 293 HB3 -0.00 -0.00 -0.21 -0.04 2.98 2.73 1x8tA1 TYR 293 HD2 -0.02 0.02 -0.40 -0.04 7.15 6.70 1x8tA1 TYR 293 HE2 -0.00 0.03 -0.24 -0.04 6.85 6.59 1x8tA1 ILE 294 H 0.16 0.63 0.43 -0.55 8.25 8.91 1x8tA1 ILE 294 HA -0.16 0.22 0.92 -0.75 4.18 4.40 1x8tA1 ILE 294 HB -0.12 -0.07 0.07 -0.04 1.89 1.73 1x8tA1 ILE 294 HG12 -0.22 0.04 -0.03 -0.04 1.49 1.24 1x8tA1 ILE 294 HG13 -0.02 0.02 -0.56 -0.04 1.21 0.61 1x8tA1 ILE 294 HG23 -0.71 0.02 -0.04 -0.04 0.93 0.16 1x8tA1 ILE 294 HD13 -0.11 -0.01 -0.14 -0.04 0.88 0.59 1x8tA1 SER 295 H -0.09 0.66 0.42 -0.55 8.46 8.90 1x8tA1 SER 295 HA -0.03 0.33 1.22 -0.75 4.49 5.25 1x8tA1 SER 295 HB2 -0.07 0.08 -0.08 -0.04 3.95 3.84 1x8tA1 SER 295 HB3 -0.08 -0.10 -0.12 -0.04 3.93 3.60 1x8tA1 CYS 296 H -0.04 0.60 0.38 -0.55 8.50 8.89 1x8tA1 CYS 296 HA -0.07 0.37 1.11 -0.75 4.58 5.23 1x8tA1 CYS 296 HB2 -0.05 -0.13 -0.05 -0.04 2.97 2.70 1x8tA1 CYS 296 HB3 -0.01 -0.03 0.18 -0.04 2.97 3.07 1x8tA1 THR 297 H -0.03 0.77 0.33 -0.55 8.28 8.79 1x8tA1 THR 297 HA -0.02 0.30 1.17 -0.75 4.39 5.09 1x8tA1 THR 297 HB -0.01 -0.06 0.06 -0.04 4.32 4.27 1x8tA1 THR 297 HG23 -0.01 0.09 -0.10 -0.04 1.22 1.15 1x8tA1 ARG 298 H -0.02 0.45 0.15 -0.55 8.46 8.49 1x8tA1 ARG 298 HA -0.02 0.02 0.39 -0.75 4.34 3.97 1x8tA1 ARG 298 HB2 -0.02 0.04 0.07 -0.04 1.90 1.94 1x8tA1 ARG 298 HB3 -0.02 -0.14 -0.19 -0.04 1.80 1.40 1x8tA1 ARG 298 HG2 -0.01 0.08 -0.06 -0.04 1.67 1.64 1x8tA1 ARG 298 HG3 -0.01 -0.01 -0.37 -0.04 1.67 1.23 1x8tA1 ARG 298 HD2 -0.02 -0.13 -0.12 -0.04 3.22 2.91 1x8tA1 ARG 298 HD3 -0.03 0.02 -0.35 -0.04 3.22 2.82 1x8tA1 GLY 299 H -0.01 0.19 0.05 -0.55 8.43 8.11 1x8tA1 GLY 299 HA2 -0.00 0.05 0.79 -0.51 4.01 4.34 1x8tA1 GLY 299 HA3 -0.00 0.19 0.53 -0.51 4.01 4.21 1x8tA1 GLU 300 H -0.00 0.50 0.13 -0.55 8.60 8.69 1x8tA1 GLU 300 HA 0.01 0.18 0.66 -0.75 4.29 4.38 1x8tA1 GLU 300 HB2 0.01 -0.03 0.17 -0.04 2.09 2.20 1x8tA1 GLU 300 HB3 0.01 -0.00 -0.09 -0.04 1.99 1.86 1x8tA1 GLU 300 HG2 0.00 0.01 0.07 -0.04 2.34 2.38 1x8tA1 GLU 300 HG3 0.01 0.08 -0.19 -0.04 2.34 2.20 1x8tA1 LEU 301 H 0.02 0.21 0.18 -0.55 8.37 8.24 1x8tA1 LEU 301 HA 0.01 0.23 0.89 -0.75 4.35 4.73 1x8tA1 LEU 301 HB2 0.06 0.14 0.07 -0.04 1.64 1.86 1x8tA1 LEU 301 HB3 0.05 -0.09 -0.15 -0.04 1.64 1.41 1x8tA1 LEU 301 HG 0.01 0.16 -0.34 -0.04 1.64 1.43 1x8tA1 LEU 301 HD13 0.07 0.00 -0.24 -0.04 0.93 0.71 1x8tA1 LEU 301 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.75 1x8tA1 ASN 302 H 0.01 0.68 0.36 -0.55 8.53 9.03 1x8tA1 ASN 302 HA 0.02 0.04 1.07 -0.75 4.76 5.13 1x8tA1 ASN 302 HB2 0.00 0.07 0.15 -0.04 2.88 3.06 1x8tA1 ASN 302 HB3 0.01 0.01 0.11 -0.04 2.79 2.87 1x8tA1 ASN 302 HD21 0.01 -0.08 -0.06 -0.04 7.03 6.86 1x8tA1 ASN 302 HD22 0.00 0.10 -0.09 -0.04 7.74 7.71 1x8tA1 ALA 303 H 0.01 0.67 0.13 -0.55 8.40 8.67 1x8tA1 ALA 303 HA 0.02 -0.04 0.24 -0.75 4.34 3.80 1x8tA1 ALA 303 HB3 0.01 0.06 -0.53 -0.04 1.41 0.90 1x8tA1 ILE 304 H 0.01 0.10 0.19 -0.55 8.25 8.00 1x8tA1 ILE 304 HA 0.00 0.23 0.77 -0.75 4.18 4.43 1x8tA1 ILE 304 HB 0.00 -0.12 -0.02 -0.04 1.89 1.72 1x8tA1 ILE 304 HG12 -0.00 0.03 -0.10 -0.04 1.49 1.38 1x8tA1 ILE 304 HG13 0.01 0.00 0.02 -0.04 1.21 1.20 1x8tA1 ILE 304 HG23 -0.00 0.07 -0.22 -0.04 0.93 0.74 1x8tA1 ILE 304 HD13 0.02 -0.04 -0.26 -0.04 0.88 0.56 1x8tA1 ASP 305 H -0.00 0.26 0.07 -0.55 8.40 8.18 1x8tA1 ASP 305 HA -0.01 0.25 0.98 -0.75 4.63 5.10 1x8tA1 ASP 305 HB2 -0.01 0.10 -0.03 -0.04 2.71 2.72 1x8tA1 ASP 305 HB3 -0.01 -0.00 0.18 -0.04 2.70 2.83 1x8tA1 MET 306 H 0.00 0.57 0.27 -0.55 8.47 8.76 1x8tA1 MET 306 HA 0.01 0.20 0.97 -0.75 4.52 4.95 1x8tA1 MET 306 HB2 0.04 -0.02 -0.10 -0.04 2.15 2.03 1x8tA1 MET 306 HB3 0.07 0.06 -0.06 -0.04 2.03 2.06 1x8tA1 MET 306 HG2 0.02 0.06 -0.03 -0.04 2.63 2.63 1x8tA1 MET 306 HG3 0.01 -0.07 -0.43 -0.04 2.56 2.03 1x8tA1 MET 306 HE3 0.12 -0.01 -0.05 -0.04 2.10 2.11 1x8tA1 ASP 307 H 0.03 0.23 0.17 -0.55 8.40 8.28 1x8tA1 ASP 307 HA 0.01 0.05 0.53 -0.75 4.63 4.47 1x8tA1 ASP 307 HB2 0.01 0.07 0.10 -0.04 2.71 2.84 1x8tA1 ASP 307 HB3 0.04 0.04 0.20 -0.04 2.70 2.93 1x8tA1 MET 308 H 0.01 0.74 0.25 -0.55 8.47 8.91 1x8tA1 MET 308 HA 0.06 0.20 0.79 -0.75 4.52 4.82 1x8tA1 MET 308 HB2 -0.04 0.06 -0.06 -0.04 2.15 2.07 1x8tA1 MET 308 HB3 0.02 -0.07 0.02 -0.04 2.03 1.96 1x8tA1 MET 308 HG2 0.01 0.12 -0.15 -0.04 2.63 2.57 1x8tA1 MET 308 HG3 0.03 0.03 -0.06 -0.04 2.56 2.52 1x8tA1 MET 308 HE3 0.08 0.00 -0.07 -0.04 2.10 2.08 1x8tA1 ASN 309 H 0.12 0.16 -0.14 -0.55 8.53 8.12 1x8tA1 ASN 309 HA 0.07 0.10 0.42 -0.75 4.76 4.60 1x8tA1 ASN 309 HB2 0.07 0.12 0.25 -0.04 2.88 3.28 1x8tA1 ASN 309 HB3 0.10 0.02 0.08 -0.04 2.79 2.95 1x8tA1 ASN 309 HD21 0.08 -0.08 0.10 -0.04 7.03 7.09 1x8tA1 ASN 309 HD22 0.06 0.48 0.23 -0.04 7.74 8.47 1x8tA1 HIS 310 H 0.45 0.17 -0.38 -0.55 8.41 8.11 1x8tA1 HIS 310 HA 0.05 0.00 0.59 -0.75 4.63 4.52 1x8tA1 HIS 310 HB2 0.01 0.00 0.07 -0.04 3.26 3.30 1x8tA1 HIS 310 HB3 0.01 0.03 0.05 -0.04 3.20 3.25 1x8tA1 HIS 310 HD2 0.03 -0.00 -0.12 -0.04 6.97 6.83 1x8tA1 HIS 310 HE1 0.03 0.24 0.07 -0.04 7.75 8.05 1x8tA1 ILE 311 H -0.28 0.41 -0.39 -0.55 8.25 7.45 1x8tA1 ILE 311 HA -0.00 0.07 0.69 -0.75 4.18 4.18 1x8tA1 ILE 311 HB -0.01 -0.17 0.07 -0.04 1.89 1.74 1x8tA1 ILE 311 HG12 -1.00 -0.02 -0.13 -0.04 1.49 0.30 1x8tA1 ILE 311 HG13 -0.15 0.04 -0.02 -0.04 1.21 1.04 1x8tA1 ILE 311 HG23 -0.06 -0.03 -0.35 -0.04 0.93 0.45 1x8tA1 ILE 311 HD13 0.02 0.03 -0.18 -0.04 0.88 0.71 1x8tA1 PRO 312 HA 0.35 0.17 0.34 -0.51 4.44 4.79 1x8tA1 PRO 312 HB2 0.25 0.03 -0.06 -0.04 2.28 2.45 1x8tA1 PRO 312 HB3 0.21 0.08 0.08 -0.04 2.02 2.35 1x8tA1 PRO 312 HG2 0.18 -0.13 0.05 -0.04 2.03 2.08 1x8tA1 PRO 312 HG3 0.16 0.06 0.05 -0.04 2.03 2.26 1x8tA1 PRO 312 HD2 0.22 0.09 -0.16 -0.04 3.68 3.79 1x8tA1 PRO 312 HD3 0.15 0.43 -0.15 -0.04 3.65 4.03 1x8tA1 ASP 313 H 0.11 0.06 -0.20 -0.55 8.40 7.83 1x8tA1 ASP 313 HA -0.14 0.16 0.52 -0.75 4.63 4.42 1x8tA1 ASP 313 HB2 0.03 -0.09 0.10 -0.04 2.71 2.71 1x8tA1 ASP 313 HB3 -0.09 0.04 -0.02 -0.04 2.70 2.59 1x8tA1 ALA 314 H -0.03 0.03 -0.06 -0.55 8.40 7.79 1x8tA1 ALA 314 HA -0.39 0.09 0.44 -0.75 4.34 3.73 1x8tA1 ALA 314 HB3 -0.17 0.02 0.09 -0.04 1.41 1.31 1x8tA1 ALA 315 H 0.12 0.35 -0.57 -0.55 8.40 7.75 1x8tA1 ALA 315 HA 0.22 0.05 0.33 -0.75 4.34 4.18 1x8tA1 ALA 315 HB3 0.33 0.06 -0.01 -0.04 1.41 1.75 1x8tA1 MET 316 H 0.03 0.39 -0.30 -0.55 8.47 8.04 1x8tA1 MET 316 HA 0.06 0.05 0.33 -0.75 4.52 4.22 1x8tA1 MET 316 HB2 -0.24 0.07 0.05 -0.04 2.15 1.98 1x8tA1 MET 316 HB3 -0.33 0.00 -0.04 -0.04 2.03 1.62 1x8tA1 MET 316 HG2 -1.91 -0.01 0.01 -0.04 2.63 0.68 1x8tA1 MET 316 HG3 -0.73 0.13 0.16 -0.04 2.56 2.08 1x8tA1 MET 316 HE3 -0.42 0.02 -0.14 -0.04 2.10 1.52 1x8tA1 THR 317 H -0.10 0.22 -0.36 -0.55 8.28 7.49 1x8tA1 THR 317 HA -0.03 0.06 0.39 -0.75 4.39 4.05 1x8tA1 THR 317 HB -0.26 0.16 0.04 -0.04 4.32 4.22 1x8tA1 THR 317 HG23 -0.13 0.02 -0.24 -0.04 1.22 0.84 1x8tA1 ILE 318 H 0.22 0.23 -0.26 -0.55 8.25 7.89 1x8tA1 ILE 318 HA 0.16 0.07 0.33 -0.75 4.18 3.99 1x8tA1 ILE 318 HB 0.17 0.12 0.08 -0.04 1.89 2.22 1x8tA1 ILE 318 HG12 0.44 0.01 -0.01 -0.04 1.49 1.88 1x8tA1 ILE 318 HG13 0.09 -0.06 -0.06 -0.04 1.21 1.15 1x8tA1 ILE 318 HG23 0.06 0.01 -0.17 -0.04 0.93 0.78 1x8tA1 ILE 318 HD13 -0.17 0.02 -0.13 -0.04 0.88 0.56 1x8tA1 ALA 319 H 0.17 0.31 -0.35 -0.55 8.40 7.98 1x8tA1 ALA 319 HA 0.10 0.03 0.27 -0.75 4.34 3.98 1x8tA1 ALA 319 HB3 0.23 0.03 0.02 -0.04 1.41 1.64 1x8tA1 THR 320 H -0.04 0.28 -0.22 -0.55 8.28 7.75 1x8tA1 THR 320 HA -0.15 0.15 0.64 -0.75 4.39 4.27 1x8tA1 THR 320 HB -0.17 0.05 -0.11 -0.04 4.32 4.06 1x8tA1 THR 320 HG23 -0.94 -0.03 -0.22 -0.04 1.22 -0.01 1x8tA1 ALA 321 H 0.07 0.42 -0.14 -0.55 8.40 8.21 1x8tA1 ALA 321 HA 0.27 0.11 0.38 -0.75 4.34 4.35 1x8tA1 ALA 321 HB3 0.11 -0.01 0.01 -0.04 1.41 1.48 1x8tA1 ALA 322 H 0.06 0.41 -0.49 -0.55 8.40 7.83 1x8tA1 ALA 322 HA 0.05 -0.01 0.27 -0.75 4.34 3.90 1x8tA1 ALA 322 HB3 0.03 0.05 0.02 -0.04 1.41 1.47 1x8tA1 LEU 323 H -0.05 0.32 -0.63 -0.55 8.37 7.47 1x8tA1 LEU 323 HA -0.15 -0.03 0.36 -0.75 4.35 3.78 1x8tA1 LEU 323 HB2 -0.55 0.19 0.02 -0.04 1.64 1.25 1x8tA1 LEU 323 HB3 -0.53 -0.02 -0.01 -0.04 1.64 1.04 1x8tA1 LEU 323 HG -0.13 -0.03 0.08 -0.04 1.64 1.52 1x8tA1 LEU 323 HD13 -0.16 -0.01 -0.01 -0.04 0.93 0.71 1x8tA1 LEU 323 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.70 1x8tA1 PHE 324 H 0.11 0.44 -0.44 -0.55 8.34 7.89 1x8tA1 PHE 324 HA 0.01 0.19 0.82 -0.75 4.62 4.88 1x8tA1 PHE 324 HB2 0.00 0.03 0.04 -0.04 3.15 3.18 1x8tA1 PHE 324 HB3 0.01 0.00 0.16 -0.04 3.06 3.19 1x8tA1 PHE 324 HD2 0.00 0.00 0.02 -0.04 7.28 7.27 1x8tA1 PHE 324 HE2 -0.00 -0.09 -0.22 -0.04 7.38 7.02 1x8tA1 PHE 324 HZ 0.01 0.01 -0.13 -0.04 7.32 7.17 1x8tA1 ALA 325 H 0.06 0.30 -0.31 -0.55 8.40 7.90 1x8tA1 ALA 325 HA 0.07 0.23 0.70 -0.75 4.34 4.58 1x8tA1 ALA 325 HB3 0.04 -0.05 -0.32 -0.04 1.41 1.04 1x8tA1 LYS 326 H 0.03 0.56 0.37 -0.55 8.42 8.83 1x8tA1 LYS 326 HA 0.02 0.13 0.73 -0.75 4.32 4.45 1x8tA1 LYS 326 HB2 0.02 0.07 0.20 -0.04 1.87 2.13 1x8tA1 LYS 326 HB3 0.02 -0.05 0.33 -0.04 1.79 2.04 1x8tA1 LYS 326 HG2 0.01 -0.07 -0.15 -0.04 1.46 1.21 1x8tA1 LYS 326 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 1x8tA1 LYS 326 HD2 0.01 0.04 0.06 -0.04 1.69 1.76 1x8tA1 LYS 326 HD3 0.01 -0.02 0.05 -0.04 1.68 1.67 1x8tA1 LYS 326 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 1x8tA1 LYS 326 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1x8tA1 GLY 327 H 0.01 0.21 0.22 -0.55 8.43 8.33 1x8tA1 GLY 327 HA2 0.01 -0.04 0.37 -0.51 4.01 3.83 1x8tA1 GLY 327 HA3 0.01 0.13 0.79 -0.51 4.01 4.43 1x8tA1 THR 328 H 0.01 0.06 0.14 -0.55 8.28 7.94 1x8tA1 THR 328 HA 0.01 0.42 0.91 -0.75 4.39 4.97 1x8tA1 THR 328 HB 0.01 -0.08 0.09 -0.04 4.32 4.30 1x8tA1 THR 328 HG23 0.02 -0.01 -0.37 -0.04 1.22 0.81 1x8tA1 THR 329 H 0.01 0.63 0.37 -0.55 8.28 8.74 1x8tA1 THR 329 HA 0.01 0.27 0.87 -0.75 4.39 4.79 1x8tA1 THR 329 HB 0.03 0.01 0.17 -0.04 4.32 4.49 1x8tA1 THR 329 HG23 0.03 -0.02 -0.16 -0.04 1.22 1.03 1x8tA1 THR 330 H 0.01 0.68 0.49 -0.55 8.28 8.90 1x8tA1 THR 330 HA 0.03 0.32 1.20 -0.75 4.39 5.19 1x8tA1 THR 330 HB -0.02 -0.06 0.17 -0.04 4.32 4.37 1x8tA1 THR 330 HG23 -0.04 -0.04 -0.22 -0.04 1.22 0.87 1x8tA1 LEU 331 H 0.00 0.68 0.33 -0.55 8.37 8.83 1x8tA1 LEU 331 HA -0.02 0.23 0.95 -0.75 4.35 4.75 1x8tA1 LEU 331 HB2 -0.19 -0.08 0.12 -0.04 1.64 1.45 1x8tA1 LEU 331 HB3 -0.10 -0.05 0.01 -0.04 1.64 1.45 1x8tA1 LEU 331 HG 0.02 0.07 -0.20 -0.04 1.64 1.49 1x8tA1 LEU 331 HD13 0.13 -0.02 -0.14 -0.04 0.93 0.87 1x8tA1 LEU 331 HD23 0.04 0.05 -0.24 -0.04 0.89 0.69 1x8tA1 ARG 332 H -0.03 0.75 0.35 -0.55 8.46 8.97 1x8tA1 ARG 332 HA 0.01 0.16 1.05 -0.75 4.34 4.80 1x8tA1 ARG 332 HB2 -0.03 0.00 -0.11 -0.04 1.90 1.72 1x8tA1 ARG 332 HB3 -0.02 0.00 0.03 -0.04 1.80 1.76 1x8tA1 ARG 332 HG2 -0.15 -0.02 -0.12 -0.04 1.67 1.33 1x8tA1 ARG 332 HG3 -0.07 0.00 -0.38 -0.04 1.67 1.18 1x8tA1 ARG 332 HD2 -0.08 0.00 -0.10 -0.04 3.22 2.99 1x8tA1 ARG 332 HD3 -0.15 0.00 -0.13 -0.04 3.22 2.90 1x8tA1 ASN 333 H 0.03 0.24 0.23 -0.55 8.53 8.48 1x8tA1 ASN 333 HA 0.03 0.04 0.43 -0.75 4.76 4.51 1x8tA1 ASN 333 HB2 0.02 0.04 -0.08 -0.04 2.88 2.82 1x8tA1 ASN 333 HB3 0.02 -0.04 0.15 -0.04 2.79 2.88 1x8tA1 ASN 333 HD21 0.04 0.05 0.06 -0.04 7.03 7.14 1x8tA1 ASN 333 HD22 0.04 -0.04 0.07 -0.04 7.74 7.77 1x8tA1 ILE 334 H -0.14 0.64 -0.07 -0.55 8.25 8.13 1x8tA1 ILE 334 HA -0.13 0.16 0.81 -0.75 4.18 4.27 1x8tA1 ILE 334 HB -1.60 -0.06 0.05 -0.04 1.89 0.23 1x8tA1 ILE 334 HG12 -0.41 0.01 -0.39 -0.04 1.49 0.65 1x8tA1 ILE 334 HG13 -0.67 -0.02 -0.40 -0.04 1.21 0.08 1x8tA1 ILE 334 HG23 -0.28 0.04 -0.33 -0.04 0.93 0.31 1x8tA1 ILE 334 HD13 -1.55 0.01 -0.19 -0.04 0.88 -0.90 1x8tA1 TYR 335 H 0.07 0.17 -0.11 -0.55 8.29 7.87 1x8tA1 TYR 335 HA -0.14 0.17 0.48 -0.75 4.56 4.31 1x8tA1 TYR 335 HB2 -0.06 0.00 0.15 -0.04 3.06 3.11 1x8tA1 TYR 335 HB3 -0.00 0.01 0.13 -0.04 2.98 3.08 1x8tA1 TYR 335 HD2 -0.26 0.08 -0.03 -0.04 7.15 6.89 1x8tA1 TYR 335 HE2 -0.10 0.04 -0.01 -0.04 6.85 6.74 1x8tA1 ASN 336 H 0.09 0.13 -0.17 -0.55 8.53 8.04 1x8tA1 ASN 336 HA -0.16 0.11 0.35 -0.75 4.76 4.30 1x8tA1 ASN 336 HB2 0.04 0.07 0.20 -0.04 2.88 3.14 1x8tA1 ASN 336 HB3 0.12 0.08 0.16 -0.04 2.79 3.11 1x8tA1 ASN 336 HD21 0.04 -0.12 -0.02 -0.04 7.03 6.89 1x8tA1 ASN 336 HD22 0.03 0.33 0.06 -0.04 7.74 8.12 1x8tA1 TRP 337 H 0.12 0.50 -0.82 -0.55 7.97 7.22 1x8tA1 TRP 337 HA -0.09 0.00 0.45 -0.75 4.62 4.24 1x8tA1 TRP 337 HB2 -0.12 0.31 0.10 -0.04 3.23 3.48 1x8tA1 TRP 337 HB3 -0.10 -0.24 -0.08 -0.04 3.23 2.77 1x8tA1 TRP 337 HD1 -0.04 -0.13 -0.11 -0.04 7.22 6.89 1x8tA1 TRP 337 HE1 -0.02 0.19 0.10 -0.04 10.20 10.43 1x8tA1 TRP 337 HE3 -0.06 -0.08 -0.53 -0.04 7.59 6.88 1x8tA1 TRP 337 HZ2 -0.01 -0.10 -0.38 -0.04 7.44 6.91 1x8tA1 TRP 337 HZ3 -0.02 0.08 -0.12 -0.04 7.13 7.03 1x8tA1 TRP 337 HH2 -0.01 0.08 -0.15 -0.04 7.19 7.07 1x8tA1 ARG 338 H -0.20 0.78 0.08 -0.55 8.46 8.56 1x8tA1 ARG 338 HA -0.04 -0.19 0.57 -0.75 4.34 3.91 1x8tA1 ARG 338 HB2 -0.71 0.11 0.16 -0.04 1.90 1.42 1x8tA1 ARG 338 HB3 -0.18 0.03 0.11 -0.04 1.80 1.72 1x8tA1 ARG 338 HG2 -0.09 -0.23 0.09 -0.04 1.67 1.40 1x8tA1 ARG 338 HG3 -0.35 0.10 0.21 -0.04 1.67 1.59 1x8tA1 ARG 338 HD2 -0.29 0.01 0.11 -0.04 3.22 3.01 1x8tA1 ARG 338 HD3 -0.05 -0.03 0.08 -0.04 3.22 3.18 1x8tA1 VAL 339 H -0.08 0.20 -0.34 -0.55 8.24 7.46 1x8tA1 VAL 339 HA 0.01 0.32 0.97 -0.75 4.13 4.67 1x8tA1 VAL 339 HB 0.05 0.06 0.24 -0.04 2.12 2.42 1x8tA1 VAL 339 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.87 1x8tA1 VAL 339 HG23 0.01 -0.05 0.01 -0.04 0.95 0.88 1x8tA1 LYS 340 H -0.02 0.24 -0.27 -0.55 8.42 7.82 1x8tA1 LYS 340 HA -0.02 0.19 0.83 -0.75 4.32 4.57 1x8tA1 LYS 340 HB2 -0.07 0.12 0.22 -0.04 1.87 2.10 1x8tA1 LYS 340 HB3 -0.05 -0.31 0.27 -0.04 1.79 1.66 1x8tA1 LYS 340 HG2 -0.05 -0.05 0.02 -0.04 1.46 1.34 1x8tA1 LYS 340 HG3 -0.03 0.10 -0.16 -0.04 1.46 1.33 1x8tA1 LYS 340 HD2 -0.01 0.06 -0.02 -0.04 1.69 1.68 1x8tA1 LYS 340 HD3 -0.08 -0.12 0.01 -0.04 1.68 1.45 1x8tA1 LYS 340 HE2 -0.09 -0.05 -0.01 -0.04 2.99 2.79 1x8tA1 LYS 340 HE3 -0.02 0.11 -0.04 -0.04 2.99 3.00 1x8tA1 GLU 341 H -0.01 -0.01 0.16 -0.55 8.60 8.19 1x8tA1 GLU 341 HA 0.01 0.08 0.34 -0.75 4.29 3.96 1x8tA1 GLU 341 HB2 0.03 -0.12 0.12 -0.04 2.09 2.08 1x8tA1 GLU 341 HB3 0.05 0.17 0.08 -0.04 1.99 2.24 1x8tA1 GLU 341 HG2 0.06 -0.07 0.16 -0.04 2.34 2.45 1x8tA1 GLU 341 HG3 0.12 -0.17 0.16 -0.04 2.34 2.40 1x8tA1 THR 342 H -0.03 0.15 -0.43 -0.55 8.28 7.43 1x8tA1 THR 342 HA 0.03 0.19 0.39 -0.75 4.39 4.25 1x8tA1 THR 342 HB 0.09 0.29 -0.12 -0.04 4.32 4.53 1x8tA1 THR 342 HG23 -0.14 -0.06 -0.45 -0.04 1.22 0.53 1x8tA1 ASP 343 H 0.03 0.19 0.08 -0.55 8.40 8.15 1x8tA1 ASP 343 HA -0.01 0.24 0.79 -0.75 4.63 4.90 1x8tA1 ASP 343 HB2 -0.00 0.21 0.22 -0.04 2.71 3.10 1x8tA1 ASP 343 HB3 0.07 -0.04 0.26 -0.04 2.70 2.95 1x8tA1 ARG 344 H -0.02 0.82 0.12 -0.55 8.46 8.83 1x8tA1 ARG 344 HA -0.17 0.03 0.32 -0.75 4.34 3.77 1x8tA1 ARG 344 HB2 -0.19 0.01 0.11 -0.04 1.90 1.79 1x8tA1 ARG 344 HB3 -0.64 -0.00 0.00 -0.04 1.80 1.13 1x8tA1 ARG 344 HG2 -0.29 -0.05 -0.07 -0.04 1.67 1.23 1x8tA1 ARG 344 HG3 -0.17 0.19 -0.03 -0.04 1.67 1.61 1x8tA1 ARG 344 HD2 -0.33 0.07 0.11 -0.04 3.22 3.03 1x8tA1 ARG 344 HD3 -0.71 0.01 0.01 -0.04 3.22 2.49 1x8tA1 LEU 345 H 0.18 0.10 -0.35 -0.55 8.37 7.75 1x8tA1 LEU 345 HA 0.38 0.12 0.44 -0.75 4.35 4.53 1x8tA1 LEU 345 HB2 0.06 -0.06 0.03 -0.04 1.64 1.63 1x8tA1 LEU 345 HB3 0.03 0.15 -0.11 -0.04 1.64 1.67 1x8tA1 LEU 345 HG 0.13 -0.10 -0.11 -0.04 1.64 1.51 1x8tA1 LEU 345 HD13 -0.18 0.02 -0.16 -0.04 0.93 0.57 1x8tA1 LEU 345 HD23 -0.18 0.03 -0.20 -0.04 0.89 0.49 1x8tA1 PHE 346 H 0.17 0.05 -0.21 -0.55 8.34 7.80 1x8tA1 PHE 346 HA -0.01 0.11 0.39 -0.75 4.62 4.36 1x8tA1 PHE 346 HB2 -0.01 0.01 0.10 -0.04 3.15 3.20 1x8tA1 PHE 346 HB3 -0.06 0.06 0.14 -0.04 3.06 3.17 1x8tA1 PHE 346 HD2 0.00 -0.01 -0.03 -0.04 7.28 7.20 1x8tA1 PHE 346 HE2 0.12 0.01 -0.03 -0.04 7.38 7.44 1x8tA1 PHE 346 HZ 0.06 0.03 -0.02 -0.04 7.32 7.35 1x8tA1 ALA 347 H -0.09 0.56 -0.11 -0.55 8.40 8.21 1x8tA1 ALA 347 HA -0.72 0.05 0.31 -0.75 4.34 3.23 1x8tA1 ALA 347 HB3 -0.88 -0.02 -0.05 -0.04 1.41 0.42 1x8tA1 MET 348 H -0.08 0.56 -0.19 -0.55 8.47 8.22 1x8tA1 MET 348 HA 0.13 0.01 0.35 -0.75 4.52 4.26 1x8tA1 MET 348 HB2 0.05 -0.05 0.10 -0.04 2.15 2.21 1x8tA1 MET 348 HB3 0.25 0.05 0.10 -0.04 2.03 2.40 1x8tA1 MET 348 HG2 0.36 -0.05 -0.09 -0.04 2.63 2.81 1x8tA1 MET 348 HG3 0.19 0.05 -0.28 -0.04 2.56 2.48 1x8tA1 MET 348 HE3 -0.10 0.01 -0.03 -0.04 2.10 1.95 1x8tA1 ALA 349 H -0.02 0.48 -0.28 -0.55 8.40 8.04 1x8tA1 ALA 349 HA 0.02 0.03 0.31 -0.75 4.34 3.94 1x8tA1 ALA 349 HB3 -0.04 0.01 0.03 -0.04 1.41 1.37 1x8tA1 THR 350 H -0.31 0.55 -0.14 -0.55 8.28 7.83 1x8tA1 THR 350 HA -0.17 0.04 0.39 -0.75 4.39 3.90 1x8tA1 THR 350 HB -0.28 0.03 0.15 -0.04 4.32 4.18 1x8tA1 THR 350 HG23 -0.11 -0.02 -0.07 -0.04 1.22 0.97 1x8tA1 GLU 351 H -0.17 0.61 -0.04 -0.55 8.60 8.45 1x8tA1 GLU 351 HA -0.18 0.04 0.49 -0.75 4.29 3.88 1x8tA1 GLU 351 HB2 -0.78 0.04 0.06 -0.04 2.09 1.37 1x8tA1 GLU 351 HB3 -1.02 -0.03 0.04 -0.04 1.99 0.93 1x8tA1 GLU 351 HG2 -0.14 0.16 0.09 -0.04 2.34 2.41 1x8tA1 GLU 351 HG3 -0.35 0.12 0.05 -0.04 2.34 2.12 1x8tA1 LEU 352 H 0.12 0.61 -0.17 -0.55 8.37 8.38 1x8tA1 LEU 352 HA 0.29 0.03 0.37 -0.75 4.35 4.29 1x8tA1 LEU 352 HB2 0.09 0.07 0.08 -0.04 1.64 1.84 1x8tA1 LEU 352 HB3 0.07 -0.02 -0.11 -0.04 1.64 1.53 1x8tA1 LEU 352 HG 0.33 0.01 -0.02 -0.04 1.64 1.92 1x8tA1 LEU 352 HD13 0.09 -0.05 -0.22 -0.04 0.93 0.71 1x8tA1 LEU 352 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.67 1x8tA1 ARG 353 H 0.00 0.49 -0.22 -0.55 8.46 8.19 1x8tA1 ARG 353 HA 0.01 0.31 0.43 -0.75 4.34 4.34 1x8tA1 ARG 353 HB2 -0.03 0.09 0.14 -0.04 1.90 2.06 1x8tA1 ARG 353 HB3 -0.01 -0.06 0.07 -0.04 1.80 1.76 1x8tA1 ARG 353 HG2 0.00 0.00 0.07 -0.04 1.67 1.70 1x8tA1 ARG 353 HG3 -0.01 0.32 0.12 -0.04 1.67 2.05 1x8tA1 ARG 353 HD2 -0.03 -0.04 0.00 -0.04 3.22 3.11 1x8tA1 ARG 353 HD3 -0.00 -0.03 0.06 -0.04 3.22 3.21 1x8tA1 LYS 354 H -0.03 0.26 -0.39 -0.55 8.42 7.70 1x8tA1 LYS 354 HA -0.02 0.02 0.43 -0.75 4.32 4.00 1x8tA1 LYS 354 HB2 -0.08 0.14 0.16 -0.04 1.87 2.05 1x8tA1 LYS 354 HB3 -0.07 -0.07 0.03 -0.04 1.79 1.63 1x8tA1 LYS 354 HG2 -0.04 -0.05 0.06 -0.04 1.46 1.39 1x8tA1 LYS 354 HG3 -0.05 0.14 0.08 -0.04 1.46 1.58 1x8tA1 LYS 354 HD2 -0.07 -0.08 -0.02 -0.04 1.69 1.49 1x8tA1 LYS 354 HD3 -0.11 -0.06 -0.05 -0.04 1.68 1.42 1x8tA1 LYS 354 HE2 -0.12 0.01 -0.02 -0.04 2.99 2.82 1x8tA1 LYS 354 HE3 -0.07 -0.03 0.05 -0.04 2.99 2.89 1x8tA1 VAL 355 H 0.02 0.33 -0.27 -0.55 8.24 7.77 1x8tA1 VAL 355 HA -0.01 0.27 0.70 -0.75 4.13 4.33 1x8tA1 VAL 355 HB 0.00 -0.03 0.23 -0.04 2.12 2.29 1x8tA1 VAL 355 HG13 0.03 0.00 -0.03 -0.04 0.97 0.93 1x8tA1 VAL 355 HG23 0.07 0.00 0.05 -0.04 0.95 1.02 1x8tA1 GLY 356 H 0.00 0.38 -0.52 -0.55 8.43 7.75 1x8tA1 GLY 356 HA2 0.00 -0.02 0.29 -0.51 4.01 3.77 1x8tA1 GLY 356 HA3 -0.01 0.18 0.90 -0.51 4.01 4.58 1x8tA1 ALA 357 H -0.00 0.31 -0.02 -0.55 8.40 8.14 1x8tA1 ALA 357 HA -0.01 0.19 0.55 -0.75 4.34 4.31 1x8tA1 ALA 357 HB3 -0.01 -0.03 -0.19 -0.04 1.41 1.15 1x8tA1 GLU 358 H -0.00 0.73 0.29 -0.55 8.60 9.08 1x8tA1 GLU 358 HA 0.01 0.08 0.73 -0.75 4.29 4.36 1x8tA1 GLU 358 HB2 0.01 0.07 0.10 -0.04 2.09 2.23 1x8tA1 GLU 358 HB3 0.01 -0.04 0.20 -0.04 1.99 2.11 1x8tA1 GLU 358 HG2 0.02 -0.04 -0.16 -0.04 2.34 2.11 1x8tA1 GLU 358 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1x8tA1 VAL 359 H 0.01 0.23 0.12 -0.55 8.24 8.05 1x8tA1 VAL 359 HA 0.02 0.35 1.15 -0.75 4.13 4.90 1x8tA1 VAL 359 HB 0.01 0.00 0.02 -0.04 2.12 2.11 1x8tA1 VAL 359 HG13 0.02 -0.03 -0.26 -0.04 0.97 0.66 1x8tA1 VAL 359 HG23 0.02 0.02 -0.40 -0.04 0.95 0.55 1x8tA1 GLU 360 H 0.04 0.61 0.30 -0.55 8.60 9.00 1x8tA1 GLU 360 HA 0.02 0.20 0.94 -0.75 4.29 4.69 1x8tA1 GLU 360 HB2 0.06 0.06 0.01 -0.04 2.09 2.19 1x8tA1 GLU 360 HB3 0.10 -0.09 0.17 -0.04 1.99 2.14 1x8tA1 GLU 360 HG2 0.00 -0.05 -0.53 -0.04 2.34 1.72 1x8tA1 GLU 360 HG3 0.05 0.06 -0.07 -0.04 2.34 2.34 1x8tA1 GLU 361 H -0.01 0.24 0.04 -0.55 8.60 8.33 1x8tA1 GLU 361 HA -0.09 0.11 0.81 -0.75 4.29 4.37 1x8tA1 GLU 361 HB2 -0.01 0.02 0.03 -0.04 2.09 2.10 1x8tA1 GLU 361 HB3 0.01 -0.01 0.17 -0.04 1.99 2.12 1x8tA1 GLU 361 HG2 -0.04 0.16 -0.29 -0.04 2.34 2.12 1x8tA1 GLU 361 HG3 0.00 -0.01 -0.17 -0.04 2.34 2.13 1x8tA1 GLY 362 H -0.48 0.39 0.16 -0.55 8.43 7.94 1x8tA1 GLY 362 HA2 -0.44 0.12 0.52 -0.51 4.01 3.70 1x8tA1 GLY 362 HA3 -2.07 -0.08 0.25 -0.51 4.01 1.60 1x8tA1 HIS 363 H -0.06 0.14 0.14 -0.55 8.41 8.08 1x8tA1 HIS 363 HA -0.01 0.15 0.37 -0.75 4.63 4.38 1x8tA1 HIS 363 HB2 0.02 0.07 0.13 -0.04 3.26 3.45 1x8tA1 HIS 363 HB3 0.05 -0.07 0.12 -0.04 3.20 3.25 1x8tA1 HIS 363 HD2 0.02 -0.05 -0.10 -0.04 6.97 6.79 1x8tA1 HIS 363 HE1 0.20 0.03 0.02 -0.04 7.75 7.95 1x8tA1 ASP 364 H 0.01 0.04 -0.19 -0.55 8.40 7.71 1x8tA1 ASP 364 HA -0.10 0.26 0.68 -0.75 4.63 4.71 1x8tA1 ASP 364 HB2 0.10 -0.26 0.21 -0.04 2.71 2.72 1x8tA1 ASP 364 HB3 0.13 0.13 -0.08 -0.04 2.70 2.84 1x8tA1 TYR 365 H -0.35 0.41 -0.18 -0.55 8.29 7.61 1x8tA1 TYR 365 HA -0.23 0.19 0.61 -0.75 4.56 4.37 1x8tA1 TYR 365 HB2 -0.09 0.19 0.09 -0.04 3.06 3.21 1x8tA1 TYR 365 HB3 -0.07 -0.15 -0.05 -0.04 2.98 2.67 1x8tA1 TYR 365 HD2 -0.01 -0.01 -0.29 -0.04 7.15 6.80 1x8tA1 TYR 365 HE2 0.02 0.06 -0.08 -0.04 6.85 6.80 1x8tA1 ILE 366 H 0.05 0.57 0.32 -0.55 8.25 8.64 1x8tA1 ILE 366 HA -0.05 0.24 0.93 -0.75 4.18 4.54 1x8tA1 ILE 366 HB -0.12 -0.04 -0.17 -0.04 1.89 1.52 1x8tA1 ILE 366 HG12 0.04 0.07 -0.24 -0.04 1.49 1.32 1x8tA1 ILE 366 HG13 0.00 0.09 0.03 -0.04 1.21 1.29 1x8tA1 ILE 366 HG23 -0.07 0.00 -0.05 -0.04 0.93 0.78 1x8tA1 ILE 366 HD13 0.13 -0.00 -0.15 -0.04 0.88 0.82 1x8tA1 ARG 367 H 0.07 0.53 0.33 -0.55 8.46 8.83 1x8tA1 ARG 367 HA 0.06 0.34 1.10 -0.75 4.34 5.09 1x8tA1 ARG 367 HB2 0.10 0.00 0.16 -0.04 1.90 2.12 1x8tA1 ARG 367 HB3 0.06 0.00 -0.02 -0.04 1.80 1.79 1x8tA1 ARG 367 HG2 0.11 0.01 -0.15 -0.04 1.67 1.60 1x8tA1 ARG 367 HG3 0.36 -0.10 -0.16 -0.04 1.67 1.73 1x8tA1 ARG 367 HD2 0.00 -0.06 -0.10 -0.04 3.22 3.03 1x8tA1 ARG 367 HD3 0.11 0.00 -0.06 -0.04 3.22 3.23 1x8tA1 ILE 368 H 0.03 0.91 0.33 -0.55 8.25 8.97 1x8tA1 ILE 368 HA 0.02 0.19 1.05 -0.75 4.18 4.69 1x8tA1 ILE 368 HB 0.02 -0.03 0.14 -0.04 1.89 1.98 1x8tA1 ILE 368 HG12 0.05 0.01 -0.21 -0.04 1.49 1.30 1x8tA1 ILE 368 HG13 0.04 -0.21 -0.50 -0.04 1.21 0.50 1x8tA1 ILE 368 HG23 0.00 0.05 -0.28 -0.04 0.93 0.66 1x8tA1 ILE 368 HD13 0.07 0.05 -0.07 -0.04 0.88 0.89 1x8tA1 THR 369 H 0.01 0.84 0.28 -0.55 8.28 8.87 1x8tA1 THR 369 HA 0.00 0.18 0.88 -0.75 4.39 4.70 1x8tA1 THR 369 HB 0.01 -0.05 0.23 -0.04 4.32 4.47 1x8tA1 THR 369 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 1x8tA1 PRO 370 HA -0.05 -0.01 0.46 -0.51 4.44 4.32 1x8tA1 PRO 370 HB2 -0.07 0.26 0.07 -0.04 2.28 2.50 1x8tA1 PRO 370 HB3 -0.07 -0.04 0.18 -0.04 2.02 2.05 1x8tA1 PRO 370 HG2 -0.01 -0.15 0.10 -0.04 2.03 1.92 1x8tA1 PRO 370 HG3 -0.01 0.42 0.16 -0.04 2.03 2.56 1x8tA1 PRO 370 HD2 -0.00 -0.09 0.18 -0.04 3.68 3.73 1x8tA1 PRO 370 HD3 -0.01 0.18 0.14 -0.04 3.65 3.92 1x8tA1 PRO 371 HA -0.01 0.02 0.55 -0.51 4.44 4.49 1x8tA1 PRO 371 HB2 -0.02 -0.04 0.09 -0.04 2.28 2.27 1x8tA1 PRO 371 HB3 -0.02 0.36 0.02 -0.04 2.02 2.35 1x8tA1 PRO 371 HG2 -0.06 -0.05 -0.45 -0.04 2.03 1.44 1x8tA1 PRO 371 HG3 -0.05 0.10 -0.14 -0.04 2.03 1.90 1x8tA1 PRO 371 HD2 -0.10 0.17 0.12 -0.04 3.68 3.82 1x8tA1 PRO 371 HD3 -0.05 0.01 -0.12 -0.04 3.65 3.45 1x8tA1 GLU 372 H -0.01 0.07 0.16 -0.55 8.60 8.28 1x8tA1 GLU 372 HA -0.00 0.10 0.45 -0.75 4.29 4.09 1x8tA1 GLU 372 HB2 0.00 -0.04 0.15 -0.04 2.09 2.17 1x8tA1 GLU 372 HB3 0.01 -0.00 0.05 -0.04 1.99 2.00 1x8tA1 GLU 372 HG2 0.00 -0.01 0.09 -0.04 2.34 2.38 1x8tA1 GLU 372 HG3 0.01 -0.05 0.06 -0.04 2.34 2.32 1x8tA1 LYS 373 H -0.01 0.13 -0.08 -0.55 8.42 7.91 1x8tA1 LYS 373 HA -0.00 0.17 0.66 -0.75 4.32 4.40 1x8tA1 LYS 373 HB2 0.02 0.03 0.08 -0.04 1.87 1.96 1x8tA1 LYS 373 HB3 0.02 0.01 -0.13 -0.04 1.79 1.64 1x8tA1 LYS 373 HG2 0.01 -0.14 -0.00 -0.04 1.46 1.29 1x8tA1 LYS 373 HG3 0.01 0.11 -0.17 -0.04 1.46 1.38 1x8tA1 LYS 373 HD2 0.02 0.05 -0.03 -0.04 1.69 1.69 1x8tA1 LYS 373 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.59 1x8tA1 LYS 373 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1x8tA1 LYS 373 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1x8tA1 LEU 374 H -0.01 0.07 0.14 -0.55 8.37 8.02 1x8tA1 LEU 374 HA -0.03 0.29 0.64 -0.75 4.35 4.49 1x8tA1 LEU 374 HB2 0.01 -0.12 0.09 -0.04 1.64 1.57 1x8tA1 LEU 374 HB3 -0.02 0.08 0.15 -0.04 1.64 1.81 1x8tA1 LEU 374 HG -0.17 -0.02 0.03 -0.04 1.64 1.44 1x8tA1 LEU 374 HD13 -0.32 -0.01 -0.02 -0.04 0.93 0.54 1x8tA1 LEU 374 HD23 -0.17 0.00 -0.01 -0.04 0.89 0.67 1x8tA1 ASN 375 H 0.01 0.50 0.30 -0.55 8.53 8.80 1x8tA1 ASN 375 HA 0.07 0.11 0.87 -0.75 4.76 5.05 1x8tA1 ASN 375 HB2 0.07 -0.10 0.14 -0.04 2.88 2.95 1x8tA1 ASN 375 HB3 0.04 0.00 -0.05 -0.04 2.79 2.74 1x8tA1 ASN 375 HD21 0.01 0.46 0.12 -0.04 7.03 7.58 1x8tA1 ASN 375 HD22 0.06 0.29 -0.19 -0.04 7.74 7.86 1x8tA1 PHE 376 H 0.21 0.04 0.14 -0.55 8.34 8.17 1x8tA1 PHE 376 HA 0.03 0.24 0.50 -0.75 4.62 4.63 1x8tA1 PHE 376 HB2 0.01 0.05 0.09 -0.04 3.15 3.26 1x8tA1 PHE 376 HB3 0.01 -0.06 0.09 -0.04 3.06 3.05 1x8tA1 PHE 376 HD2 0.01 0.09 -0.30 -0.04 7.28 7.04 1x8tA1 PHE 376 HE2 -0.00 -0.05 -0.21 -0.04 7.38 7.08 1x8tA1 PHE 376 HZ -0.01 -0.06 -0.16 -0.04 7.32 7.05 1x8tA1 ALA 377 H -1.13 0.28 0.26 -0.55 8.40 7.27 1x8tA1 ALA 377 HA -0.32 0.06 0.46 -0.75 4.34 3.78 1x8tA1 ALA 377 HB3 -0.17 0.09 -0.19 -0.04 1.41 1.09 1x8tA1 GLU 378 H -0.20 0.22 0.08 -0.55 8.60 8.15 1x8tA1 GLU 378 HA -0.21 0.11 0.79 -0.75 4.29 4.24 1x8tA1 GLU 378 HB2 0.09 0.01 0.05 -0.04 2.09 2.20 1x8tA1 GLU 378 HB3 -0.03 -0.01 0.17 -0.04 1.99 2.08 1x8tA1 GLU 378 HG2 -0.05 -0.02 -0.26 -0.04 2.34 1.97 1x8tA1 GLU 378 HG3 0.00 -0.01 -0.10 -0.04 2.34 2.19 1x8tA1 ILE 379 H -0.16 0.86 0.26 -0.55 8.25 8.65 1x8tA1 ILE 379 HA -0.21 0.07 0.55 -0.75 4.18 3.83 1x8tA1 ILE 379 HB -0.10 -0.07 0.12 -0.04 1.89 1.81 1x8tA1 ILE 379 HG12 -0.14 0.12 -0.06 -0.04 1.49 1.36 1x8tA1 ILE 379 HG13 0.04 0.02 -0.07 -0.04 1.21 1.16 1x8tA1 ILE 379 HG23 -0.44 -0.01 -0.23 -0.04 0.93 0.21 1x8tA1 ILE 379 HD13 -0.25 0.00 -0.12 -0.04 0.88 0.48 1x8tA1 ALA 380 H -0.17 0.20 0.20 -0.55 8.40 8.08 1x8tA1 ALA 380 HA -0.16 0.04 0.58 -0.75 4.34 4.04 1x8tA1 ALA 380 HB3 -0.33 0.01 0.09 -0.04 1.41 1.14 1x8tA1 THR 381 H -0.11 0.09 0.11 -0.55 8.28 7.83 1x8tA1 THR 381 HA 0.12 0.30 0.85 -0.75 4.39 4.90 1x8tA1 THR 381 HB 0.04 -0.12 0.01 -0.04 4.32 4.21 1x8tA1 THR 381 HG23 0.01 0.04 -0.30 -0.04 1.22 0.94 1x8tA1 TYR 382 H -0.24 0.11 -0.02 -0.55 8.29 7.58 1x8tA1 TYR 382 HA -0.00 0.09 0.27 -0.75 4.56 4.15 1x8tA1 TYR 382 HB2 -0.02 0.09 -0.31 -0.04 3.06 2.78 1x8tA1 TYR 382 HB3 0.01 0.04 0.08 -0.04 2.98 3.07 1x8tA1 TYR 382 HD2 -0.00 -0.03 -0.33 -0.04 7.15 6.75 1x8tA1 TYR 382 HE2 0.02 0.12 -0.07 -0.04 6.85 6.89 1x8tA1 ASN 383 H 0.03 0.02 -0.36 -0.55 8.53 7.68 1x8tA1 ASN 383 HA 0.03 -0.02 0.22 -0.75 4.76 4.23 1x8tA1 ASN 383 HB2 0.05 0.31 0.05 -0.04 2.88 3.25 1x8tA1 ASN 383 HB3 0.03 -0.06 0.21 -0.04 2.79 2.93 1x8tA1 ASN 383 HD21 -0.00 0.03 -0.09 -0.04 7.03 6.92 1x8tA1 ASN 383 HD22 0.03 0.13 -0.26 -0.04 7.74 7.59 1x8tA1 ASP 384 H 0.09 0.55 -0.36 -0.55 8.40 8.13 1x8tA1 ASP 384 HA 0.11 0.13 0.92 -0.75 4.63 5.04 1x8tA1 ASP 384 HB2 0.05 0.22 -0.24 -0.04 2.71 2.70 1x8tA1 ASP 384 HB3 0.04 0.13 0.08 -0.04 2.70 2.91 1x8tA1 HIS 385 H 0.30 0.23 0.10 -0.55 8.41 8.50 1x8tA1 HIS 385 HA -0.06 0.07 0.02 -0.75 4.63 3.91 1x8tA1 HIS 385 HB2 -0.08 -0.01 0.10 -0.04 3.26 3.23 1x8tA1 HIS 385 HB3 -0.03 0.26 0.23 -0.04 3.20 3.62 1x8tA1 HIS 385 HD2 -0.05 -0.06 0.15 -0.04 6.97 6.97 1x8tA1 HIS 385 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.62 1x8tA1 ARG 386 H -0.33 0.07 -0.26 -0.55 8.46 7.38 1x8tA1 ARG 386 HA -0.39 0.10 0.46 -0.75 4.34 3.76 1x8tA1 ARG 386 HB2 -0.31 0.03 -0.01 -0.04 1.90 1.57 1x8tA1 ARG 386 HB3 -0.22 0.08 0.01 -0.04 1.80 1.63 1x8tA1 ARG 386 HG2 -0.54 0.02 -0.09 -0.04 1.67 1.02 1x8tA1 ARG 386 HG3 -1.04 -0.06 0.00 -0.04 1.67 0.53 1x8tA1 ARG 386 HD2 -0.28 0.04 0.00 -0.04 3.22 2.95 1x8tA1 ARG 386 HD3 -0.19 0.08 -0.06 -0.04 3.22 3.02 1x8tA1 MET 387 H -0.08 0.23 -0.27 -0.55 8.47 7.80 1x8tA1 MET 387 HA 0.07 0.07 0.40 -0.75 4.52 4.31 1x8tA1 MET 387 HB2 0.03 0.23 0.17 -0.04 2.15 2.54 1x8tA1 MET 387 HB3 0.04 0.10 -0.03 -0.04 2.03 2.10 1x8tA1 MET 387 HG2 -0.10 -0.16 -0.07 -0.04 2.63 2.27 1x8tA1 MET 387 HG3 -0.06 0.05 -0.16 -0.04 2.56 2.35 1x8tA1 MET 387 HE3 -0.21 0.05 -0.22 -0.04 2.10 1.68 1x8tA1 ALA 388 H -0.04 0.28 -0.22 -0.55 8.40 7.88 1x8tA1 ALA 388 HA 0.07 0.10 0.27 -0.75 4.34 4.04 1x8tA1 ALA 388 HB3 0.05 0.03 -0.00 -0.04 1.41 1.44 1x8tA1 MET 389 H -0.43 0.30 -0.19 -0.55 8.47 7.60 1x8tA1 MET 389 HA -1.01 0.10 0.45 -0.75 4.52 3.30 1x8tA1 MET 389 HB2 -1.37 -0.04 0.09 -0.04 2.15 0.79 1x8tA1 MET 389 HB3 -2.52 -0.00 -0.01 -0.04 2.03 -0.55 1x8tA1 MET 389 HG2 -2.31 0.01 -0.03 -0.04 2.63 0.26 1x8tA1 MET 389 HG3 -0.83 0.13 0.06 -0.04 2.56 1.88 1x8tA1 MET 389 HE3 -0.24 -0.03 -0.17 -0.04 2.10 1.62 1x8tA1 CYS 390 H -0.23 0.66 -0.11 -0.55 8.50 8.27 1x8tA1 CYS 390 HA 0.00 0.00 0.35 -0.75 4.58 4.17 1x8tA1 CYS 390 HB2 -0.04 -0.10 -0.01 -0.04 2.97 2.78 1x8tA1 CYS 390 HB3 -0.02 0.05 0.09 -0.04 2.97 3.04 1x8tA1 PHE 391 H 0.18 0.51 -0.26 -0.55 8.34 8.22 1x8tA1 PHE 391 HA 0.02 0.13 0.47 -0.75 4.62 4.49 1x8tA1 PHE 391 HB2 -0.02 0.12 0.02 -0.04 3.15 3.24 1x8tA1 PHE 391 HB3 -0.01 -0.00 0.00 -0.04 3.06 3.01 1x8tA1 PHE 391 HD2 -0.04 0.11 -0.01 -0.04 7.28 7.30 1x8tA1 PHE 391 HE2 -0.05 0.01 -0.22 -0.04 7.38 7.08 1x8tA1 PHE 391 HZ -0.03 0.06 -0.09 -0.04 7.32 7.21 1x8tA1 SER 392 H 0.04 0.29 -0.56 -0.55 8.46 7.69 1x8tA1 SER 392 HA 0.21 0.03 0.36 -0.75 4.49 4.33 1x8tA1 SER 392 HB2 0.34 -0.06 0.02 -0.04 3.95 4.21 1x8tA1 SER 392 HB3 0.25 0.03 0.09 -0.04 3.93 4.27 1x8tA1 LEU 393 H 0.03 0.37 -0.45 -0.55 8.37 7.77 1x8tA1 LEU 393 HA 0.05 0.05 0.29 -0.75 4.35 3.99 1x8tA1 LEU 393 HB2 0.06 0.11 -0.05 -0.04 1.64 1.71 1x8tA1 LEU 393 HB3 0.06 0.03 -0.03 -0.04 1.64 1.66 1x8tA1 LEU 393 HG 0.04 0.10 0.07 -0.04 1.64 1.80 1x8tA1 LEU 393 HD13 0.06 -0.04 -0.05 -0.04 0.93 0.86 1x8tA1 LEU 393 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.77 1x8tA1 VAL 394 H 0.11 0.39 -0.57 -0.55 8.24 7.62 1x8tA1 VAL 394 HA 0.28 0.08 0.29 -0.75 4.13 4.03 1x8tA1 VAL 394 HB 0.13 0.07 0.01 -0.04 2.12 2.29 1x8tA1 VAL 394 HG13 0.07 0.01 -0.12 -0.04 0.97 0.90 1x8tA1 VAL 394 HG23 0.09 -0.04 0.01 -0.04 0.95 0.97 1x8tA1 ALA 395 H 0.12 0.31 -0.44 -0.55 8.40 7.85 1x8tA1 ALA 395 HA 0.11 0.28 0.32 -0.75 4.34 4.30 1x8tA1 ALA 395 HB3 0.09 0.02 -0.06 -0.04 1.41 1.42 1x8tA1 LEU 396 H 0.09 0.44 -0.61 -0.55 8.37 7.74 1x8tA1 LEU 396 HA -0.03 0.13 0.55 -0.75 4.35 4.25 1x8tA1 LEU 396 HB2 -0.48 0.12 0.09 -0.04 1.64 1.33 1x8tA1 LEU 396 HB3 -0.28 0.02 0.11 -0.04 1.64 1.45 1x8tA1 LEU 396 HG -0.04 -0.07 -0.03 -0.04 1.64 1.46 1x8tA1 LEU 396 HD13 -0.15 -0.02 0.02 -0.04 0.93 0.75 1x8tA1 LEU 396 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.68 1x8tA1 SER 397 H 0.11 0.34 -0.89 -0.55 8.46 7.47 1x8tA1 SER 397 HA 0.17 0.18 0.69 -0.75 4.49 4.77 1x8tA1 SER 397 HB2 0.21 -0.19 0.20 -0.04 3.95 4.12 1x8tA1 SER 397 HB3 0.55 0.10 -0.19 -0.04 3.93 4.35 1x8tA1 ASP 398 H 0.10 0.12 0.15 -0.55 8.40 8.23 1x8tA1 ASP 398 HA 0.06 0.16 0.61 -0.75 4.63 4.70 1x8tA1 ASP 398 HB2 0.06 0.01 0.08 -0.04 2.71 2.81 1x8tA1 ASP 398 HB3 0.05 -0.04 0.13 -0.04 2.70 2.79 1x8tA1 THR 399 H 0.10 0.08 -0.20 -0.55 8.28 7.71 1x8tA1 THR 399 HA 0.09 0.24 1.14 -0.75 4.39 5.10 1x8tA1 THR 399 HB 0.09 -0.01 -0.15 -0.04 4.32 4.20 1x8tA1 THR 399 HG23 0.08 -0.01 -0.27 -0.04 1.22 0.99 1x8tA1 PRO 400 HA 0.10 0.23 0.55 -0.51 4.44 4.82 1x8tA1 PRO 400 HB2 0.15 -0.05 -0.00 -0.04 2.28 2.34 1x8tA1 PRO 400 HB3 0.09 -0.03 0.14 -0.04 2.02 2.18 1x8tA1 PRO 400 HG2 0.28 -0.06 -0.06 -0.04 2.03 2.16 1x8tA1 PRO 400 HG3 0.07 -0.01 0.03 -0.04 2.03 2.08 1x8tA1 PRO 400 HD2 0.13 0.02 0.23 -0.04 3.68 4.02 1x8tA1 PRO 400 HD3 0.08 0.19 0.18 -0.04 3.65 4.06 1x8tA1 VAL 401 H 0.10 0.48 0.28 -0.55 8.24 8.56 1x8tA1 VAL 401 HA -0.13 0.11 0.77 -0.75 4.13 4.13 1x8tA1 VAL 401 HB 0.04 0.15 -0.28 -0.04 2.12 1.99 1x8tA1 VAL 401 HG13 0.08 -0.00 -0.05 -0.04 0.97 0.96 1x8tA1 VAL 401 HG23 -0.03 0.01 -0.06 -0.04 0.95 0.83 1x8tA1 THR 402 H -0.30 0.53 0.32 -0.55 8.28 8.28 1x8tA1 THR 402 HA 0.02 0.21 1.13 -0.75 4.39 5.00 1x8tA1 THR 402 HB 0.04 -0.04 0.16 -0.04 4.32 4.44 1x8tA1 THR 402 HG23 0.03 -0.02 -0.26 -0.04 1.22 0.93 1x8tA1 ILE 403 H -0.06 0.92 0.38 -0.55 8.25 8.94 1x8tA1 ILE 403 HA -0.04 0.15 0.89 -0.75 4.18 4.43 1x8tA1 ILE 403 HB -0.14 -0.07 0.16 -0.04 1.89 1.81 1x8tA1 ILE 403 HG12 0.02 0.06 -0.18 -0.04 1.49 1.34 1x8tA1 ILE 403 HG13 0.16 -0.00 -0.10 -0.04 1.21 1.23 1x8tA1 ILE 403 HG23 0.10 0.01 -0.18 -0.04 0.93 0.82 1x8tA1 ILE 403 HD13 0.10 0.05 -0.29 -0.04 0.88 0.70 1x8tA1 LEU 404 H -0.06 0.64 0.19 -0.55 8.37 8.59 1x8tA1 LEU 404 HA -0.04 0.15 0.69 -0.75 4.35 4.39 1x8tA1 LEU 404 HB2 -0.07 -0.11 0.18 -0.04 1.64 1.59 1x8tA1 LEU 404 HB3 -0.05 -0.04 0.06 -0.04 1.64 1.57 1x8tA1 LEU 404 HG -0.07 0.10 -0.20 -0.04 1.64 1.43 1x8tA1 LEU 404 HD13 -0.08 -0.03 -0.12 -0.04 0.93 0.66 1x8tA1 LEU 404 HD23 -0.03 0.00 -0.14 -0.04 0.89 0.69 1x8tA1 ASP 405 H -0.03 0.78 0.22 -0.55 8.40 8.82 1x8tA1 ASP 405 HA -0.01 -0.00 0.30 -0.75 4.63 4.16 1x8tA1 ASP 405 HB2 -0.02 0.06 -0.02 -0.04 2.71 2.69 1x8tA1 ASP 405 HB3 -0.00 0.04 -0.12 -0.04 2.70 2.57 1x8tA1 PRO 406 HA 0.14 0.10 0.28 -0.51 4.44 4.46 1x8tA1 PRO 406 HB2 -0.15 0.00 -0.07 -0.04 2.28 2.02 1x8tA1 PRO 406 HB3 -0.34 0.13 -0.01 -0.04 2.02 1.76 1x8tA1 PRO 406 HG2 -0.04 -0.04 -0.08 -0.04 2.03 1.83 1x8tA1 PRO 406 HG3 -0.13 0.14 -0.26 -0.04 2.03 1.73 1x8tA1 PRO 406 HD2 -0.03 0.01 -0.17 -0.04 3.68 3.45 1x8tA1 PRO 406 HD3 -0.07 0.37 -0.17 -0.04 3.65 3.74 1x8tA1 LYS 407 H 0.04 0.13 -0.40 -0.55 8.42 7.63 1x8tA1 LYS 407 HA 0.10 0.12 0.38 -0.75 4.32 4.16 1x8tA1 LYS 407 HB2 0.03 0.01 -0.04 -0.04 1.87 1.84 1x8tA1 LYS 407 HB3 0.04 -0.00 0.06 -0.04 1.79 1.85 1x8tA1 LYS 407 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 1x8tA1 LYS 407 HG3 0.03 0.06 -0.00 -0.04 1.46 1.50 1x8tA1 LYS 407 HD2 0.05 -0.02 0.04 -0.04 1.69 1.72 1x8tA1 LYS 407 HD3 0.07 -0.01 -0.03 -0.04 1.68 1.67 1x8tA1 LYS 407 HE2 0.03 0.02 -0.00 -0.04 2.99 2.99 1x8tA1 LYS 407 HE3 0.04 0.03 -0.01 -0.04 2.99 3.01 1x8tA1 CYS 408 H 0.06 0.63 -0.45 -0.55 8.50 8.19 1x8tA1 CYS 408 HA 0.04 0.06 0.36 -0.75 4.58 4.28 1x8tA1 CYS 408 HB2 0.04 -0.08 -0.16 -0.04 2.97 2.73 1x8tA1 CYS 408 HB3 0.04 0.06 0.01 -0.04 2.97 3.03 1x8tA1 THR 409 H 0.09 0.52 -0.43 -0.55 8.28 7.91 1x8tA1 THR 409 HA 0.05 -0.04 0.45 -0.75 4.39 4.09 1x8tA1 THR 409 HB -0.12 -0.05 0.11 -0.04 4.32 4.22 1x8tA1 THR 409 HG23 -0.16 0.08 0.05 -0.04 1.22 1.14 1x8tA1 ALA 410 H 0.06 0.61 -0.42 -0.55 8.40 8.11 1x8tA1 ALA 410 HA 0.08 -0.02 0.14 -0.75 4.34 3.79 1x8tA1 ALA 410 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 1x8tA1 LYS 411 H -0.02 0.42 -0.52 -0.55 8.42 7.75 1x8tA1 LYS 411 HA -0.11 -0.04 0.44 -0.75 4.32 3.85 1x8tA1 LYS 411 HB2 -0.22 0.14 0.15 -0.04 1.87 1.90 1x8tA1 LYS 411 HB3 -0.54 -0.04 0.13 -0.04 1.79 1.30 1x8tA1 LYS 411 HG2 -0.34 -0.07 -0.09 -0.04 1.46 0.92 1x8tA1 LYS 411 HG3 -0.20 0.01 0.07 -0.04 1.46 1.30 1x8tA1 LYS 411 HD2 -0.34 0.13 0.11 -0.04 1.69 1.54 1x8tA1 LYS 411 HD3 -1.60 -0.10 0.07 -0.04 1.68 0.01 1x8tA1 LYS 411 HE2 -0.16 0.00 0.09 -0.04 2.99 2.89 1x8tA1 LYS 411 HE3 -0.23 -0.09 0.04 -0.04 2.99 2.67 1x8tA1 THR 412 H 0.09 0.33 -0.08 -0.55 8.28 8.08 1x8tA1 THR 412 HA 0.02 0.15 0.98 -0.75 4.39 4.78 1x8tA1 THR 412 HB 0.09 -0.05 0.10 -0.04 4.32 4.42 1x8tA1 THR 412 HG23 0.08 -0.03 -0.14 -0.04 1.22 1.08 1x8tA1 PHE 413 H 0.19 0.59 0.09 -0.55 8.34 8.66 1x8tA1 PHE 413 HA 0.06 0.19 0.77 -0.75 4.62 4.89 1x8tA1 PHE 413 HB2 0.06 -0.08 -0.33 -0.04 3.15 2.75 1x8tA1 PHE 413 HB3 0.02 -0.01 0.16 -0.04 3.06 3.18 1x8tA1 PHE 413 HD2 0.12 -0.09 -0.09 -0.04 7.28 7.18 1x8tA1 PHE 413 HE2 0.33 0.08 -0.12 -0.04 7.38 7.63 1x8tA1 PHE 413 HZ 0.32 0.08 -0.09 -0.04 7.32 7.59 1x8tA1 PRO 414 HA 0.12 0.01 0.36 -0.51 4.44 4.41 1x8tA1 PRO 414 HB2 0.11 0.08 0.06 -0.04 2.28 2.49 1x8tA1 PRO 414 HB3 0.08 0.05 0.10 -0.04 2.02 2.20 1x8tA1 PRO 414 HG2 0.06 0.28 0.14 -0.04 2.03 2.47 1x8tA1 PRO 414 HG3 0.06 -0.03 0.19 -0.04 2.03 2.21 1x8tA1 PRO 414 HD2 0.16 0.19 0.17 -0.04 3.68 4.16 1x8tA1 PRO 414 HD3 0.12 0.04 -0.12 -0.04 3.65 3.65 1x8tA1 ASP 415 H 0.33 0.15 -0.25 -0.55 8.40 8.08 1x8tA1 ASP 415 HA 0.07 0.19 0.67 -0.75 4.63 4.81 1x8tA1 ASP 415 HB2 0.27 0.03 0.03 -0.04 2.71 3.00 1x8tA1 ASP 415 HB3 0.09 -0.01 0.15 -0.04 2.70 2.89 1x8tA1 TYR 416 H -0.11 0.48 -0.48 -0.55 8.29 7.63 1x8tA1 TYR 416 HA -1.37 0.03 0.25 -0.75 4.56 2.71 1x8tA1 TYR 416 HB2 -0.85 0.05 0.12 -0.04 3.06 2.33 1x8tA1 TYR 416 HB3 -0.72 -0.01 0.09 -0.04 2.98 2.29 1x8tA1 TYR 416 HD2 -1.75 -0.02 -0.10 -0.04 7.15 5.23 1x8tA1 TYR 416 HE2 -0.76 0.04 -0.07 -0.04 6.85 6.02 1x8tA1 PHE 417 H -0.08 0.16 -0.12 -0.55 8.34 7.74 1x8tA1 PHE 417 HA -0.33 0.12 0.42 -0.75 4.62 4.08 1x8tA1 PHE 417 HB2 -0.02 -0.01 0.04 -0.04 3.15 3.11 1x8tA1 PHE 417 HB3 -0.04 0.09 -0.01 -0.04 3.06 3.06 1x8tA1 PHE 417 HD2 0.03 0.03 -0.02 -0.04 7.28 7.28 1x8tA1 PHE 417 HE2 0.06 0.09 -0.00 -0.04 7.38 7.48 1x8tA1 PHE 417 HZ -0.00 0.06 -0.10 -0.04 7.32 7.23 1x8tA1 GLU 418 H -0.01 0.11 -0.25 -0.55 8.60 7.91 1x8tA1 GLU 418 HA 0.00 0.12 0.47 -0.75 4.29 4.12 1x8tA1 GLU 418 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 1x8tA1 GLU 418 HB3 0.00 0.05 0.10 -0.04 1.99 2.09 1x8tA1 GLU 418 HG2 -0.00 0.03 0.05 -0.04 2.34 2.38 1x8tA1 GLU 418 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 1x8tA1 GLN 419 H -0.15 0.49 -0.12 -0.55 8.47 8.14 1x8tA1 GLN 419 HA -0.12 0.06 0.46 -0.75 4.36 4.01 1x8tA1 GLN 419 HB2 -0.15 0.11 0.10 -0.04 2.15 2.17 1x8tA1 GLN 419 HB3 -0.28 -0.04 -0.04 -0.04 2.02 1.62 1x8tA1 GLN 419 HG2 0.04 0.06 0.03 -0.04 2.40 2.48 1x8tA1 GLN 419 HG3 0.31 -0.09 -0.07 -0.04 2.39 2.50 1x8tA1 GLN 419 HE21 -0.03 0.02 0.00 -0.04 6.97 6.92 1x8tA1 GLN 419 HE22 -0.01 -0.04 -0.10 -0.04 7.69 7.50 1x8tA1 LEU 420 H -0.32 0.50 -0.11 -0.55 8.37 7.90 1x8tA1 LEU 420 HA 0.14 0.01 0.34 -0.75 4.35 4.09 1x8tA1 LEU 420 HB2 -0.61 -0.07 0.01 -0.04 1.64 0.93 1x8tA1 LEU 420 HB3 -0.24 0.07 0.09 -0.04 1.64 1.53 1x8tA1 LEU 420 HG 0.01 0.07 -0.30 -0.04 1.64 1.37 1x8tA1 LEU 420 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 1x8tA1 LEU 420 HD23 0.07 0.00 -0.11 -0.04 0.89 0.81 1x8tA1 ALA 421 H -0.06 0.39 -0.30 -0.55 8.40 7.90 1x8tA1 ALA 421 HA -0.00 0.06 0.41 -0.75 4.34 4.05 1x8tA1 ALA 421 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1x8tA1 ARG 422 H -0.06 0.31 -0.34 -0.55 8.46 7.81 1x8tA1 ARG 422 HA -0.04 -0.01 0.39 -0.75 4.34 3.93 1x8tA1 ARG 422 HB2 -0.07 -0.03 0.17 -0.04 1.90 1.93 1x8tA1 ARG 422 HB3 -0.12 0.17 0.18 -0.04 1.80 1.99 1x8tA1 ARG 422 HG2 -0.08 0.02 -0.10 -0.04 1.67 1.46 1x8tA1 ARG 422 HG3 -0.05 -0.03 0.10 -0.04 1.67 1.65 1x8tA1 ARG 422 HD2 -0.10 -0.01 0.08 -0.04 3.22 3.15 1x8tA1 ARG 422 HD3 -0.06 -0.04 0.06 -0.04 3.22 3.14 1x8tA1 ILE 423 H -0.06 0.28 -0.30 -0.55 8.25 7.62 1x8tA1 ILE 423 HA -0.04 0.24 0.69 -0.75 4.18 4.31 1x8tA1 ILE 423 HB -0.02 -0.17 -0.10 -0.04 1.89 1.56 1x8tA1 ILE 423 HG12 -0.02 0.07 0.04 -0.04 1.49 1.53 1x8tA1 ILE 423 HG13 0.03 0.23 -0.15 -0.04 1.21 1.28 1x8tA1 ILE 423 HG23 -0.12 -0.04 -0.26 -0.04 0.93 0.47 1x8tA1 ILE 423 HD13 0.18 -0.06 -0.14 -0.04 0.88 0.83 1x8tA1 SER 424 H -0.02 0.26 -0.43 -0.55 8.46 7.72 1x8tA1 SER 424 HA -0.00 0.10 0.62 -0.75 4.49 4.45 1x8tA1 SER 424 HB2 0.00 0.04 0.21 -0.04 3.95 4.16 1x8tA1 SER 424 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.85 1x8tA1 GLN 425 H -0.01 0.86 0.43 -0.55 8.47 9.21 1x8tA1 GLN 425 HA -0.01 0.13 0.94 -0.75 4.36 4.66 1x8tA1 GLN 425 HB2 -0.01 0.04 -0.06 -0.04 2.15 2.08 1x8tA1 GLN 425 HB3 -0.01 -0.22 0.02 -0.04 2.02 1.77 1x8tA1 GLN 425 HG2 -0.02 0.19 -0.15 -0.04 2.40 2.39 1x8tA1 GLN 425 HG3 -0.02 -0.09 -0.11 -0.04 2.39 2.13 1x8tA1 GLN 425 HE21 -0.03 0.03 0.02 -0.04 6.97 6.94 1x8tA1 GLN 425 HE22 -0.03 0.26 -0.01 -0.04 7.69 7.87 1x8tA1 ALA 426 H -0.00 0.13 0.16 -0.55 8.40 8.14 1x8tA1 ALA 426 HA 0.00 0.15 0.63 -0.75 4.34 4.37 1x8tA1 ALA 426 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 1x8tA1 ALA 427 H -0.00 -0.02 -0.12 -0.55 8.40 7.71 1x8tA1 ALA 427 HA -0.00 0.28 0.64 -0.75 4.34 4.51 1x8tA1 ALA 427 HB3 -0.00 0.01 -0.00 -0.04 1.41 1.37