============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 8 0.900 21.607 7.799 99.837 -99.200 -91.000 TYR 14 0.840 26.147 9.035 112.485 -99.200 -91.000 TYR 16 0.840 23.693 11.698 101.570 -99.200 -91.000 PHE 27 1.000 21.292 15.689 117.778 -99.200 -91.000 PHE 58 1.000 15.377 27.925 117.448 -99.200 -91.000 TYR 67 0.840 35.025 31.804 112.717 -99.200 -91.000 HIS 80 0.900 19.489 39.112 125.790 -99.200 -91.000 TYR 87 0.840 19.901 37.405 121.975 -99.200 -91.000 PHE 90 1.000 27.276 37.620 115.410 -99.200 -91.000 PHE 132 1.000 17.854 44.024 114.736 -99.200 -91.000 PHE 140 1.000 22.646 53.166 119.455 -99.200 -91.000 TYR 145 0.840 31.412 48.084 119.198 -99.200 -91.000 TYR 163 0.840 12.977 52.370 122.412 -99.200 -91.000 TYR 166 0.840 9.934 59.366 122.021 -99.200 -91.000 TYR 193 0.840 14.323 51.845 117.324 -99.200 -91.000 PHE 196 1.000 22.094 58.834 120.298 -99.200 -91.000 TYR 207 0.840 35.765 58.569 102.478 -99.200 -91.000 HIS 220 0.900 16.826 63.876 117.210 -99.200 -91.000 TYR 223 0.840 21.768 62.651 116.755 -99.200 -91.000 TYR 247 0.840 14.784 69.189 118.260 -99.200 -91.000 TYR 267 0.840 7.668 67.861 112.495 -99.200 -91.000 HIS 276 0.900 13.889 72.042 115.280 -99.200 -91.000 PHE 312 1.000 21.181 76.738 107.446 -99.200 -91.000 TYR 320 0.840 21.591 74.518 97.843 -99.200 -91.000 PHE 324 1.000 10.655 72.025 97.266 -99.200 -91.000 TYR 327 0.840 6.265 74.931 107.637 -99.200 -91.000 PHE 335 1.000 20.131 81.944 107.560 -99.200 -91.000 PHE 343 1.000 21.689 80.157 97.578 -99.200 -91.000 HIS 348 0.900 5.050 76.637 96.063 -99.200 -91.000 HIS 378 0.900 19.050 83.763 95.782 -99.200 -91.000 TYR 385 0.840 16.063 86.378 93.037 -99.200 -91.000 PHE 393 1.000 21.495 89.999 94.366 -99.200 -91.000 TRP 395 1.040 21.408 89.494 86.218 -99.200 -91.000 TRP6 395 1.020 20.971 90.990 88.009 -99.200 -91.000 TYR 413 0.840 21.092 95.780 93.333 -99.200 -91.000 PHE 436 1.000 13.968 103.458 97.820 -99.200 -91.000 TYR 461 0.840 5.822 117.559 86.331 -99.200 -91.000 TYR 477 0.840 13.067 124.229 88.661 -99.200 -91.000 TRP 486 1.040 22.043 129.060 83.049 -99.200 -91.000 TRP6 486 1.020 22.267 126.769 83.618 -99.200 -91.000 PHE 490 1.000 25.876 130.687 71.729 -99.200 -91.000 PHE 495 1.000 15.187 131.769 76.762 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x3hA1 PRO 7 HA 0.01 -0.09 0.22 -0.51 4.44 4.07 2x3hA1 PRO 7 HB2 0.01 -0.03 -0.13 -0.04 2.28 2.09 2x3hA1 PRO 7 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 2x3hA1 PRO 7 HG2 0.01 -0.00 0.01 -0.04 2.03 2.00 2x3hA1 PRO 7 HG3 0.01 0.01 0.03 -0.04 2.03 2.03 2x3hA1 PRO 7 HD2 0.01 -0.01 0.06 -0.04 3.68 3.70 2x3hA1 PRO 7 HD3 0.01 0.01 0.04 -0.04 3.65 3.66 2x3hA1 LYS 8 H 0.01 0.16 0.13 -0.55 8.42 8.16 2x3hA1 LYS 8 HA 0.02 0.27 0.90 -0.75 4.32 4.76 2x3hA1 LYS 8 HB2 0.00 -0.02 0.07 -0.04 1.87 1.89 2x3hA1 LYS 8 HB3 0.01 -0.09 0.11 -0.04 1.79 1.78 2x3hA1 LYS 8 HG2 0.02 0.14 -0.06 -0.04 1.46 1.51 2x3hA1 LYS 8 HG3 0.01 0.01 -0.21 -0.04 1.46 1.22 2x3hA1 LYS 8 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2x3hA1 LYS 8 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 2x3hA1 LYS 8 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 2x3hA1 LYS 8 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2x3hA1 THR 9 H 0.06 0.25 0.14 -0.55 8.28 8.18 2x3hA1 THR 9 HA 0.05 0.15 0.27 -0.75 4.39 4.10 2x3hA1 THR 9 HB 0.10 -0.07 -0.08 -0.04 4.32 4.23 2x3hA1 THR 9 HG23 0.03 0.05 -0.01 -0.04 1.22 1.25 2x3hA1 GLU 10 H 0.03 0.11 -0.23 -0.55 8.60 7.96 2x3hA1 GLU 10 HA 0.05 -0.02 0.59 -0.75 4.29 4.16 2x3hA1 GLU 10 HB2 -0.06 0.00 0.02 -0.04 2.09 2.01 2x3hA1 GLU 10 HB3 -0.07 0.07 0.03 -0.04 1.99 1.98 2x3hA1 GLU 10 HG2 -0.29 0.08 0.03 -0.04 2.34 2.12 2x3hA1 GLU 10 HG3 -0.40 -0.04 0.05 -0.04 2.34 1.90 2x3hA1 GLY 11 H 0.02 0.43 -0.35 -0.55 8.43 7.98 2x3hA1 GLY 11 HA2 0.01 0.15 0.62 -0.51 4.01 4.28 2x3hA1 GLY 11 HA3 0.01 -0.03 0.32 -0.51 4.01 3.80 2x3hA1 ILE 12 H 0.04 0.29 -0.29 -0.55 8.25 7.74 2x3hA1 ILE 12 HA 0.02 0.19 0.88 -0.75 4.18 4.52 2x3hA1 ILE 12 HB 0.03 -0.07 0.07 -0.04 1.89 1.88 2x3hA1 ILE 12 HG12 0.01 0.06 -0.08 -0.04 1.49 1.45 2x3hA1 ILE 12 HG13 0.02 -0.02 -0.51 -0.04 1.21 0.66 2x3hA1 ILE 12 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 2x3hA1 ILE 12 HD13 0.01 -0.02 -0.22 -0.04 0.88 0.61 2x3hA1 LEU 13 H 0.02 0.19 0.16 -0.55 8.37 8.20 2x3hA1 LEU 13 HA 0.04 0.22 0.95 -0.75 4.35 4.81 2x3hA1 LEU 13 HB2 0.01 0.00 0.07 -0.04 1.64 1.68 2x3hA1 LEU 13 HB3 0.01 -0.06 -0.07 -0.04 1.64 1.48 2x3hA1 LEU 13 HG 0.02 -0.03 -0.22 -0.04 1.64 1.36 2x3hA1 LEU 13 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 2x3hA1 LEU 13 HD23 0.02 0.01 -0.28 -0.04 0.89 0.60 2x3hA1 HIS 14 H 0.07 0.78 0.17 -0.55 8.41 8.89 2x3hA1 HIS 14 HA -0.09 0.09 0.63 -0.75 4.63 4.51 2x3hA1 HIS 14 HB2 -0.14 0.02 -0.10 -0.04 3.26 3.01 2x3hA1 HIS 14 HB3 -0.20 0.00 0.02 -0.04 3.20 2.98 2x3hA1 HIS 14 HD2 -1.58 0.01 -0.13 -0.04 6.97 5.23 2x3hA1 HIS 14 HE1 -0.16 0.01 -0.00 -0.04 7.75 7.55 2x3hA1 LYS 15 H -0.32 0.17 0.08 -0.55 8.42 7.78 2x3hA1 LYS 15 HA -0.17 0.04 0.32 -0.75 4.32 3.75 2x3hA1 LYS 15 HB2 -0.21 0.12 -0.16 -0.04 1.87 1.57 2x3hA1 LYS 15 HB3 -0.11 0.04 0.18 -0.04 1.79 1.86 2x3hA1 LYS 15 HG2 -0.30 0.02 0.05 -0.04 1.46 1.19 2x3hA1 LYS 15 HG3 -1.06 -0.08 -0.06 -0.04 1.46 0.22 2x3hA1 LYS 15 HD2 -0.23 0.00 -0.02 -0.04 1.69 1.39 2x3hA1 LYS 15 HD3 -0.16 0.03 -0.06 -0.04 1.68 1.45 2x3hA1 LYS 15 HE2 0.02 0.02 -0.01 -0.04 2.99 2.99 2x3hA1 LYS 15 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 2x3hA1 GLY 16 H -0.05 0.01 -0.25 -0.55 8.43 7.60 2x3hA1 GLY 16 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.72 2x3hA1 GLY 16 HA3 -0.01 0.16 0.42 -0.51 4.01 4.08 2x3hA1 GLN 17 H 0.03 0.34 -0.26 -0.55 8.47 8.03 2x3hA1 GLN 17 HA 0.04 0.15 0.64 -0.75 4.36 4.44 2x3hA1 GLN 17 HB2 0.07 -0.10 0.15 -0.04 2.15 2.23 2x3hA1 GLN 17 HB3 0.06 0.10 -0.13 -0.04 2.02 2.00 2x3hA1 GLN 17 HG2 0.15 0.14 -0.10 -0.04 2.40 2.55 2x3hA1 GLN 17 HG3 0.16 0.11 -0.24 -0.04 2.39 2.38 2x3hA1 GLN 17 HE21 0.05 0.06 -0.13 -0.04 6.97 6.90 2x3hA1 GLN 17 HE22 0.07 -0.06 -0.05 -0.04 7.69 7.61 2x3hA1 SER 18 H 0.07 0.13 0.17 -0.55 8.46 8.29 2x3hA1 SER 18 HA 0.07 0.26 0.66 -0.75 4.49 4.72 2x3hA1 SER 18 HB2 0.08 0.16 0.27 -0.04 3.95 4.42 2x3hA1 SER 18 HB3 0.06 0.08 0.21 -0.04 3.93 4.24 2x3hA1 LEU 19 H 0.08 0.86 0.36 -0.55 8.37 9.12 2x3hA1 LEU 19 HA 0.10 0.07 0.44 -0.75 4.35 4.20 2x3hA1 LEU 19 HB2 0.03 0.02 -0.12 -0.04 1.64 1.53 2x3hA1 LEU 19 HB3 0.05 0.09 0.16 -0.04 1.64 1.90 2x3hA1 LEU 19 HG 0.01 -0.04 -0.19 -0.04 1.64 1.38 2x3hA1 LEU 19 HD13 -0.12 -0.00 0.01 -0.04 0.93 0.78 2x3hA1 LEU 19 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.78 2x3hA1 TYR 20 H 0.18 0.38 -0.19 -0.55 8.29 8.12 2x3hA1 TYR 20 HA 0.00 0.06 0.33 -0.75 4.56 4.20 2x3hA1 TYR 20 HB2 -0.00 -0.16 -0.30 -0.04 3.06 2.56 2x3hA1 TYR 20 HB3 0.01 0.00 -0.02 -0.04 2.98 2.93 2x3hA1 TYR 20 HD2 -0.02 -0.04 -0.16 -0.04 7.15 6.89 2x3hA1 TYR 20 HE2 -0.05 0.04 -0.04 -0.04 6.85 6.75 2x3hA1 GLU 21 H 0.20 0.10 -0.28 -0.55 8.60 8.07 2x3hA1 GLU 21 HA 0.02 0.07 0.38 -0.75 4.29 4.00 2x3hA1 GLU 21 HB2 0.12 0.01 0.12 -0.04 2.09 2.30 2x3hA1 GLU 21 HB3 0.07 0.07 0.00 -0.04 1.99 2.09 2x3hA1 GLU 21 HG2 0.22 -0.08 0.03 -0.04 2.34 2.47 2x3hA1 GLU 21 HG3 0.10 0.04 0.04 -0.04 2.34 2.48 2x3hA1 TYR 22 H 0.18 0.50 -0.14 -0.55 8.29 8.27 2x3hA1 TYR 22 HA 0.00 0.05 0.40 -0.75 4.56 4.26 2x3hA1 TYR 22 HB2 0.08 0.07 0.05 -0.04 3.06 3.22 2x3hA1 TYR 22 HB3 0.01 0.03 0.14 -0.04 2.98 3.11 2x3hA1 TYR 22 HD2 0.02 0.03 -0.16 -0.04 7.15 7.00 2x3hA1 TYR 22 HE2 0.02 0.00 -0.07 -0.04 6.85 6.77 2x3hA1 LEU 23 H 0.07 0.60 -0.14 -0.55 8.37 8.36 2x3hA1 LEU 23 HA -0.02 -0.00 0.38 -0.75 4.35 3.95 2x3hA1 LEU 23 HB2 -0.14 0.06 0.17 -0.04 1.64 1.69 2x3hA1 LEU 23 HB3 -0.10 -0.01 0.01 -0.04 1.64 1.50 2x3hA1 LEU 23 HG 0.05 0.10 0.07 -0.04 1.64 1.82 2x3hA1 LEU 23 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.79 2x3hA1 LEU 23 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 2x3hA1 ASP 24 H -0.29 0.58 -0.03 -0.55 8.40 8.11 2x3hA1 ASP 24 HA -0.25 0.02 0.24 -0.75 4.63 3.89 2x3hA1 ASP 24 HB2 -0.78 0.02 0.14 -0.04 2.71 2.04 2x3hA1 ASP 24 HB3 -0.28 -0.01 0.06 -0.04 2.70 2.43 2x3hA1 ALA 25 H -0.15 0.52 -0.23 -0.55 8.40 8.00 2x3hA1 ALA 25 HA -0.09 0.10 0.54 -0.75 4.34 4.13 2x3hA1 ALA 25 HB3 -0.07 -0.03 0.07 -0.04 1.41 1.34 2x3hA1 ARG 26 H -0.22 0.30 -0.09 -0.55 8.46 7.89 2x3hA1 ARG 26 HA -0.16 0.16 0.76 -0.75 4.34 4.35 2x3hA1 ARG 26 HB2 -0.68 0.18 0.12 -0.04 1.90 1.48 2x3hA1 ARG 26 HB3 -0.36 -0.09 -0.00 -0.04 1.80 1.30 2x3hA1 ARG 26 HG2 -0.19 0.00 -0.11 -0.04 1.67 1.33 2x3hA1 ARG 26 HG3 -0.26 -0.03 -0.07 -0.04 1.67 1.26 2x3hA1 ARG 26 HD2 -1.17 -0.02 0.01 -0.04 3.22 2.01 2x3hA1 ARG 26 HD3 -0.31 -0.03 -0.02 -0.04 3.22 2.82 2x3hA1 VAL 27 H -0.17 0.34 0.15 -0.55 8.24 8.01 2x3hA1 VAL 27 HA -0.08 -0.01 0.36 -0.75 4.13 3.64 2x3hA1 VAL 27 HB -0.08 0.17 0.21 -0.04 2.12 2.38 2x3hA1 VAL 27 HG13 -0.02 -0.03 -0.12 -0.04 0.97 0.76 2x3hA1 VAL 27 HG23 -0.03 -0.02 -0.02 -0.04 0.95 0.84 2x3hA1 LEU 28 H -0.03 0.05 0.20 -0.55 8.37 8.04 2x3hA1 LEU 28 HA -0.03 0.17 0.74 -0.75 4.35 4.47 2x3hA1 LEU 28 HB2 -0.02 -0.07 0.07 -0.04 1.64 1.59 2x3hA1 LEU 28 HB3 -0.02 0.04 0.03 -0.04 1.64 1.65 2x3hA1 LEU 28 HG -0.03 0.01 0.08 -0.04 1.64 1.65 2x3hA1 LEU 28 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.85 2x3hA1 LEU 28 HD23 -0.04 0.03 -0.06 -0.04 0.89 0.78 2x3hA1 THR 29 H -0.01 0.23 0.17 -0.55 8.28 8.11 2x3hA1 THR 29 HA 0.01 0.17 0.92 -0.75 4.39 4.74 2x3hA1 THR 29 HB 0.03 -0.10 0.12 -0.04 4.32 4.34 2x3hA1 THR 29 HG23 -0.00 0.02 -0.22 -0.04 1.22 0.99 2x3hA1 SER 30 H 0.03 0.13 0.13 -0.55 8.46 8.20 2x3hA1 SER 30 HA 0.02 0.08 0.40 -0.75 4.49 4.24 2x3hA1 SER 30 HB2 0.05 -0.01 -0.04 -0.04 3.95 3.91 2x3hA1 SER 30 HB3 0.03 -0.02 0.04 -0.04 3.93 3.94 2x3hA1 LYS 31 H 0.05 0.14 -0.06 -0.55 8.42 8.00 2x3hA1 LYS 31 HA -0.04 0.33 0.58 -0.75 4.32 4.43 2x3hA1 LYS 31 HB2 0.10 -0.04 0.09 -0.04 1.87 1.98 2x3hA1 LYS 31 HB3 0.21 0.16 -0.07 -0.04 1.79 2.04 2x3hA1 LYS 31 HG2 0.12 -0.16 -0.10 -0.04 1.46 1.28 2x3hA1 LYS 31 HG3 0.12 0.07 -0.22 -0.04 1.46 1.40 2x3hA1 LYS 31 HD2 0.35 -0.06 -0.25 -0.04 1.69 1.69 2x3hA1 LYS 31 HD3 0.27 0.09 -0.15 -0.04 1.68 1.85 2x3hA1 LYS 31 HE2 0.08 -0.11 -0.04 -0.04 2.99 2.88 2x3hA1 LYS 31 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.00 2x3hA1 PRO 32 HA 0.05 0.07 0.52 -0.51 4.44 4.56 2x3hA1 PRO 32 HB2 0.02 -0.04 -0.11 -0.04 2.28 2.11 2x3hA1 PRO 32 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 2x3hA1 PRO 32 HG2 -0.07 -0.01 -0.01 -0.04 2.03 1.90 2x3hA1 PRO 32 HG3 -0.05 0.08 0.05 -0.04 2.03 2.07 2x3hA1 PRO 32 HD2 -0.11 -0.01 0.17 -0.04 3.68 3.69 2x3hA1 PRO 32 HD3 -0.13 0.36 0.30 -0.04 3.65 4.14 2x3hA1 PHE 33 H 0.20 0.14 0.18 -0.55 8.34 8.30 2x3hA1 PHE 33 HA 0.02 0.04 0.50 -0.75 4.62 4.43 2x3hA1 PHE 33 HB2 -0.00 0.05 0.16 -0.04 3.15 3.32 2x3hA1 PHE 33 HB3 0.01 0.00 0.15 -0.04 3.06 3.18 2x3hA1 PHE 33 HD2 0.02 0.02 -0.00 -0.04 7.28 7.27 2x3hA1 PHE 33 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.35 2x3hA1 PHE 33 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.29 2x3hA1 GLY 34 H -0.38 0.17 0.16 -0.55 8.43 7.84 2x3hA1 GLY 34 HA2 -0.39 -0.01 0.31 -0.51 4.01 3.40 2x3hA1 GLY 34 HA3 -0.25 0.13 0.60 -0.51 4.01 3.98 2x3hA1 ALA 35 H 0.00 0.52 -0.28 -0.55 8.40 8.09 2x3hA1 ALA 35 HA 0.08 -0.01 0.68 -0.75 4.34 4.33 2x3hA1 ALA 35 HB3 0.20 0.02 -0.01 -0.04 1.41 1.57 2x3hA1 ALA 36 H 0.07 0.05 0.15 -0.55 8.40 8.12 2x3hA1 ALA 36 HA -0.02 0.19 0.48 -0.75 4.34 4.24 2x3hA1 ALA 36 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.42 2x3hA1 GLY 37 H -0.12 -0.01 0.05 -0.55 8.43 7.80 2x3hA1 GLY 37 HA2 -1.32 0.02 0.07 -0.51 4.01 2.27 2x3hA1 GLY 37 HA3 -0.98 0.21 0.38 -0.51 4.01 3.10 2x3hA1 ASP 38 H -0.17 -0.09 -0.03 -0.55 8.40 7.57 2x3hA1 ASP 38 HA -0.13 0.29 0.84 -0.75 4.63 4.87 2x3hA1 ASP 38 HB2 -0.06 0.06 0.18 -0.04 2.71 2.85 2x3hA1 ASP 38 HB3 -0.08 0.16 -0.06 -0.04 2.70 2.68 2x3hA1 ALA 39 H -0.14 0.45 0.06 -0.55 8.40 8.23 2x3hA1 ALA 39 HA -0.04 -0.00 0.21 -0.75 4.34 3.75 2x3hA1 ALA 39 HB3 -0.04 0.06 -0.04 -0.04 1.41 1.35 2x3hA1 THR 40 H -0.04 -0.20 -0.52 -0.55 8.28 6.96 2x3hA1 THR 40 HA -0.02 0.28 0.99 -0.75 4.39 4.89 2x3hA1 THR 40 HB -0.02 -0.01 0.02 -0.04 4.32 4.27 2x3hA1 THR 40 HG23 -0.03 0.08 -0.14 -0.04 1.22 1.10 2x3hA1 THR 41 H -0.03 -0.07 0.08 -0.55 8.28 7.72 2x3hA1 THR 41 HA -0.01 0.11 0.52 -0.75 4.39 4.25 2x3hA1 THR 41 HB -0.02 -0.18 0.10 -0.04 4.32 4.19 2x3hA1 THR 41 HG23 -0.00 0.05 -0.05 -0.04 1.22 1.17 2x3hA1 ASP 42 H 0.01 0.15 0.20 -0.55 8.40 8.20 2x3hA1 ASP 42 HA 0.03 0.18 0.64 -0.75 4.63 4.72 2x3hA1 ASP 42 HB2 0.01 0.11 0.15 -0.04 2.71 2.94 2x3hA1 ASP 42 HB3 0.01 -0.00 0.25 -0.04 2.70 2.92 2x3hA1 ASP 43 H 0.08 0.86 0.37 -0.55 8.40 9.16 2x3hA1 ASP 43 HA 0.06 0.14 0.72 -0.75 4.63 4.81 2x3hA1 ASP 43 HB2 0.18 0.25 0.04 -0.04 2.71 3.14 2x3hA1 ASP 43 HB3 0.18 -0.02 0.13 -0.04 2.70 2.95 2x3hA1 THR 44 H 0.06 0.10 -0.15 -0.55 8.28 7.74 2x3hA1 THR 44 HA 0.08 0.13 0.31 -0.75 4.39 4.16 2x3hA1 THR 44 HB 0.05 0.01 0.09 -0.04 4.32 4.43 2x3hA1 THR 44 HG23 0.07 0.07 -0.10 -0.04 1.22 1.22 2x3hA1 GLU 45 H 0.04 0.12 -0.14 -0.55 8.60 8.07 2x3hA1 GLU 45 HA 0.03 0.10 0.33 -0.75 4.29 3.99 2x3hA1 GLU 45 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 2x3hA1 GLU 45 HB3 0.02 0.07 -0.06 -0.04 1.99 1.98 2x3hA1 GLU 45 HG2 0.02 -0.04 0.03 -0.04 2.34 2.32 2x3hA1 GLU 45 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 2x3hA1 VAL 46 H 0.03 0.10 -0.20 -0.55 8.24 7.62 2x3hA1 VAL 46 HA 0.02 0.09 0.38 -0.75 4.13 3.87 2x3hA1 VAL 46 HB 0.03 -0.00 -0.00 -0.04 2.12 2.10 2x3hA1 VAL 46 HG13 0.02 0.01 -0.26 -0.04 0.97 0.70 2x3hA1 VAL 46 HG23 -0.00 0.00 -0.08 -0.04 0.95 0.82 2x3hA1 ILE 47 H 0.03 0.44 -0.15 -0.55 8.25 8.02 2x3hA1 ILE 47 HA -0.02 0.04 0.42 -0.75 4.18 3.87 2x3hA1 ILE 47 HB 0.04 0.07 0.07 -0.04 1.89 2.02 2x3hA1 ILE 47 HG12 -0.10 0.00 -0.02 -0.04 1.49 1.33 2x3hA1 ILE 47 HG13 0.03 0.01 0.03 -0.04 1.21 1.24 2x3hA1 ILE 47 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.73 2x3hA1 ILE 47 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 2x3hA1 ALA 48 H 0.03 0.63 -0.06 -0.55 8.40 8.45 2x3hA1 ALA 48 HA 0.01 0.03 0.41 -0.75 4.34 4.04 2x3hA1 ALA 48 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 2x3hA1 ALA 49 H 0.02 0.47 -0.18 -0.55 8.40 8.16 2x3hA1 ALA 49 HA 0.02 0.02 0.40 -0.75 4.34 4.03 2x3hA1 ALA 49 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 2x3hA1 SER 50 H 0.01 0.47 -0.15 -0.55 8.46 8.24 2x3hA1 SER 50 HA -0.00 -0.01 0.43 -0.75 4.49 4.16 2x3hA1 SER 50 HB2 -0.01 0.09 0.17 -0.04 3.95 4.15 2x3hA1 SER 50 HB3 -0.02 -0.04 -0.01 -0.04 3.93 3.82 2x3hA1 LEU 51 H 0.02 0.57 -0.10 -0.55 8.37 8.32 2x3hA1 LEU 51 HA 0.06 0.04 0.34 -0.75 4.35 4.04 2x3hA1 LEU 51 HB2 0.05 0.05 0.07 -0.04 1.64 1.78 2x3hA1 LEU 51 HB3 0.18 0.01 0.06 -0.04 1.64 1.85 2x3hA1 LEU 51 HG 0.02 0.12 0.03 -0.04 1.64 1.77 2x3hA1 LEU 51 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.82 2x3hA1 LEU 51 HD23 0.07 -0.02 -0.08 -0.04 0.89 0.81 2x3hA1 ASN 52 H 0.04 0.34 -0.42 -0.55 8.53 7.95 2x3hA1 ASN 52 HA 0.19 0.01 0.84 -0.75 4.76 5.05 2x3hA1 ASN 52 HB2 0.05 0.13 0.17 -0.04 2.88 3.18 2x3hA1 ASN 52 HB3 0.08 -0.11 0.17 -0.04 2.79 2.89 2x3hA1 ASN 52 HD21 0.02 0.39 0.26 -0.04 7.03 7.66 2x3hA1 ASN 52 HD22 0.04 0.38 0.13 -0.04 7.74 8.25 2x3hA1 SER 53 H -0.01 0.36 -0.35 -0.55 8.46 7.92 2x3hA1 SER 53 HA -0.13 0.04 0.69 -0.75 4.49 4.34 2x3hA1 SER 53 HB2 -0.08 -0.18 0.20 -0.04 3.95 3.85 2x3hA1 SER 53 HB3 -0.04 0.08 0.18 -0.04 3.93 4.11 2x3hA1 GLN 54 H -0.19 0.06 0.15 -0.55 8.47 7.94 2x3hA1 GLN 54 HA -0.39 0.26 0.81 -0.75 4.36 4.28 2x3hA1 GLN 54 HB2 -0.17 -0.05 0.08 -0.04 2.15 1.97 2x3hA1 GLN 54 HB3 -0.17 -0.00 0.16 -0.04 2.02 1.96 2x3hA1 GLN 54 HG2 -0.23 -0.04 0.01 -0.04 2.40 2.11 2x3hA1 GLN 54 HG3 -0.92 0.09 -0.06 -0.04 2.39 1.46 2x3hA1 GLN 54 HE21 -0.29 0.12 0.03 -0.04 6.97 6.80 2x3hA1 GLN 54 HE22 -1.71 0.04 -0.19 -0.04 7.69 5.80 2x3hA1 LYS 55 H -0.10 0.01 -0.11 -0.55 8.42 7.67 2x3hA1 LYS 55 HA -0.06 0.11 0.71 -0.75 4.32 4.33 2x3hA1 LYS 55 HB2 -0.05 -0.00 -0.01 -0.04 1.87 1.77 2x3hA1 LYS 55 HB3 -0.05 0.10 0.05 -0.04 1.79 1.85 2x3hA1 LYS 55 HG2 -0.05 0.03 0.02 -0.04 1.46 1.41 2x3hA1 LYS 55 HG3 -0.06 -0.13 -0.00 -0.04 1.46 1.22 2x3hA1 LYS 55 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.60 2x3hA1 LYS 55 HD3 -0.05 0.07 0.02 -0.04 1.68 1.69 2x3hA1 LYS 55 HE2 -0.05 0.02 0.03 -0.04 2.99 2.95 2x3hA1 LYS 55 HE3 -0.05 -0.07 0.02 -0.04 2.99 2.85 2x3hA1 ALA 56 H -0.04 0.08 0.13 -0.55 8.40 8.02 2x3hA1 ALA 56 HA -0.03 0.16 0.67 -0.75 4.34 4.38 2x3hA1 ALA 56 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.37 2x3hA1 VAL 57 H -0.03 0.71 0.34 -0.55 8.24 8.71 2x3hA1 VAL 57 HA -0.03 0.08 0.65 -0.75 4.13 4.07 2x3hA1 VAL 57 HB -0.03 0.02 0.16 -0.04 2.12 2.23 2x3hA1 VAL 57 HG13 -0.05 -0.04 -0.20 -0.04 0.97 0.64 2x3hA1 VAL 57 HG23 -0.02 0.04 -0.21 -0.04 0.95 0.72 2x3hA1 THR 58 H -0.04 0.21 0.13 -0.55 8.28 8.03 2x3hA1 THR 58 HA -0.05 0.27 1.03 -0.75 4.39 4.88 2x3hA1 THR 58 HB -0.03 0.08 0.09 -0.04 4.32 4.43 2x3hA1 THR 58 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.02 2x3hA1 ILE 59 H -0.09 0.56 0.17 -0.55 8.25 8.34 2x3hA1 ILE 59 HA -0.27 0.15 0.93 -0.75 4.18 4.23 2x3hA1 ILE 59 HB -0.21 -0.03 0.10 -0.04 1.89 1.70 2x3hA1 ILE 59 HG12 -0.28 0.05 -0.05 -0.04 1.49 1.17 2x3hA1 ILE 59 HG13 -0.15 -0.07 -0.52 -0.04 1.21 0.43 2x3hA1 ILE 59 HG23 -0.95 -0.02 -0.08 -0.04 0.93 -0.16 2x3hA1 ILE 59 HD13 -0.16 -0.01 -0.08 -0.04 0.88 0.59 2x3hA1 SER 60 H -0.00 0.64 0.25 -0.55 8.46 8.80 2x3hA1 SER 60 HA 0.10 0.06 0.97 -0.75 4.49 4.86 2x3hA1 SER 60 HB2 0.04 -0.09 0.07 -0.04 3.95 3.93 2x3hA1 SER 60 HB3 0.01 -0.07 -0.35 -0.04 3.93 3.49 2x3hA1 ASP 61 H 0.10 0.06 -0.11 -0.55 8.40 7.90 2x3hA1 ASP 61 HA 0.06 0.03 0.31 -0.75 4.63 4.28 2x3hA1 ASP 61 HB2 0.09 0.12 -0.21 -0.04 2.71 2.67 2x3hA1 ASP 61 HB3 0.05 -0.00 0.18 -0.04 2.70 2.88 2x3hA1 GLY 62 H 0.14 0.31 0.01 -0.55 8.43 8.34 2x3hA1 GLY 62 HA2 -0.12 0.06 0.36 -0.51 4.01 3.79 2x3hA1 GLY 62 HA3 -0.38 0.13 0.53 -0.51 4.01 3.77 2x3hA1 VAL 63 H -0.31 0.48 0.12 -0.55 8.24 7.97 2x3hA1 VAL 63 HA 0.03 0.24 0.95 -0.75 4.13 4.60 2x3hA1 VAL 63 HB -0.09 -0.06 0.05 -0.04 2.12 1.97 2x3hA1 VAL 63 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.78 2x3hA1 VAL 63 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.80 2x3hA1 PHE 64 H 0.28 0.83 0.25 -0.55 8.34 9.15 2x3hA1 PHE 64 HA 0.03 -0.08 0.81 -0.75 4.62 4.63 2x3hA1 PHE 64 HB2 0.06 0.09 0.18 -0.04 3.15 3.43 2x3hA1 PHE 64 HB3 0.05 -0.01 -0.01 -0.04 3.06 3.05 2x3hA1 PHE 64 HD2 0.02 0.03 -0.11 -0.04 7.28 7.19 2x3hA1 PHE 64 HE2 0.01 0.03 -0.33 -0.04 7.38 7.05 2x3hA1 PHE 64 HZ 0.01 0.30 -0.20 -0.04 7.32 7.40 2x3hA1 SER 65 H 0.05 0.06 0.14 -0.55 8.46 8.16 2x3hA1 SER 65 HA 0.08 0.37 0.54 -0.75 4.49 4.73 2x3hA1 SER 65 HB2 0.01 0.03 -0.21 -0.04 3.95 3.74 2x3hA1 SER 65 HB3 0.03 0.14 -0.04 -0.04 3.93 4.02 2x3hA1 SER 66 H 0.11 0.68 0.32 -0.55 8.46 9.03 2x3hA1 SER 66 HA 0.12 -0.15 0.76 -0.75 4.49 4.47 2x3hA1 SER 66 HB2 0.22 0.14 -0.09 -0.04 3.95 4.19 2x3hA1 SER 66 HB3 0.17 -0.07 -0.34 -0.04 3.93 3.64 2x3hA1 SER 67 H 0.11 0.01 0.14 -0.55 8.46 8.17 2x3hA1 SER 67 HA 0.13 -0.03 0.68 -0.75 4.49 4.52 2x3hA1 SER 67 HB2 0.08 0.10 0.10 -0.04 3.95 4.18 2x3hA1 SER 67 HB3 0.07 -0.03 0.22 -0.04 3.93 4.15 2x3hA1 GLY 68 H 0.18 0.03 0.19 -0.55 8.43 8.28 2x3hA1 GLY 68 HA2 0.23 0.24 0.51 -0.51 4.01 4.48 2x3hA1 GLY 68 HA3 0.14 0.02 0.39 -0.51 4.01 4.05 2x3hA1 ILE 69 H 0.01 0.71 0.38 -0.55 8.25 8.79 2x3hA1 ILE 69 HA -0.00 0.09 0.89 -0.75 4.18 4.40 2x3hA1 ILE 69 HB -0.12 -0.04 0.04 -0.04 1.89 1.73 2x3hA1 ILE 69 HG12 0.03 -0.03 -0.05 -0.04 1.49 1.40 2x3hA1 ILE 69 HG13 0.09 0.18 -0.60 -0.04 1.21 0.84 2x3hA1 ILE 69 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.66 2x3hA1 ILE 69 HD13 0.03 -0.04 -0.15 -0.04 0.88 0.68 2x3hA1 ASN 70 H -0.05 0.19 0.21 -0.55 8.53 8.34 2x3hA1 ASN 70 HA -0.20 0.39 1.06 -0.75 4.76 5.26 2x3hA1 ASN 70 HB2 -0.06 0.04 0.10 -0.04 2.88 2.93 2x3hA1 ASN 70 HB3 -0.05 -0.05 -0.02 -0.04 2.79 2.63 2x3hA1 ASN 70 HD21 0.00 -0.01 0.00 -0.04 7.03 6.98 2x3hA1 ASN 70 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 2x3hA1 SER 71 H -0.15 0.60 0.42 -0.55 8.46 8.78 2x3hA1 SER 71 HA 0.03 0.06 0.57 -0.75 4.49 4.41 2x3hA1 SER 71 HB2 0.05 0.02 -0.18 -0.04 3.95 3.80 2x3hA1 SER 71 HB3 0.16 0.06 0.02 -0.04 3.93 4.13 2x3hA1 ASN 72 H 0.02 0.19 0.19 -0.55 8.53 8.39 2x3hA1 ASN 72 HA -0.09 0.26 0.84 -0.75 4.76 5.02 2x3hA1 ASN 72 HB2 -0.38 -0.01 0.10 -0.04 2.88 2.54 2x3hA1 ASN 72 HB3 -0.38 0.05 0.17 -0.04 2.79 2.59 2x3hA1 ASN 72 HD21 -0.03 -0.04 0.01 -0.04 7.03 6.93 2x3hA1 ASN 72 HD22 -0.02 0.02 0.06 -0.04 7.74 7.75 2x3hA1 TYR 73 H 0.18 0.09 -0.09 -0.55 8.29 7.92 2x3hA1 TYR 73 HA 0.02 0.16 0.89 -0.75 4.56 4.88 2x3hA1 TYR 73 HB2 0.04 0.27 0.10 -0.04 3.06 3.44 2x3hA1 TYR 73 HB3 0.01 -0.02 0.01 -0.04 2.98 2.94 2x3hA1 TYR 73 HD2 0.01 -0.02 0.01 -0.04 7.15 7.12 2x3hA1 TYR 73 HE2 0.01 -0.04 -0.00 -0.04 6.85 6.78 2x3hA1 CYS 74 H 0.04 0.27 0.02 -0.55 8.50 8.28 2x3hA1 CYS 74 HA -0.19 0.15 0.82 -0.75 4.58 4.60 2x3hA1 CYS 74 HB2 -0.70 0.04 -0.25 -0.04 2.97 2.02 2x3hA1 CYS 74 HB3 -0.30 0.00 0.10 -0.04 2.97 2.74 2x3hA1 ASN 75 H -0.02 0.27 -0.03 -0.55 8.53 8.21 2x3hA1 ASN 75 HA -0.08 0.17 0.68 -0.75 4.76 4.78 2x3hA1 ASN 75 HB2 -0.02 0.05 -0.01 -0.04 2.88 2.86 2x3hA1 ASN 75 HB3 -0.02 0.14 0.14 -0.04 2.79 3.01 2x3hA1 ASN 75 HD21 -0.03 -0.05 -0.03 -0.04 7.03 6.89 2x3hA1 ASN 75 HD22 -0.02 0.08 -0.08 -0.04 7.74 7.68 2x3hA1 LEU 76 H -0.08 0.66 0.28 -0.55 8.37 8.68 2x3hA1 LEU 76 HA -0.04 0.29 1.02 -0.75 4.35 4.86 2x3hA1 LEU 76 HB2 -0.02 0.03 -0.12 -0.04 1.64 1.49 2x3hA1 LEU 76 HB3 -0.06 -0.04 0.13 -0.04 1.64 1.62 2x3hA1 LEU 76 HG -0.05 -0.04 -0.31 -0.04 1.64 1.20 2x3hA1 LEU 76 HD13 -0.06 0.02 -0.11 -0.04 0.93 0.74 2x3hA1 LEU 76 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 2x3hA1 ASP 77 H -0.05 0.63 0.36 -0.55 8.40 8.80 2x3hA1 ASP 77 HA -0.04 0.27 0.96 -0.75 4.63 5.07 2x3hA1 ASP 77 HB2 -0.03 0.02 -0.06 -0.04 2.71 2.60 2x3hA1 ASP 77 HB3 -0.03 0.07 0.12 -0.04 2.70 2.82 2x3hA1 GLY 78 H -0.03 0.55 0.25 -0.55 8.43 8.65 2x3hA1 GLY 78 HA2 -0.03 0.33 0.88 -0.51 4.01 4.67 2x3hA1 GLY 78 HA3 -0.02 0.04 0.55 -0.51 4.01 4.08 2x3hA1 ARG 79 H -0.01 0.09 0.03 -0.55 8.46 8.01 2x3hA1 ARG 79 HA -0.00 0.03 0.34 -0.75 4.34 3.95 2x3hA1 ARG 79 HB2 0.01 0.05 -0.05 -0.04 1.90 1.87 2x3hA1 ARG 79 HB3 0.01 0.01 0.21 -0.04 1.80 1.98 2x3hA1 ARG 79 HG2 -0.00 0.01 -0.01 -0.04 1.67 1.63 2x3hA1 ARG 79 HG3 -0.01 -0.00 -0.22 -0.04 1.67 1.40 2x3hA1 ARG 79 HD2 -0.00 0.05 -0.09 -0.04 3.22 3.13 2x3hA1 ARG 79 HD3 0.01 0.02 -0.10 -0.04 3.22 3.10 2x3hA1 GLY 80 H -0.00 0.57 -0.21 -0.55 8.43 8.24 2x3hA1 GLY 80 HA2 -0.00 -0.01 0.22 -0.51 4.01 3.70 2x3hA1 GLY 80 HA3 0.00 0.05 0.51 -0.51 4.01 4.06 2x3hA1 SER 81 H 0.02 0.43 -0.13 -0.55 8.46 8.23 2x3hA1 SER 81 HA 0.03 0.25 1.05 -0.75 4.49 5.06 2x3hA1 SER 81 HB2 0.04 -0.04 0.17 -0.04 3.95 4.08 2x3hA1 SER 81 HB3 0.03 0.09 -0.06 -0.04 3.93 3.94 2x3hA1 GLY 82 H 0.04 0.43 0.42 -0.55 8.43 8.78 2x3hA1 GLY 82 HA2 0.22 0.04 0.74 -0.51 4.01 4.51 2x3hA1 GLY 82 HA3 0.09 0.37 0.60 -0.51 4.01 4.55 2x3hA1 VAL 83 H 0.26 0.55 0.35 -0.55 8.24 8.85 2x3hA1 VAL 83 HA 0.09 0.20 0.94 -0.75 4.13 4.60 2x3hA1 VAL 83 HB 0.09 -0.10 0.22 -0.04 2.12 2.29 2x3hA1 VAL 83 HG13 0.08 -0.02 -0.27 -0.04 0.97 0.72 2x3hA1 VAL 83 HG23 0.05 0.03 -0.18 -0.04 0.95 0.82 2x3hA1 LEU 84 H 0.11 0.77 0.29 -0.55 8.37 8.99 2x3hA1 LEU 84 HA 0.24 0.12 0.92 -0.75 4.35 4.88 2x3hA1 LEU 84 HB2 0.08 0.00 0.28 -0.04 1.64 1.96 2x3hA1 LEU 84 HB3 0.13 0.03 0.04 -0.04 1.64 1.80 2x3hA1 LEU 84 HG 0.02 -0.00 -0.08 -0.04 1.64 1.53 2x3hA1 LEU 84 HD13 -0.08 0.00 -0.07 -0.04 0.93 0.74 2x3hA1 LEU 84 HD23 0.02 0.01 -0.04 -0.04 0.89 0.83 2x3hA1 SER 85 H 0.23 0.47 0.07 -0.55 8.46 8.68 2x3hA1 SER 85 HA 0.15 0.19 0.86 -0.75 4.49 4.93 2x3hA1 SER 85 HB2 0.08 -0.06 -0.20 -0.04 3.95 3.74 2x3hA1 SER 85 HB3 0.08 -0.11 -0.17 -0.04 3.93 3.69 2x3hA1 HIS 86 H -0.02 0.68 0.25 -0.55 8.41 8.78 2x3hA1 HIS 86 HA -0.84 0.20 0.48 -0.75 4.63 3.72 2x3hA1 HIS 86 HB2 -0.79 0.09 0.19 -0.04 3.26 2.71 2x3hA1 HIS 86 HB3 -0.29 -0.11 0.15 -0.04 3.20 2.91 2x3hA1 HIS 86 HD2 -0.51 0.14 0.18 -0.04 6.97 6.73 2x3hA1 HIS 86 HE1 -0.02 0.28 -0.47 -0.04 7.75 7.49 2x3hA1 ARG 87 H -0.07 0.49 0.18 -0.55 8.46 8.51 2x3hA1 ARG 87 HA -0.09 0.16 0.43 -0.75 4.34 4.08 2x3hA1 ARG 87 HB2 0.01 -0.10 -0.14 -0.04 1.90 1.63 2x3hA1 ARG 87 HB3 -0.02 -0.10 -0.25 -0.04 1.80 1.39 2x3hA1 ARG 87 HG2 -0.04 0.02 -0.07 -0.04 1.67 1.53 2x3hA1 ARG 87 HG3 -0.02 0.08 -0.04 -0.04 1.67 1.64 2x3hA1 ARG 87 HD2 0.02 -0.05 -0.19 -0.04 3.22 2.96 2x3hA1 ARG 87 HD3 0.01 -0.07 -0.08 -0.04 3.22 3.03 2x3hA1 SER 88 H -0.57 0.03 -0.02 -0.55 8.46 7.35 2x3hA1 SER 88 HA -0.18 0.08 0.65 -0.75 4.49 4.29 2x3hA1 SER 88 HB2 -0.54 0.18 0.03 -0.04 3.95 3.58 2x3hA1 SER 88 HB3 -0.15 -0.04 0.17 -0.04 3.93 3.86 2x3hA1 SER 89 H -0.13 0.07 0.17 -0.55 8.46 8.02 2x3hA1 SER 89 HA -0.14 0.52 0.71 -0.75 4.49 4.82 2x3hA1 SER 89 HB2 -0.06 -0.08 0.20 -0.04 3.95 3.97 2x3hA1 SER 89 HB3 -0.08 0.09 0.07 -0.04 3.93 3.96 2x3hA1 THR 90 H -0.12 0.16 -0.09 -0.55 8.28 7.68 2x3hA1 THR 90 HA -0.00 0.14 0.54 -0.75 4.39 4.31 2x3hA1 THR 90 HB -0.02 0.01 -0.14 -0.04 4.32 4.13 2x3hA1 THR 90 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.04 2x3hA1 GLY 91 H 0.05 0.40 0.22 -0.55 8.43 8.56 2x3hA1 GLY 91 HA2 0.06 -0.02 0.38 -0.51 4.01 3.92 2x3hA1 GLY 91 HA3 0.08 0.08 0.44 -0.51 4.01 4.10 2x3hA1 ASN 92 H 0.08 0.04 0.15 -0.55 8.53 8.25 2x3hA1 ASN 92 HA 0.09 0.16 0.56 -0.75 4.76 4.82 2x3hA1 ASN 92 HB2 0.06 -0.00 0.01 -0.04 2.88 2.90 2x3hA1 ASN 92 HB3 0.06 0.09 -0.09 -0.04 2.79 2.80 2x3hA1 ASN 92 HD21 0.05 -0.01 -0.03 -0.04 7.03 6.99 2x3hA1 ASN 92 HD22 0.05 0.05 -0.04 -0.04 7.74 7.77 2x3hA1 TYR 93 H 0.06 0.50 0.20 -0.55 8.29 8.51 2x3hA1 TYR 93 HA -0.47 0.05 0.78 -0.75 4.56 4.16 2x3hA1 TYR 93 HB2 -0.61 -0.02 0.10 -0.04 3.06 2.49 2x3hA1 TYR 93 HB3 -0.17 0.31 0.43 -0.04 2.98 3.50 2x3hA1 TYR 93 HD2 -0.13 -0.04 -0.09 -0.04 7.15 6.84 2x3hA1 TYR 93 HE2 0.06 0.12 -0.18 -0.04 6.85 6.81 2x3hA1 LEU 94 H -0.08 0.67 0.34 -0.55 8.37 8.75 2x3hA1 LEU 94 HA -0.30 0.19 0.81 -0.75 4.35 4.29 2x3hA1 LEU 94 HB2 -0.12 -0.02 0.26 -0.04 1.64 1.72 2x3hA1 LEU 94 HB3 -0.40 0.02 0.02 -0.04 1.64 1.23 2x3hA1 LEU 94 HG -1.01 -0.01 0.01 -0.04 1.64 0.59 2x3hA1 LEU 94 HD13 -0.16 -0.01 -0.04 -0.04 0.93 0.68 2x3hA1 LEU 94 HD23 -0.44 0.01 -0.12 -0.04 0.89 0.30 2x3hA1 VAL 95 H -0.36 0.72 0.38 -0.55 8.24 8.43 2x3hA1 VAL 95 HA -0.12 0.13 1.08 -0.75 4.13 4.46 2x3hA1 VAL 95 HB -0.10 0.01 0.16 -0.04 2.12 2.14 2x3hA1 VAL 95 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 2x3hA1 VAL 95 HG23 -0.00 -0.01 -0.28 -0.04 0.95 0.62 2x3hA1 PHE 96 H 0.02 0.74 0.30 -0.55 8.34 8.85 2x3hA1 PHE 96 HA -0.04 0.32 1.03 -0.75 4.62 5.17 2x3hA1 PHE 96 HB2 -0.06 -0.02 0.20 -0.04 3.15 3.23 2x3hA1 PHE 96 HB3 -0.05 0.05 -0.11 -0.04 3.06 2.91 2x3hA1 PHE 96 HD2 -0.02 0.13 -0.16 -0.04 7.28 7.18 2x3hA1 PHE 96 HE2 -0.03 0.04 -0.04 -0.04 7.38 7.31 2x3hA1 PHE 96 HZ -0.06 -0.04 -0.08 -0.04 7.32 7.10 2x3hA1 ASN 97 H 0.01 0.63 0.26 -0.55 8.53 8.89 2x3hA1 ASN 97 HA -0.04 0.17 0.82 -0.75 4.76 4.95 2x3hA1 ASN 97 HB2 -0.03 -0.03 0.08 -0.04 2.88 2.85 2x3hA1 ASN 97 HB3 -0.03 0.02 0.02 -0.04 2.79 2.76 2x3hA1 ASN 97 HD21 -0.02 -0.05 -0.07 -0.04 7.03 6.85 2x3hA1 ASN 97 HD22 -0.03 -0.01 -0.07 -0.04 7.74 7.59 2x3hA1 ASN 98 H -0.07 0.57 0.09 -0.55 8.53 8.58 2x3hA1 ASN 98 HA -0.06 -0.08 -0.07 -0.75 4.76 3.79 2x3hA1 ASN 98 HB2 -0.06 0.06 -0.24 -0.04 2.88 2.60 2x3hA1 ASN 98 HB3 -0.06 -0.07 0.13 -0.04 2.79 2.76 2x3hA1 ASN 98 HD21 -0.03 0.47 0.17 -0.04 7.03 7.60 2x3hA1 ASN 98 HD22 -0.03 -0.09 -0.05 -0.04 7.74 7.53 2x3hA1 PRO 99 HA -0.11 0.29 0.52 -0.51 4.44 4.62 2x3hA1 PRO 99 HB2 -0.07 0.17 -0.17 -0.04 2.28 2.17 2x3hA1 PRO 99 HB3 -0.05 -0.03 -0.16 -0.04 2.02 1.74 2x3hA1 PRO 99 HG2 -0.06 -0.13 -0.01 -0.04 2.03 1.80 2x3hA1 PRO 99 HG3 -0.05 -0.02 -0.12 -0.04 2.03 1.80 2x3hA1 PRO 99 HD2 -0.04 0.30 -0.15 -0.04 3.68 3.76 2x3hA1 PRO 99 HD3 0.02 0.02 -0.69 -0.04 3.65 2.96 2x3hA1 ARG 100 H -0.08 0.22 0.25 -0.55 8.46 8.29 2x3hA1 ARG 100 HA -0.03 -0.02 0.82 -0.75 4.34 4.36 2x3hA1 ARG 100 HB2 -0.04 0.04 0.15 -0.04 1.90 2.00 2x3hA1 ARG 100 HB3 -0.02 0.00 0.29 -0.04 1.80 2.04 2x3hA1 ARG 100 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 2x3hA1 ARG 100 HG3 -0.01 0.01 -0.09 -0.04 1.67 1.54 2x3hA1 ARG 100 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.16 2x3hA1 ARG 100 HD3 -0.02 0.03 0.03 -0.04 3.22 3.22 2x3hA1 THR 101 H -0.03 0.40 0.07 -0.55 8.28 8.17 2x3hA1 THR 101 HA -0.03 0.27 0.37 -0.75 4.39 4.25 2x3hA1 THR 101 HB -0.02 -0.04 0.23 -0.04 4.32 4.45 2x3hA1 THR 101 HG23 -0.01 -0.05 -0.14 -0.04 1.22 0.99 2x3hA1 GLY 102 H -0.04 0.40 0.35 -0.55 8.43 8.60 2x3hA1 GLY 102 HA2 -0.05 0.13 0.38 -0.51 4.01 3.96 2x3hA1 GLY 102 HA3 -0.10 0.02 0.55 -0.51 4.01 3.97 2x3hA1 ARG 103 H -0.11 0.70 0.34 -0.55 8.46 8.84 2x3hA1 ARG 103 HA -0.07 0.28 0.89 -0.75 4.34 4.69 2x3hA1 ARG 103 HB2 -0.04 0.04 0.01 -0.04 1.90 1.87 2x3hA1 ARG 103 HB3 -0.05 -0.05 0.14 -0.04 1.80 1.79 2x3hA1 ARG 103 HG2 -0.04 -0.05 -0.10 -0.04 1.67 1.44 2x3hA1 ARG 103 HG3 -0.05 0.04 -0.21 -0.04 1.67 1.41 2x3hA1 ARG 103 HD2 -0.03 0.04 0.03 -0.04 3.22 3.22 2x3hA1 ARG 103 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 2x3hA1 LEU 104 H -0.08 0.70 0.38 -0.55 8.37 8.82 2x3hA1 LEU 104 HA -0.10 0.20 0.84 -0.75 4.35 4.54 2x3hA1 LEU 104 HB2 -0.22 0.02 -0.02 -0.04 1.64 1.38 2x3hA1 LEU 104 HB3 -0.08 -0.06 0.18 -0.04 1.64 1.64 2x3hA1 LEU 104 HG -0.05 -0.02 -0.24 -0.04 1.64 1.28 2x3hA1 LEU 104 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 2x3hA1 LEU 104 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.77 2x3hA1 SER 105 H -0.06 0.59 0.29 -0.55 8.46 8.74 2x3hA1 SER 105 HA -0.04 0.37 1.15 -0.75 4.49 5.21 2x3hA1 SER 105 HB2 -0.03 0.01 0.09 -0.04 3.95 3.98 2x3hA1 SER 105 HB3 -0.03 -0.01 -0.21 -0.04 3.93 3.63 2x3hA1 ASN 106 H -0.03 0.59 0.36 -0.55 8.53 8.90 2x3hA1 ASN 106 HA -0.03 0.28 0.56 -0.75 4.76 4.82 2x3hA1 ASN 106 HB2 -0.02 -0.16 0.05 -0.04 2.88 2.71 2x3hA1 ASN 106 HB3 -0.01 -0.06 0.18 -0.04 2.79 2.86 2x3hA1 ASN 106 HD21 -0.01 0.06 -0.03 -0.04 7.03 7.01 2x3hA1 ASN 106 HD22 -0.02 -0.08 -0.03 -0.04 7.74 7.57 2x3hA1 ILE 107 H -0.06 0.39 0.23 -0.55 8.25 8.26 2x3hA1 ILE 107 HA -0.02 0.16 0.91 -0.75 4.18 4.48 2x3hA1 ILE 107 HB -0.04 0.00 -0.31 -0.04 1.89 1.50 2x3hA1 ILE 107 HG12 -0.02 0.09 -0.07 -0.04 1.49 1.44 2x3hA1 ILE 107 HG13 -0.00 0.13 0.14 -0.04 1.21 1.44 2x3hA1 ILE 107 HG23 -0.08 -0.02 -0.31 -0.04 0.93 0.47 2x3hA1 ILE 107 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.65 2x3hA1 THR 108 H -0.01 0.57 0.33 -0.55 8.28 8.62 2x3hA1 THR 108 HA -0.12 0.28 1.11 -0.75 4.39 4.90 2x3hA1 THR 108 HB 0.02 0.01 0.19 -0.04 4.32 4.50 2x3hA1 THR 108 HG23 0.02 -0.00 -0.17 -0.04 1.22 1.03 2x3hA1 VAL 109 H -0.15 0.68 0.35 -0.55 8.24 8.57 2x3hA1 VAL 109 HA 0.12 0.19 0.99 -0.75 4.13 4.67 2x3hA1 VAL 109 HB 0.03 -0.04 0.15 -0.04 2.12 2.21 2x3hA1 VAL 109 HG13 0.29 0.01 -0.10 -0.04 0.97 1.13 2x3hA1 VAL 109 HG23 -0.07 -0.01 -0.19 -0.04 0.95 0.64 2x3hA1 GLU 110 H 0.21 0.76 0.29 -0.55 8.60 9.31 2x3hA1 GLU 110 HA 0.14 0.17 0.97 -0.75 4.29 4.81 2x3hA1 GLU 110 HB2 0.09 -0.08 -0.11 -0.04 2.09 1.95 2x3hA1 GLU 110 HB3 0.11 -0.06 0.03 -0.04 1.99 2.03 2x3hA1 GLU 110 HG2 0.06 0.22 -0.28 -0.04 2.34 2.29 2x3hA1 GLU 110 HG3 0.06 -0.04 -0.10 -0.04 2.34 2.21 2x3hA1 SER 111 H 0.11 0.51 0.24 -0.55 8.46 8.78 2x3hA1 SER 111 HA 0.11 0.09 0.81 -0.75 4.49 4.74 2x3hA1 SER 111 HB2 0.15 -0.04 -0.03 -0.04 3.95 3.99 2x3hA1 SER 111 HB3 0.08 0.24 0.03 -0.04 3.93 4.23 2x3hA1 ASN 112 H 0.02 0.15 -0.02 -0.55 8.53 8.13 2x3hA1 ASN 112 HA -0.02 0.12 0.59 -0.75 4.76 4.69 2x3hA1 ASN 112 HB2 -0.10 0.26 0.01 -0.04 2.88 3.01 2x3hA1 ASN 112 HB3 -0.06 -0.07 0.10 -0.04 2.79 2.71 2x3hA1 ASN 112 HD21 0.00 -0.16 -0.26 -0.04 7.03 6.57 2x3hA1 ASN 112 HD22 -0.03 0.49 -0.21 -0.04 7.74 7.94 2x3hA1 LYS 113 H -0.02 0.12 -0.06 -0.55 8.42 7.91 2x3hA1 LYS 113 HA -0.04 0.16 0.32 -0.75 4.32 4.00 2x3hA1 LYS 113 HB2 -0.03 -0.00 -0.01 -0.04 1.87 1.79 2x3hA1 LYS 113 HB3 -0.02 -0.08 0.01 -0.04 1.79 1.66 2x3hA1 LYS 113 HG2 0.02 0.01 -0.19 -0.04 1.46 1.26 2x3hA1 LYS 113 HG3 0.04 -0.09 -0.10 -0.04 1.46 1.27 2x3hA1 LYS 113 HD2 0.01 -0.02 -0.19 -0.04 1.69 1.45 2x3hA1 LYS 113 HD3 0.01 -0.00 -0.20 -0.04 1.68 1.45 2x3hA1 LYS 113 HE2 0.06 -0.10 -0.47 -0.04 2.99 2.44 2x3hA1 LYS 113 HE3 0.08 -0.09 -0.21 -0.04 2.99 2.74 2x3hA1 ALA 114 H -0.04 0.56 0.37 -0.55 8.40 8.74 2x3hA1 ALA 114 HA -0.04 0.12 0.52 -0.75 4.34 4.18 2x3hA1 ALA 114 HB3 -0.03 -0.03 0.13 -0.04 1.41 1.44 2x3hA1 THR 115 H -0.03 0.13 -0.00 -0.55 8.28 7.83 2x3hA1 THR 115 HA -0.03 0.31 0.95 -0.75 4.39 4.86 2x3hA1 THR 115 HB -0.02 0.01 0.11 -0.04 4.32 4.37 2x3hA1 THR 115 HG23 -0.02 0.04 -0.20 -0.04 1.22 1.00 2x3hA1 ASP 116 H -0.03 0.21 0.13 -0.55 8.40 8.16 2x3hA1 ASP 116 HA -0.07 0.13 0.56 -0.75 4.63 4.49 2x3hA1 ASP 116 HB2 -0.03 -0.02 0.12 -0.04 2.71 2.73 2x3hA1 ASP 116 HB3 -0.03 0.10 0.19 -0.04 2.70 2.92 2x3hA1 THR 117 H -0.02 -0.02 -0.48 -0.55 8.28 7.21 2x3hA1 THR 117 HA -0.01 0.24 0.81 -0.75 4.39 4.68 2x3hA1 THR 117 HB -0.01 0.01 0.14 -0.04 4.32 4.42 2x3hA1 THR 117 HG23 -0.02 0.00 -0.15 -0.04 1.22 1.01 2x3hA1 THR 118 H -0.01 0.33 -0.15 -0.55 8.28 7.89 2x3hA1 THR 118 HA -0.00 0.04 0.57 -0.75 4.39 4.24 2x3hA1 THR 118 HB -0.01 0.14 0.12 -0.04 4.32 4.53 2x3hA1 THR 118 HG23 0.00 0.08 0.04 -0.04 1.22 1.30 2x3hA1 GLN 119 H 0.01 0.06 0.24 -0.55 8.47 8.24 2x3hA1 GLN 119 HA 0.02 0.30 0.70 -0.75 4.36 4.63 2x3hA1 GLN 119 HB2 0.01 0.03 0.07 -0.04 2.15 2.22 2x3hA1 GLN 119 HB3 0.02 -0.07 0.16 -0.04 2.02 2.09 2x3hA1 GLN 119 HG2 0.02 -0.03 -0.06 -0.04 2.40 2.29 2x3hA1 GLN 119 HG3 0.03 -0.03 -0.34 -0.04 2.39 2.01 2x3hA1 GLN 119 HE21 0.05 -0.03 -0.16 -0.04 6.97 6.80 2x3hA1 GLN 119 HE22 0.04 -0.08 -0.15 -0.04 7.69 7.47 2x3hA1 GLY 120 H 0.05 0.61 0.22 -0.55 8.43 8.76 2x3hA1 GLY 120 HA2 0.07 -0.17 0.12 -0.51 4.01 3.52 2x3hA1 GLY 120 HA3 0.09 0.25 0.29 -0.51 4.01 4.12 2x3hA1 GLN 121 H 0.09 0.04 0.05 -0.55 8.47 8.11 2x3hA1 GLN 121 HA 0.12 0.18 0.85 -0.75 4.36 4.76 2x3hA1 GLN 121 HB2 0.10 -0.02 -0.19 -0.04 2.15 2.01 2x3hA1 GLN 121 HB3 0.13 0.09 -0.09 -0.04 2.02 2.11 2x3hA1 GLN 121 HG2 0.09 -0.05 -0.01 -0.04 2.40 2.39 2x3hA1 GLN 121 HG3 0.13 0.04 -0.08 -0.04 2.39 2.44 2x3hA1 GLN 121 HE21 0.12 0.00 -0.09 -0.04 6.97 6.96 2x3hA1 GLN 121 HE22 0.04 0.03 -0.08 -0.04 7.69 7.63 2x3hA1 GLN 122 H 0.09 0.59 0.27 -0.55 8.47 8.88 2x3hA1 GLN 122 HA 0.18 0.04 0.65 -0.75 4.36 4.47 2x3hA1 GLN 122 HB2 0.10 0.26 0.38 -0.04 2.15 2.85 2x3hA1 GLN 122 HB3 0.34 -0.05 0.04 -0.04 2.02 2.31 2x3hA1 GLN 122 HG2 0.20 -0.02 -0.09 -0.04 2.40 2.45 2x3hA1 GLN 122 HG3 0.14 0.06 -0.03 -0.04 2.39 2.52 2x3hA1 GLN 122 HE21 0.30 0.09 0.02 -0.04 6.97 7.34 2x3hA1 GLN 122 HE22 0.26 -0.05 -0.23 -0.04 7.69 7.63 2x3hA1 VAL 123 H 0.09 0.60 0.24 -0.55 8.24 8.62 2x3hA1 VAL 123 HA 0.10 0.26 1.00 -0.75 4.13 4.74 2x3hA1 VAL 123 HB 0.25 -0.00 0.20 -0.04 2.12 2.52 2x3hA1 VAL 123 HG13 0.26 -0.01 -0.21 -0.04 0.97 0.97 2x3hA1 VAL 123 HG23 0.29 -0.01 -0.12 -0.04 0.95 1.07 2x3hA1 SER 124 H 0.07 0.73 0.30 -0.55 8.46 9.02 2x3hA1 SER 124 HA 0.09 0.23 1.02 -0.75 4.49 5.07 2x3hA1 SER 124 HB2 0.06 -0.04 0.18 -0.04 3.95 4.12 2x3hA1 SER 124 HB3 0.15 0.01 -0.06 -0.04 3.93 3.99 2x3hA1 LEU 125 H -0.02 0.72 0.32 -0.55 8.37 8.84 2x3hA1 LEU 125 HA 0.02 0.23 0.90 -0.75 4.35 4.75 2x3hA1 LEU 125 HB2 -0.09 -0.15 0.27 -0.04 1.64 1.64 2x3hA1 LEU 125 HB3 -0.07 0.16 0.05 -0.04 1.64 1.74 2x3hA1 LEU 125 HG 0.02 -0.04 -0.17 -0.04 1.64 1.40 2x3hA1 LEU 125 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.68 2x3hA1 LEU 125 HD23 0.01 0.04 -0.12 -0.04 0.89 0.78 2x3hA1 ALA 126 H -0.14 0.59 0.04 -0.55 8.40 8.34 2x3hA1 ALA 126 HA -1.29 -0.00 0.57 -0.75 4.34 2.87 2x3hA1 ALA 126 HB3 -0.10 -0.02 0.06 -0.04 1.41 1.31 2x3hA1 GLY 127 H -0.40 0.55 0.24 -0.55 8.43 8.26 2x3hA1 GLY 127 HA2 -0.11 0.08 0.42 -0.51 4.01 3.89 2x3hA1 GLY 127 HA3 -0.10 0.05 0.74 -0.51 4.01 4.19 2x3hA1 GLY 128 H -0.06 0.20 0.05 -0.55 8.43 8.08 2x3hA1 GLY 128 HA2 -0.06 0.22 0.17 -0.51 4.01 3.84 2x3hA1 GLY 128 HA3 -0.06 0.10 0.63 -0.51 4.01 4.17 2x3hA1 SER 129 H -0.04 0.67 0.24 -0.55 8.46 8.78 2x3hA1 SER 129 HA -0.03 0.22 0.95 -0.75 4.49 4.87 2x3hA1 SER 129 HB2 -0.02 0.03 0.11 -0.04 3.95 4.03 2x3hA1 SER 129 HB3 -0.02 0.01 0.04 -0.04 3.93 3.91 2x3hA1 ASP 130 H -0.02 0.54 0.19 -0.55 8.40 8.56 2x3hA1 ASP 130 HA -0.02 0.30 0.34 -0.75 4.63 4.50 2x3hA1 ASP 130 HB2 -0.02 0.02 -0.25 -0.04 2.71 2.42 2x3hA1 ASP 130 HB3 -0.02 -0.02 0.23 -0.04 2.70 2.86 2x3hA1 VAL 131 H -0.04 0.01 -0.35 -0.55 8.24 7.32 2x3hA1 VAL 131 HA -0.06 0.23 0.86 -0.75 4.13 4.41 2x3hA1 VAL 131 HB -0.06 -0.10 -0.12 -0.04 2.12 1.79 2x3hA1 VAL 131 HG13 -0.11 -0.02 -0.36 -0.04 0.97 0.44 2x3hA1 VAL 131 HG23 -0.07 0.03 -0.39 -0.04 0.95 0.48 2x3hA1 THR 132 H -0.05 0.69 0.27 -0.55 8.28 8.64 2x3hA1 THR 132 HA -0.02 0.27 1.15 -0.75 4.39 5.03 2x3hA1 THR 132 HB -0.03 0.01 0.27 -0.04 4.32 4.53 2x3hA1 THR 132 HG23 -0.02 -0.02 -0.12 -0.04 1.22 1.03 2x3hA1 VAL 133 H -0.01 0.71 0.40 -0.55 8.24 8.79 2x3hA1 VAL 133 HA -0.03 0.25 1.07 -0.75 4.13 4.67 2x3hA1 VAL 133 HB 0.03 -0.08 0.20 -0.04 2.12 2.23 2x3hA1 VAL 133 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.90 2x3hA1 VAL 133 HG23 -0.01 -0.00 -0.19 -0.04 0.95 0.70 2x3hA1 SER 134 H -0.02 0.66 0.37 -0.55 8.46 8.92 2x3hA1 SER 134 HA 0.01 0.46 1.26 -0.75 4.49 5.47 2x3hA1 SER 134 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.94 2x3hA1 SER 134 HB3 -0.01 0.00 -0.18 -0.04 3.93 3.70 2x3hA1 ASP 135 H 0.01 0.58 0.51 -0.55 8.40 8.95 2x3hA1 ASP 135 HA 0.00 0.24 0.58 -0.75 4.63 4.70 2x3hA1 ASP 135 HB2 -0.01 -0.01 -0.00 -0.04 2.71 2.65 2x3hA1 ASP 135 HB3 -0.01 -0.04 0.31 -0.04 2.70 2.92 2x3hA1 VAL 136 H -0.01 0.30 0.09 -0.55 8.24 8.06 2x3hA1 VAL 136 HA -0.13 0.23 1.08 -0.75 4.13 4.55 2x3hA1 VAL 136 HB -0.09 -0.05 -0.01 -0.04 2.12 1.93 2x3hA1 VAL 136 HG13 -0.70 0.01 -0.22 -0.04 0.97 0.03 2x3hA1 VAL 136 HG23 -0.07 -0.02 -0.28 -0.04 0.95 0.54 2x3hA1 ASN 137 H -0.18 0.58 0.37 -0.55 8.53 8.76 2x3hA1 ASN 137 HA -0.02 0.14 1.10 -0.75 4.76 5.22 2x3hA1 ASN 137 HB2 -0.04 -0.03 0.13 -0.04 2.88 2.90 2x3hA1 ASN 137 HB3 0.01 0.01 -0.04 -0.04 2.79 2.73 2x3hA1 ASN 137 HD21 -0.00 0.01 -0.09 -0.04 7.03 6.90 2x3hA1 ASN 137 HD22 -0.01 0.01 -0.08 -0.04 7.74 7.62 2x3hA1 PHE 138 H 0.22 0.74 0.34 -0.55 8.34 9.10 2x3hA1 PHE 138 HA 0.10 0.25 1.04 -0.75 4.62 5.26 2x3hA1 PHE 138 HB2 0.16 -0.03 0.36 -0.04 3.15 3.60 2x3hA1 PHE 138 HB3 0.16 0.01 0.11 -0.04 3.06 3.29 2x3hA1 PHE 138 HD2 0.11 0.12 0.03 -0.04 7.28 7.49 2x3hA1 PHE 138 HE2 0.07 -0.01 -0.10 -0.04 7.38 7.30 2x3hA1 PHE 138 HZ 0.05 -0.02 -0.13 -0.04 7.32 7.19 2x3hA1 SER 139 H 0.18 0.68 0.38 -0.55 8.46 9.16 2x3hA1 SER 139 HA 0.12 0.14 1.04 -0.75 4.49 5.03 2x3hA1 SER 139 HB2 0.06 -0.01 0.04 -0.04 3.95 4.00 2x3hA1 SER 139 HB3 0.07 -0.00 -0.16 -0.04 3.93 3.80 2x3hA1 ASN 140 H 0.04 0.15 0.20 -0.55 8.53 8.37 2x3hA1 ASN 140 HA -0.02 0.03 0.32 -0.75 4.76 4.33 2x3hA1 ASN 140 HB2 0.02 -0.09 -0.11 -0.04 2.88 2.66 2x3hA1 ASN 140 HB3 0.03 0.18 0.21 -0.04 2.79 3.17 2x3hA1 ASN 140 HD21 -0.02 -0.06 0.00 -0.04 7.03 6.90 2x3hA1 ASN 140 HD22 -0.00 0.51 0.17 -0.04 7.74 8.38 2x3hA1 VAL 141 H 0.01 0.33 -0.06 -0.55 8.24 7.97 2x3hA1 VAL 141 HA 0.04 0.07 0.40 -0.75 4.13 3.88 2x3hA1 VAL 141 HB 0.01 -0.06 -0.13 -0.04 2.12 1.90 2x3hA1 VAL 141 HG13 0.26 0.02 -0.19 -0.04 0.97 1.02 2x3hA1 VAL 141 HG23 0.22 -0.00 -0.22 -0.04 0.95 0.91 2x3hA1 LYS 142 H -0.04 0.24 0.14 -0.55 8.42 8.21 2x3hA1 LYS 142 HA -0.75 0.21 0.75 -0.75 4.32 3.78 2x3hA1 LYS 142 HB2 -0.10 -0.04 -0.10 -0.04 1.87 1.58 2x3hA1 LYS 142 HB3 -0.17 -0.08 0.04 -0.04 1.79 1.54 2x3hA1 LYS 142 HG2 -0.28 0.08 -0.12 -0.04 1.46 1.09 2x3hA1 LYS 142 HG3 -0.17 0.03 -0.75 -0.04 1.46 0.53 2x3hA1 LYS 142 HD2 -0.08 0.02 -0.18 -0.04 1.69 1.41 2x3hA1 LYS 142 HD3 -0.10 -0.07 -0.20 -0.04 1.68 1.26 2x3hA1 LYS 142 HE2 -0.10 -0.07 -0.15 -0.04 2.99 2.62 2x3hA1 LYS 142 HE3 -0.08 0.03 -0.16 -0.04 2.99 2.75 2x3hA1 GLY 143 H -0.11 0.13 0.14 -0.55 8.43 8.04 2x3hA1 GLY 143 HA2 0.01 0.20 0.00 -0.51 4.01 3.71 2x3hA1 GLY 143 HA3 0.01 0.21 0.20 -0.51 4.01 3.91 2x3hA1 THR 144 H 0.02 0.31 -0.08 -0.55 8.28 7.98 2x3hA1 THR 144 HA -0.02 0.20 0.76 -0.75 4.39 4.57 2x3hA1 THR 144 HB -0.01 0.05 0.09 -0.04 4.32 4.41 2x3hA1 THR 144 HG23 -0.01 -0.05 -0.12 -0.04 1.22 1.00 2x3hA1 GLY 145 H -0.18 0.53 0.39 -0.55 8.43 8.62 2x3hA1 GLY 145 HA2 0.00 -0.07 0.26 -0.51 4.01 3.70 2x3hA1 GLY 145 HA3 0.03 0.23 0.71 -0.51 4.01 4.47 2x3hA1 PHE 146 H 0.21 0.14 0.12 -0.55 8.34 8.26 2x3hA1 PHE 146 HA 0.05 0.39 0.93 -0.75 4.62 5.23 2x3hA1 PHE 146 HB2 -0.03 -0.07 -0.19 -0.04 3.15 2.83 2x3hA1 PHE 146 HB3 -0.07 0.15 -0.26 -0.04 3.06 2.84 2x3hA1 PHE 146 HD2 -0.05 -0.01 -0.42 -0.04 7.28 6.75 2x3hA1 PHE 146 HE2 -0.12 0.02 -0.29 -0.04 7.38 6.95 2x3hA1 PHE 146 HZ -0.75 -0.01 -0.28 -0.04 7.32 6.24 2x3hA1 SER 147 H 0.06 0.45 0.36 -0.55 8.46 8.78 2x3hA1 SER 147 HA -0.12 -0.00 0.69 -0.75 4.49 4.30 2x3hA1 SER 147 HB2 -0.37 0.11 0.26 -0.04 3.95 3.91 2x3hA1 SER 147 HB3 -1.34 -0.03 0.07 -0.04 3.93 2.59 2x3hA1 LEU 148 H -0.17 0.68 0.22 -0.55 8.37 8.56 2x3hA1 LEU 148 HA -0.06 0.32 0.94 -0.75 4.35 4.79 2x3hA1 LEU 148 HB2 -0.20 0.02 -0.12 -0.04 1.64 1.29 2x3hA1 LEU 148 HB3 -0.12 -0.06 0.10 -0.04 1.64 1.52 2x3hA1 LEU 148 HG -0.00 -0.03 -0.30 -0.04 1.64 1.27 2x3hA1 LEU 148 HD13 0.11 0.04 -0.10 -0.04 0.93 0.94 2x3hA1 LEU 148 HD23 0.11 -0.01 -0.10 -0.04 0.89 0.84 2x3hA1 ILE 149 H 0.03 0.67 0.30 -0.55 8.25 8.70 2x3hA1 ILE 149 HA -0.11 0.26 1.10 -0.75 4.18 4.68 2x3hA1 ILE 149 HB -0.11 -0.06 -0.16 -0.04 1.89 1.52 2x3hA1 ILE 149 HG12 0.20 0.02 -0.43 -0.04 1.49 1.24 2x3hA1 ILE 149 HG13 -0.23 0.02 -0.05 -0.04 1.21 0.91 2x3hA1 ILE 149 HG23 0.14 -0.00 -0.03 -0.04 0.93 1.00 2x3hA1 ILE 149 HD13 -0.14 -0.02 -0.15 -0.04 0.88 0.53 2x3hA1 ALA 150 H -0.06 0.63 0.38 -0.55 8.40 8.81 2x3hA1 ALA 150 HA -0.12 0.30 1.04 -0.75 4.34 4.80 2x3hA1 ALA 150 HB3 -0.05 -0.02 0.07 -0.04 1.41 1.37 2x3hA1 TYR 151 H -0.39 0.61 0.37 -0.55 8.29 8.32 2x3hA1 TYR 151 HA -0.06 0.31 0.78 -0.75 4.56 4.84 2x3hA1 TYR 151 HB2 -0.06 0.07 0.10 -0.04 3.06 3.13 2x3hA1 TYR 151 HB3 -0.09 -0.06 -0.14 -0.04 2.98 2.65 2x3hA1 TYR 151 HD2 -0.05 0.15 -0.31 -0.04 7.15 6.89 2x3hA1 TYR 151 HE2 -0.01 -0.01 -0.13 -0.04 6.85 6.66 2x3hA1 PRO 152 HA -0.00 0.31 0.45 -0.51 4.44 4.69 2x3hA1 PRO 152 HB2 0.05 -0.03 -0.16 -0.04 2.28 2.10 2x3hA1 PRO 152 HB3 0.02 0.06 -0.54 -0.04 2.02 1.52 2x3hA1 PRO 152 HG2 0.03 -0.04 -0.02 -0.04 2.03 1.95 2x3hA1 PRO 152 HG3 0.02 0.13 -0.02 -0.04 2.03 2.11 2x3hA1 PRO 152 HD2 0.13 0.01 0.14 -0.04 3.68 3.92 2x3hA1 PRO 152 HD3 0.08 0.32 0.19 -0.04 3.65 4.20 2x3hA1 ASN 153 H -0.01 0.23 0.07 -0.55 8.53 8.27 2x3hA1 ASN 153 HA 0.06 0.12 0.61 -0.75 4.76 4.80 2x3hA1 ASN 153 HB2 -0.05 -0.04 -0.54 -0.04 2.88 2.21 2x3hA1 ASN 153 HB3 -0.06 0.12 -0.24 -0.04 2.79 2.57 2x3hA1 ASN 153 HD21 0.01 -0.07 0.01 -0.04 7.03 6.93 2x3hA1 ASN 153 HD22 -0.05 0.38 0.09 -0.04 7.74 8.12 2x3hA1 ASP 154 H 0.00 0.11 0.04 -0.55 8.40 8.01 2x3hA1 ASP 154 HA 0.03 0.11 -0.28 -0.75 4.63 3.73 2x3hA1 ASP 154 HB2 0.02 0.03 0.06 -0.04 2.71 2.77 2x3hA1 ASP 154 HB3 0.03 0.08 -0.09 -0.04 2.70 2.68 2x3hA1 ALA 155 H -0.01 0.12 -0.06 -0.55 8.40 7.91 2x3hA1 ALA 155 HA 0.00 0.19 0.79 -0.75 4.34 4.57 2x3hA1 ALA 155 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 2x3hA1 PRO 156 HA -0.00 0.10 0.39 -0.51 4.44 4.41 2x3hA1 PRO 156 HB2 0.01 -0.05 -0.00 -0.04 2.28 2.20 2x3hA1 PRO 156 HB3 0.01 0.34 0.16 -0.04 2.02 2.49 2x3hA1 PRO 156 HG2 0.01 -0.01 0.08 -0.04 2.03 2.08 2x3hA1 PRO 156 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2x3hA1 PRO 156 HD2 0.00 0.06 0.19 -0.04 3.68 3.89 2x3hA1 PRO 156 HD3 0.01 0.13 0.24 -0.04 3.65 3.98 2x3hA1 PRO 157 HA -0.04 0.34 0.67 -0.51 4.44 4.91 2x3hA1 PRO 157 HB2 -0.03 -0.12 -0.08 -0.04 2.28 2.01 2x3hA1 PRO 157 HB3 -0.05 0.04 -0.03 -0.04 2.02 1.93 2x3hA1 PRO 157 HG2 -0.04 0.02 -0.33 -0.04 2.03 1.64 2x3hA1 PRO 157 HG3 -0.08 0.13 -0.16 -0.04 2.03 1.88 2x3hA1 PRO 157 HD2 -0.01 0.18 -0.15 -0.04 3.68 3.66 2x3hA1 PRO 157 HD3 -0.01 0.08 -0.15 -0.04 3.65 3.53 2x3hA1 ASP 158 H -0.02 0.43 0.31 -0.55 8.40 8.57 2x3hA1 ASP 158 HA 0.01 0.30 0.92 -0.75 4.63 5.09 2x3hA1 ASP 158 HB2 -0.00 0.15 -0.25 -0.04 2.71 2.56 2x3hA1 ASP 158 HB3 -0.01 -0.06 0.13 -0.04 2.70 2.73 2x3hA1 GLY 159 H 0.01 0.51 0.15 -0.55 8.43 8.56 2x3hA1 GLY 159 HA2 -0.00 0.36 0.51 -0.51 4.01 4.36 2x3hA1 GLY 159 HA3 -0.01 -0.02 0.48 -0.51 4.01 3.95 2x3hA1 LEU 160 H -0.01 0.03 -0.17 -0.55 8.37 7.68 2x3hA1 LEU 160 HA -0.02 0.17 0.49 -0.75 4.35 4.24 2x3hA1 LEU 160 HB2 -0.01 -0.09 -0.06 -0.04 1.64 1.44 2x3hA1 LEU 160 HB3 -0.02 0.08 -0.05 -0.04 1.64 1.61 2x3hA1 LEU 160 HG -0.02 -0.06 -0.23 -0.04 1.64 1.29 2x3hA1 LEU 160 HD13 -0.03 0.00 -0.13 -0.04 0.93 0.73 2x3hA1 LEU 160 HD23 -0.04 0.01 -0.24 -0.04 0.89 0.58 2x3hA1 MET 161 H -0.02 0.65 0.35 -0.55 8.47 8.91 2x3hA1 MET 161 HA -0.00 0.18 0.90 -0.75 4.52 4.84 2x3hA1 MET 161 HB2 -0.01 -0.03 0.20 -0.04 2.15 2.27 2x3hA1 MET 161 HB3 -0.00 -0.03 0.03 -0.04 2.03 1.99 2x3hA1 MET 161 HG2 -0.00 -0.02 0.04 -0.04 2.63 2.61 2x3hA1 MET 161 HG3 -0.01 0.11 -0.28 -0.04 2.56 2.34 2x3hA1 MET 161 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.03 2x3hA1 ILE 162 H 0.01 0.79 0.28 -0.55 8.25 8.78 2x3hA1 ILE 162 HA 0.02 0.25 1.07 -0.75 4.18 4.77 2x3hA1 ILE 162 HB 0.01 -0.00 0.23 -0.04 1.89 2.09 2x3hA1 ILE 162 HG12 0.02 0.03 -0.07 -0.04 1.49 1.42 2x3hA1 ILE 162 HG13 -0.00 -0.06 -0.37 -0.04 1.21 0.74 2x3hA1 ILE 162 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.80 2x3hA1 ILE 162 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.68 2x3hA1 LYS 163 H 0.02 0.77 0.41 -0.55 8.42 9.07 2x3hA1 LYS 163 HA 0.02 0.39 1.17 -0.75 4.32 5.15 2x3hA1 LYS 163 HB2 0.01 -0.01 0.05 -0.04 1.87 1.88 2x3hA1 LYS 163 HB3 0.01 -0.02 -0.16 -0.04 1.79 1.58 2x3hA1 LYS 163 HG2 0.01 0.09 -0.03 -0.04 1.46 1.48 2x3hA1 LYS 163 HG3 0.01 -0.06 -0.01 -0.04 1.46 1.36 2x3hA1 LYS 163 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.58 2x3hA1 LYS 163 HD3 0.00 -0.01 -0.14 -0.04 1.68 1.49 2x3hA1 LYS 163 HE2 -0.00 0.03 -0.08 -0.04 2.99 2.89 2x3hA1 LYS 163 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.85 2x3hA1 GLY 164 H 0.03 0.58 0.51 -0.55 8.43 9.00 2x3hA1 GLY 164 HA2 0.03 0.13 0.57 -0.51 4.01 4.23 2x3hA1 GLY 164 HA3 0.02 -0.09 0.62 -0.51 4.01 4.05 2x3hA1 ILE 165 H 0.06 0.45 0.36 -0.55 8.25 8.56 2x3hA1 ILE 165 HA 0.10 0.32 1.09 -0.75 4.18 4.93 2x3hA1 ILE 165 HB 0.10 -0.09 0.09 -0.04 1.89 1.94 2x3hA1 ILE 165 HG12 0.07 -0.06 -0.39 -0.04 1.49 1.07 2x3hA1 ILE 165 HG13 0.11 -0.02 -0.16 -0.04 1.21 1.10 2x3hA1 ILE 165 HG23 0.30 0.00 -0.18 -0.04 0.93 1.00 2x3hA1 ILE 165 HD13 0.14 0.03 -0.23 -0.04 0.88 0.79 2x3hA1 ARG 166 H 0.11 0.57 0.43 -0.55 8.46 9.02 2x3hA1 ARG 166 HA 0.12 0.31 1.13 -0.75 4.34 5.16 2x3hA1 ARG 166 HB2 0.08 -0.07 0.20 -0.04 1.90 2.06 2x3hA1 ARG 166 HB3 0.11 0.02 0.09 -0.04 1.80 1.97 2x3hA1 ARG 166 HG2 0.07 0.03 0.04 -0.04 1.67 1.77 2x3hA1 ARG 166 HG3 0.05 -0.01 -0.14 -0.04 1.67 1.53 2x3hA1 ARG 166 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 2x3hA1 ARG 166 HD3 0.05 0.00 -0.01 -0.04 3.22 3.23 2x3hA1 GLY 167 H 0.20 0.62 0.47 -0.55 8.43 9.17 2x3hA1 GLY 167 HA2 0.37 0.24 0.91 -0.51 4.01 5.02 2x3hA1 GLY 167 HA3 0.40 -0.04 0.40 -0.51 4.01 4.26 2x3hA1 SER 168 H 0.23 0.45 0.22 -0.55 8.46 8.81 2x3hA1 SER 168 HA 0.12 0.13 1.04 -0.75 4.49 5.03 2x3hA1 SER 168 HB2 0.09 0.00 0.01 -0.04 3.95 4.02 2x3hA1 SER 168 HB3 0.08 -0.09 0.26 -0.04 3.93 4.13 2x3hA1 TYR 169 H -0.08 0.63 0.21 -0.55 8.29 8.50 2x3hA1 TYR 169 HA -0.26 0.23 0.71 -0.75 4.56 4.48 2x3hA1 TYR 169 HB2 -1.63 -0.13 -0.19 -0.04 3.06 1.06 2x3hA1 TYR 169 HB3 -0.48 0.06 -0.29 -0.04 2.98 2.23 2x3hA1 TYR 169 HD2 -0.23 -0.02 -0.34 -0.04 7.15 6.52 2x3hA1 TYR 169 HE2 -0.09 0.05 -0.48 -0.04 6.85 6.28 2x3hA1 SER 170 H -0.70 0.71 0.29 -0.55 8.46 8.22 2x3hA1 SER 170 HA -0.07 0.09 0.56 -0.75 4.49 4.32 2x3hA1 SER 170 HB2 -0.08 -0.09 0.12 -0.04 3.95 3.86 2x3hA1 SER 170 HB3 -0.10 0.03 -0.07 -0.04 3.93 3.75 2x3hA1 GLY 171 H -0.02 0.11 0.15 -0.55 8.43 8.12 2x3hA1 GLY 171 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 2x3hA1 GLY 171 HA3 -0.09 0.09 0.71 -0.51 4.01 4.21 2x3hA1 TYR 172 H 0.23 -0.00 -0.01 -0.55 8.29 7.95 2x3hA1 TYR 172 HA 0.19 0.06 0.34 -0.75 4.56 4.40 2x3hA1 TYR 172 HB2 0.08 0.20 0.07 -0.04 3.06 3.37 2x3hA1 TYR 172 HB3 0.03 -0.08 0.06 -0.04 2.98 2.96 2x3hA1 TYR 172 HD2 -0.02 0.12 -0.39 -0.04 7.15 6.82 2x3hA1 TYR 172 HE2 -0.05 -0.05 -0.15 -0.04 6.85 6.55 2x3hA1 ALA 173 H -0.54 0.24 0.21 -0.55 8.40 7.76 2x3hA1 ALA 173 HA -0.09 0.07 0.37 -0.75 4.34 3.93 2x3hA1 ALA 173 HB3 -0.09 0.03 0.04 -0.04 1.41 1.35 2x3hA1 THR 174 H -0.09 0.16 0.07 -0.55 8.28 7.88 2x3hA1 THR 174 HA -0.23 -0.02 0.44 -0.75 4.39 3.83 2x3hA1 THR 174 HB -0.05 0.03 0.08 -0.04 4.32 4.34 2x3hA1 THR 174 HG23 -0.04 0.01 -0.06 -0.04 1.22 1.09 2x3hA1 ASN 175 H -0.25 0.09 0.20 -0.55 8.53 8.03 2x3hA1 ASN 175 HA -0.23 -0.01 0.32 -0.75 4.76 4.08 2x3hA1 ASN 175 HB2 -0.11 0.23 -0.06 -0.04 2.88 2.90 2x3hA1 ASN 175 HB3 -0.13 -0.01 0.13 -0.04 2.79 2.74 2x3hA1 ASN 175 HD21 -0.08 -0.00 -0.09 -0.04 7.03 6.82 2x3hA1 ASN 175 HD22 -0.07 0.06 -0.12 -0.04 7.74 7.56 2x3hA1 LYS 176 H -0.29 0.40 -0.31 -0.55 8.42 7.68 2x3hA1 LYS 176 HA -0.12 0.07 0.47 -0.75 4.32 3.99 2x3hA1 LYS 176 HB2 -0.18 0.07 0.07 -0.04 1.87 1.79 2x3hA1 LYS 176 HB3 -0.21 -0.07 0.10 -0.04 1.79 1.56 2x3hA1 LYS 176 HG2 -0.06 -0.07 -0.13 -0.04 1.46 1.16 2x3hA1 LYS 176 HG3 -0.06 -0.02 -0.00 -0.04 1.46 1.34 2x3hA1 LYS 176 HD2 0.11 0.05 -0.10 -0.04 1.69 1.70 2x3hA1 LYS 176 HD3 0.03 0.04 -0.09 -0.04 1.68 1.62 2x3hA1 LYS 176 HE2 -0.03 -0.11 0.00 -0.04 2.99 2.81 2x3hA1 LYS 176 HE3 -0.03 -0.13 0.05 -0.04 2.99 2.84 2x3hA1 ALA 177 H -0.06 0.16 0.12 -0.55 8.40 8.07 2x3hA1 ALA 177 HA 0.00 0.05 0.39 -0.75 4.34 4.03 2x3hA1 ALA 177 HB3 0.09 0.01 0.14 -0.04 1.41 1.61 2x3hA1 ALA 178 H -0.17 0.38 0.26 -0.55 8.40 8.33 2x3hA1 ALA 178 HA -0.54 0.23 0.71 -0.75 4.34 3.98 2x3hA1 ALA 178 HB3 -0.19 0.04 -0.04 -0.04 1.41 1.18 2x3hA1 GLY 179 H -0.61 0.52 0.17 -0.55 8.43 7.95 2x3hA1 GLY 179 HA2 -0.01 0.10 0.22 -0.51 4.01 3.82 2x3hA1 GLY 179 HA3 0.13 0.03 0.00 -0.51 4.01 3.66 2x3hA1 CYS 180 H -0.35 0.60 0.07 -0.55 8.50 8.27 2x3hA1 CYS 180 HA -0.42 -0.00 0.67 -0.75 4.58 4.08 2x3hA1 CYS 180 HB2 -1.35 -0.06 0.12 -0.04 2.97 1.64 2x3hA1 CYS 180 HB3 -0.35 0.31 0.40 -0.04 2.97 3.29 2x3hA1 VAL 181 H -0.09 0.61 0.22 -0.55 8.24 8.43 2x3hA1 VAL 181 HA -0.06 0.28 1.01 -0.75 4.13 4.60 2x3hA1 VAL 181 HB -0.03 0.02 0.23 -0.04 2.12 2.30 2x3hA1 VAL 181 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.68 2x3hA1 VAL 181 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.81 2x3hA1 LEU 182 H -0.13 0.75 0.35 -0.55 8.37 8.80 2x3hA1 LEU 182 HA -0.16 0.25 0.95 -0.75 4.35 4.64 2x3hA1 LEU 182 HB2 -0.99 -0.01 -0.17 -0.04 1.64 0.43 2x3hA1 LEU 182 HB3 -0.76 -0.01 0.06 -0.04 1.64 0.89 2x3hA1 LEU 182 HG -0.35 -0.03 -0.37 -0.04 1.64 0.85 2x3hA1 LEU 182 HD13 -0.28 0.03 -0.27 -0.04 0.93 0.38 2x3hA1 LEU 182 HD23 -0.95 -0.01 -0.17 -0.04 0.89 -0.28 2x3hA1 ALA 183 H -0.09 0.73 0.24 -0.55 8.40 8.73 2x3hA1 ALA 183 HA -0.06 0.17 0.93 -0.75 4.34 4.62 2x3hA1 ALA 183 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.39 2x3hA1 ASP 184 H -0.06 0.81 0.18 -0.55 8.40 8.79 2x3hA1 ASP 184 HA -0.07 -0.02 0.77 -0.75 4.63 4.56 2x3hA1 ASP 184 HB2 -0.12 -0.05 0.00 -0.04 2.71 2.50 2x3hA1 ASP 184 HB3 0.02 0.12 0.31 -0.04 2.70 3.11 2x3hA1 SER 185 H -0.04 0.50 0.32 -0.55 8.46 8.69 2x3hA1 SER 185 HA -0.03 -0.02 0.13 -0.75 4.49 3.82 2x3hA1 SER 185 HB2 0.00 0.20 -0.15 -0.04 3.95 3.97 2x3hA1 SER 185 HB3 -0.01 0.04 0.12 -0.04 3.93 4.04 2x3hA1 SER 186 H -0.02 -0.04 -0.42 -0.55 8.46 7.44 2x3hA1 SER 186 HA -0.01 0.31 0.61 -0.75 4.49 4.65 2x3hA1 SER 186 HB2 -0.01 0.04 -0.11 -0.04 3.95 3.83 2x3hA1 SER 186 HB3 -0.02 -0.03 -0.13 -0.04 3.93 3.71 2x3hA1 VAL 187 H 0.02 0.64 0.33 -0.55 8.24 8.68 2x3hA1 VAL 187 HA 0.06 0.44 0.88 -0.75 4.13 4.76 2x3hA1 VAL 187 HB 0.18 -0.04 0.14 -0.04 2.12 2.37 2x3hA1 VAL 187 HG13 0.07 0.01 -0.11 -0.04 0.97 0.89 2x3hA1 VAL 187 HG23 0.04 0.01 -0.01 -0.04 0.95 0.95 2x3hA1 ASN 188 H 0.15 0.33 0.23 -0.55 8.53 8.70 2x3hA1 ASN 188 HA 0.07 0.26 0.51 -0.75 4.76 4.84 2x3hA1 ASN 188 HB2 0.02 -0.05 0.08 -0.04 2.88 2.89 2x3hA1 ASN 188 HB3 0.01 0.00 0.25 -0.04 2.79 3.01 2x3hA1 ASN 188 HD21 -0.09 -0.02 0.08 -0.04 7.03 6.97 2x3hA1 ASN 188 HD22 0.03 0.11 0.20 -0.04 7.74 8.04 2x3hA1 SER 189 H 0.04 0.15 -0.10 -0.55 8.46 8.00 2x3hA1 SER 189 HA 0.01 0.31 1.02 -0.75 4.49 5.08 2x3hA1 SER 189 HB2 0.01 -0.06 -0.17 -0.04 3.95 3.68 2x3hA1 SER 189 HB3 -0.00 0.06 -0.07 -0.04 3.93 3.89 2x3hA1 LEU 190 H 0.00 0.74 0.32 -0.55 8.37 8.89 2x3hA1 LEU 190 HA 0.01 0.21 1.04 -0.75 4.35 4.86 2x3hA1 LEU 190 HB2 0.01 -0.02 0.20 -0.04 1.64 1.79 2x3hA1 LEU 190 HB3 0.01 -0.01 0.00 -0.04 1.64 1.60 2x3hA1 LEU 190 HG 0.01 0.01 -0.19 -0.04 1.64 1.43 2x3hA1 LEU 190 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 2x3hA1 LEU 190 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 2x3hA1 ILE 191 H 0.01 0.74 0.39 -0.55 8.25 8.84 2x3hA1 ILE 191 HA 0.01 0.34 0.99 -0.75 4.18 4.77 2x3hA1 ILE 191 HB 0.01 -0.06 0.21 -0.04 1.89 2.01 2x3hA1 ILE 191 HG12 0.00 0.04 -0.09 -0.04 1.49 1.40 2x3hA1 ILE 191 HG13 0.00 -0.06 -0.49 -0.04 1.21 0.62 2x3hA1 ILE 191 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 2x3hA1 ILE 191 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.66 2x3hA1 ASP 192 H 0.02 0.70 0.39 -0.55 8.40 8.97 2x3hA1 ASP 192 HA 0.02 0.30 1.03 -0.75 4.63 5.22 2x3hA1 ASP 192 HB2 0.01 -0.02 -0.23 -0.04 2.71 2.43 2x3hA1 ASP 192 HB3 0.01 -0.03 0.06 -0.04 2.70 2.70 2x3hA1 ASN 193 H 0.02 0.51 0.39 -0.55 8.53 8.91 2x3hA1 ASN 193 HA 0.02 0.20 0.61 -0.75 4.76 4.84 2x3hA1 ASN 193 HB2 0.02 0.01 0.00 -0.04 2.88 2.87 2x3hA1 ASN 193 HB3 0.02 -0.02 0.26 -0.04 2.79 3.01 2x3hA1 ASN 193 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 2x3hA1 ASN 193 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.66 2x3hA1 VAL 194 H 0.03 0.49 0.42 -0.55 8.24 8.63 2x3hA1 VAL 194 HA 0.05 0.24 1.08 -0.75 4.13 4.75 2x3hA1 VAL 194 HB 0.02 -0.09 0.10 -0.04 2.12 2.12 2x3hA1 VAL 194 HG13 0.02 0.02 -0.13 -0.04 0.97 0.84 2x3hA1 VAL 194 HG23 0.03 -0.01 -0.24 -0.04 0.95 0.68 2x3hA1 ILE 195 H 0.07 0.77 0.43 -0.55 8.25 8.97 2x3hA1 ILE 195 HA 0.05 0.22 1.13 -0.75 4.18 4.82 2x3hA1 ILE 195 HB 0.06 -0.03 0.26 -0.04 1.89 2.14 2x3hA1 ILE 195 HG12 0.03 0.03 -0.05 -0.04 1.49 1.46 2x3hA1 ILE 195 HG13 0.04 -0.02 -0.29 -0.04 1.21 0.90 2x3hA1 ILE 195 HG23 0.05 -0.01 -0.04 -0.04 0.93 0.89 2x3hA1 ILE 195 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.84 2x3hA1 ALA 196 H 0.07 0.72 0.43 -0.55 8.40 9.07 2x3hA1 ALA 196 HA 0.21 0.24 1.18 -0.75 4.34 5.22 2x3hA1 ALA 196 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 2x3hA1 LYS 197 H 0.32 0.60 0.36 -0.55 8.42 9.15 2x3hA1 LYS 197 HA 0.12 0.20 1.18 -0.75 4.32 5.06 2x3hA1 LYS 197 HB2 0.10 0.00 0.28 -0.04 1.87 2.22 2x3hA1 LYS 197 HB3 0.06 0.05 0.07 -0.04 1.79 1.94 2x3hA1 LYS 197 HG2 0.06 -0.01 -0.02 -0.04 1.46 1.45 2x3hA1 LYS 197 HG3 0.10 -0.06 -0.32 -0.04 1.46 1.14 2x3hA1 LYS 197 HD2 0.06 0.01 -0.01 -0.04 1.69 1.72 2x3hA1 LYS 197 HD3 0.04 0.01 -0.00 -0.04 1.68 1.69 2x3hA1 LYS 197 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 2x3hA1 LYS 197 HE3 0.05 -0.02 -0.08 -0.04 2.99 2.90 2x3hA1 ASN 198 H 0.09 0.70 0.17 -0.55 8.53 8.94 2x3hA1 ASN 198 HA 0.04 0.33 0.23 -0.75 4.76 4.60 2x3hA1 ASN 198 HB2 0.09 0.26 0.00 -0.04 2.88 3.19 2x3hA1 ASN 198 HB3 0.12 -0.12 0.13 -0.04 2.79 2.88 2x3hA1 ASN 198 HD21 0.02 -0.06 -0.05 -0.04 7.03 6.90 2x3hA1 ASN 198 HD22 0.03 0.20 -0.09 -0.04 7.74 7.84 2x3hA1 TYR 199 H 0.29 -0.01 -0.39 -0.55 8.29 7.62 2x3hA1 TYR 199 HA -0.45 0.19 0.46 -0.75 4.56 4.00 2x3hA1 TYR 199 HB2 -0.03 -0.10 -0.14 -0.04 3.06 2.74 2x3hA1 TYR 199 HB3 -0.18 0.05 -0.15 -0.04 2.98 2.66 2x3hA1 TYR 199 HD2 -0.11 -0.05 -0.38 -0.04 7.15 6.57 2x3hA1 TYR 199 HE2 0.08 0.05 -0.25 -0.04 6.85 6.69 2x3hA1 PRO 200 HA -0.09 0.05 0.65 -0.51 4.44 4.54 2x3hA1 PRO 200 HB2 -0.40 -0.08 0.37 -0.04 2.28 2.13 2x3hA1 PRO 200 HB3 -0.65 -0.00 0.17 -0.04 2.02 1.49 2x3hA1 PRO 200 HG2 -0.35 0.06 0.10 -0.04 2.03 1.79 2x3hA1 PRO 200 HG3 -0.44 0.10 0.02 -0.04 2.03 1.67 2x3hA1 PRO 200 HD2 -0.48 0.11 -0.13 -0.04 3.68 3.14 2x3hA1 PRO 200 HD3 -1.34 0.22 0.08 -0.04 3.65 2.57 2x3hA1 GLN 201 H -0.35 0.57 0.24 -0.55 8.47 8.38 2x3hA1 GLN 201 HA -0.30 -0.08 0.12 -0.75 4.36 3.36 2x3hA1 GLN 201 HB2 -0.47 -0.09 -0.09 -0.04 2.15 1.45 2x3hA1 GLN 201 HB3 -0.89 0.06 0.04 -0.04 2.02 1.18 2x3hA1 GLN 201 HG2 -1.42 0.01 -0.16 -0.04 2.40 0.79 2x3hA1 GLN 201 HG3 -1.62 0.01 -0.42 -0.04 2.39 0.32 2x3hA1 GLN 201 HE21 -0.11 -0.02 -0.05 -0.04 6.97 6.75 2x3hA1 GLN 201 HE22 -0.27 0.02 -0.08 -0.04 7.69 7.32 2x3hA1 PHE 202 H -0.25 0.50 -0.09 -0.55 8.34 7.94 2x3hA1 PHE 202 HA -0.29 0.13 0.51 -0.75 4.62 4.22 2x3hA1 PHE 202 HB2 0.02 0.04 -0.41 -0.04 3.15 2.76 2x3hA1 PHE 202 HB3 0.13 -0.04 -0.11 -0.04 3.06 3.01 2x3hA1 PHE 202 HD2 -0.43 0.01 -0.27 -0.04 7.28 6.55 2x3hA1 PHE 202 HE2 -0.15 -0.02 -0.15 -0.04 7.38 7.02 2x3hA1 PHE 202 HZ -0.06 0.02 -0.13 -0.04 7.32 7.12 2x3hA1 GLY 203 H 0.01 0.26 -0.38 -0.55 8.43 7.77 2x3hA1 GLY 203 HA2 0.08 0.03 0.20 -0.51 4.01 3.81 2x3hA1 GLY 203 HA3 0.12 0.15 -0.01 -0.51 4.01 3.76 2x3hA1 ALA 204 H 0.05 0.49 0.30 -0.55 8.40 8.70 2x3hA1 ALA 204 HA -0.19 -0.02 0.68 -0.75 4.34 4.05 2x3hA1 ALA 204 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2x3hA1 VAL 205 H 0.05 0.46 0.24 -0.55 8.24 8.45 2x3hA1 VAL 205 HA 0.01 0.27 0.93 -0.75 4.13 4.58 2x3hA1 VAL 205 HB 0.03 -0.08 0.09 -0.04 2.12 2.12 2x3hA1 VAL 205 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.69 2x3hA1 VAL 205 HG23 0.01 -0.02 -0.21 -0.04 0.95 0.69 2x3hA1 GLU 206 H 0.03 0.68 0.30 -0.55 8.60 9.08 2x3hA1 GLU 206 HA 0.15 0.30 1.14 -0.75 4.29 5.13 2x3hA1 GLU 206 HB2 0.24 0.09 0.01 -0.04 2.09 2.39 2x3hA1 GLU 206 HB3 -0.00 -0.08 0.06 -0.04 1.99 1.93 2x3hA1 GLU 206 HG2 -0.01 -0.11 -0.58 -0.04 2.34 1.60 2x3hA1 GLU 206 HG3 0.27 0.21 -0.04 -0.04 2.34 2.74 2x3hA1 LEU 207 H 0.05 0.46 0.31 -0.55 8.37 8.65 2x3hA1 LEU 207 HA -0.03 0.23 0.91 -0.75 4.35 4.72 2x3hA1 LEU 207 HB2 -0.01 -0.02 0.13 -0.04 1.64 1.70 2x3hA1 LEU 207 HB3 -0.02 0.02 0.04 -0.04 1.64 1.64 2x3hA1 LEU 207 HG 0.01 -0.04 -0.15 -0.04 1.64 1.41 2x3hA1 LEU 207 HD13 -0.01 0.00 -0.16 -0.04 0.93 0.72 2x3hA1 LEU 207 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.78 2x3hA1 LYS 208 H -0.04 0.44 0.38 -0.55 8.42 8.64 2x3hA1 LYS 208 HA -0.01 0.43 1.14 -0.75 4.32 5.13 2x3hA1 LYS 208 HB2 -0.10 0.00 -0.35 -0.04 1.87 1.38 2x3hA1 LYS 208 HB3 -0.10 -0.07 -0.02 -0.04 1.79 1.56 2x3hA1 LYS 208 HG2 -0.06 -0.05 -0.09 -0.04 1.46 1.22 2x3hA1 LYS 208 HG3 -0.04 -0.02 -0.24 -0.04 1.46 1.12 2x3hA1 LYS 208 HD2 -0.25 0.02 -0.19 -0.04 1.69 1.23 2x3hA1 LYS 208 HD3 -0.16 0.01 -0.13 -0.04 1.68 1.36 2x3hA1 LYS 208 HE2 -0.09 -0.05 -0.11 -0.04 2.99 2.71 2x3hA1 LYS 208 HE3 -0.10 -0.02 -0.20 -0.04 2.99 2.63 2x3hA1 GLY 209 H -0.02 0.44 0.50 -0.55 8.43 8.80 2x3hA1 GLY 209 HA2 -0.02 0.08 0.50 -0.51 4.01 4.05 2x3hA1 GLY 209 HA3 -0.03 -0.03 0.42 -0.51 4.01 3.87 2x3hA1 THR 210 H -0.02 0.12 0.17 -0.55 8.28 8.00 2x3hA1 THR 210 HA -0.04 0.19 0.32 -0.75 4.39 4.11 2x3hA1 THR 210 HB -0.03 0.04 0.13 -0.04 4.32 4.43 2x3hA1 THR 210 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.10 2x3hA1 ALA 211 H -0.04 0.19 -0.65 -0.55 8.40 7.35 2x3hA1 ALA 211 HA -0.05 0.26 0.37 -0.75 4.34 4.18 2x3hA1 ALA 211 HB3 -0.04 -0.06 0.08 -0.04 1.41 1.35 2x3hA1 SER 212 H -0.09 0.56 0.36 -0.55 8.46 8.74 2x3hA1 SER 212 HA -0.25 0.27 0.74 -0.75 4.49 4.49 2x3hA1 SER 212 HB2 -0.47 -0.05 0.06 -0.04 3.95 3.45 2x3hA1 SER 212 HB3 -1.17 -0.04 0.11 -0.04 3.93 2.79 2x3hA1 TYR 213 H -0.26 0.65 0.27 -0.55 8.29 8.40 2x3hA1 TYR 213 HA 0.00 0.16 0.51 -0.75 4.56 4.48 2x3hA1 TYR 213 HB2 -0.00 -0.13 0.30 -0.04 3.06 3.18 2x3hA1 TYR 213 HB3 -0.00 -0.01 0.28 -0.04 2.98 3.20 2x3hA1 TYR 213 HD2 -0.00 0.04 0.05 -0.04 7.15 7.19 2x3hA1 TYR 213 HE2 -0.00 0.00 0.03 -0.04 6.85 6.83 2x3hA1 ASN 214 H 0.00 0.08 -0.08 -0.55 8.53 7.99 2x3hA1 ASN 214 HA 0.04 0.23 0.98 -0.75 4.76 5.25 2x3hA1 ASN 214 HB2 -0.00 -0.08 -0.12 -0.04 2.88 2.64 2x3hA1 ASN 214 HB3 0.01 0.09 -0.09 -0.04 2.79 2.76 2x3hA1 ASN 214 HD21 -0.02 0.40 -0.18 -0.04 7.03 7.19 2x3hA1 ASN 214 HD22 -0.03 -0.07 -0.29 -0.04 7.74 7.30 2x3hA1 ILE 215 H 0.02 0.60 0.36 -0.55 8.25 8.69 2x3hA1 ILE 215 HA 0.02 0.27 1.05 -0.75 4.18 4.76 2x3hA1 ILE 215 HB 0.02 -0.04 0.16 -0.04 1.89 1.99 2x3hA1 ILE 215 HG12 0.03 0.02 -0.02 -0.04 1.49 1.48 2x3hA1 ILE 215 HG13 0.03 -0.00 -0.21 -0.04 1.21 0.98 2x3hA1 ILE 215 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 2x3hA1 ILE 215 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 2x3hA1 VAL 216 H 0.02 0.76 0.40 -0.55 8.24 8.87 2x3hA1 VAL 216 HA 0.01 0.28 1.03 -0.75 4.13 4.70 2x3hA1 VAL 216 HB 0.02 -0.07 0.18 -0.04 2.12 2.21 2x3hA1 VAL 216 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 2x3hA1 VAL 216 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.74 2x3hA1 SER 217 H 0.02 0.68 0.41 -0.55 8.46 9.03 2x3hA1 SER 217 HA 0.02 0.37 1.14 -0.75 4.49 5.27 2x3hA1 SER 217 HB2 0.02 -0.03 -0.20 -0.04 3.95 3.71 2x3hA1 SER 217 HB3 0.02 -0.06 0.08 -0.04 3.93 3.93 2x3hA1 ASN 218 H 0.02 0.53 0.50 -0.55 8.53 9.03 2x3hA1 ASN 218 HA 0.02 0.12 0.56 -0.75 4.76 4.69 2x3hA1 ASN 218 HB2 0.02 -0.07 -0.07 -0.04 2.88 2.71 2x3hA1 ASN 218 HB3 0.02 -0.02 0.31 -0.04 2.79 3.05 2x3hA1 ASN 218 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 2x3hA1 ASN 218 HD22 0.01 -0.03 0.04 -0.04 7.74 7.72 2x3hA1 VAL 219 H 0.02 0.55 0.30 -0.55 8.24 8.56 2x3hA1 VAL 219 HA 0.02 0.18 1.08 -0.75 4.13 4.67 2x3hA1 VAL 219 HB 0.03 -0.07 0.09 -0.04 2.12 2.12 2x3hA1 VAL 219 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.74 2x3hA1 VAL 219 HG23 0.02 -0.00 -0.29 -0.04 0.95 0.64 2x3hA1 ILE 220 H 0.03 0.88 0.47 -0.55 8.25 9.08 2x3hA1 ILE 220 HA 0.02 0.23 1.15 -0.75 4.18 4.83 2x3hA1 ILE 220 HB 0.03 -0.01 0.33 -0.04 1.89 2.20 2x3hA1 ILE 220 HG12 0.01 -0.01 0.00 -0.04 1.49 1.45 2x3hA1 ILE 220 HG13 0.02 0.02 -0.10 -0.04 1.21 1.11 2x3hA1 ILE 220 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 2x3hA1 ILE 220 HD13 0.02 -0.00 -0.00 -0.04 0.88 0.85 2x3hA1 GLY 221 H 0.02 0.66 0.40 -0.55 8.43 8.96 2x3hA1 GLY 221 HA2 0.06 0.31 1.06 -0.51 4.01 4.92 2x3hA1 GLY 221 HA3 0.04 -0.05 0.43 -0.51 4.01 3.92 2x3hA1 ALA 222 H 0.06 0.67 0.37 -0.55 8.40 8.96 2x3hA1 ALA 222 HA -0.01 0.30 1.10 -0.75 4.34 4.98 2x3hA1 ALA 222 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 2x3hA1 ASP 223 H -0.04 0.71 0.19 -0.55 8.40 8.71 2x3hA1 ASP 223 HA -0.09 0.37 0.37 -0.75 4.63 4.52 2x3hA1 ASP 223 HB2 -0.05 0.01 0.04 -0.04 2.71 2.67 2x3hA1 ASP 223 HB3 -0.14 -0.02 0.20 -0.04 2.70 2.70 2x3hA1 CYS 224 H 0.00 0.03 -0.53 -0.55 8.50 7.46 2x3hA1 CYS 224 HA 0.10 0.32 0.67 -0.75 4.58 4.92 2x3hA1 CYS 224 HB2 0.06 -0.08 -0.26 -0.04 2.97 2.65 2x3hA1 CYS 224 HB3 0.10 0.16 0.03 -0.04 2.97 3.22 2x3hA1 GLN 225 H 0.14 0.58 0.28 -0.55 8.47 8.93 2x3hA1 GLN 225 HA 0.05 -0.09 0.43 -0.75 4.36 3.99 2x3hA1 GLN 225 HB2 0.03 -0.05 0.01 -0.04 2.15 2.09 2x3hA1 GLN 225 HB3 -0.27 0.21 -0.16 -0.04 2.02 1.77 2x3hA1 GLN 225 HG2 -0.81 0.03 -0.22 -0.04 2.40 1.36 2x3hA1 GLN 225 HG3 -0.08 -0.02 -0.07 -0.04 2.39 2.18 2x3hA1 GLN 225 HE21 -0.19 -0.01 -0.00 -0.04 6.97 6.73 2x3hA1 GLN 225 HE22 -0.30 0.05 -0.07 -0.04 7.69 7.33 2x3hA1 HIS 226 H 0.03 0.35 0.00 -0.55 8.41 8.25 2x3hA1 HIS 226 HA 0.13 0.45 0.70 -0.75 4.63 5.16 2x3hA1 HIS 226 HB2 0.17 0.05 -0.27 -0.04 3.26 3.18 2x3hA1 HIS 226 HB3 0.20 0.02 -0.14 -0.04 3.20 3.23 2x3hA1 HIS 226 HD2 0.27 -0.03 -0.11 -0.04 6.97 7.06 2x3hA1 HIS 226 HE1 -0.14 -0.05 -0.08 -0.04 7.75 7.44 2x3hA1 VAL 227 H 0.16 0.49 0.19 -0.55 8.24 8.53 2x3hA1 VAL 227 HA 0.09 0.03 1.00 -0.75 4.13 4.49 2x3hA1 VAL 227 HB 0.06 0.16 0.22 -0.04 2.12 2.53 2x3hA1 VAL 227 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 2x3hA1 VAL 227 HG23 0.03 -0.02 0.02 -0.04 0.95 0.95 2x3hA1 THR 228 H 0.10 0.44 0.32 -0.55 8.28 8.59 2x3hA1 THR 228 HA 0.11 0.35 0.97 -0.75 4.39 5.06 2x3hA1 THR 228 HB 0.05 0.07 0.05 -0.04 4.32 4.45 2x3hA1 THR 228 HG23 0.04 -0.01 -0.12 -0.04 1.22 1.09 2x3hA1 TYR 229 H 0.17 0.59 0.31 -0.55 8.29 8.81 2x3hA1 TYR 229 HA -0.02 0.06 0.93 -0.75 4.56 4.78 2x3hA1 TYR 229 HB2 0.09 0.01 -0.39 -0.04 3.06 2.73 2x3hA1 TYR 229 HB3 0.16 0.01 0.02 -0.04 2.98 3.13 2x3hA1 TYR 229 HD2 -0.13 -0.04 -0.26 -0.04 7.15 6.68 2x3hA1 TYR 229 HE2 -0.16 -0.07 -0.13 -0.04 6.85 6.45 2x3hA1 ASN 230 H -0.33 0.53 0.18 -0.55 8.53 8.36 2x3hA1 ASN 230 HA 0.01 0.32 1.11 -0.75 4.76 5.44 2x3hA1 ASN 230 HB2 -0.13 -0.02 -0.21 -0.04 2.88 2.48 2x3hA1 ASN 230 HB3 -0.07 -0.02 0.02 -0.04 2.79 2.69 2x3hA1 ASN 230 HD21 -0.03 -0.10 -0.10 -0.04 7.03 6.76 2x3hA1 ASN 230 HD22 -0.05 0.42 0.08 -0.04 7.74 8.15 2x3hA1 GLY 231 H 0.09 0.62 0.34 -0.55 8.43 8.94 2x3hA1 GLY 231 HA2 0.06 0.15 0.96 -0.51 4.01 4.67 2x3hA1 GLY 231 HA3 0.33 0.02 0.24 -0.51 4.01 4.09 2x3hA1 THR 232 H 0.08 0.34 0.21 -0.55 8.28 8.36 2x3hA1 THR 232 HA 0.00 -0.06 0.58 -0.75 4.39 4.16 2x3hA1 THR 232 HB -0.00 0.10 0.02 -0.04 4.32 4.39 2x3hA1 THR 232 HG23 0.01 0.02 -0.21 -0.04 1.22 0.99 2x3hA1 GLU 233 H -0.01 0.12 0.15 -0.55 8.60 8.31 2x3hA1 GLU 233 HA 0.02 0.23 0.83 -0.75 4.29 4.61 2x3hA1 GLU 233 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.07 2x3hA1 GLU 233 HB3 -0.01 0.04 0.17 -0.04 1.99 2.15 2x3hA1 GLU 233 HG2 0.01 0.06 0.00 -0.04 2.34 2.38 2x3hA1 GLU 233 HG3 -0.00 -0.10 -0.24 -0.04 2.34 1.96 2x3hA1 GLY 234 H -0.00 0.00 -0.01 -0.55 8.43 7.87 2x3hA1 GLY 234 HA2 -0.00 0.26 0.84 -0.51 4.01 4.59 2x3hA1 GLY 234 HA3 -0.01 0.00 0.34 -0.51 4.01 3.84 2x3hA1 PRO 235 HA -0.00 0.14 0.47 -0.51 4.44 4.53 2x3hA1 PRO 235 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.27 2x3hA1 PRO 235 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 2x3hA1 PRO 235 HG2 -0.00 0.04 0.01 -0.04 2.03 2.04 2x3hA1 PRO 235 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 2x3hA1 PRO 235 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 2x3hA1 PRO 235 HD3 -0.00 0.15 0.18 -0.04 3.65 3.94 2x3hA1 ILE 236 H -0.01 0.06 -0.25 -0.55 8.25 7.50 2x3hA1 ILE 236 HA -0.01 0.20 0.84 -0.75 4.18 4.45 2x3hA1 ILE 236 HB -0.01 -0.08 -0.03 -0.04 1.89 1.72 2x3hA1 ILE 236 HG12 -0.01 0.09 -0.10 -0.04 1.49 1.43 2x3hA1 ILE 236 HG13 -0.01 -0.11 -0.30 -0.04 1.21 0.75 2x3hA1 ILE 236 HG23 -0.02 0.03 -0.17 -0.04 0.93 0.73 2x3hA1 ILE 236 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 2x3hA1 ALA 237 H -0.02 0.17 0.03 -0.55 8.40 8.03 2x3hA1 ALA 237 HA -0.02 0.16 0.80 -0.75 4.34 4.53 2x3hA1 ALA 237 HB3 -0.02 -0.01 -0.15 -0.04 1.41 1.20 2x3hA1 PRO 238 HA -0.06 0.31 0.40 -0.51 4.44 4.58 2x3hA1 PRO 238 HB2 -0.04 -0.04 0.01 -0.04 2.28 2.17 2x3hA1 PRO 238 HB3 -0.04 0.01 -0.04 -0.04 2.02 1.90 2x3hA1 PRO 238 HG2 -0.02 0.06 -0.05 -0.04 2.03 1.98 2x3hA1 PRO 238 HG3 -0.03 -0.08 -0.32 -0.04 2.03 1.55 2x3hA1 PRO 238 HD2 -0.03 -0.07 0.02 -0.04 3.68 3.56 2x3hA1 PRO 238 HD3 -0.02 0.15 0.20 -0.04 3.65 3.93 2x3hA1 SER 239 H -0.10 0.67 0.33 -0.55 8.46 8.82 2x3hA1 SER 239 HA -0.05 0.12 0.84 -0.75 4.49 4.64 2x3hA1 SER 239 HB2 -0.10 0.01 0.05 -0.04 3.95 3.88 2x3hA1 SER 239 HB3 -0.06 0.07 0.12 -0.04 3.93 4.03 2x3hA1 ASN 240 H -0.04 0.46 0.04 -0.55 8.53 8.44 2x3hA1 ASN 240 HA -0.02 0.37 0.52 -0.75 4.76 4.88 2x3hA1 ASN 240 HB2 -0.34 0.13 -0.10 -0.04 2.88 2.53 2x3hA1 ASN 240 HB3 -0.09 -0.09 0.36 -0.04 2.79 2.93 2x3hA1 ASN 240 HD21 0.03 -0.01 -0.00 -0.04 7.03 7.01 2x3hA1 ASN 240 HD22 -0.10 0.01 -0.06 -0.04 7.74 7.55 2x3hA1 ASN 241 H -0.03 0.08 -0.10 -0.55 8.53 7.94 2x3hA1 ASN 241 HA -0.01 0.19 1.04 -0.75 4.76 5.23 2x3hA1 ASN 241 HB2 -0.02 -0.05 -0.13 -0.04 2.88 2.64 2x3hA1 ASN 241 HB3 -0.01 0.07 -0.09 -0.04 2.79 2.72 2x3hA1 ASN 241 HD21 -0.08 0.36 -0.21 -0.04 7.03 7.06 2x3hA1 ASN 241 HD22 -0.05 -0.06 -0.37 -0.04 7.74 7.21 2x3hA1 LEU 242 H 0.02 0.68 0.37 -0.55 8.37 8.89 2x3hA1 LEU 242 HA 0.02 0.26 1.04 -0.75 4.35 4.91 2x3hA1 LEU 242 HB2 0.03 -0.00 0.07 -0.04 1.64 1.69 2x3hA1 LEU 242 HB3 0.03 0.01 0.26 -0.04 1.64 1.90 2x3hA1 LEU 242 HG 0.02 -0.03 -0.22 -0.04 1.64 1.38 2x3hA1 LEU 242 HD13 0.03 0.05 0.00 -0.04 0.93 0.97 2x3hA1 LEU 242 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2x3hA1 ILE 243 H 0.02 0.77 0.38 -0.55 8.25 8.87 2x3hA1 ILE 243 HA 0.02 0.25 1.04 -0.75 4.18 4.74 2x3hA1 ILE 243 HB 0.02 -0.05 0.12 -0.04 1.89 1.93 2x3hA1 ILE 243 HG12 0.01 0.01 -0.13 -0.04 1.49 1.35 2x3hA1 ILE 243 HG13 0.01 -0.06 -0.65 -0.04 1.21 0.47 2x3hA1 ILE 243 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 2x3hA1 ILE 243 HD13 0.00 -0.01 -0.18 -0.04 0.88 0.65 2x3hA1 LYS 244 H 0.02 0.77 0.39 -0.55 8.42 9.05 2x3hA1 LYS 244 HA 0.03 0.27 1.22 -0.75 4.32 5.09 2x3hA1 LYS 244 HB2 0.03 0.01 0.06 -0.04 1.87 1.92 2x3hA1 LYS 244 HB3 0.03 -0.01 -0.16 -0.04 1.79 1.61 2x3hA1 LYS 244 HG2 0.02 0.07 0.00 -0.04 1.46 1.51 2x3hA1 LYS 244 HG3 0.02 -0.08 0.16 -0.04 1.46 1.52 2x3hA1 LYS 244 HD2 0.02 0.00 -0.04 -0.04 1.69 1.63 2x3hA1 LYS 244 HD3 0.02 0.00 -0.06 -0.04 1.68 1.61 2x3hA1 LYS 244 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2x3hA1 LYS 244 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 2x3hA1 GLY 245 H 0.03 0.68 0.49 -0.55 8.43 9.08 2x3hA1 GLY 245 HA2 0.02 0.13 0.58 -0.51 4.01 4.23 2x3hA1 GLY 245 HA3 0.02 -0.04 0.83 -0.51 4.01 4.31 2x3hA1 VAL 246 H 0.02 0.58 0.41 -0.55 8.24 8.70 2x3hA1 VAL 246 HA 0.02 0.21 1.03 -0.75 4.13 4.64 2x3hA1 VAL 246 HB 0.03 -0.07 0.14 -0.04 2.12 2.18 2x3hA1 VAL 246 HG13 0.03 -0.00 -0.17 -0.04 0.97 0.79 2x3hA1 VAL 246 HG23 0.03 -0.00 -0.24 -0.04 0.95 0.70 2x3hA1 MET 247 H 0.02 0.88 0.42 -0.55 8.47 9.24 2x3hA1 MET 247 HA 0.00 0.17 1.05 -0.75 4.52 4.99 2x3hA1 MET 247 HB2 0.00 0.00 0.06 -0.04 2.15 2.17 2x3hA1 MET 247 HB3 0.01 0.03 0.29 -0.04 2.03 2.32 2x3hA1 MET 247 HG2 0.00 0.00 0.01 -0.04 2.63 2.59 2x3hA1 MET 247 HG3 -0.01 -0.08 -0.18 -0.04 2.56 2.25 2x3hA1 MET 247 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 2x3hA1 ALA 248 H -0.02 0.83 0.35 -0.55 8.40 9.02 2x3hA1 ALA 248 HA -0.02 0.18 0.97 -0.75 4.34 4.72 2x3hA1 ALA 248 HB3 -0.05 -0.01 0.18 -0.04 1.41 1.50 2x3hA1 ASN 249 H -0.03 0.61 0.23 -0.55 8.53 8.79 2x3hA1 ASN 249 HA -0.07 0.02 0.76 -0.75 4.76 4.72 2x3hA1 ASN 249 HB2 -0.02 -0.01 0.08 -0.04 2.88 2.89 2x3hA1 ASN 249 HB3 -0.02 0.06 0.28 -0.04 2.79 3.07 2x3hA1 ASN 249 HD21 -0.01 0.02 0.00 -0.04 7.03 7.00 2x3hA1 ASN 249 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 2x3hA1 ASN 250 H -0.20 0.41 0.31 -0.55 8.53 8.51 2x3hA1 ASN 250 HA -0.31 0.24 0.53 -0.75 4.76 4.46 2x3hA1 ASN 250 HB2 -0.07 0.03 -0.28 -0.04 2.88 2.52 2x3hA1 ASN 250 HB3 -0.07 0.00 0.02 -0.04 2.79 2.70 2x3hA1 ASN 250 HD21 -0.04 -0.08 -0.10 -0.04 7.03 6.77 2x3hA1 ASN 250 HD22 -0.06 -0.01 -0.16 -0.04 7.74 7.47 2x3hA1 PRO 251 HA -0.05 0.26 0.45 -0.51 4.44 4.60 2x3hA1 PRO 251 HB2 0.05 0.01 -0.13 -0.04 2.28 2.17 2x3hA1 PRO 251 HB3 -0.02 -0.03 -0.18 -0.04 2.02 1.75 2x3hA1 PRO 251 HG2 -0.28 0.01 -0.27 -0.04 2.03 1.45 2x3hA1 PRO 251 HG3 -0.14 -0.01 -0.22 -0.04 2.03 1.62 2x3hA1 PRO 251 HD2 -0.80 0.16 0.12 -0.04 3.68 3.11 2x3hA1 PRO 251 HD3 -0.26 0.04 -0.23 -0.04 3.65 3.15 2x3hA1 LYS 252 H 0.03 0.46 0.26 -0.55 8.42 8.62 2x3hA1 LYS 252 HA 0.11 0.07 0.73 -0.75 4.32 4.48 2x3hA1 LYS 252 HB2 0.07 0.01 -0.02 -0.04 1.87 1.89 2x3hA1 LYS 252 HB3 0.10 -0.06 0.03 -0.04 1.79 1.83 2x3hA1 LYS 252 HG2 -0.12 -0.03 -0.10 -0.04 1.46 1.16 2x3hA1 LYS 252 HG3 -0.05 -0.10 -0.12 -0.04 1.46 1.15 2x3hA1 LYS 252 HD2 -0.15 0.08 -0.28 -0.04 1.69 1.30 2x3hA1 LYS 252 HD3 -0.26 0.03 -0.45 -0.04 1.68 0.95 2x3hA1 LYS 252 HE2 -0.45 0.20 -0.02 -0.04 2.99 2.67 2x3hA1 LYS 252 HE3 -1.13 -0.05 -0.11 -0.04 2.99 1.65 2x3hA1 TYR 253 H 0.18 0.24 0.08 -0.55 8.29 8.24 2x3hA1 TYR 253 HA 0.16 0.24 0.77 -0.75 4.56 4.97 2x3hA1 TYR 253 HB2 -0.02 -0.05 -0.16 -0.04 3.06 2.78 2x3hA1 TYR 253 HB3 -0.11 0.05 0.01 -0.04 2.98 2.89 2x3hA1 TYR 253 HD2 0.16 -0.00 -0.12 -0.04 7.15 7.14 2x3hA1 TYR 253 HE2 -0.09 -0.05 -0.09 -0.04 6.85 6.58 2x3hA1 ALA 254 H 0.30 0.47 0.29 -0.55 8.40 8.92 2x3hA1 ALA 254 HA 0.24 0.34 0.63 -0.75 4.34 4.80 2x3hA1 ALA 254 HB3 0.22 0.02 -0.24 -0.04 1.41 1.37 2x3hA1 ALA 255 H 0.14 0.53 0.24 -0.55 8.40 8.77 2x3hA1 ALA 255 HA 0.06 -0.00 0.75 -0.75 4.34 4.39 2x3hA1 ALA 255 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 2x3hA1 VAL 256 H 0.07 0.51 0.20 -0.55 8.24 8.47 2x3hA1 VAL 256 HA 0.05 0.26 0.99 -0.75 4.13 4.67 2x3hA1 VAL 256 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 2x3hA1 VAL 256 HG13 -0.01 -0.01 -0.30 -0.04 0.97 0.62 2x3hA1 VAL 256 HG23 0.03 -0.02 -0.23 -0.04 0.95 0.70 2x3hA1 VAL 257 H -0.04 0.72 0.22 -0.55 8.24 8.58 2x3hA1 VAL 257 HA -0.14 0.08 0.94 -0.75 4.13 4.26 2x3hA1 VAL 257 HB -0.55 -0.01 0.29 -0.04 2.12 1.81 2x3hA1 VAL 257 HG13 -0.53 -0.00 -0.03 -0.04 0.97 0.37 2x3hA1 VAL 257 HG23 -0.29 0.01 -0.11 -0.04 0.95 0.52 2x3hA1 ALA 258 H -0.11 0.77 0.24 -0.55 8.40 8.75 2x3hA1 ALA 258 HA -0.07 0.05 0.38 -0.75 4.34 3.94 2x3hA1 ALA 258 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 2x3hA1 GLY 259 H -0.15 -0.01 -0.15 -0.55 8.43 7.57 2x3hA1 GLY 259 HA2 -0.16 0.06 0.29 -0.51 4.01 3.69 2x3hA1 GLY 259 HA3 -0.12 0.22 0.47 -0.51 4.01 4.07 2x3hA1 LYS 260 H -0.05 0.20 0.12 -0.55 8.42 8.13 2x3hA1 LYS 260 HA -0.01 0.05 0.41 -0.75 4.32 4.01 2x3hA1 LYS 260 HB2 -0.02 0.03 -0.05 -0.04 1.87 1.79 2x3hA1 LYS 260 HB3 -0.01 0.08 0.04 -0.04 1.79 1.86 2x3hA1 LYS 260 HG2 -0.01 -0.01 -0.10 -0.04 1.46 1.29 2x3hA1 LYS 260 HG3 -0.03 -0.08 -0.01 -0.04 1.46 1.30 2x3hA1 LYS 260 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.62 2x3hA1 LYS 260 HD3 0.00 0.05 -0.05 -0.04 1.68 1.64 2x3hA1 LYS 260 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.88 2x3hA1 LYS 260 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2x3hA1 GLY 261 H -0.03 0.06 -0.19 -0.55 8.43 7.72 2x3hA1 GLY 261 HA2 -0.02 0.06 0.41 -0.51 4.01 3.95 2x3hA1 GLY 261 HA3 -0.03 0.40 0.13 -0.51 4.01 4.01 2x3hA1 SER 262 H -0.02 0.24 0.20 -0.55 8.46 8.33 2x3hA1 SER 262 HA 0.01 0.29 1.05 -0.75 4.49 5.09 2x3hA1 SER 262 HB2 0.01 0.05 0.06 -0.04 3.95 4.02 2x3hA1 SER 262 HB3 0.01 -0.02 -0.08 -0.04 3.93 3.79 2x3hA1 THR 263 H 0.02 0.45 0.09 -0.55 8.28 8.29 2x3hA1 THR 263 HA 0.02 0.41 0.49 -0.75 4.39 4.56 2x3hA1 THR 263 HB 0.02 -0.01 0.25 -0.04 4.32 4.54 2x3hA1 THR 263 HG23 0.02 0.02 0.08 -0.04 1.22 1.30 2x3hA1 ASN 264 H 0.01 0.07 -0.22 -0.55 8.53 7.84 2x3hA1 ASN 264 HA 0.00 0.17 1.01 -0.75 4.76 5.19 2x3hA1 ASN 264 HB2 0.00 -0.06 -0.01 -0.04 2.88 2.77 2x3hA1 ASN 264 HB3 -0.00 0.07 -0.04 -0.04 2.79 2.78 2x3hA1 ASN 264 HD21 -0.03 0.44 -0.06 -0.04 7.03 7.34 2x3hA1 ASN 264 HD22 -0.01 -0.06 -0.21 -0.04 7.74 7.42 2x3hA1 LEU 265 H 0.02 0.67 0.34 -0.55 8.37 8.85 2x3hA1 LEU 265 HA 0.04 0.14 1.01 -0.75 4.35 4.79 2x3hA1 LEU 265 HB2 0.03 0.03 0.01 -0.04 1.64 1.68 2x3hA1 LEU 265 HB3 0.03 -0.03 0.22 -0.04 1.64 1.83 2x3hA1 LEU 265 HG 0.04 -0.04 -0.17 -0.04 1.64 1.42 2x3hA1 LEU 265 HD13 0.05 0.02 -0.03 -0.04 0.93 0.93 2x3hA1 LEU 265 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.84 2x3hA1 ILE 266 H 0.05 0.84 0.38 -0.55 8.25 8.97 2x3hA1 ILE 266 HA 0.03 0.32 1.06 -0.75 4.18 4.84 2x3hA1 ILE 266 HB 0.03 0.01 0.23 -0.04 1.89 2.13 2x3hA1 ILE 266 HG12 0.01 0.00 -0.08 -0.04 1.49 1.38 2x3hA1 ILE 266 HG13 0.02 -0.07 -0.39 -0.04 1.21 0.73 2x3hA1 ILE 266 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.74 2x3hA1 ILE 266 HD13 -0.00 -0.00 -0.11 -0.04 0.88 0.72 2x3hA1 SER 267 H 0.04 0.66 0.42 -0.55 8.46 9.03 2x3hA1 SER 267 HA 0.06 0.17 1.13 -0.75 4.49 5.10 2x3hA1 SER 267 HB2 0.05 0.00 -0.28 -0.04 3.95 3.68 2x3hA1 SER 267 HB3 0.04 0.00 0.07 -0.04 3.93 4.00 2x3hA1 ASP 268 H 0.07 0.67 0.33 -0.55 8.40 8.92 2x3hA1 ASP 268 HA 0.05 0.15 0.57 -0.75 4.63 4.64 2x3hA1 ASP 268 HB2 0.03 0.04 0.20 -0.04 2.71 2.94 2x3hA1 ASP 268 HB3 0.02 -0.01 0.20 -0.04 2.70 2.87 2x3hA1 VAL 269 H 0.06 0.69 0.38 -0.55 8.24 8.82 2x3hA1 VAL 269 HA 0.03 0.18 1.05 -0.75 4.13 4.63 2x3hA1 VAL 269 HB 0.05 -0.05 0.15 -0.04 2.12 2.24 2x3hA1 VAL 269 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.81 2x3hA1 VAL 269 HG23 0.04 -0.01 -0.28 -0.04 0.95 0.66 2x3hA1 LEU 270 H 0.01 0.73 0.44 -0.55 8.37 9.01 2x3hA1 LEU 270 HA 0.02 0.23 1.13 -0.75 4.35 4.98 2x3hA1 LEU 270 HB2 -0.00 -0.02 0.07 -0.04 1.64 1.64 2x3hA1 LEU 270 HB3 -0.00 -0.05 0.24 -0.04 1.64 1.79 2x3hA1 LEU 270 HG -0.01 0.05 0.09 -0.04 1.64 1.74 2x3hA1 LEU 270 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 2x3hA1 LEU 270 HD23 -0.01 -0.00 -0.24 -0.04 0.89 0.59 2x3hA1 VAL 271 H 0.03 0.80 0.46 -0.55 8.24 8.98 2x3hA1 VAL 271 HA -0.06 0.27 1.18 -0.75 4.13 4.76 2x3hA1 VAL 271 HB -0.00 -0.04 -0.05 -0.04 2.12 1.99 2x3hA1 VAL 271 HG13 0.10 -0.01 0.03 -0.04 0.97 1.05 2x3hA1 VAL 271 HG23 -0.21 0.02 -0.03 -0.04 0.95 0.68 2x3hA1 ASP 272 H -0.14 0.54 0.44 -0.55 8.40 8.69 2x3hA1 ASP 272 HA 0.00 0.21 0.99 -0.75 4.63 5.08 2x3hA1 ASP 272 HB2 -0.02 0.06 0.04 -0.04 2.71 2.75 2x3hA1 ASP 272 HB3 -0.07 -0.01 0.22 -0.04 2.70 2.81 2x3hA1 TYR 273 H 0.10 0.48 0.33 -0.55 8.29 8.64 2x3hA1 TYR 273 HA -0.03 0.16 0.95 -0.75 4.56 4.88 2x3hA1 TYR 273 HB2 -0.09 0.02 -0.17 -0.04 3.06 2.78 2x3hA1 TYR 273 HB3 -0.07 0.05 0.08 -0.04 2.98 2.99 2x3hA1 TYR 273 HD2 -0.07 -0.01 -0.16 -0.04 7.15 6.87 2x3hA1 TYR 273 HE2 -0.04 0.05 -0.35 -0.04 6.85 6.47 2x3hA1 SER 274 H 0.02 0.02 0.08 -0.55 8.46 8.04 2x3hA1 SER 274 HA 0.03 0.22 0.38 -0.75 4.49 4.37 2x3hA1 SER 274 HB2 0.01 0.06 0.12 -0.04 3.95 4.11 2x3hA1 SER 274 HB3 0.02 -0.09 0.17 -0.04 3.93 3.99 2x3hA1 THR 275 H -0.00 -0.01 -0.38 -0.55 8.28 7.34 2x3hA1 THR 275 HA 0.00 0.29 1.01 -0.75 4.39 4.95 2x3hA1 THR 275 HB -0.01 0.03 0.17 -0.04 4.32 4.46 2x3hA1 THR 275 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.03 2x3hA1 SER 276 H 0.04 0.53 -0.09 -0.55 8.46 8.39 2x3hA1 SER 276 HA -0.00 0.16 0.68 -0.75 4.49 4.57 2x3hA1 SER 276 HB2 0.02 -0.04 0.05 -0.04 3.95 3.94 2x3hA1 SER 276 HB3 0.22 0.11 0.17 -0.04 3.93 4.39 2x3hA1 ASP 277 H -0.01 0.21 0.14 -0.55 8.40 8.20 2x3hA1 ASP 277 HA 0.01 -0.01 0.83 -0.75 4.63 4.70 2x3hA1 ASP 277 HB2 0.00 -0.00 0.14 -0.04 2.71 2.81 2x3hA1 ASP 277 HB3 -0.01 0.03 0.04 -0.04 2.70 2.72 2x3hA1 ALA 278 H 0.07 0.04 -0.33 -0.55 8.40 7.64 2x3hA1 ALA 278 HA 0.06 0.07 0.43 -0.75 4.34 4.15 2x3hA1 ALA 278 HB3 0.07 0.02 -0.17 -0.04 1.41 1.29 2x3hA1 ARG 279 H 0.04 0.11 0.21 -0.55 8.46 8.26 2x3hA1 ARG 279 HA -0.03 0.26 0.86 -0.75 4.34 4.68 2x3hA1 ARG 279 HB2 0.03 -0.05 0.10 -0.04 1.90 1.94 2x3hA1 ARG 279 HB3 0.00 -0.00 0.08 -0.04 1.80 1.84 2x3hA1 ARG 279 HG2 0.02 0.09 0.00 -0.04 1.67 1.74 2x3hA1 ARG 279 HG3 0.02 -0.05 0.04 -0.04 1.67 1.64 2x3hA1 ARG 279 HD2 -0.01 0.22 0.05 -0.04 3.22 3.44 2x3hA1 ARG 279 HD3 0.00 -0.06 -0.04 -0.04 3.22 3.08 2x3hA1 GLN 280 H -0.01 0.13 -0.03 -0.55 8.47 8.02 2x3hA1 GLN 280 HA -0.20 0.10 0.69 -0.75 4.36 4.20 2x3hA1 GLN 280 HB2 0.09 -0.02 0.11 -0.04 2.15 2.30 2x3hA1 GLN 280 HB3 -0.09 0.03 -0.08 -0.04 2.02 1.84 2x3hA1 GLN 280 HG2 -0.03 0.02 -0.07 -0.04 2.40 2.28 2x3hA1 GLN 280 HG3 0.02 -0.06 -0.45 -0.04 2.39 1.87 2x3hA1 GLN 280 HE21 0.09 -0.01 -0.06 -0.04 6.97 6.95 2x3hA1 GLN 280 HE22 0.04 0.01 -0.07 -0.04 7.69 7.63 2x3hA1 ALA 281 H -0.42 0.73 -0.02 -0.55 8.40 8.15 2x3hA1 ALA 281 HA -0.56 0.12 0.42 -0.75 4.34 3.56 2x3hA1 ALA 281 HB3 -1.27 -0.00 -0.10 -0.04 1.41 -0.00 2x3hA1 HIS 282 H -0.03 0.40 0.14 -0.55 8.41 8.38 2x3hA1 HIS 282 HA -0.17 0.33 0.92 -0.75 4.63 4.95 2x3hA1 HIS 282 HB2 -0.16 0.06 0.07 -0.04 3.26 3.19 2x3hA1 HIS 282 HB3 -0.11 -0.09 -0.23 -0.04 3.20 2.73 2x3hA1 HIS 282 HD2 -0.14 -0.05 -0.19 -0.04 6.97 6.55 2x3hA1 HIS 282 HE1 -0.49 -0.05 -0.18 -0.04 7.75 6.99 2x3hA1 GLY 283 H 0.04 0.49 0.21 -0.55 8.43 8.63 2x3hA1 GLY 283 HA2 0.13 0.02 0.72 -0.51 4.01 4.37 2x3hA1 GLY 283 HA3 0.07 0.13 0.48 -0.51 4.01 4.18 2x3hA1 VAL 284 H -0.01 0.63 0.28 -0.55 8.24 8.59 2x3hA1 VAL 284 HA -0.00 0.26 1.04 -0.75 4.13 4.67 2x3hA1 VAL 284 HB -0.07 -0.01 0.10 -0.04 2.12 2.10 2x3hA1 VAL 284 HG13 -0.06 0.00 -0.13 -0.04 0.97 0.74 2x3hA1 VAL 284 HG23 0.01 -0.02 -0.14 -0.04 0.95 0.76 2x3hA1 THR 285 H -0.06 0.54 0.39 -0.55 8.28 8.60 2x3hA1 THR 285 HA -0.16 0.23 1.07 -0.75 4.39 4.77 2x3hA1 THR 285 HB -0.09 0.03 0.08 -0.04 4.32 4.31 2x3hA1 THR 285 HG23 -0.12 0.02 -0.17 -0.04 1.22 0.91 2x3hA1 VAL 286 H -0.17 0.69 0.35 -0.55 8.24 8.56 2x3hA1 VAL 286 HA -0.08 -0.01 0.73 -0.75 4.13 4.01 2x3hA1 VAL 286 HB -0.09 0.02 -0.17 -0.04 2.12 1.84 2x3hA1 VAL 286 HG13 -0.16 0.01 -0.11 -0.04 0.97 0.68 2x3hA1 VAL 286 HG23 0.03 0.03 -0.17 -0.04 0.95 0.79 2x3hA1 GLU 287 H -0.03 0.55 0.19 -0.55 8.60 8.76 2x3hA1 GLU 287 HA 0.03 0.21 1.03 -0.75 4.29 4.80 2x3hA1 GLU 287 HB2 -0.02 -0.12 -0.13 -0.04 2.09 1.78 2x3hA1 GLU 287 HB3 -0.02 0.01 -0.29 -0.04 1.99 1.65 2x3hA1 GLU 287 HG2 0.01 0.06 -0.04 -0.04 2.34 2.33 2x3hA1 GLU 287 HG3 0.02 0.06 0.01 -0.04 2.34 2.39 2x3hA1 GLY 288 H 0.01 0.11 0.15 -0.55 8.43 8.15 2x3hA1 GLY 288 HA2 0.02 0.16 0.48 -0.51 4.01 4.16 2x3hA1 GLY 288 HA3 0.01 0.33 0.18 -0.51 4.01 4.02 2x3hA1 SER 289 H 0.02 0.42 0.17 -0.55 8.46 8.52 2x3hA1 SER 289 HA 0.06 0.36 1.10 -0.75 4.49 5.26 2x3hA1 SER 289 HB2 0.03 0.04 0.04 -0.04 3.95 4.02 2x3hA1 SER 289 HB3 0.03 0.03 -0.12 -0.04 3.93 3.82 2x3hA1 ASP 290 H 0.06 0.48 0.13 -0.55 8.40 8.52 2x3hA1 ASP 290 HA 0.06 0.42 0.46 -0.75 4.63 4.82 2x3hA1 ASP 290 HB2 0.03 -0.00 -0.04 -0.04 2.71 2.65 2x3hA1 ASP 290 HB3 0.03 -0.02 0.28 -0.04 2.70 2.95 2x3hA1 ASN 291 H 0.08 0.04 -0.31 -0.55 8.53 7.79 2x3hA1 ASN 291 HA 0.05 0.20 0.99 -0.75 4.76 5.25 2x3hA1 ASN 291 HB2 0.07 -0.07 -0.08 -0.04 2.88 2.77 2x3hA1 ASN 291 HB3 0.05 0.07 -0.01 -0.04 2.79 2.86 2x3hA1 ASN 291 HD21 0.02 0.39 -0.06 -0.04 7.03 7.34 2x3hA1 ASN 291 HD22 0.05 -0.07 -0.33 -0.04 7.74 7.36 2x3hA1 VAL 292 H 0.07 0.68 0.40 -0.55 8.24 8.83 2x3hA1 VAL 292 HA 0.21 0.15 1.01 -0.75 4.13 4.74 2x3hA1 VAL 292 HB 0.07 -0.03 0.24 -0.04 2.12 2.35 2x3hA1 VAL 292 HG13 0.12 -0.02 -0.14 -0.04 0.97 0.90 2x3hA1 VAL 292 HG23 0.05 0.02 -0.11 -0.04 0.95 0.87 2x3hA1 ILE 293 H 0.21 0.62 0.23 -0.55 8.25 8.76 2x3hA1 ILE 293 HA 0.07 0.22 1.01 -0.75 4.18 4.73 2x3hA1 ILE 293 HB 0.03 0.01 0.30 -0.04 1.89 2.19 2x3hA1 ILE 293 HG12 0.01 -0.02 -0.12 -0.04 1.49 1.32 2x3hA1 ILE 293 HG13 0.06 -0.06 -0.57 -0.04 1.21 0.60 2x3hA1 ILE 293 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.77 2x3hA1 ILE 293 HD13 -0.02 0.00 -0.19 -0.04 0.88 0.63 2x3hA1 ASN 294 H 0.09 0.91 0.39 -0.55 8.53 9.37 2x3hA1 ASN 294 HA 0.16 0.03 1.01 -0.75 4.76 5.21 2x3hA1 ASN 294 HB2 0.14 0.03 0.00 -0.04 2.88 3.01 2x3hA1 ASN 294 HB3 0.10 -0.04 0.17 -0.04 2.79 2.98 2x3hA1 ASN 294 HD21 0.12 0.02 -0.00 -0.04 7.03 7.12 2x3hA1 ASN 294 HD22 0.10 -0.03 -0.04 -0.04 7.74 7.73 2x3hA1 ASN 295 H 0.14 0.18 0.31 -0.55 8.53 8.61 2x3hA1 ASN 295 HA 0.39 0.06 0.37 -0.75 4.76 4.83 2x3hA1 ASN 295 HB2 0.11 -0.03 -0.02 -0.04 2.88 2.90 2x3hA1 ASN 295 HB3 0.12 0.01 0.19 -0.04 2.79 3.07 2x3hA1 ASN 295 HD21 0.12 0.05 -0.01 -0.04 7.03 7.14 2x3hA1 ASN 295 HD22 0.08 -0.01 -0.01 -0.04 7.74 7.76 2x3hA1 VAL 296 H 0.15 0.53 0.30 -0.55 8.24 8.67 2x3hA1 VAL 296 HA 0.10 0.25 1.00 -0.75 4.13 4.72 2x3hA1 VAL 296 HB 0.07 -0.09 0.21 -0.04 2.12 2.27 2x3hA1 VAL 296 HG13 0.08 0.01 -0.09 -0.04 0.97 0.92 2x3hA1 VAL 296 HG23 0.04 0.02 -0.12 -0.04 0.95 0.85 2x3hA1 LEU 297 H 0.09 0.77 0.39 -0.55 8.37 9.07 2x3hA1 LEU 297 HA 0.21 0.14 1.03 -0.75 4.35 4.97 2x3hA1 LEU 297 HB2 -0.11 -0.02 0.06 -0.04 1.64 1.52 2x3hA1 LEU 297 HB3 -0.01 0.00 0.29 -0.04 1.64 1.89 2x3hA1 LEU 297 HG -0.01 -0.05 -0.04 -0.04 1.64 1.50 2x3hA1 LEU 297 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 2x3hA1 LEU 297 HD23 -0.16 -0.00 0.01 -0.04 0.89 0.70 2x3hA1 MET 298 H 0.18 0.55 0.37 -0.55 8.47 9.02 2x3hA1 MET 298 HA 0.13 0.37 1.17 -0.75 4.52 5.43 2x3hA1 MET 298 HB2 0.17 -0.04 -0.11 -0.04 2.15 2.12 2x3hA1 MET 298 HB3 0.30 -0.04 0.06 -0.04 2.03 2.31 2x3hA1 MET 298 HG2 0.12 -0.04 -0.32 -0.04 2.63 2.35 2x3hA1 MET 298 HG3 0.22 0.06 -0.09 -0.04 2.56 2.71 2x3hA1 MET 298 HE3 -0.40 0.01 -0.41 -0.04 2.10 1.26 2x3hA1 SER 299 H 0.13 0.55 0.41 -0.55 8.46 9.00 2x3hA1 SER 299 HA 0.28 0.21 0.58 -0.75 4.49 4.80 2x3hA1 SER 299 HB2 0.09 0.02 0.29 -0.04 3.95 4.31 2x3hA1 SER 299 HB3 0.10 0.06 -0.09 -0.04 3.93 3.95 2x3hA1 GLY 300 H 0.11 0.28 0.22 -0.55 8.43 8.49 2x3hA1 GLY 300 HA2 0.05 0.11 0.34 -0.51 4.01 4.00 2x3hA1 GLY 300 HA3 0.07 -0.17 0.59 -0.51 4.01 3.98 2x3hA1 CYS 301 H 0.02 0.11 -0.17 -0.55 8.50 7.91 2x3hA1 CYS 301 HA -0.10 0.32 0.88 -0.75 4.58 4.93 2x3hA1 CYS 301 HB2 -0.71 -0.03 -0.00 -0.04 2.97 2.19 2x3hA1 CYS 301 HB3 -0.37 0.04 -0.15 -0.04 2.97 2.45 2x3hA1 ASP 302 H -0.02 0.38 0.05 -0.55 8.40 8.26 2x3hA1 ASP 302 HA 0.04 0.06 0.94 -0.75 4.63 4.92 2x3hA1 ASP 302 HB2 0.02 0.06 0.15 -0.04 2.71 2.90 2x3hA1 ASP 302 HB3 0.03 -0.05 -0.03 -0.04 2.70 2.60 2x3hA1 GLY 303 H -0.06 0.10 -0.12 -0.55 8.43 7.81 2x3hA1 GLY 303 HA2 -0.05 0.13 0.37 -0.51 4.01 3.95 2x3hA1 GLY 303 HA3 -0.02 0.19 0.79 -0.51 4.01 4.46 2x3hA1 THR 304 H -0.03 0.06 -0.11 -0.55 8.28 7.65 2x3hA1 THR 304 HA -0.03 0.27 0.81 -0.75 4.39 4.69 2x3hA1 THR 304 HB -0.01 0.02 -0.16 -0.04 4.32 4.12 2x3hA1 THR 304 HG23 -0.01 -0.01 -0.30 -0.04 1.22 0.86 2x3hA1 ASN 305 H -0.02 0.60 0.08 -0.55 8.53 8.64 2x3hA1 ASN 305 HA -0.02 0.25 0.78 -0.75 4.76 5.02 2x3hA1 ASN 305 HB2 -0.00 0.13 0.22 -0.04 2.88 3.19 2x3hA1 ASN 305 HB3 -0.03 0.25 -0.05 -0.04 2.79 2.92 2x3hA1 ASN 305 HD21 -0.00 -0.10 -0.07 -0.04 7.03 6.82 2x3hA1 ASN 305 HD22 -0.00 0.37 -0.35 -0.04 7.74 7.71 2x3hA1 SER 306 H 0.00 0.54 0.14 -0.55 8.46 8.60 2x3hA1 SER 306 HA 0.00 0.13 0.28 -0.75 4.49 4.15 2x3hA1 SER 306 HB2 -0.00 0.00 -0.03 -0.04 3.95 3.88 2x3hA1 SER 306 HB3 0.00 -0.02 -0.41 -0.04 3.93 3.47 2x3hA1 LEU 307 H -0.00 -0.00 -0.44 -0.55 8.37 7.38 2x3hA1 LEU 307 HA -0.00 0.23 0.76 -0.75 4.35 4.59 2x3hA1 LEU 307 HB2 -0.00 -0.05 -0.01 -0.04 1.64 1.53 2x3hA1 LEU 307 HB3 -0.00 0.03 0.12 -0.04 1.64 1.75 2x3hA1 LEU 307 HG -0.00 -0.08 -0.10 -0.04 1.64 1.42 2x3hA1 LEU 307 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 2x3hA1 LEU 307 HD23 -0.00 0.04 -0.10 -0.04 0.89 0.78 2x3hA1 GLY 308 H -0.00 0.48 -0.34 -0.55 8.43 8.02 2x3hA1 GLY 308 HA2 -0.01 0.06 0.23 -0.51 4.01 3.78 2x3hA1 GLY 308 HA3 -0.00 0.11 0.49 -0.51 4.01 4.10 2x3hA1 GLN 309 H -0.01 -0.08 -0.30 -0.55 8.47 7.53 2x3hA1 GLN 309 HA -0.01 0.13 0.52 -0.75 4.36 4.24 2x3hA1 GLN 309 HB2 -0.01 -0.03 -0.04 -0.04 2.15 2.03 2x3hA1 GLN 309 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 2x3hA1 GLN 309 HG2 -0.00 0.03 -0.04 -0.04 2.40 2.35 2x3hA1 GLN 309 HG3 -0.00 0.02 -0.21 -0.04 2.39 2.16 2x3hA1 GLN 309 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2x3hA1 GLN 309 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 2x3hA1 ARG 310 H -0.01 0.07 0.18 -0.55 8.46 8.14 2x3hA1 ARG 310 HA -0.02 0.23 0.53 -0.75 4.34 4.33 2x3hA1 ARG 310 HB2 -0.02 -0.05 0.12 -0.04 1.90 1.91 2x3hA1 ARG 310 HB3 -0.02 0.02 0.05 -0.04 1.80 1.80 2x3hA1 ARG 310 HG2 -0.01 0.07 0.08 -0.04 1.67 1.76 2x3hA1 ARG 310 HG3 -0.01 -0.04 0.12 -0.04 1.67 1.70 2x3hA1 ARG 310 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.20 2x3hA1 ARG 310 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 2x3hA1 GLN 311 H -0.05 0.59 0.06 -0.55 8.47 8.52 2x3hA1 GLN 311 HA -0.08 0.35 0.82 -0.75 4.36 4.70 2x3hA1 GLN 311 HB2 -0.07 0.09 -0.32 -0.04 2.15 1.81 2x3hA1 GLN 311 HB3 -0.09 -0.21 -0.40 -0.04 2.02 1.28 2x3hA1 GLN 311 HG2 -0.23 0.04 -0.50 -0.04 2.40 1.67 2x3hA1 GLN 311 HG3 -0.17 0.04 -0.41 -0.04 2.39 1.82 2x3hA1 GLN 311 HE21 -0.01 0.04 -0.03 -0.04 6.97 6.93 2x3hA1 GLN 311 HE22 -0.07 0.47 -0.12 -0.04 7.69 7.93 2x3hA1 THR 312 H -0.12 0.49 0.17 -0.55 8.28 8.28 2x3hA1 THR 312 HA -0.12 0.07 0.77 -0.75 4.39 4.36 2x3hA1 THR 312 HB -0.13 0.02 0.02 -0.04 4.32 4.18 2x3hA1 THR 312 HG23 -0.06 0.01 -0.02 -0.04 1.22 1.11 2x3hA1 ALA 313 H -0.17 0.13 0.12 -0.55 8.40 7.94 2x3hA1 ALA 313 HA -0.44 0.29 0.78 -0.75 4.34 4.22 2x3hA1 ALA 313 HB3 -0.45 -0.01 -0.15 -0.04 1.41 0.77 2x3hA1 THR 314 H -0.36 0.54 0.02 -0.55 8.28 7.94 2x3hA1 THR 314 HA -0.08 0.15 0.31 -0.75 4.39 4.01 2x3hA1 THR 314 HB -0.38 -0.01 -0.04 -0.04 4.32 3.84 2x3hA1 THR 314 HG23 -0.04 -0.05 -0.34 -0.04 1.22 0.75 2x3hA1 ILE 315 H 0.04 0.56 0.18 -0.55 8.25 8.48 2x3hA1 ILE 315 HA 0.05 -0.05 0.54 -0.75 4.18 3.96 2x3hA1 ILE 315 HB 0.22 0.03 0.05 -0.04 1.89 2.15 2x3hA1 ILE 315 HG12 0.05 -0.02 -0.06 -0.04 1.49 1.43 2x3hA1 ILE 315 HG13 0.12 -0.06 0.05 -0.04 1.21 1.27 2x3hA1 ILE 315 HG23 0.01 0.06 -0.05 -0.04 0.93 0.90 2x3hA1 ILE 315 HD13 0.14 0.03 -0.16 -0.04 0.88 0.85 2x3hA1 ALA 316 H -0.05 0.41 0.07 -0.55 8.40 8.28 2x3hA1 ALA 316 HA -0.17 0.31 0.79 -0.75 4.34 4.52 2x3hA1 ALA 316 HB3 -0.16 -0.00 -0.06 -0.04 1.41 1.15 2x3hA1 ARG 317 H -0.28 0.56 0.29 -0.55 8.46 8.48 2x3hA1 ARG 317 HA -0.08 0.22 1.03 -0.75 4.34 4.75 2x3hA1 ARG 317 HB2 0.08 0.02 -0.12 -0.04 1.90 1.84 2x3hA1 ARG 317 HB3 -0.03 -0.06 0.12 -0.04 1.80 1.79 2x3hA1 ARG 317 HG2 0.01 -0.06 -0.34 -0.04 1.67 1.24 2x3hA1 ARG 317 HG3 0.05 0.04 -0.08 -0.04 1.67 1.64 2x3hA1 ARG 317 HD2 0.22 0.03 -0.13 -0.04 3.22 3.31 2x3hA1 ARG 317 HD3 0.00 -0.03 -0.12 -0.04 3.22 3.04 2x3hA1 PHE 318 H 0.19 0.79 0.30 -0.55 8.34 9.07 2x3hA1 PHE 318 HA 0.05 0.20 0.88 -0.75 4.62 5.00 2x3hA1 PHE 318 HB2 0.24 -0.04 0.28 -0.04 3.15 3.59 2x3hA1 PHE 318 HB3 0.15 0.09 -0.01 -0.04 3.06 3.25 2x3hA1 PHE 318 HD2 -0.04 0.12 -0.15 -0.04 7.28 7.17 2x3hA1 PHE 318 HE2 -0.06 -0.02 -0.27 -0.04 7.38 7.00 2x3hA1 PHE 318 HZ -0.02 -0.02 -0.27 -0.04 7.32 6.97 2x3hA1 ILE 319 H 0.06 0.74 0.33 -0.55 8.25 8.83 2x3hA1 ILE 319 HA 0.08 0.00 0.37 -0.75 4.18 3.88 2x3hA1 ILE 319 HB 0.02 0.02 0.01 -0.04 1.89 1.90 2x3hA1 ILE 319 HG12 0.02 0.00 -0.13 -0.04 1.49 1.34 2x3hA1 ILE 319 HG13 -0.02 0.05 -0.16 -0.04 1.21 1.05 2x3hA1 ILE 319 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.74 2x3hA1 ILE 319 HD13 -0.03 -0.02 -0.15 -0.04 0.88 0.65 2x3hA1 GLY 320 H 0.07 0.06 0.18 -0.55 8.43 8.20 2x3hA1 GLY 320 HA2 0.05 -0.03 0.35 -0.51 4.01 3.87 2x3hA1 GLY 320 HA3 0.04 0.04 0.32 -0.51 4.01 3.90 2x3hA1 THR 321 H 0.04 0.14 0.19 -0.55 8.28 8.10 2x3hA1 THR 321 HA 0.04 0.27 0.44 -0.75 4.39 4.39 2x3hA1 THR 321 HB 0.02 0.04 0.17 -0.04 4.32 4.50 2x3hA1 THR 321 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.16 2x3hA1 ALA 322 H 0.08 0.35 -0.36 -0.55 8.40 7.93 2x3hA1 ALA 322 HA 0.08 0.31 0.25 -0.75 4.34 4.22 2x3hA1 ALA 322 HB3 0.20 -0.06 -0.09 -0.04 1.41 1.43 2x3hA1 ASN 323 H 0.08 0.46 0.32 -0.55 8.53 8.85 2x3hA1 ASN 323 HA 0.02 0.31 1.02 -0.75 4.76 5.36 2x3hA1 ASN 323 HB2 0.00 -0.04 0.06 -0.04 2.88 2.86 2x3hA1 ASN 323 HB3 0.02 0.17 -0.12 -0.04 2.79 2.81 2x3hA1 ASN 323 HD21 0.02 -0.11 -0.05 -0.04 7.03 6.85 2x3hA1 ASN 323 HD22 0.03 0.46 0.04 -0.04 7.74 8.23 2x3hA1 ASN 324 H -0.00 0.48 0.15 -0.55 8.53 8.61 2x3hA1 ASN 324 HA 0.02 0.38 0.48 -0.75 4.76 4.89 2x3hA1 ASN 324 HB2 0.03 0.01 -0.14 -0.04 2.88 2.73 2x3hA1 ASN 324 HB3 0.03 -0.03 0.29 -0.04 2.79 3.03 2x3hA1 ASN 324 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.96 2x3hA1 ASN 324 HD22 0.01 -0.02 -0.18 -0.04 7.74 7.50 2x3hA1 ASN 325 H 0.08 0.04 -0.30 -0.55 8.53 7.81 2x3hA1 ASN 325 HA 0.15 0.24 0.89 -0.75 4.76 5.29 2x3hA1 ASN 325 HB2 0.37 -0.06 -0.12 -0.04 2.88 3.04 2x3hA1 ASN 325 HB3 0.28 0.04 -0.03 -0.04 2.79 3.03 2x3hA1 ASN 325 HD21 0.15 0.41 -0.09 -0.04 7.03 7.46 2x3hA1 ASN 325 HD22 0.27 -0.04 -0.29 -0.04 7.74 7.64 2x3hA1 TYR 326 H 0.25 0.58 0.38 -0.55 8.29 8.94 2x3hA1 TYR 326 HA 0.08 0.31 1.01 -0.75 4.56 5.21 2x3hA1 TYR 326 HB2 0.10 0.06 0.02 -0.04 3.06 3.20 2x3hA1 TYR 326 HB3 0.07 -0.06 0.19 -0.04 2.98 3.14 2x3hA1 TYR 326 HD2 0.10 -0.06 -0.12 -0.04 7.15 7.03 2x3hA1 TYR 326 HE2 -0.12 -0.05 -0.08 -0.04 6.85 6.55 2x3hA1 ALA 327 H -0.58 0.63 0.40 -0.55 8.40 8.30 2x3hA1 ALA 327 HA -0.15 0.36 0.91 -0.75 4.34 4.70 2x3hA1 ALA 327 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.34 2x3hA1 SER 328 H -0.13 0.57 0.44 -0.55 8.46 8.79 2x3hA1 SER 328 HA -0.33 0.35 1.19 -0.75 4.49 4.93 2x3hA1 SER 328 HB2 -0.08 0.05 0.19 -0.04 3.95 4.07 2x3hA1 SER 328 HB3 0.00 0.05 0.15 -0.04 3.93 4.10 2x3hA1 VAL 329 H -0.33 0.65 0.49 -0.55 8.24 8.51 2x3hA1 VAL 329 HA -0.03 0.16 1.14 -0.75 4.13 4.65 2x3hA1 VAL 329 HB -0.03 0.01 -0.01 -0.04 2.12 2.05 2x3hA1 VAL 329 HG13 -0.07 -0.01 -0.37 -0.04 0.97 0.49 2x3hA1 VAL 329 HG23 -0.13 0.03 -0.12 -0.04 0.95 0.68 2x3hA1 PHE 330 H 0.17 0.63 0.32 -0.55 8.34 8.91 2x3hA1 PHE 330 HA 0.02 0.22 0.96 -0.75 4.62 5.06 2x3hA1 PHE 330 HB2 0.02 -0.03 0.38 -0.04 3.15 3.48 2x3hA1 PHE 330 HB3 0.01 0.01 0.17 -0.04 3.06 3.22 2x3hA1 PHE 330 HD2 0.05 0.07 -0.14 -0.04 7.28 7.22 2x3hA1 PHE 330 HE2 0.05 0.01 -0.12 -0.04 7.38 7.28 2x3hA1 PHE 330 HZ 0.04 0.03 -0.05 -0.04 7.32 7.30 2x3hA1 PRO 331 HA -0.09 0.08 0.64 -0.51 4.44 4.56 2x3hA1 PRO 331 HB2 -0.70 0.13 0.18 -0.04 2.28 1.85 2x3hA1 PRO 331 HB3 -0.19 -0.04 0.11 -0.04 2.02 1.86 2x3hA1 PRO 331 HG2 -0.16 0.06 0.05 -0.04 2.03 1.93 2x3hA1 PRO 331 HG3 -0.14 0.01 0.06 -0.04 2.03 1.91 2x3hA1 PRO 331 HD2 -0.06 0.48 0.26 -0.04 3.68 4.32 2x3hA1 PRO 331 HD3 -0.09 0.01 -0.16 -0.04 3.65 3.37 2x3hA1 SER 332 H 0.07 0.55 0.18 -0.55 8.46 8.71 2x3hA1 SER 332 HA -0.02 0.02 0.57 -0.75 4.49 4.32 2x3hA1 SER 332 HB2 0.07 0.07 0.23 -0.04 3.95 4.28 2x3hA1 SER 332 HB3 0.02 -0.05 0.17 -0.04 3.93 4.04 2x3hA1 TYR 333 H -0.31 0.75 0.05 -0.55 8.29 8.22 2x3hA1 TYR 333 HA 0.02 0.00 0.61 -0.75 4.56 4.43 2x3hA1 TYR 333 HB2 0.00 0.12 0.16 -0.04 3.06 3.30 2x3hA1 TYR 333 HB3 0.03 -0.10 -0.14 -0.04 2.98 2.73 2x3hA1 TYR 333 HD2 0.01 0.06 -0.43 -0.04 7.15 6.75 2x3hA1 TYR 333 HE2 -0.02 0.13 -0.16 -0.04 6.85 6.76 2x3hA1 SER 334 H 0.17 0.10 0.17 -0.55 8.46 8.35 2x3hA1 SER 334 HA 0.05 0.19 0.69 -0.75 4.49 4.66 2x3hA1 SER 334 HB2 0.04 0.03 0.09 -0.04 3.95 4.07 2x3hA1 SER 334 HB3 0.05 -0.04 0.05 -0.04 3.93 3.94 2x3hA1 ALA 335 H 0.23 0.41 0.11 -0.55 8.40 8.60 2x3hA1 ALA 335 HA 0.05 0.03 0.34 -0.75 4.34 4.00 2x3hA1 ALA 335 HB3 -0.04 -0.06 -0.13 -0.04 1.41 1.14 2x3hA1 THR 336 H 0.03 0.05 0.13 -0.55 8.28 7.94 2x3hA1 THR 336 HA 0.04 0.19 0.21 -0.75 4.39 4.07 2x3hA1 THR 336 HB 0.01 -0.11 -0.01 -0.04 4.32 4.17 2x3hA1 THR 336 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 2x3hA1 GLY 337 H 0.02 -0.09 -0.12 -0.55 8.43 7.70 2x3hA1 GLY 337 HA2 0.00 0.23 0.38 -0.51 4.01 4.11 2x3hA1 GLY 337 HA3 -0.02 0.14 0.34 -0.51 4.01 3.95 2x3hA1 VAL 338 H -0.01 0.34 0.29 -0.55 8.24 8.31 2x3hA1 VAL 338 HA 0.11 0.05 0.86 -0.75 4.13 4.39 2x3hA1 VAL 338 HB -0.03 0.15 0.27 -0.04 2.12 2.47 2x3hA1 VAL 338 HG13 -0.05 -0.04 -0.05 -0.04 0.97 0.79 2x3hA1 VAL 338 HG23 -0.06 0.04 -0.15 -0.04 0.95 0.74 2x3hA1 ILE 339 H -0.06 0.72 0.47 -0.55 8.25 8.83 2x3hA1 ILE 339 HA -0.11 0.20 1.08 -0.75 4.18 4.60 2x3hA1 ILE 339 HB -0.21 -0.01 0.15 -0.04 1.89 1.79 2x3hA1 ILE 339 HG12 -0.08 0.00 -0.08 -0.04 1.49 1.29 2x3hA1 ILE 339 HG13 -0.07 -0.11 -0.23 -0.04 1.21 0.75 2x3hA1 ILE 339 HG23 -0.69 0.01 -0.18 -0.04 0.93 0.02 2x3hA1 ILE 339 HD13 -0.04 0.01 -0.06 -0.04 0.88 0.74 2x3hA1 THR 340 H -0.11 0.58 0.35 -0.55 8.28 8.55 2x3hA1 THR 340 HA -0.06 0.27 0.98 -0.75 4.39 4.83 2x3hA1 THR 340 HB 0.00 -0.09 0.15 -0.04 4.32 4.35 2x3hA1 THR 340 HG23 0.06 -0.01 -0.23 -0.04 1.22 1.00 2x3hA1 PHE 341 H 0.08 0.81 0.22 -0.55 8.34 8.89 2x3hA1 PHE 341 HA 0.18 0.07 0.90 -0.75 4.62 5.02 2x3hA1 PHE 341 HB2 0.03 0.03 0.20 -0.04 3.15 3.38 2x3hA1 PHE 341 HB3 0.01 0.12 0.02 -0.04 3.06 3.17 2x3hA1 PHE 341 HD2 -0.10 0.03 -0.16 -0.04 7.28 7.00 2x3hA1 PHE 341 HE2 -0.45 -0.02 -0.22 -0.04 7.38 6.64 2x3hA1 PHE 341 HZ -0.12 0.06 -0.18 -0.04 7.32 7.04 2x3hA1 GLU 342 H 0.23 0.56 0.21 -0.55 8.60 9.06 2x3hA1 GLU 342 HA 0.11 0.07 0.58 -0.75 4.29 4.29 2x3hA1 GLU 342 HB2 0.11 0.09 0.24 -0.04 2.09 2.49 2x3hA1 GLU 342 HB3 0.08 -0.12 0.22 -0.04 1.99 2.12 2x3hA1 GLU 342 HG2 0.09 0.00 -0.06 -0.04 2.34 2.33 2x3hA1 GLU 342 HG3 0.11 0.21 -0.05 -0.04 2.34 2.58 2x3hA1 SER 343 H 0.06 0.06 0.19 -0.55 8.46 8.23 2x3hA1 SER 343 HA 0.05 0.12 0.06 -0.75 4.49 3.97 2x3hA1 SER 343 HB2 0.03 0.03 0.11 -0.04 3.95 4.08 2x3hA1 SER 343 HB3 0.04 -0.04 0.16 -0.04 3.93 4.05 2x3hA1 GLY 344 H 0.05 -0.00 -0.24 -0.55 8.43 7.70 2x3hA1 GLY 344 HA2 0.02 0.11 0.62 -0.51 4.01 4.24 2x3hA1 GLY 344 HA3 0.03 -0.11 0.20 -0.51 4.01 3.62 2x3hA1 SER 345 H 0.06 0.40 -0.21 -0.55 8.46 8.16 2x3hA1 SER 345 HA 0.05 0.20 0.29 -0.75 4.49 4.28 2x3hA1 SER 345 HB2 0.13 0.01 -0.03 -0.04 3.95 4.02 2x3hA1 SER 345 HB3 0.16 -0.07 -0.09 -0.04 3.93 3.89 2x3hA1 THR 346 H -0.01 0.50 0.31 -0.55 8.28 8.53 2x3hA1 THR 346 HA -0.12 0.22 0.90 -0.75 4.39 4.63 2x3hA1 THR 346 HB -0.06 0.00 0.14 -0.04 4.32 4.36 2x3hA1 THR 346 HG23 -0.03 0.04 -0.25 -0.04 1.22 0.93 2x3hA1 ARG 347 H -0.14 0.51 -0.24 -0.55 8.46 8.04 2x3hA1 ARG 347 HA -0.10 0.33 0.28 -0.75 4.34 4.09 2x3hA1 ARG 347 HB2 -0.04 -0.04 -0.11 -0.04 1.90 1.66 2x3hA1 ARG 347 HB3 -0.04 -0.04 0.24 -0.04 1.80 1.92 2x3hA1 ARG 347 HG2 -0.07 0.14 0.07 -0.04 1.67 1.77 2x3hA1 ARG 347 HG3 -0.06 -0.09 0.00 -0.04 1.67 1.48 2x3hA1 ARG 347 HD2 -0.04 0.02 0.07 -0.04 3.22 3.23 2x3hA1 ARG 347 HD3 -0.03 -0.09 0.03 -0.04 3.22 3.09 2x3hA1 ASN 348 H -0.23 0.08 -0.35 -0.55 8.53 7.48 2x3hA1 ASN 348 HA -0.05 0.30 0.94 -0.75 4.76 5.20 2x3hA1 ASN 348 HB2 -0.51 -0.05 -0.03 -0.04 2.88 2.25 2x3hA1 ASN 348 HB3 -0.77 -0.00 -0.14 -0.04 2.79 1.85 2x3hA1 ASN 348 HD21 0.02 0.43 -0.16 -0.04 7.03 7.28 2x3hA1 ASN 348 HD22 -0.19 -0.06 -0.21 -0.04 7.74 7.24 2x3hA1 PHE 349 H 0.12 0.65 0.31 -0.55 8.34 8.87 2x3hA1 PHE 349 HA -0.08 0.21 0.94 -0.75 4.62 4.93 2x3hA1 PHE 349 HB2 -0.03 0.02 -0.07 -0.04 3.15 3.03 2x3hA1 PHE 349 HB3 0.10 0.01 0.18 -0.04 3.06 3.31 2x3hA1 PHE 349 HD2 0.06 0.05 -0.08 -0.04 7.28 7.27 2x3hA1 PHE 349 HE2 -0.41 -0.02 -0.13 -0.04 7.38 6.78 2x3hA1 PHE 349 HZ -0.21 -0.02 -0.09 -0.04 7.32 6.96 2x3hA1 VAL 350 H 0.03 0.74 0.35 -0.55 8.24 8.81 2x3hA1 VAL 350 HA -0.40 0.24 1.11 -0.75 4.13 4.33 2x3hA1 VAL 350 HB 0.03 0.02 0.19 -0.04 2.12 2.32 2x3hA1 VAL 350 HG13 -0.10 -0.02 -0.21 -0.04 0.97 0.59 2x3hA1 VAL 350 HG23 0.11 -0.01 -0.19 -0.04 0.95 0.83 2x3hA1 GLU 351 H -0.64 0.64 0.40 -0.55 8.60 8.45 2x3hA1 GLU 351 HA -0.21 0.19 1.07 -0.75 4.29 4.58 2x3hA1 GLU 351 HB2 -0.30 -0.06 0.28 -0.04 2.09 1.97 2x3hA1 GLU 351 HB3 -0.11 0.01 0.02 -0.04 1.99 1.87 2x3hA1 GLU 351 HG2 -0.34 0.03 -0.03 -0.04 2.34 1.95 2x3hA1 GLU 351 HG3 -0.84 0.01 -0.10 -0.04 2.34 1.37 2x3hA1 VAL 352 H -0.10 0.78 0.27 -0.55 8.24 8.64 2x3hA1 VAL 352 HA -0.22 0.11 0.80 -0.75 4.13 4.07 2x3hA1 VAL 352 HB -0.09 0.02 0.27 -0.04 2.12 2.27 2x3hA1 VAL 352 HG13 -0.12 -0.02 -0.15 -0.04 0.97 0.64 2x3hA1 VAL 352 HG23 -0.08 -0.00 -0.04 -0.04 0.95 0.79 2x3hA1 LYS 353 H -0.51 0.47 0.33 -0.55 8.42 8.15 2x3hA1 LYS 353 HA -0.13 0.03 0.30 -0.75 4.32 3.77 2x3hA1 LYS 353 HB2 -1.43 0.01 0.05 -0.04 1.87 0.46 2x3hA1 LYS 353 HB3 -0.09 -0.00 0.05 -0.04 1.79 1.71 2x3hA1 LYS 353 HG2 -0.27 0.07 0.00 -0.04 1.46 1.22 2x3hA1 LYS 353 HG3 -0.29 -0.07 0.03 -0.04 1.46 1.08 2x3hA1 LYS 353 HD2 0.04 -0.02 0.02 -0.04 1.69 1.70 2x3hA1 LYS 353 HD3 0.07 0.01 0.02 -0.04 1.68 1.74 2x3hA1 LYS 353 HE2 -0.04 -0.03 -0.16 -0.04 2.99 2.71 2x3hA1 LYS 353 HE3 0.07 0.01 -0.02 -0.04 2.99 3.01 2x3hA1 HIS 354 H -0.24 0.27 0.12 -0.55 8.41 8.02 2x3hA1 HIS 354 HA 0.01 0.20 0.44 -0.75 4.63 4.53 2x3hA1 HIS 354 HB2 0.26 0.06 0.04 -0.04 3.26 3.57 2x3hA1 HIS 354 HB3 0.29 -0.09 0.11 -0.04 3.20 3.47 2x3hA1 HIS 354 HD2 0.08 0.02 0.08 -0.04 6.97 7.10 2x3hA1 HIS 354 HE1 0.01 0.15 0.01 -0.04 7.75 7.88 2x3hA1 PRO 355 HA -0.09 0.11 0.48 -0.51 4.44 4.43 2x3hA1 PRO 355 HB2 -0.10 0.03 0.01 -0.04 2.28 2.18 2x3hA1 PRO 355 HB3 -0.13 -0.06 -0.02 -0.04 2.02 1.77 2x3hA1 PRO 355 HG2 -0.24 0.25 -0.12 -0.04 2.03 1.89 2x3hA1 PRO 355 HG3 -0.21 0.00 -0.07 -0.04 2.03 1.71 2x3hA1 PRO 355 HD2 -1.28 0.13 0.14 -0.04 3.68 2.62 2x3hA1 PRO 355 HD3 -0.35 0.05 0.03 -0.04 3.65 3.35 2x3hA1 GLY 356 H 0.46 -0.00 -0.52 -0.55 8.43 7.82 2x3hA1 GLY 356 HA2 0.14 -0.04 0.25 -0.51 4.01 3.85 2x3hA1 GLY 356 HA3 -0.01 0.20 0.62 -0.51 4.01 4.31 2x3hA1 ARG 357 H -0.01 0.18 0.16 -0.55 8.46 8.25 2x3hA1 ARG 357 HA 0.03 0.18 0.67 -0.75 4.34 4.47 2x3hA1 ARG 357 HB2 0.00 0.02 0.03 -0.04 1.90 1.92 2x3hA1 ARG 357 HB3 0.01 -0.00 0.13 -0.04 1.80 1.90 2x3hA1 ARG 357 HG2 0.02 -0.06 -0.05 -0.04 1.67 1.54 2x3hA1 ARG 357 HG3 0.02 -0.01 -0.02 -0.04 1.67 1.62 2x3hA1 ARG 357 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 2x3hA1 ARG 357 HD3 0.05 0.08 -0.20 -0.04 3.22 3.10 2x3hA1 ARG 358 H -0.03 0.40 -0.25 -0.55 8.46 8.01 2x3hA1 ARG 358 HA -0.03 0.02 0.51 -0.75 4.34 4.09 2x3hA1 ARG 358 HB2 -0.06 0.09 0.05 -0.04 1.90 1.94 2x3hA1 ARG 358 HB3 -0.04 -0.14 -0.02 -0.04 1.80 1.56 2x3hA1 ARG 358 HG2 -0.04 -0.04 0.04 -0.04 1.67 1.59 2x3hA1 ARG 358 HG3 -0.06 -0.01 0.12 -0.04 1.67 1.67 2x3hA1 ARG 358 HD2 -0.09 0.04 0.07 -0.04 3.22 3.20 2x3hA1 ARG 358 HD3 -0.05 -0.09 0.03 -0.04 3.22 3.06 2x3hA1 ASN 359 H -0.03 0.09 0.20 -0.55 8.53 8.24 2x3hA1 ASN 359 HA -0.04 0.25 0.82 -0.75 4.76 5.03 2x3hA1 ASN 359 HB2 -0.02 -0.04 0.08 -0.04 2.88 2.86 2x3hA1 ASN 359 HB3 -0.03 0.01 0.13 -0.04 2.79 2.87 2x3hA1 ASN 359 HD21 -0.01 0.01 0.00 -0.04 7.03 6.99 2x3hA1 ASN 359 HD22 -0.01 -0.05 0.03 -0.04 7.74 7.67 2x3hA1 ASP 360 H -0.03 0.14 -0.05 -0.55 8.40 7.91 2x3hA1 ASP 360 HA -0.04 0.16 0.65 -0.75 4.63 4.65 2x3hA1 ASP 360 HB2 -0.02 0.23 -0.25 -0.04 2.71 2.62 2x3hA1 ASP 360 HB3 -0.02 -0.07 0.06 -0.04 2.70 2.63 2x3hA1 LEU 361 H -0.03 0.25 0.09 -0.55 8.37 8.13 2x3hA1 LEU 361 HA -0.02 0.14 0.50 -0.75 4.35 4.21 2x3hA1 LEU 361 HB2 -0.01 0.02 0.02 -0.04 1.64 1.63 2x3hA1 LEU 361 HB3 -0.00 0.03 0.09 -0.04 1.64 1.72 2x3hA1 LEU 361 HG -0.05 -0.01 -0.03 -0.04 1.64 1.51 2x3hA1 LEU 361 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.78 2x3hA1 LEU 361 HD23 -0.06 -0.00 -0.08 -0.04 0.89 0.71 2x3hA1 LEU 362 H -0.00 -0.02 -0.49 -0.55 8.37 7.31 2x3hA1 LEU 362 HA 0.02 0.28 0.79 -0.75 4.35 4.68 2x3hA1 LEU 362 HB2 0.01 -0.01 -0.04 -0.04 1.64 1.57 2x3hA1 LEU 362 HB3 0.02 0.05 0.04 -0.04 1.64 1.71 2x3hA1 LEU 362 HG 0.02 -0.13 -0.23 -0.04 1.64 1.27 2x3hA1 LEU 362 HD13 0.04 0.01 -0.05 -0.04 0.93 0.90 2x3hA1 LEU 362 HD23 0.05 0.05 -0.09 -0.04 0.89 0.85 2x3hA1 SER 363 H -0.00 0.18 -0.15 -0.55 8.46 7.94 2x3hA1 SER 363 HA 0.00 0.10 0.32 -0.75 4.49 4.16 2x3hA1 SER 363 HB2 -0.00 0.02 0.05 -0.04 3.95 3.98 2x3hA1 SER 363 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.94 2x3hA1 SER 364 H -0.00 0.12 -0.15 -0.55 8.46 7.89 2x3hA1 SER 364 HA 0.01 0.18 0.89 -0.75 4.49 4.81 2x3hA1 SER 364 HB2 0.00 0.08 0.06 -0.04 3.95 4.06 2x3hA1 SER 364 HB3 0.00 0.05 0.13 -0.04 3.93 4.07 2x3hA1 ALA 365 H 0.01 0.20 0.11 -0.55 8.40 8.18 2x3hA1 ALA 365 HA 0.02 0.17 0.46 -0.75 4.34 4.23 2x3hA1 ALA 365 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 2x3hA1 SER 366 H 0.01 -0.02 -0.49 -0.55 8.46 7.41 2x3hA1 SER 366 HA 0.01 0.14 0.48 -0.75 4.49 4.37 2x3hA1 SER 366 HB2 0.00 0.00 -0.07 -0.04 3.95 3.84 2x3hA1 SER 366 HB3 0.00 -0.02 -0.13 -0.04 3.93 3.74 2x3hA1 THR 367 H 0.01 0.26 -0.24 -0.55 8.28 7.75 2x3hA1 THR 367 HA -0.00 0.26 0.45 -0.75 4.39 4.34 2x3hA1 THR 367 HB 0.00 0.25 0.20 -0.04 4.32 4.73 2x3hA1 THR 367 HG23 -0.02 -0.04 0.03 -0.04 1.22 1.14 2x3hA1 ILE 368 H 0.02 0.22 -0.20 -0.55 8.25 7.74 2x3hA1 ILE 368 HA -0.03 0.19 1.01 -0.75 4.18 4.59 2x3hA1 ILE 368 HB 0.07 -0.01 0.12 -0.04 1.89 2.03 2x3hA1 ILE 368 HG12 0.03 -0.00 -0.08 -0.04 1.49 1.39 2x3hA1 ILE 368 HG13 0.02 -0.03 -0.23 -0.04 1.21 0.93 2x3hA1 ILE 368 HG23 0.16 -0.03 -0.28 -0.04 0.93 0.74 2x3hA1 ILE 368 HD13 0.09 -0.00 -0.06 -0.04 0.88 0.86 2x3hA1 ASP 369 H -0.02 0.76 0.27 -0.55 8.40 8.85 2x3hA1 ASP 369 HA 0.04 0.08 0.79 -0.75 4.63 4.78 2x3hA1 ASP 369 HB2 0.00 0.09 0.11 -0.04 2.71 2.87 2x3hA1 ASP 369 HB3 0.00 -0.05 0.27 -0.04 2.70 2.88 2x3hA1 GLY 370 H 0.07 0.11 0.24 -0.55 8.43 8.30 2x3hA1 GLY 370 HA2 0.10 -0.02 0.37 -0.51 4.01 3.95 2x3hA1 GLY 370 HA3 0.18 0.44 0.90 -0.51 4.01 5.02 2x3hA1 ALA 371 H 0.09 0.16 0.08 -0.55 8.40 8.19 2x3hA1 ALA 371 HA 0.16 0.08 0.20 -0.75 4.34 4.03 2x3hA1 ALA 371 HB3 0.08 0.05 0.10 -0.04 1.41 1.60 2x3hA1 ALA 372 H 0.06 0.01 -0.32 -0.55 8.40 7.61 2x3hA1 ALA 372 HA 0.03 0.14 0.39 -0.75 4.34 4.14 2x3hA1 ALA 372 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 2x3hA1 THR 373 H 0.03 0.46 -0.43 -0.55 8.28 7.79 2x3hA1 THR 373 HA -0.04 0.09 0.48 -0.75 4.39 4.17 2x3hA1 THR 373 HB -0.15 0.06 0.13 -0.04 4.32 4.33 2x3hA1 THR 373 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 2x3hA1 ILE 374 H -0.02 0.50 -0.38 -0.55 8.25 7.79 2x3hA1 ILE 374 HA -0.11 0.12 0.88 -0.75 4.18 4.31 2x3hA1 ILE 374 HB 0.03 0.11 0.21 -0.04 1.89 2.20 2x3hA1 ILE 374 HG12 -0.12 0.05 -0.34 -0.04 1.49 1.04 2x3hA1 ILE 374 HG13 -0.04 -0.04 -0.11 -0.04 1.21 0.98 2x3hA1 ILE 374 HG23 0.04 0.03 -0.07 -0.04 0.93 0.89 2x3hA1 ILE 374 HD13 0.17 -0.01 -0.08 -0.04 0.88 0.92 2x3hA1 ASP 375 H -0.06 0.10 0.08 -0.55 8.40 7.98 2x3hA1 ASP 375 HA -0.01 0.28 0.93 -0.75 4.63 5.08 2x3hA1 ASP 375 HB2 -0.02 -0.02 0.14 -0.04 2.71 2.77 2x3hA1 ASP 375 HB3 -0.02 0.27 -0.11 -0.04 2.70 2.80 2x3hA1 GLY 376 H -0.04 0.07 0.08 -0.55 8.43 7.99 2x3hA1 GLY 376 HA2 -0.06 0.05 0.43 -0.51 4.01 3.91 2x3hA1 GLY 376 HA3 -0.04 0.10 0.40 -0.51 4.01 3.96 2x3hA1 THR 377 H -0.06 -0.07 -0.50 -0.55 8.28 7.11 2x3hA1 THR 377 HA -0.06 0.25 0.74 -0.75 4.39 4.57 2x3hA1 THR 377 HB -0.04 -0.04 0.17 -0.04 4.32 4.37 2x3hA1 THR 377 HG23 -0.03 0.05 -0.03 -0.04 1.22 1.17 2x3hA1 SER 378 H -0.06 0.15 0.15 -0.55 8.46 8.16 2x3hA1 SER 378 HA -0.08 0.38 0.57 -0.75 4.49 4.61 2x3hA1 SER 378 HB2 -0.06 0.02 0.16 -0.04 3.95 4.03 2x3hA1 SER 378 HB3 -0.06 0.04 0.16 -0.04 3.93 4.03 2x3hA1 ASN 379 H -0.06 -0.04 -0.39 -0.55 8.53 7.49 2x3hA1 ASN 379 HA -0.06 0.22 0.84 -0.75 4.76 5.01 2x3hA1 ASN 379 HB2 -0.05 -0.04 0.01 -0.04 2.88 2.76 2x3hA1 ASN 379 HB3 -0.05 0.07 0.12 -0.04 2.79 2.88 2x3hA1 ASN 379 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.94 2x3hA1 ASN 379 HD22 -0.03 -0.00 -0.01 -0.04 7.74 7.65 2x3hA1 SER 380 H -0.09 0.43 -0.29 -0.55 8.46 7.97 2x3hA1 SER 380 HA -0.12 0.17 0.48 -0.75 4.49 4.27 2x3hA1 SER 380 HB2 -0.08 -0.07 0.16 -0.04 3.95 3.91 2x3hA1 SER 380 HB3 -0.11 0.03 -0.10 -0.04 3.93 3.71 2x3hA1 ASN 381 H -0.26 0.53 0.32 -0.55 8.53 8.56 2x3hA1 ASN 381 HA -0.32 0.11 0.81 -0.75 4.76 4.61 2x3hA1 ASN 381 HB2 -0.92 -0.03 -0.14 -0.04 2.88 1.76 2x3hA1 ASN 381 HB3 -1.55 0.03 0.02 -0.04 2.79 1.25 2x3hA1 ASN 381 HD21 -0.29 0.15 -0.24 -0.04 7.03 6.61 2x3hA1 ASN 381 HD22 -0.70 -0.05 -0.10 -0.04 7.74 6.84 2x3hA1 VAL 382 H -0.11 0.65 0.31 -0.55 8.24 8.54 2x3hA1 VAL 382 HA 0.07 0.24 0.92 -0.75 4.13 4.61 2x3hA1 VAL 382 HB 0.10 -0.07 -0.04 -0.04 2.12 2.07 2x3hA1 VAL 382 HG13 0.14 0.02 -0.25 -0.04 0.97 0.84 2x3hA1 VAL 382 HG23 -0.09 -0.05 -0.53 -0.04 0.95 0.23 2x3hA1 VAL 383 H 0.24 0.70 0.33 -0.55 8.24 8.96 2x3hA1 VAL 383 HA 0.17 0.27 1.02 -0.75 4.13 4.84 2x3hA1 VAL 383 HB 0.17 -0.03 0.13 -0.04 2.12 2.34 2x3hA1 VAL 383 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.85 2x3hA1 VAL 383 HG23 0.28 -0.01 -0.18 -0.04 0.95 1.00 2x3hA1 HIS 384 H 0.18 0.62 0.41 -0.55 8.41 9.07 2x3hA1 HIS 384 HA 0.06 0.20 1.06 -0.75 4.63 5.20 2x3hA1 HIS 384 HB2 0.21 -0.04 0.16 -0.04 3.26 3.55 2x3hA1 HIS 384 HB3 0.16 0.00 0.02 -0.04 3.20 3.34 2x3hA1 HIS 384 HD2 0.37 0.05 -0.50 -0.04 6.97 6.84 2x3hA1 HIS 384 HE1 0.19 0.00 -0.04 -0.04 7.75 7.85 2x3hA1 ALA 385 H -0.20 0.79 0.19 -0.55 8.40 8.63 2x3hA1 ALA 385 HA -0.07 0.38 0.78 -0.75 4.34 4.68 2x3hA1 ALA 385 HB3 -0.10 -0.01 0.09 -0.04 1.41 1.34 2x3hA1 PRO 386 HA -0.14 0.04 0.32 -0.51 4.44 4.14 2x3hA1 PRO 386 HB2 0.06 0.08 0.05 -0.04 2.28 2.42 2x3hA1 PRO 386 HB3 0.15 0.05 0.07 -0.04 2.02 2.24 2x3hA1 PRO 386 HG2 0.11 0.05 0.01 -0.04 2.03 2.16 2x3hA1 PRO 386 HG3 0.21 0.02 -0.01 -0.04 2.03 2.22 2x3hA1 PRO 386 HD2 -0.03 0.29 0.10 -0.04 3.68 4.00 2x3hA1 PRO 386 HD3 0.03 0.11 -0.27 -0.04 3.65 3.48 2x3hA1 ALA 387 H -0.07 0.21 -0.15 -0.55 8.40 7.85 2x3hA1 ALA 387 HA -0.03 0.08 0.44 -0.75 4.34 4.08 2x3hA1 ALA 387 HB3 -0.13 0.02 0.08 -0.04 1.41 1.34 2x3hA1 LEU 388 H -0.12 0.23 -0.35 -0.55 8.37 7.58 2x3hA1 LEU 388 HA -0.07 0.18 0.73 -0.75 4.35 4.43 2x3hA1 LEU 388 HB2 -0.12 0.03 0.04 -0.04 1.64 1.54 2x3hA1 LEU 388 HB3 -0.08 0.02 0.08 -0.04 1.64 1.62 2x3hA1 LEU 388 HG -0.12 -0.08 -0.10 -0.04 1.64 1.29 2x3hA1 LEU 388 HD13 -0.08 -0.01 -0.32 -0.04 0.93 0.48 2x3hA1 LEU 388 HD23 -0.08 0.12 -0.10 -0.04 0.89 0.79 2x3hA1 GLY 389 H -0.11 0.42 -0.31 -0.55 8.43 7.88 2x3hA1 GLY 389 HA2 -0.04 0.02 0.29 -0.51 4.01 3.78 2x3hA1 GLY 389 HA3 -0.02 0.04 0.38 -0.51 4.01 3.90 2x3hA1 GLN 390 H -0.41 0.33 -0.19 -0.55 8.47 7.65 2x3hA1 GLN 390 HA -0.17 0.19 0.67 -0.75 4.36 4.29 2x3hA1 GLN 390 HB2 -0.12 0.16 -0.14 -0.04 2.15 2.01 2x3hA1 GLN 390 HB3 -0.17 -0.09 0.07 -0.04 2.02 1.79 2x3hA1 GLN 390 HG2 -0.05 -0.01 -0.28 -0.04 2.40 2.02 2x3hA1 GLN 390 HG3 -0.05 0.08 -0.06 -0.04 2.39 2.32 2x3hA1 GLN 390 HE21 -0.01 -0.22 -0.00 -0.04 6.97 6.70 2x3hA1 GLN 390 HE22 0.00 0.13 -0.06 -0.04 7.69 7.72 2x3hA1 TYR 391 H -0.03 0.29 0.14 -0.55 8.29 8.14 2x3hA1 TYR 391 HA -0.11 0.09 0.94 -0.75 4.56 4.73 2x3hA1 TYR 391 HB2 -0.32 0.01 0.12 -0.04 3.06 2.84 2x3hA1 TYR 391 HB3 -0.22 0.06 -0.00 -0.04 2.98 2.78 2x3hA1 TYR 391 HD2 -0.76 0.05 -0.07 -0.04 7.15 6.33 2x3hA1 TYR 391 HE2 0.00 0.03 -0.13 -0.04 6.85 6.71 2x3hA1 ILE 392 H 0.30 0.68 0.29 -0.55 8.25 8.97 2x3hA1 ILE 392 HA 0.18 0.13 0.98 -0.75 4.18 4.72 2x3hA1 ILE 392 HB 0.16 -0.00 0.26 -0.04 1.89 2.27 2x3hA1 ILE 392 HG12 0.07 0.03 -0.17 -0.04 1.49 1.38 2x3hA1 ILE 392 HG13 0.07 -0.09 -0.34 -0.04 1.21 0.80 2x3hA1 ILE 392 HG23 0.11 0.00 -0.05 -0.04 0.93 0.95 2x3hA1 ILE 392 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 2x3hA1 GLY 393 H 0.27 0.16 0.04 -0.55 8.43 8.35 2x3hA1 GLY 393 HA2 0.10 -0.02 0.35 -0.51 4.01 3.93 2x3hA1 GLY 393 HA3 0.09 0.22 0.76 -0.51 4.01 4.57 2x3hA1 SER 394 H -0.06 0.22 0.14 -0.55 8.46 8.21 2x3hA1 SER 394 HA -0.22 0.16 0.44 -0.75 4.49 4.11 2x3hA1 SER 394 HB2 -1.05 0.14 -0.03 -0.04 3.95 2.96 2x3hA1 SER 394 HB3 -0.44 -0.03 -0.00 -0.04 3.93 3.42 2x3hA1 MET 395 H -0.22 0.20 0.04 -0.55 8.47 7.95 2x3hA1 MET 395 HA -0.13 0.24 0.40 -0.75 4.52 4.27 2x3hA1 MET 395 HB2 -0.17 -0.04 0.02 -0.04 2.15 1.93 2x3hA1 MET 395 HB3 -0.12 0.08 0.12 -0.04 2.03 2.06 2x3hA1 MET 395 HG2 -0.12 0.18 -0.07 -0.04 2.63 2.57 2x3hA1 MET 395 HG3 -0.16 -0.12 -0.12 -0.04 2.56 2.11 2x3hA1 MET 395 HE3 -0.09 0.05 -0.29 -0.04 2.10 1.73 2x3hA1 SER 396 H -0.24 0.01 -0.31 -0.55 8.46 7.36 2x3hA1 SER 396 HA -0.14 0.20 0.80 -0.75 4.49 4.59 2x3hA1 SER 396 HB2 -0.16 0.02 0.06 -0.04 3.95 3.83 2x3hA1 SER 396 HB3 -0.19 -0.02 0.01 -0.04 3.93 3.69 2x3hA1 GLY 397 H -0.19 0.23 -0.30 -0.55 8.43 7.63 2x3hA1 GLY 397 HA2 -0.13 0.11 0.42 -0.51 4.01 3.90 2x3hA1 GLY 397 HA3 -0.11 0.08 0.54 -0.51 4.01 4.00 2x3hA1 ARG 398 H -0.32 0.02 -0.24 -0.55 8.46 7.37 2x3hA1 ARG 398 HA -0.31 0.20 0.65 -0.75 4.34 4.14 2x3hA1 ARG 398 HB2 -0.19 0.07 -0.03 -0.04 1.90 1.71 2x3hA1 ARG 398 HB3 -0.16 0.13 -0.20 -0.04 1.80 1.52 2x3hA1 ARG 398 HG2 -0.19 -0.01 -0.31 -0.04 1.67 1.12 2x3hA1 ARG 398 HG3 -0.22 -0.10 -0.43 -0.04 1.67 0.87 2x3hA1 ARG 398 HD2 -0.09 0.05 -0.20 -0.04 3.22 2.94 2x3hA1 ARG 398 HD3 -0.10 0.06 -0.17 -0.04 3.22 2.97 2x3hA1 PHE 399 H -0.25 0.81 0.33 -0.55 8.34 8.68 2x3hA1 PHE 399 HA -0.39 0.09 0.74 -0.75 4.62 4.30 2x3hA1 PHE 399 HB2 0.01 0.02 0.20 -0.04 3.15 3.33 2x3hA1 PHE 399 HB3 -0.64 -0.01 0.03 -0.04 3.06 2.39 2x3hA1 PHE 399 HD2 -0.30 0.02 -0.04 -0.04 7.28 6.91 2x3hA1 PHE 399 HE2 -0.02 -0.05 -0.12 -0.04 7.38 7.15 2x3hA1 PHE 399 HZ 0.11 0.08 -0.23 -0.04 7.32 7.24 2x3hA1 GLU 400 H -0.53 0.25 0.10 -0.55 8.60 7.87 2x3hA1 GLU 400 HA 0.06 0.20 0.96 -0.75 4.29 4.75 2x3hA1 GLU 400 HB2 -0.02 0.03 -0.05 -0.04 2.09 2.00 2x3hA1 GLU 400 HB3 -0.09 0.05 -0.28 -0.04 1.99 1.64 2x3hA1 GLU 400 HG2 -0.20 -0.02 -0.12 -0.04 2.34 1.95 2x3hA1 GLU 400 HG3 -0.18 -0.01 -0.07 -0.04 2.34 2.04 2x3hA1 TRP 401 H 0.43 0.77 0.38 -0.55 7.97 9.00 2x3hA1 TRP 401 HA 0.02 0.14 0.87 -0.75 4.62 4.90 2x3hA1 TRP 401 HB2 0.03 -0.02 0.19 -0.04 3.23 3.38 2x3hA1 TRP 401 HB3 0.01 0.02 -0.02 -0.04 3.23 3.21 2x3hA1 TRP 401 HD1 0.01 0.02 -0.01 -0.04 7.22 7.20 2x3hA1 TRP 401 HE1 -0.04 0.00 -0.04 -0.04 10.20 10.08 2x3hA1 TRP 401 HE3 0.08 0.25 -0.07 -0.04 7.59 7.81 2x3hA1 TRP 401 HZ2 -0.15 0.02 -0.05 -0.04 7.44 7.21 2x3hA1 TRP 401 HZ3 0.24 -0.01 -0.12 -0.04 7.13 7.20 2x3hA1 TRP 401 HH2 -0.03 0.02 -0.05 -0.04 7.19 7.10 2x3hA1 ARG 402 H 0.14 0.29 0.14 -0.55 8.46 8.47 2x3hA1 ARG 402 HA 0.12 0.24 0.59 -0.75 4.34 4.53 2x3hA1 ARG 402 HB2 0.05 0.03 0.01 -0.04 1.90 1.94 2x3hA1 ARG 402 HB3 0.06 0.02 -0.11 -0.04 1.80 1.73 2x3hA1 ARG 402 HG2 0.03 -0.05 -0.07 -0.04 1.67 1.53 2x3hA1 ARG 402 HG3 0.04 -0.00 -0.30 -0.04 1.67 1.36 2x3hA1 ARG 402 HD2 0.01 -0.07 -0.11 -0.04 3.22 3.00 2x3hA1 ARG 402 HD3 0.02 0.08 -0.03 -0.04 3.22 3.24 2x3hA1 ILE 403 H 0.06 0.38 0.20 -0.55 8.25 8.34 2x3hA1 ILE 403 HA 0.06 0.09 0.50 -0.75 4.18 4.07 2x3hA1 ILE 403 HB 0.03 -0.05 0.14 -0.04 1.89 1.97 2x3hA1 ILE 403 HG12 0.04 0.21 0.16 -0.04 1.49 1.86 2x3hA1 ILE 403 HG13 0.02 0.00 0.06 -0.04 1.21 1.25 2x3hA1 ILE 403 HG23 0.03 -0.00 0.03 -0.04 0.93 0.94 2x3hA1 ILE 403 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.80 2x3hA1 LYS 404 H 0.04 0.18 -0.13 -0.55 8.42 7.94 2x3hA1 LYS 404 HA 0.02 0.14 0.60 -0.75 4.32 4.33 2x3hA1 LYS 404 HB2 0.02 -0.01 0.09 -0.04 1.87 1.92 2x3hA1 LYS 404 HB3 0.02 0.07 -0.16 -0.04 1.79 1.67 2x3hA1 LYS 404 HG2 0.02 -0.17 -0.10 -0.04 1.46 1.18 2x3hA1 LYS 404 HG3 0.02 0.23 -0.30 -0.04 1.46 1.36 2x3hA1 LYS 404 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 2x3hA1 LYS 404 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 2x3hA1 LYS 404 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2x3hA1 LYS 404 HE3 0.01 -0.10 -0.02 -0.04 2.99 2.83 2x3hA1 SER 405 H 0.01 0.11 0.09 -0.55 8.46 8.13 2x3hA1 SER 405 HA 0.01 0.06 0.51 -0.75 4.49 4.32 2x3hA1 SER 405 HB2 0.01 -0.02 0.10 -0.04 3.95 4.00 2x3hA1 SER 405 HB3 0.00 0.03 -0.02 -0.04 3.93 3.91 2x3hA1 MET 406 H 0.01 0.29 0.21 -0.55 8.47 8.43 2x3hA1 MET 406 HA 0.01 0.06 0.49 -0.75 4.52 4.32 2x3hA1 MET 406 HB2 0.01 0.07 0.01 -0.04 2.15 2.21 2x3hA1 MET 406 HB3 0.01 0.07 -0.21 -0.04 2.03 1.86 2x3hA1 MET 406 HG2 0.02 0.10 -0.15 -0.04 2.63 2.55 2x3hA1 MET 406 HG3 0.02 -0.01 -0.28 -0.04 2.56 2.24 2x3hA1 MET 406 HE3 0.02 0.05 -0.17 -0.04 2.10 1.96 2x3hA1 SER 407 H 0.01 0.14 0.13 -0.55 8.46 8.19 2x3hA1 SER 407 HA 0.00 0.17 0.90 -0.75 4.49 4.81 2x3hA1 SER 407 HB2 0.00 -0.01 -0.00 -0.04 3.95 3.90 2x3hA1 SER 407 HB3 0.00 0.05 0.08 -0.04 3.93 4.02 2x3hA1 LEU 408 H 0.00 0.16 0.12 -0.55 8.37 8.11 2x3hA1 LEU 408 HA 0.01 0.23 0.90 -0.75 4.35 4.74 2x3hA1 LEU 408 HB2 0.00 -0.04 0.01 -0.04 1.64 1.57 2x3hA1 LEU 408 HB3 0.01 0.08 0.03 -0.04 1.64 1.72 2x3hA1 LEU 408 HG 0.01 -0.04 -0.30 -0.04 1.64 1.26 2x3hA1 LEU 408 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 2x3hA1 LEU 408 HD23 0.02 0.02 -0.06 -0.04 0.89 0.83 2x3hA1 PRO 409 HA 0.00 0.02 0.51 -0.51 4.44 4.46 2x3hA1 PRO 409 HB2 0.01 0.14 -0.03 -0.04 2.28 2.35 2x3hA1 PRO 409 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 2x3hA1 PRO 409 HG2 0.01 -0.03 0.08 -0.04 2.03 2.04 2x3hA1 PRO 409 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2x3hA1 PRO 409 HD2 0.01 0.07 0.22 -0.04 3.68 3.93 2x3hA1 PRO 409 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 2x3hA1 SER 410 H 0.00 0.09 0.19 -0.55 8.46 8.19 2x3hA1 SER 410 HA -0.00 0.04 0.47 -0.75 4.49 4.25 2x3hA1 SER 410 HB2 -0.00 0.02 0.15 -0.04 3.95 4.08 2x3hA1 SER 410 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 2x3hA1 GLY 411 H -0.00 0.13 0.17 -0.55 8.43 8.18 2x3hA1 GLY 411 HA2 -0.00 0.02 0.29 -0.51 4.01 3.81 2x3hA1 GLY 411 HA3 0.00 0.05 0.23 -0.51 4.01 3.78 2x3hA1 VAL 412 H 0.00 0.07 -0.18 -0.55 8.24 7.59 2x3hA1 VAL 412 HA 0.01 0.22 1.00 -0.75 4.13 4.60 2x3hA1 VAL 412 HB 0.01 -0.01 0.07 -0.04 2.12 2.15 2x3hA1 VAL 412 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 2x3hA1 VAL 412 HG23 0.01 0.04 -0.20 -0.04 0.95 0.75 2x3hA1 LEU 413 H 0.00 0.09 0.12 -0.55 8.37 8.04 2x3hA1 LEU 413 HA 0.01 0.09 0.61 -0.75 4.35 4.30 2x3hA1 LEU 413 HB2 0.00 -0.04 0.12 -0.04 1.64 1.69 2x3hA1 LEU 413 HB3 0.00 0.11 -0.01 -0.04 1.64 1.70 2x3hA1 LEU 413 HG 0.02 0.06 0.04 -0.04 1.64 1.72 2x3hA1 LEU 413 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.84 2x3hA1 LEU 413 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 2x3hA1 THR 414 H 0.00 0.11 0.22 -0.55 8.28 8.06 2x3hA1 THR 414 HA -0.01 0.24 0.78 -0.75 4.39 4.64 2x3hA1 THR 414 HB -0.01 -0.05 0.17 -0.04 4.32 4.39 2x3hA1 THR 414 HG23 -0.00 0.07 -0.24 -0.04 1.22 1.01 2x3hA1 SER 415 H -0.02 0.17 0.13 -0.55 8.46 8.20 2x3hA1 SER 415 HA -0.03 0.19 0.33 -0.75 4.49 4.22 2x3hA1 SER 415 HB2 -0.03 0.09 0.08 -0.04 3.95 4.05 2x3hA1 SER 415 HB3 -0.03 0.01 0.12 -0.04 3.93 3.99 2x3hA1 ALA 416 H -0.01 -0.03 -0.40 -0.55 8.40 7.42 2x3hA1 ALA 416 HA 0.00 0.12 0.46 -0.75 4.34 4.17 2x3hA1 ALA 416 HB3 0.01 -0.00 0.04 -0.04 1.41 1.41 2x3hA1 ASP 417 H 0.00 0.29 -0.29 -0.55 8.40 7.85 2x3hA1 ASP 417 HA 0.05 0.04 0.60 -0.75 4.63 4.56 2x3hA1 ASP 417 HB2 0.01 0.11 0.23 -0.04 2.71 3.02 2x3hA1 ASP 417 HB3 0.04 0.05 0.10 -0.04 2.70 2.84 2x3hA1 LYS 418 H 0.04 0.37 0.23 -0.55 8.42 8.50 2x3hA1 LYS 418 HA -0.15 0.18 0.47 -0.75 4.32 4.06 2x3hA1 LYS 418 HB2 0.00 -0.03 0.14 -0.04 1.87 1.94 2x3hA1 LYS 418 HB3 -0.32 -0.08 0.12 -0.04 1.79 1.47 2x3hA1 LYS 418 HG2 -0.09 0.22 0.15 -0.04 1.46 1.71 2x3hA1 LYS 418 HG3 -0.04 0.14 -0.08 -0.04 1.46 1.44 2x3hA1 LYS 418 HD2 0.03 -0.02 0.11 -0.04 1.69 1.78 2x3hA1 LYS 418 HD3 0.02 -0.08 0.07 -0.04 1.68 1.64 2x3hA1 LYS 418 HE2 -0.02 0.01 0.07 -0.04 2.99 3.00 2x3hA1 LYS 418 HE3 -0.02 0.17 0.07 -0.04 2.99 3.18 2x3hA1 TYR 419 H 0.13 0.11 -0.08 -0.55 8.29 7.90 2x3hA1 TYR 419 HA 0.25 0.31 0.83 -0.75 4.56 5.19 2x3hA1 TYR 419 HB2 0.12 -0.04 0.10 -0.04 3.06 3.20 2x3hA1 TYR 419 HB3 0.23 -0.01 0.01 -0.04 2.98 3.17 2x3hA1 TYR 419 HD2 0.24 -0.03 -0.00 -0.04 7.15 7.32 2x3hA1 TYR 419 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.82 2x3hA1 ARG 420 H 0.37 0.47 0.23 -0.55 8.46 8.98 2x3hA1 ARG 420 HA 0.17 0.12 0.90 -0.75 4.34 4.78 2x3hA1 ARG 420 HB2 0.10 -0.06 0.11 -0.04 1.90 2.00 2x3hA1 ARG 420 HB3 0.10 -0.01 -0.05 -0.04 1.80 1.80 2x3hA1 ARG 420 HG2 0.06 0.00 -0.16 -0.04 1.67 1.53 2x3hA1 ARG 420 HG3 0.05 0.01 -0.61 -0.04 1.67 1.09 2x3hA1 ARG 420 HD2 -0.01 -0.05 -0.14 -0.04 3.22 2.98 2x3hA1 ARG 420 HD3 0.02 -0.07 -0.09 -0.04 3.22 3.04 2x3hA1 MET 421 H 0.14 0.23 0.07 -0.55 8.47 8.37 2x3hA1 MET 421 HA 0.25 0.14 0.92 -0.75 4.52 5.08 2x3hA1 MET 421 HB2 0.04 -0.01 0.11 -0.04 2.15 2.24 2x3hA1 MET 421 HB3 -0.01 0.03 -0.02 -0.04 2.03 1.98 2x3hA1 MET 421 HG2 -0.15 0.04 -0.06 -0.04 2.63 2.42 2x3hA1 MET 421 HG3 0.13 -0.08 -0.40 -0.04 2.56 2.17 2x3hA1 MET 421 HE3 -0.70 0.01 -0.06 -0.04 2.10 1.30 2x3hA1 LEU 422 H 0.15 0.51 0.20 -0.55 8.37 8.68 2x3hA1 LEU 422 HA 0.06 0.16 0.61 -0.75 4.35 4.42 2x3hA1 LEU 422 HB2 0.08 -0.01 0.11 -0.04 1.64 1.78 2x3hA1 LEU 422 HB3 0.05 0.00 -0.02 -0.04 1.64 1.63 2x3hA1 LEU 422 HG 0.11 -0.01 -0.29 -0.04 1.64 1.41 2x3hA1 LEU 422 HD13 0.04 -0.00 -0.15 -0.04 0.93 0.78 2x3hA1 LEU 422 HD23 0.06 0.02 -0.18 -0.04 0.89 0.75 2x3hA1 GLY 423 H 0.03 0.35 0.22 -0.55 8.43 8.48 2x3hA1 GLY 423 HA2 0.03 -0.05 0.38 -0.51 4.01 3.86 2x3hA1 GLY 423 HA3 0.03 0.12 0.38 -0.51 4.01 4.03 2x3hA1 ASP 424 H 0.02 0.08 0.10 -0.55 8.40 8.05 2x3hA1 ASP 424 HA 0.01 0.14 0.71 -0.75 4.63 4.74 2x3hA1 ASP 424 HB2 0.01 -0.01 0.05 -0.04 2.71 2.72 2x3hA1 ASP 424 HB3 0.01 -0.02 0.07 -0.04 2.70 2.72 2x3hA1 GLY 425 H 0.01 0.08 0.11 -0.55 8.43 8.08 2x3hA1 GLY 425 HA2 0.01 -0.00 0.31 -0.51 4.01 3.82 2x3hA1 GLY 425 HA3 0.01 0.02 0.28 -0.51 4.01 3.81 2x3hA1 ALA 426 H 0.00 0.06 0.15 -0.55 8.40 8.07 2x3hA1 ALA 426 HA 0.00 0.08 0.66 -0.75 4.34 4.33 2x3hA1 ALA 426 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 2x3hA1 VAL 427 H 0.00 0.21 0.10 -0.55 8.24 8.01 2x3hA1 VAL 427 HA 0.00 0.16 0.84 -0.75 4.13 4.37 2x3hA1 VAL 427 HB 0.01 -0.01 0.05 -0.04 2.12 2.12 2x3hA1 VAL 427 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.68 2x3hA1 VAL 427 HG23 0.01 0.03 -0.40 -0.04 0.95 0.55 2x3hA1 SER 428 H -0.01 0.26 0.05 -0.55 8.46 8.21 2x3hA1 SER 428 HA -0.01 0.15 0.84 -0.75 4.49 4.72 2x3hA1 SER 428 HB2 -0.01 0.00 -0.16 -0.04 3.95 3.74 2x3hA1 SER 428 HB3 -0.01 -0.00 0.00 -0.04 3.93 3.87 2x3hA1 LEU 429 H -0.02 0.21 0.06 -0.55 8.37 8.07 2x3hA1 LEU 429 HA -0.06 0.13 0.76 -0.75 4.35 4.44 2x3hA1 LEU 429 HB2 -0.05 0.03 0.01 -0.04 1.64 1.59 2x3hA1 LEU 429 HB3 -0.03 -0.02 0.14 -0.04 1.64 1.69 2x3hA1 LEU 429 HG -0.05 -0.03 -0.30 -0.04 1.64 1.21 2x3hA1 LEU 429 HD13 -0.11 0.01 -0.08 -0.04 0.93 0.71 2x3hA1 LEU 429 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.75 2x3hA1 ALA 430 H -0.05 0.21 0.04 -0.55 8.40 8.06 2x3hA1 ALA 430 HA -0.03 0.12 0.69 -0.75 4.34 4.36 2x3hA1 ALA 430 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.31 2x3hA1 VAL 431 H -0.03 0.23 0.10 -0.55 8.24 7.99 2x3hA1 VAL 431 HA -0.05 0.19 0.90 -0.75 4.13 4.42 2x3hA1 VAL 431 HB -0.04 -0.03 0.05 -0.04 2.12 2.06 2x3hA1 VAL 431 HG13 -0.04 0.02 -0.06 -0.04 0.97 0.85 2x3hA1 VAL 431 HG23 -0.05 0.02 -0.23 -0.04 0.95 0.65 2x3hA1 GLY 432 H -0.04 0.29 0.12 -0.55 8.43 8.26 2x3hA1 GLY 432 HA2 -0.03 0.03 0.23 -0.51 4.01 3.73 2x3hA1 GLY 432 HA3 -0.03 0.15 0.95 -0.51 4.01 4.57 2x3hA1 GLY 433 H -0.02 0.16 0.09 -0.55 8.43 8.11 2x3hA1 GLY 433 HA2 -0.02 0.04 0.30 -0.51 4.01 3.82 2x3hA1 GLY 433 HA3 -0.02 0.21 0.82 -0.51 4.01 4.51 2x3hA1 GLY 434 H -0.02 -0.06 -0.11 -0.55 8.43 7.69 2x3hA1 GLY 434 HA2 -0.02 0.26 0.83 -0.51 4.01 4.58 2x3hA1 GLY 434 HA3 -0.02 -0.04 0.36 -0.51 4.01 3.80 2x3hA1 THR 435 H -0.02 0.09 0.19 -0.55 8.28 7.99 2x3hA1 THR 435 HA -0.02 0.25 0.89 -0.75 4.39 4.75 2x3hA1 THR 435 HB -0.02 0.00 0.08 -0.04 4.32 4.34 2x3hA1 THR 435 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 2x3hA1 SER 436 H -0.03 0.12 0.20 -0.55 8.46 8.21 2x3hA1 SER 436 HA -0.03 0.26 0.56 -0.75 4.49 4.52 2x3hA1 SER 436 HB2 -0.04 0.06 0.15 -0.04 3.95 4.08 2x3hA1 SER 436 HB3 -0.04 0.03 0.06 -0.04 3.93 3.94 2x3hA1 SER 437 H -0.04 0.43 0.29 -0.55 8.46 8.59 2x3hA1 SER 437 HA -0.03 0.14 0.86 -0.75 4.49 4.71 2x3hA1 SER 437 HB2 -0.03 -0.02 0.07 -0.04 3.95 3.93 2x3hA1 SER 437 HB3 -0.03 0.15 -0.05 -0.04 3.93 3.95 2x3hA1 GLN 438 H -0.03 0.28 0.19 -0.55 8.47 8.36 2x3hA1 GLN 438 HA -0.03 0.22 0.85 -0.75 4.36 4.64 2x3hA1 GLN 438 HB2 -0.02 0.12 -0.09 -0.04 2.15 2.12 2x3hA1 GLN 438 HB3 -0.04 -0.06 -0.27 -0.04 2.02 1.61 2x3hA1 GLN 438 HG2 -0.03 -0.07 -0.14 -0.04 2.40 2.12 2x3hA1 GLN 438 HG3 -0.03 -0.01 -0.41 -0.04 2.39 1.91 2x3hA1 GLN 438 HE21 -0.03 0.02 -0.12 -0.04 6.97 6.79 2x3hA1 GLN 438 HE22 -0.04 -0.01 -0.15 -0.04 7.69 7.46 2x3hA1 VAL 439 H -0.01 0.60 0.36 -0.55 8.24 8.64 2x3hA1 VAL 439 HA -0.01 0.15 0.78 -0.75 4.13 4.30 2x3hA1 VAL 439 HB 0.00 -0.04 0.24 -0.04 2.12 2.28 2x3hA1 VAL 439 HG13 0.01 0.00 -0.11 -0.04 0.97 0.84 2x3hA1 VAL 439 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 2x3hA1 ARG 440 H 0.02 0.22 0.05 -0.55 8.46 8.19 2x3hA1 ARG 440 HA 0.03 0.20 0.96 -0.75 4.34 4.78 2x3hA1 ARG 440 HB2 -0.01 -0.03 -0.05 -0.04 1.90 1.77 2x3hA1 ARG 440 HB3 0.01 -0.00 0.11 -0.04 1.80 1.87 2x3hA1 ARG 440 HG2 0.09 0.11 -0.38 -0.04 1.67 1.45 2x3hA1 ARG 440 HG3 0.00 -0.03 -0.13 -0.04 1.67 1.47 2x3hA1 ARG 440 HD2 -0.21 -0.01 -0.12 -0.04 3.22 2.83 2x3hA1 ARG 440 HD3 -0.16 0.02 -0.13 -0.04 3.22 2.91 2x3hA1 LEU 441 H 0.07 0.60 0.28 -0.55 8.37 8.76 2x3hA1 LEU 441 HA 0.10 0.11 0.84 -0.75 4.35 4.65 2x3hA1 LEU 441 HB2 0.06 0.01 0.17 -0.04 1.64 1.83 2x3hA1 LEU 441 HB3 0.04 0.01 0.04 -0.04 1.64 1.68 2x3hA1 LEU 441 HG 0.04 -0.03 -0.06 -0.04 1.64 1.55 2x3hA1 LEU 441 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 2x3hA1 LEU 441 HD23 0.03 0.02 -0.04 -0.04 0.89 0.86 2x3hA1 PHE 442 H -0.00 0.27 0.21 -0.55 8.34 8.26 2x3hA1 PHE 442 HA 0.01 0.26 0.80 -0.75 4.62 4.94 2x3hA1 PHE 442 HB2 0.01 0.12 0.05 -0.04 3.15 3.29 2x3hA1 PHE 442 HB3 0.00 -0.05 -0.30 -0.04 3.06 2.67 2x3hA1 PHE 442 HD2 0.00 0.08 -0.13 -0.04 7.28 7.19 2x3hA1 PHE 442 HE2 -0.00 -0.00 -0.06 -0.04 7.38 7.27 2x3hA1 PHE 442 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.23 2x3hA1 THR 443 H 0.14 0.48 0.22 -0.55 8.28 8.57 2x3hA1 THR 443 HA -0.21 0.25 0.93 -0.75 4.39 4.60 2x3hA1 THR 443 HB -0.02 -0.12 0.15 -0.04 4.32 4.29 2x3hA1 THR 443 HG23 -0.04 0.03 -0.16 -0.04 1.22 1.00 2x3hA1 SER 444 H -0.03 0.18 0.18 -0.55 8.46 8.25 2x3hA1 SER 444 HA 0.07 0.14 0.31 -0.75 4.49 4.25 2x3hA1 SER 444 HB2 0.03 0.06 0.09 -0.04 3.95 4.08 2x3hA1 SER 444 HB3 0.00 0.04 0.14 -0.04 3.93 4.07 2x3hA1 ASP 445 H 0.03 0.01 -0.22 -0.55 8.40 7.67 2x3hA1 ASP 445 HA 0.04 0.20 0.68 -0.75 4.63 4.79 2x3hA1 ASP 445 HB2 0.03 0.05 0.15 -0.04 2.71 2.90 2x3hA1 ASP 445 HB3 0.02 0.00 0.08 -0.04 2.70 2.77 2x3hA1 GLY 446 H 0.11 0.45 -0.42 -0.55 8.43 8.02 2x3hA1 GLY 446 HA2 0.11 0.06 0.25 -0.51 4.01 3.92 2x3hA1 GLY 446 HA3 0.06 0.13 0.57 -0.51 4.01 4.26 2x3hA1 THR 447 H 0.07 -0.05 -0.32 -0.55 8.28 7.43 2x3hA1 THR 447 HA 0.06 0.08 0.47 -0.75 4.39 4.24 2x3hA1 THR 447 HB 0.05 -0.10 0.03 -0.04 4.32 4.26 2x3hA1 THR 447 HG23 0.05 0.02 -0.16 -0.04 1.22 1.08 2x3hA1 SER 448 H 0.06 0.21 0.22 -0.55 8.46 8.41 2x3hA1 SER 448 HA 0.14 0.28 0.96 -0.75 4.49 5.12 2x3hA1 SER 448 HB2 0.05 0.06 -0.11 -0.04 3.95 3.90 2x3hA1 SER 448 HB3 0.03 -0.02 0.11 -0.04 3.93 4.01 2x3hA1 ARG 449 H 0.08 0.74 0.32 -0.55 8.46 9.05 2x3hA1 ARG 449 HA 0.04 0.16 0.79 -0.75 4.34 4.58 2x3hA1 ARG 449 HB2 0.05 -0.03 0.04 -0.04 1.90 1.92 2x3hA1 ARG 449 HB3 0.04 0.05 0.02 -0.04 1.80 1.87 2x3hA1 ARG 449 HG2 0.05 -0.10 -0.54 -0.04 1.67 1.04 2x3hA1 ARG 449 HG3 0.05 -0.01 -0.16 -0.04 1.67 1.51 2x3hA1 ARG 449 HD2 0.05 0.05 -0.23 -0.04 3.22 3.05 2x3hA1 ARG 449 HD3 0.05 0.22 -0.00 -0.04 3.22 3.45 2x3hA1 THR 450 H 0.03 0.15 0.23 -0.55 8.28 8.14 2x3hA1 THR 450 HA 0.02 0.33 1.29 -0.75 4.39 5.28 2x3hA1 THR 450 HB -0.01 0.03 -0.11 -0.04 4.32 4.18 2x3hA1 THR 450 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.98 2x3hA1 VAL 451 H 0.00 0.58 0.38 -0.55 8.24 8.65 2x3hA1 VAL 451 HA -0.00 0.28 0.94 -0.75 4.13 4.60 2x3hA1 VAL 451 HB 0.00 -0.06 0.30 -0.04 2.12 2.32 2x3hA1 VAL 451 HG13 -0.00 0.00 -0.00 -0.04 0.97 0.92 2x3hA1 VAL 451 HG23 0.01 -0.00 0.04 -0.04 0.95 0.96 2x3hA1 SER 452 H -0.04 0.60 0.32 -0.55 8.46 8.80 2x3hA1 SER 452 HA -0.04 0.25 1.24 -0.75 4.49 5.19 2x3hA1 SER 452 HB2 -0.06 0.01 -0.05 -0.04 3.95 3.82 2x3hA1 SER 452 HB3 -0.05 -0.04 -0.17 -0.04 3.93 3.64 2x3hA1 LEU 453 H -0.04 0.79 0.37 -0.55 8.37 8.94 2x3hA1 LEU 453 HA -0.05 0.24 0.69 -0.75 4.35 4.49 2x3hA1 LEU 453 HB2 -0.03 0.04 0.01 -0.04 1.64 1.62 2x3hA1 LEU 453 HB3 -0.03 -0.07 0.25 -0.04 1.64 1.75 2x3hA1 LEU 453 HG -0.03 -0.07 -0.17 -0.04 1.64 1.33 2x3hA1 LEU 453 HD13 -0.03 0.03 -0.31 -0.04 0.93 0.57 2x3hA1 LEU 453 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.77 2x3hA1 THR 454 H -0.07 0.80 0.14 -0.55 8.28 8.60 2x3hA1 THR 454 HA -0.06 0.13 0.83 -0.75 4.39 4.53 2x3hA1 THR 454 HB -0.15 0.08 0.05 -0.04 4.32 4.25 2x3hA1 THR 454 HG23 -0.12 0.01 -0.14 -0.04 1.22 0.93 2x3hA1 ASN 455 H -0.04 0.23 0.19 -0.55 8.53 8.36 2x3hA1 ASN 455 HA -0.03 0.06 0.36 -0.75 4.76 4.39 2x3hA1 ASN 455 HB2 -0.05 0.17 0.03 -0.04 2.88 2.99 2x3hA1 ASN 455 HB3 -0.03 0.01 0.22 -0.04 2.79 2.95 2x3hA1 ASN 455 HD21 -0.03 0.00 -0.05 -0.04 7.03 6.91 2x3hA1 ASN 455 HD22 -0.04 0.04 -0.08 -0.04 7.74 7.62 2x3hA1 GLY 456 H -0.04 0.04 -0.48 -0.55 8.43 7.41 2x3hA1 GLY 456 HA2 -0.03 -0.00 0.18 -0.51 4.01 3.66 2x3hA1 GLY 456 HA3 -0.02 0.12 0.36 -0.51 4.01 3.95 2x3hA1 ASN 457 H -0.04 0.39 -0.31 -0.55 8.53 8.02 2x3hA1 ASN 457 HA -0.03 0.20 0.92 -0.75 4.76 5.10 2x3hA1 ASN 457 HB2 -0.04 0.01 -0.12 -0.04 2.88 2.68 2x3hA1 ASN 457 HB3 -0.02 0.13 -0.13 -0.04 2.79 2.72 2x3hA1 ASN 457 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.88 2x3hA1 ASN 457 HD22 -0.03 0.03 -0.10 -0.04 7.74 7.61 2x3hA1 VAL 458 H -0.02 0.21 0.20 -0.55 8.24 8.07 2x3hA1 VAL 458 HA -0.04 0.36 0.90 -0.75 4.13 4.59 2x3hA1 VAL 458 HB -0.01 -0.03 0.21 -0.04 2.12 2.25 2x3hA1 VAL 458 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 2x3hA1 VAL 458 HG23 -0.02 0.00 0.05 -0.04 0.95 0.94 2x3hA1 ARG 459 H -0.07 0.58 0.43 -0.55 8.46 8.85 2x3hA1 ARG 459 HA -0.04 0.33 0.95 -0.75 4.34 4.83 2x3hA1 ARG 459 HB2 -0.20 -0.08 0.08 -0.04 1.90 1.66 2x3hA1 ARG 459 HB3 -0.27 -0.01 -0.07 -0.04 1.80 1.41 2x3hA1 ARG 459 HG2 -0.25 0.01 -0.05 -0.04 1.67 1.33 2x3hA1 ARG 459 HG3 -0.21 0.06 -0.25 -0.04 1.67 1.24 2x3hA1 ARG 459 HD2 -0.47 -0.05 -0.09 -0.04 3.22 2.56 2x3hA1 ARG 459 HD3 -1.59 -0.01 -0.12 -0.04 3.22 1.45 2x3hA1 LEU 460 H 0.04 0.63 0.32 -0.55 8.37 8.82 2x3hA1 LEU 460 HA 0.02 0.25 1.10 -0.75 4.35 4.97 2x3hA1 LEU 460 HB2 0.03 -0.10 0.20 -0.04 1.64 1.73 2x3hA1 LEU 460 HB3 0.03 0.07 0.08 -0.04 1.64 1.78 2x3hA1 LEU 460 HG 0.02 -0.02 -0.12 -0.04 1.64 1.48 2x3hA1 LEU 460 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.90 2x3hA1 LEU 460 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2x3hA1 SER 461 H 0.03 0.54 0.32 -0.55 8.46 8.81 2x3hA1 SER 461 HA 0.09 0.15 0.64 -0.75 4.49 4.61 2x3hA1 SER 461 HB2 0.04 -0.07 0.29 -0.04 3.95 4.16 2x3hA1 SER 461 HB3 0.05 0.18 0.14 -0.04 3.93 4.27 2x3hA1 THR 462 H 0.02 0.37 0.07 -0.55 8.28 8.19 2x3hA1 THR 462 HA 0.06 0.21 0.83 -0.75 4.39 4.73 2x3hA1 THR 462 HB 0.11 0.01 0.04 -0.04 4.32 4.43 2x3hA1 THR 462 HG23 -0.26 0.02 -0.12 -0.04 1.22 0.82 2x3hA1 SER 463 H 0.04 0.35 0.17 -0.55 8.46 8.47 2x3hA1 SER 463 HA 0.05 0.19 0.43 -0.75 4.49 4.40 2x3hA1 SER 463 HB2 0.04 -0.01 0.23 -0.04 3.95 4.18 2x3hA1 SER 463 HB3 0.06 0.21 -0.09 -0.04 3.93 4.07 2x3hA1 SER 464 H 0.03 0.16 0.18 -0.55 8.46 8.29 2x3hA1 SER 464 HA 0.04 0.21 0.54 -0.75 4.49 4.53 2x3hA1 SER 464 HB2 0.02 0.06 0.11 -0.04 3.95 4.10 2x3hA1 SER 464 HB3 0.03 0.02 0.17 -0.04 3.93 4.10 2x3hA1 THR 465 H 0.03 -0.13 -0.16 -0.55 8.28 7.46 2x3hA1 THR 465 HA 0.05 0.30 0.96 -0.75 4.39 4.95 2x3hA1 THR 465 HB 0.03 0.03 0.06 -0.04 4.32 4.39 2x3hA1 THR 465 HG23 0.02 0.00 -0.15 -0.04 1.22 1.05 2x3hA1 GLY 466 H 0.02 -0.13 -0.05 -0.55 8.43 7.71 2x3hA1 GLY 466 HA2 -0.18 0.18 0.56 -0.51 4.01 4.06 2x3hA1 GLY 466 HA3 -0.09 0.01 0.28 -0.51 4.01 3.70 2x3hA1 TYR 467 H -0.51 0.19 0.29 -0.55 8.29 7.71 2x3hA1 TYR 467 HA -0.09 0.13 0.68 -0.75 4.56 4.52 2x3hA1 TYR 467 HB2 -0.05 0.04 -0.09 -0.04 3.06 2.92 2x3hA1 TYR 467 HB3 -0.04 0.10 -0.23 -0.04 2.98 2.77 2x3hA1 TYR 467 HD2 -0.04 0.06 -0.48 -0.04 7.15 6.64 2x3hA1 TYR 467 HE2 -0.03 0.05 -0.09 -0.04 6.85 6.74 2x3hA1 LEU 468 H 0.05 0.62 0.33 -0.55 8.37 8.82 2x3hA1 LEU 468 HA -0.04 0.24 0.88 -0.75 4.35 4.68 2x3hA1 LEU 468 HB2 0.01 -0.02 0.17 -0.04 1.64 1.76 2x3hA1 LEU 468 HB3 0.01 0.03 -0.04 -0.04 1.64 1.60 2x3hA1 LEU 468 HG -0.22 -0.07 -0.09 -0.04 1.64 1.21 2x3hA1 LEU 468 HD13 0.07 0.01 -0.04 -0.04 0.93 0.94 2x3hA1 LEU 468 HD23 -0.09 0.01 -0.08 -0.04 0.89 0.69 2x3hA1 GLN 469 H 0.09 0.84 0.28 -0.55 8.47 9.13 2x3hA1 GLN 469 HA 0.04 0.25 1.01 -0.75 4.36 4.91 2x3hA1 GLN 469 HB2 0.24 -0.02 -0.05 -0.04 2.15 2.28 2x3hA1 GLN 469 HB3 0.10 -0.02 0.14 -0.04 2.02 2.20 2x3hA1 GLN 469 HG2 0.02 -0.08 -0.26 -0.04 2.40 2.04 2x3hA1 GLN 469 HG3 -0.01 0.10 -0.13 -0.04 2.39 2.31 2x3hA1 GLN 469 HE21 0.02 0.01 -0.04 -0.04 6.97 6.92 2x3hA1 GLN 469 HE22 0.02 -0.06 -0.06 -0.04 7.69 7.54 2x3hA1 LEU 470 H 0.00 0.81 0.24 -0.55 8.37 8.87 2x3hA1 LEU 470 HA 0.00 0.07 0.77 -0.75 4.35 4.44 2x3hA1 LEU 470 HB2 -0.01 -0.00 0.28 -0.04 1.64 1.87 2x3hA1 LEU 470 HB3 -0.00 0.03 0.15 -0.04 1.64 1.77 2x3hA1 LEU 470 HG 0.00 0.01 -0.01 -0.04 1.64 1.61 2x3hA1 LEU 470 HD13 0.01 0.00 -0.25 -0.04 0.93 0.65 2x3hA1 LEU 470 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 2x3hA1 GLY 471 H 0.00 0.47 0.20 -0.55 8.43 8.55 2x3hA1 GLY 471 HA2 -0.01 0.09 0.61 -0.51 4.01 4.19 2x3hA1 GLY 471 HA3 -0.00 -0.00 0.38 -0.51 4.01 3.87 2x3hA1 ALA 472 H -0.01 0.14 0.17 -0.55 8.40 8.16 2x3hA1 ALA 472 HA -0.01 0.13 0.31 -0.75 4.34 4.02 2x3hA1 ALA 472 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 2x3hA1 ASP 473 H -0.01 -0.02 -0.20 -0.55 8.40 7.62 2x3hA1 ASP 473 HA -0.01 0.26 0.95 -0.75 4.63 5.07 2x3hA1 ASP 473 HB2 -0.01 0.01 0.10 -0.04 2.71 2.77 2x3hA1 ASP 473 HB3 -0.01 0.01 -0.05 -0.04 2.70 2.61 2x3hA1 ALA 474 H -0.01 0.15 -0.18 -0.55 8.40 7.81 2x3hA1 ALA 474 HA -0.03 0.10 0.61 -0.75 4.34 4.27 2x3hA1 ALA 474 HB3 -0.03 0.04 -0.14 -0.04 1.41 1.24 2x3hA1 MET 475 H -0.02 0.16 0.16 -0.55 8.47 8.22 2x3hA1 MET 475 HA 0.00 0.32 1.10 -0.75 4.52 5.19 2x3hA1 MET 475 HB2 -0.00 0.00 0.10 -0.04 2.15 2.21 2x3hA1 MET 475 HB3 -0.00 -0.04 0.16 -0.04 2.03 2.11 2x3hA1 MET 475 HG2 0.01 -0.02 -0.30 -0.04 2.63 2.28 2x3hA1 MET 475 HG3 0.01 0.06 -0.14 -0.04 2.56 2.46 2x3hA1 MET 475 HE3 0.04 -0.01 -0.04 -0.04 2.10 2.05 2x3hA1 THR 476 H 0.01 0.57 0.34 -0.55 8.28 8.66 2x3hA1 THR 476 HA -0.01 0.22 1.04 -0.75 4.39 4.88 2x3hA1 THR 476 HB -0.01 0.16 0.03 -0.04 4.32 4.46 2x3hA1 THR 476 HG23 -0.02 -0.02 -0.22 -0.04 1.22 0.92 2x3hA1 PRO 477 HA -0.18 0.22 0.88 -0.51 4.44 4.85 2x3hA1 PRO 477 HB2 -0.08 0.00 0.16 -0.04 2.28 2.32 2x3hA1 PRO 477 HB3 -0.04 0.01 0.16 -0.04 2.02 2.11 2x3hA1 PRO 477 HG2 -0.02 0.07 0.01 -0.04 2.03 2.04 2x3hA1 PRO 477 HG3 0.03 -0.00 0.15 -0.04 2.03 2.17 2x3hA1 PRO 477 HD2 -0.01 0.09 0.24 -0.04 3.68 3.96 2x3hA1 PRO 477 HD3 0.01 0.17 0.21 -0.04 3.65 3.99 2x3hA1 ASP 478 H -0.44 0.24 0.32 -0.55 8.40 7.98 2x3hA1 ASP 478 HA -0.34 0.09 0.41 -0.75 4.63 4.04 2x3hA1 ASP 478 HB2 -0.68 0.06 0.08 -0.04 2.71 2.13 2x3hA1 ASP 478 HB3 -2.18 -0.02 0.18 -0.04 2.70 0.64 2x3hA1 SER 479 H -0.15 0.07 -0.13 -0.55 8.46 7.71 2x3hA1 SER 479 HA -0.05 0.21 0.79 -0.75 4.49 4.69 2x3hA1 SER 479 HB2 -0.03 0.04 0.07 -0.04 3.95 3.98 2x3hA1 SER 479 HB3 -0.07 0.04 -0.16 -0.04 3.93 3.69 2x3hA1 THR 480 H -0.02 0.16 0.12 -0.55 8.28 8.00 2x3hA1 THR 480 HA -0.00 0.11 0.59 -0.75 4.39 4.34 2x3hA1 THR 480 HB -0.01 0.04 0.08 -0.04 4.32 4.39 2x3hA1 THR 480 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.14 2x3hA1 GLY 481 H 0.02 0.15 0.21 -0.55 8.43 8.27 2x3hA1 GLY 481 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 2x3hA1 GLY 481 HA3 0.02 0.08 0.31 -0.51 4.01 3.92 2x3hA1 THR 482 H 0.05 0.00 -0.15 -0.55 8.28 7.64 2x3hA1 THR 482 HA 0.03 0.27 1.02 -0.75 4.39 4.96 2x3hA1 THR 482 HB 0.04 -0.03 0.02 -0.04 4.32 4.31 2x3hA1 THR 482 HG23 0.01 0.07 -0.23 -0.04 1.22 1.04 2x3hA1 TYR 483 H 0.13 0.03 0.13 -0.55 8.29 8.03 2x3hA1 TYR 483 HA 0.01 0.19 0.92 -0.75 4.56 4.92 2x3hA1 TYR 483 HB2 -0.02 -0.06 -0.00 -0.04 3.06 2.94 2x3hA1 TYR 483 HB3 0.01 -0.00 0.09 -0.04 2.98 3.03 2x3hA1 TYR 483 HD2 0.02 -0.02 -0.11 -0.04 7.15 7.00 2x3hA1 TYR 483 HE2 0.05 0.01 -0.01 -0.04 6.85 6.86 2x3hA1 ALA 484 H -0.51 0.17 0.16 -0.55 8.40 7.68 2x3hA1 ALA 484 HA 0.02 0.15 0.83 -0.75 4.34 4.59 2x3hA1 ALA 484 HB3 -0.08 0.03 -0.02 -0.04 1.41 1.30 2x3hA1 LEU 485 H 0.15 0.18 0.12 -0.55 8.37 8.27 2x3hA1 LEU 485 HA 0.34 0.12 0.91 -0.75 4.35 4.97 2x3hA1 LEU 485 HB2 0.36 -0.01 0.21 -0.04 1.64 2.17 2x3hA1 LEU 485 HB3 0.50 0.01 0.08 -0.04 1.64 2.18 2x3hA1 LEU 485 HG 0.21 -0.02 -0.04 -0.04 1.64 1.75 2x3hA1 LEU 485 HD13 0.13 0.00 0.02 -0.04 0.93 1.04 2x3hA1 LEU 485 HD23 0.26 0.04 -0.10 -0.04 0.89 1.05 2x3hA1 GLY 486 H 0.06 0.14 0.01 -0.55 8.43 8.10 2x3hA1 GLY 486 HA2 -0.67 0.11 0.40 -0.51 4.01 3.35 2x3hA1 GLY 486 HA3 -0.56 0.09 0.72 -0.51 4.01 3.75 2x3hA1 SER 487 H -0.33 0.69 0.14 -0.55 8.46 8.41 2x3hA1 SER 487 HA -0.12 0.20 0.62 -0.75 4.49 4.44 2x3hA1 SER 487 HB2 -0.10 -0.04 0.12 -0.04 3.95 3.90 2x3hA1 SER 487 HB3 -0.13 0.10 -0.12 -0.04 3.93 3.73 2x3hA1 ALA 488 H -0.08 0.18 0.10 -0.55 8.40 8.05 2x3hA1 ALA 488 HA -0.07 0.12 0.30 -0.75 4.34 3.92 2x3hA1 ALA 488 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 2x3hA1 SER 489 H -0.09 -0.00 -0.25 -0.55 8.46 7.57 2x3hA1 SER 489 HA -0.07 0.20 0.58 -0.75 4.49 4.45 2x3hA1 SER 489 HB2 -0.05 0.04 0.08 -0.04 3.95 3.98 2x3hA1 SER 489 HB3 -0.05 -0.02 0.02 -0.04 3.93 3.83 2x3hA1 ARG 490 H -0.15 0.06 -0.48 -0.55 8.46 7.33 2x3hA1 ARG 490 HA -0.15 0.21 0.73 -0.75 4.34 4.37 2x3hA1 ARG 490 HB2 -0.20 -0.12 0.12 -0.04 1.90 1.66 2x3hA1 ARG 490 HB3 -0.22 0.04 0.07 -0.04 1.80 1.65 2x3hA1 ARG 490 HG2 -0.09 -0.09 -0.47 -0.04 1.67 0.97 2x3hA1 ARG 490 HG3 -0.09 -0.02 -0.06 -0.04 1.67 1.45 2x3hA1 ARG 490 HD2 -0.09 -0.02 0.02 -0.04 3.22 3.09 2x3hA1 ARG 490 HD3 -0.08 0.22 0.13 -0.04 3.22 3.45 2x3hA1 ALA 491 H -0.18 0.21 -0.03 -0.55 8.40 7.85 2x3hA1 ALA 491 HA -0.50 0.01 0.77 -0.75 4.34 3.87 2x3hA1 ALA 491 HB3 -0.12 0.04 0.03 -0.04 1.41 1.32 2x3hA1 TRP 492 H -0.67 0.09 0.13 -0.55 7.97 6.96 2x3hA1 TRP 492 HA 0.00 0.07 0.55 -0.75 4.62 4.48 2x3hA1 TRP 492 HB2 -0.03 0.00 -0.02 -0.04 3.23 3.14 2x3hA1 TRP 492 HB3 -0.00 0.05 0.18 -0.04 3.23 3.42 2x3hA1 TRP 492 HD1 -0.02 0.01 0.01 -0.04 7.22 7.18 2x3hA1 TRP 492 HE1 0.02 0.18 -0.33 -0.04 10.20 10.03 2x3hA1 TRP 492 HE3 0.02 0.00 0.03 -0.04 7.59 7.60 2x3hA1 TRP 492 HZ2 0.04 -0.10 -0.06 -0.04 7.44 7.28 2x3hA1 TRP 492 HZ3 0.03 0.01 -0.02 -0.04 7.13 7.11 2x3hA1 TRP 492 HH2 0.04 0.01 -0.01 -0.04 7.19 7.19 2x3hA1 SER 493 H 0.25 0.12 0.18 -0.55 8.46 8.46 2x3hA1 SER 493 HA 0.07 0.14 0.63 -0.75 4.49 4.58 2x3hA1 SER 493 HB2 0.07 0.00 0.06 -0.04 3.95 4.04 2x3hA1 SER 493 HB3 0.09 0.01 0.12 -0.04 3.93 4.11 2x3hA1 GLY 494 H 0.18 0.19 0.00 -0.55 8.43 8.25 2x3hA1 GLY 494 HA2 -0.01 0.07 0.30 -0.51 4.01 3.86 2x3hA1 GLY 494 HA3 -0.05 0.10 0.31 -0.51 4.01 3.86 2x3hA1 GLY 495 H -0.29 0.36 0.20 -0.55 8.43 8.15 2x3hA1 GLY 495 HA2 0.02 0.08 0.37 -0.51 4.01 3.97 2x3hA1 GLY 495 HA3 -0.14 0.06 0.38 -0.51 4.01 3.79 2x3hA1 PHE 496 H 0.11 0.27 0.14 -0.55 8.34 8.31 2x3hA1 PHE 496 HA -0.04 0.16 0.90 -0.75 4.62 4.89 2x3hA1 PHE 496 HB2 -0.03 -0.01 0.07 -0.04 3.15 3.14 2x3hA1 PHE 496 HB3 -0.02 0.03 -0.05 -0.04 3.06 2.99 2x3hA1 PHE 496 HD2 -0.02 -0.04 -0.12 -0.04 7.28 7.05 2x3hA1 PHE 496 HE2 -0.01 -0.00 -0.08 -0.04 7.38 7.25 2x3hA1 PHE 496 HZ -0.01 0.00 -0.06 -0.04 7.32 7.22 2x3hA1 THR 497 H 0.03 0.32 0.11 -0.55 8.28 8.20 2x3hA1 THR 497 HA 0.12 0.13 0.81 -0.75 4.39 4.69 2x3hA1 THR 497 HB 0.12 0.00 -0.18 -0.04 4.32 4.23 2x3hA1 THR 497 HG23 -0.06 -0.04 -0.18 -0.04 1.22 0.90 2x3hA1 GLN 498 H 0.08 0.14 0.13 -0.55 8.47 8.28 2x3hA1 GLN 498 HA 0.05 0.09 0.40 -0.75 4.36 4.14 2x3hA1 GLN 498 HB2 0.04 0.00 0.11 -0.04 2.15 2.26 2x3hA1 GLN 498 HB3 0.04 -0.01 0.11 -0.04 2.02 2.12 2x3hA1 GLN 498 HG2 0.03 0.01 -0.09 -0.04 2.40 2.31 2x3hA1 GLN 498 HG3 0.03 0.01 0.08 -0.04 2.39 2.46 2x3hA1 GLN 498 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 2x3hA1 GLN 498 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 2x3hA1 ALA 499 H 0.08 0.09 -0.03 -0.55 8.40 7.99 2x3hA1 ALA 499 HA 0.04 0.16 0.79 -0.75 4.34 4.58 2x3hA1 ALA 499 HB3 0.04 0.01 0.01 -0.04 1.41 1.44 2x3hA1 ALA 500 H 0.05 0.11 0.05 -0.55 8.40 8.06 2x3hA1 ALA 500 HA 0.05 0.00 0.38 -0.75 4.34 4.02 2x3hA1 ALA 500 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 2x3hA1 PHE 501 H 0.17 0.05 0.13 -0.55 8.34 8.14 2x3hA1 PHE 501 HA 0.00 0.06 0.45 -0.75 4.62 4.37 2x3hA1 PHE 501 HB2 0.00 -0.04 0.09 -0.04 3.15 3.16 2x3hA1 PHE 501 HB3 0.01 0.07 -0.03 -0.04 3.06 3.06 2x3hA1 PHE 501 HD2 0.00 0.03 -0.01 -0.04 7.28 7.26 2x3hA1 PHE 501 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.33 2x3hA1 PHE 501 HZ -0.05 0.00 0.01 -0.04 7.32 7.24 2x3hA1 THR 502 H 0.02 0.11 0.16 -0.55 8.28 8.02 2x3hA1 THR 502 HA 0.05 0.11 0.65 -0.75 4.39 4.45 2x3hA1 THR 502 HB -0.01 -0.04 0.11 -0.04 4.32 4.33 2x3hA1 THR 502 HG23 0.01 -0.00 -0.20 -0.04 1.22 0.99 2x3hA1 VAL 503 H 0.04 0.20 0.13 -0.55 8.24 8.05 2x3hA1 VAL 503 HA 0.05 0.09 0.75 -0.75 4.13 4.26 2x3hA1 VAL 503 HB 0.03 0.01 0.16 -0.04 2.12 2.28 2x3hA1 VAL 503 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 2x3hA1 VAL 503 HG23 0.05 0.03 -0.05 -0.04 0.95 0.94 2x3hA1 THR 504 H 0.02 0.16 0.06 -0.55 8.28 7.97 2x3hA1 THR 504 HA 0.01 0.20 0.30 -0.75 4.39 4.15 2x3hA1 THR 504 HB 0.00 0.02 0.04 -0.04 4.32 4.34 2x3hA1 THR 504 HG23 -0.00 0.04 -0.09 -0.04 1.22 1.13