============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 1 1.000 55.847 4.430 16.055 -99.200 -91.000 PHE 5 1.000 44.499 11.858 15.386 -99.200 -91.000 PHE 8 1.000 48.254 15.387 9.145 -99.200 -91.000 PHE 17 1.000 53.815 4.412 10.747 -99.200 -91.000 PHE 30 1.000 38.251 17.081 5.677 -99.200 -91.000 PHE 38 1.000 42.644 12.772 -3.269 -99.200 -91.000 PHE 40 1.000 49.053 10.918 -2.317 -99.200 -91.000 TYR 41 0.840 48.297 3.188 1.835 -99.200 -91.000 PHE 49 1.000 56.219 -2.230 1.596 -99.200 -91.000 PHE 52 1.000 49.947 -1.513 2.091 -99.200 -91.000 PHE 95 1.000 33.873 13.322 13.701 -99.200 -91.000 PHE 105 1.000 53.574 -3.624 4.780 -99.200 -91.000 TYR 107 0.840 60.336 -5.648 3.462 -99.200 -91.000 PHE 111 1.000 50.926 -9.999 9.356 -99.200 -91.000 PHE 125 1.000 33.596 16.434 8.585 -99.200 -91.000 PHE 126 1.000 34.559 26.061 13.355 -99.200 -91.000 PHE 136 1.000 31.512 37.006 18.385 -99.200 -91.000 PHE 137 1.000 30.554 41.710 21.090 -99.200 -91.000 TRP 140 1.040 29.443 35.701 23.850 -99.200 -91.000 TRP6 140 1.020 31.162 34.149 23.340 -99.200 -91.000 PHE 154 1.000 44.950 26.778 26.517 -99.200 -91.000 HIS 158 0.900 52.739 24.709 20.557 -99.200 -91.000 PHE 172 1.000 39.420 24.248 15.759 -99.200 -91.000 PHE 187 1.000 44.854 36.146 18.988 -99.200 -91.000 HIS 194 0.900 28.510 23.606 6.678 -99.200 -91.000 TYR 215 0.840 47.284 31.368 24.393 -99.200 -91.000 PHE 238 1.000 45.585 28.462 19.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hs8A1 PHE 701 HA -0.17 0.06 0.41 -0.75 4.62 4.16 3hs8A1 PHE 701 HB2 -0.40 -0.00 0.02 -0.04 3.15 2.72 3hs8A1 PHE 701 HB3 0.02 -0.10 0.09 -0.04 3.06 3.03 3hs8A1 PHE 701 HD2 0.09 0.01 -0.19 -0.04 7.28 7.15 3hs8A1 PHE 701 HE2 0.13 -0.01 -0.04 -0.04 7.38 7.42 3hs8A1 PHE 701 HZ 0.09 -0.00 -0.01 -0.04 7.32 7.36 3hs8A1 GLU 702 H -0.27 0.57 0.33 -0.55 8.60 8.68 3hs8A1 GLU 702 HA -0.17 0.15 0.86 -0.75 4.29 4.38 3hs8A1 GLU 702 HB2 -0.13 0.06 0.17 -0.04 2.09 2.16 3hs8A1 GLU 702 HB3 -0.05 -0.04 -0.09 -0.04 1.99 1.78 3hs8A1 GLU 702 HG2 -0.07 0.03 0.02 -0.04 2.34 2.29 3hs8A1 GLU 702 HG3 -0.08 0.02 -0.08 -0.04 2.34 2.17 3hs8A1 ASP 703 H 0.03 0.27 0.14 -0.55 8.40 8.28 3hs8A1 ASP 703 HA 0.37 0.24 0.99 -0.75 4.63 5.47 3hs8A1 ASP 703 HB2 0.60 0.04 0.04 -0.04 2.71 3.35 3hs8A1 ASP 703 HB3 0.27 0.00 0.20 -0.04 2.70 3.13 3hs8A1 ASN 704 H 0.27 0.84 0.27 -0.55 8.53 9.37 3hs8A1 ASN 704 HA 0.16 0.16 0.71 -0.75 4.76 5.05 3hs8A1 ASN 704 HB2 0.34 0.25 0.13 -0.04 2.88 3.56 3hs8A1 ASN 704 HB3 0.21 -0.04 0.12 -0.04 2.79 3.04 3hs8A1 ASN 704 HD21 0.05 -0.09 -0.19 -0.04 7.03 6.75 3hs8A1 ASN 704 HD22 0.14 0.33 -0.25 -0.04 7.74 7.92 3hs8A1 PHE 705 H 0.34 0.09 -0.12 -0.55 8.34 8.09 3hs8A1 PHE 705 HA 0.10 0.13 0.26 -0.75 4.62 4.35 3hs8A1 PHE 705 HB2 0.06 0.22 0.08 -0.04 3.15 3.46 3hs8A1 PHE 705 HB3 0.10 -0.09 0.08 -0.04 3.06 3.10 3hs8A1 PHE 705 HD2 0.04 0.00 -0.39 -0.04 7.28 6.89 3hs8A1 PHE 705 HE2 0.05 0.04 -0.13 -0.04 7.38 7.30 3hs8A1 PHE 705 HZ 0.06 0.03 -0.12 -0.04 7.32 7.24 3hs8A1 ALA 706 H 0.18 0.11 -0.22 -0.55 8.40 7.93 3hs8A1 ALA 706 HA -0.39 0.08 0.30 -0.75 4.34 3.58 3hs8A1 ALA 706 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 3hs8A1 ARG 707 H 0.09 0.49 -0.62 -0.55 8.46 7.87 3hs8A1 ARG 707 HA -0.08 0.13 0.72 -0.75 4.34 4.35 3hs8A1 ARG 707 HB2 -0.14 0.06 0.09 -0.04 1.90 1.87 3hs8A1 ARG 707 HB3 -0.10 -0.04 0.12 -0.04 1.80 1.74 3hs8A1 ARG 707 HG2 0.03 -0.14 -0.14 -0.04 1.67 1.38 3hs8A1 ARG 707 HG3 0.09 0.05 0.08 -0.04 1.67 1.85 3hs8A1 ARG 707 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 3hs8A1 ARG 707 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.16 3hs8A1 PHE 708 H -0.00 0.27 -0.42 -0.55 8.34 7.64 3hs8A1 PHE 708 HA -0.06 0.19 0.98 -0.75 4.62 4.97 3hs8A1 PHE 708 HB2 -0.14 0.11 0.03 -0.04 3.15 3.11 3hs8A1 PHE 708 HB3 -0.05 0.09 0.15 -0.04 3.06 3.21 3hs8A1 PHE 708 HD2 0.01 0.15 -0.26 -0.04 7.28 7.13 3hs8A1 PHE 708 HE2 0.06 -0.02 -0.45 -0.04 7.38 6.93 3hs8A1 PHE 708 HZ 0.05 -0.11 -0.70 -0.04 7.32 6.52 3hs8A1 VAL 709 H -0.07 0.16 -0.16 -0.55 8.24 7.63 3hs8A1 VAL 709 HA -0.04 0.07 0.49 -0.75 4.13 3.89 3hs8A1 VAL 709 HB -0.04 0.01 0.03 -0.04 2.12 2.08 3hs8A1 VAL 709 HG13 0.19 0.01 -0.15 -0.04 0.97 0.98 3hs8A1 VAL 709 HG23 -0.09 0.00 -0.01 -0.04 0.95 0.82 3hs8A1 CYS 710 H -0.06 0.01 -0.27 -0.55 8.50 7.64 3hs8A1 CYS 710 HA 0.03 0.42 0.44 -0.75 4.58 4.72 3hs8A1 CYS 710 HB2 -0.08 -0.04 -0.05 -0.04 2.97 2.75 3hs8A1 CYS 710 HB3 -0.01 -0.04 0.06 -0.04 2.97 2.94 3hs8A1 LYS 711 H -0.04 0.22 -0.31 -0.55 8.42 7.74 3hs8A1 LYS 711 HA -0.02 0.14 0.52 -0.75 4.32 4.21 3hs8A1 LYS 711 HB2 -0.10 -0.11 0.17 -0.04 1.87 1.79 3hs8A1 LYS 711 HB3 -0.12 0.04 -0.07 -0.04 1.79 1.60 3hs8A1 LYS 711 HG2 -0.30 0.00 -0.01 -0.04 1.46 1.12 3hs8A1 LYS 711 HG3 -0.43 0.00 -0.22 -0.04 1.46 0.77 3hs8A1 LYS 711 HD2 -0.29 0.08 0.07 -0.04 1.69 1.51 3hs8A1 LYS 711 HD3 -0.28 -0.08 0.02 -0.04 1.68 1.30 3hs8A1 LYS 711 HE2 -0.91 0.48 0.04 -0.04 2.99 2.56 3hs8A1 LYS 711 HE3 -1.47 -0.05 -0.20 -0.04 2.99 1.23 3hs8A1 ASN 712 H 0.05 0.05 0.19 -0.55 8.53 8.28 3hs8A1 ASN 712 HA 0.27 0.32 0.82 -0.75 4.76 5.42 3hs8A1 ASN 712 HB2 0.12 -0.06 0.14 -0.04 2.88 3.04 3hs8A1 ASN 712 HB3 0.20 0.01 0.16 -0.04 2.79 3.12 3hs8A1 ASN 712 HD21 0.19 0.04 -0.00 -0.04 7.03 7.21 3hs8A1 ASN 712 HD22 0.15 0.00 0.08 -0.04 7.74 7.93 3hs8A1 ASN 713 H 0.07 0.13 0.13 -0.55 8.53 8.32 3hs8A1 ASN 713 HA 0.27 0.33 0.99 -0.75 4.76 5.60 3hs8A1 ASN 713 HB2 0.03 -0.04 0.08 -0.04 2.88 2.91 3hs8A1 ASN 713 HB3 0.06 0.04 0.20 -0.04 2.79 3.04 3hs8A1 ASN 713 HD21 0.05 0.08 0.04 -0.04 7.03 7.16 3hs8A1 ASN 713 HD22 0.02 -0.00 0.06 -0.04 7.74 7.78 3hs8A1 GLY 714 H 0.23 0.62 0.41 -0.55 8.43 9.14 3hs8A1 GLY 714 HA2 0.03 -0.02 0.29 -0.51 4.01 3.80 3hs8A1 GLY 714 HA3 0.01 0.19 0.66 -0.51 4.01 4.36 3hs8A1 VAL 715 H 0.08 0.15 0.12 -0.55 8.24 8.05 3hs8A1 VAL 715 HA 0.13 0.06 0.69 -0.75 4.13 4.25 3hs8A1 VAL 715 HB 0.07 0.01 0.08 -0.04 2.12 2.24 3hs8A1 VAL 715 HG13 0.08 -0.00 -0.31 -0.04 0.97 0.70 3hs8A1 VAL 715 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.92 3hs8A1 LEU 716 H 0.18 0.59 0.39 -0.55 8.37 8.98 3hs8A1 LEU 716 HA 0.28 0.11 0.61 -0.75 4.35 4.59 3hs8A1 LEU 716 HB2 -0.05 0.04 -0.05 -0.04 1.64 1.53 3hs8A1 LEU 716 HB3 0.12 0.06 0.07 -0.04 1.64 1.85 3hs8A1 LEU 716 HG 0.15 -0.09 -0.20 -0.04 1.64 1.45 3hs8A1 LEU 716 HD13 -0.05 0.04 -0.05 -0.04 0.93 0.83 3hs8A1 LEU 716 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 3hs8A1 PHE 717 H 0.25 0.42 0.25 -0.55 8.34 8.71 3hs8A1 PHE 717 HA 0.16 0.44 0.89 -0.75 4.62 5.35 3hs8A1 PHE 717 HB2 0.12 0.01 -0.14 -0.04 3.15 3.10 3hs8A1 PHE 717 HB3 0.12 -0.08 -0.00 -0.04 3.06 3.06 3hs8A1 PHE 717 HD2 0.17 -0.04 -0.14 -0.04 7.28 7.22 3hs8A1 PHE 717 HE2 -0.04 -0.04 -0.11 -0.04 7.38 7.15 3hs8A1 PHE 717 HZ -0.09 -0.02 -0.06 -0.04 7.32 7.10 3hs8A1 GLU 718 H -0.60 0.52 0.33 -0.55 8.60 8.30 3hs8A1 GLU 718 HA -0.07 0.28 0.75 -0.75 4.29 4.49 3hs8A1 GLU 718 HB2 -0.02 -0.04 -0.12 -0.04 2.09 1.88 3hs8A1 GLU 718 HB3 -0.09 -0.03 0.06 -0.04 1.99 1.89 3hs8A1 GLU 718 HG2 -0.02 0.15 -0.05 -0.04 2.34 2.39 3hs8A1 GLU 718 HG3 0.03 0.02 0.16 -0.04 2.34 2.51 3hs8A1 ASN 719 H -0.01 0.50 0.24 -0.55 8.53 8.70 3hs8A1 ASN 719 HA -0.04 0.24 0.57 -0.75 4.76 4.78 3hs8A1 ASN 719 HB2 0.10 -0.01 0.26 -0.04 2.88 3.19 3hs8A1 ASN 719 HB3 0.02 0.09 0.08 -0.04 2.79 2.94 3hs8A1 ASN 719 HD21 0.22 0.00 -0.02 -0.04 7.03 7.19 3hs8A1 ASN 719 HD22 0.28 0.10 0.01 -0.04 7.74 8.09 3hs8A1 GLN 720 H 0.07 0.17 0.15 -0.55 8.47 8.32 3hs8A1 GLN 720 HA 0.04 0.16 0.32 -0.75 4.36 4.13 3hs8A1 GLN 720 HB2 0.05 0.04 0.08 -0.04 2.15 2.28 3hs8A1 GLN 720 HB3 0.05 0.03 0.11 -0.04 2.02 2.18 3hs8A1 GLN 720 HG2 0.06 -0.13 0.06 -0.04 2.40 2.35 3hs8A1 GLN 720 HG3 0.07 0.01 -0.15 -0.04 2.39 2.28 3hs8A1 GLN 720 HE21 0.07 0.02 -0.00 -0.04 6.97 7.02 3hs8A1 GLN 720 HE22 0.09 -0.02 -0.03 -0.04 7.69 7.70 3hs8A1 LEU 721 H 0.09 -0.03 -0.19 -0.55 8.37 7.69 3hs8A1 LEU 721 HA 0.08 0.14 0.48 -0.75 4.35 4.30 3hs8A1 LEU 721 HB2 0.06 0.00 0.03 -0.04 1.64 1.69 3hs8A1 LEU 721 HB3 -0.03 0.01 -0.01 -0.04 1.64 1.56 3hs8A1 LEU 721 HG 0.02 -0.06 -0.02 -0.04 1.64 1.54 3hs8A1 LEU 721 HD13 -0.19 0.01 -0.05 -0.04 0.93 0.66 3hs8A1 LEU 721 HD23 -0.09 0.02 -0.11 -0.04 0.89 0.66 3hs8A1 LEU 722 H 0.16 0.01 -0.10 -0.55 8.37 7.89 3hs8A1 LEU 722 HA 0.23 0.41 1.00 -0.75 4.35 5.24 3hs8A1 LEU 722 HB2 0.19 -0.00 -0.24 -0.04 1.64 1.55 3hs8A1 LEU 722 HB3 0.30 -0.11 -0.04 -0.04 1.64 1.75 3hs8A1 LEU 722 HG 0.33 0.01 -0.54 -0.04 1.64 1.40 3hs8A1 LEU 722 HD13 0.23 0.06 -0.15 -0.04 0.93 1.04 3hs8A1 LEU 722 HD23 0.31 -0.01 -0.21 -0.04 0.89 0.94 3hs8A1 GLN 723 H 0.14 0.63 0.35 -0.55 8.47 9.05 3hs8A1 GLN 723 HA 0.14 0.22 1.11 -0.75 4.36 5.07 3hs8A1 GLN 723 HB2 0.06 0.03 0.05 -0.04 2.15 2.25 3hs8A1 GLN 723 HB3 0.07 -0.06 0.14 -0.04 2.02 2.14 3hs8A1 GLN 723 HG2 0.09 -0.02 -0.27 -0.04 2.40 2.16 3hs8A1 GLN 723 HG3 0.06 0.03 0.03 -0.04 2.39 2.47 3hs8A1 GLN 723 HE21 0.00 -0.00 -0.05 -0.04 6.97 6.88 3hs8A1 GLN 723 HE22 0.02 0.02 -0.04 -0.04 7.69 7.64 3hs8A1 ILE 724 H 0.24 0.87 0.30 -0.55 8.25 9.11 3hs8A1 ILE 724 HA 0.12 0.37 1.03 -0.75 4.18 4.95 3hs8A1 ILE 724 HB 0.28 -0.12 0.23 -0.04 1.89 2.24 3hs8A1 ILE 724 HG12 0.42 0.04 -0.11 -0.04 1.49 1.80 3hs8A1 ILE 724 HG13 0.40 -0.06 -0.30 -0.04 1.21 1.21 3hs8A1 ILE 724 HG23 0.03 0.00 -0.11 -0.04 0.93 0.82 3hs8A1 ILE 724 HD13 0.17 -0.01 -0.16 -0.04 0.88 0.84 3hs8A1 GLY 725 H 0.11 0.49 0.21 -0.55 8.43 8.70 3hs8A1 GLY 725 HA2 0.11 0.11 0.97 -0.51 4.01 4.68 3hs8A1 GLY 725 HA3 0.05 -0.00 0.36 -0.51 4.01 3.91 3hs8A1 LEU 726 H 0.13 0.43 0.34 -0.55 8.37 8.72 3hs8A1 LEU 726 HA 0.24 0.36 1.08 -0.75 4.35 5.28 3hs8A1 LEU 726 HB2 0.04 -0.07 -0.32 -0.04 1.64 1.25 3hs8A1 LEU 726 HB3 0.09 0.01 0.03 -0.04 1.64 1.74 3hs8A1 LEU 726 HG 0.07 0.09 -0.00 -0.04 1.64 1.75 3hs8A1 LEU 726 HD13 -0.09 -0.03 -0.11 -0.04 0.93 0.67 3hs8A1 LEU 726 HD23 -0.06 0.01 -0.21 -0.04 0.89 0.59 3hs8A1 LYS 727 H 0.36 0.57 0.42 -0.55 8.42 9.21 3hs8A1 LYS 727 HA 0.17 0.15 0.75 -0.75 4.32 4.64 3hs8A1 LYS 727 HB2 0.27 -0.06 0.10 -0.04 1.87 2.14 3hs8A1 LYS 727 HB3 0.11 0.03 0.09 -0.04 1.79 1.97 3hs8A1 LYS 727 HG2 -0.01 0.02 0.06 -0.04 1.46 1.49 3hs8A1 LYS 727 HG3 -0.01 -0.08 -0.30 -0.04 1.46 1.03 3hs8A1 LYS 727 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 3hs8A1 LYS 727 HD3 -0.07 0.02 -0.02 -0.04 1.68 1.56 3hs8A1 LYS 727 HE2 -0.21 0.01 -0.05 -0.04 2.99 2.69 3hs8A1 LYS 727 HE3 -0.65 -0.03 -0.10 -0.04 2.99 2.17 3hs8A1 SER 728 H 0.15 0.25 0.18 -0.55 8.46 8.51 3hs8A1 SER 728 HA 0.07 0.20 1.08 -0.75 4.49 5.09 3hs8A1 SER 728 HB2 -0.13 0.02 0.15 -0.04 3.95 3.95 3hs8A1 SER 728 HB3 0.08 -0.06 -0.06 -0.04 3.93 3.85 3hs8A1 GLU 729 H -0.33 0.63 0.45 -0.55 8.60 8.81 3hs8A1 GLU 729 HA 0.04 0.15 0.81 -0.75 4.29 4.53 3hs8A1 GLU 729 HB2 -0.01 0.03 0.04 -0.04 2.09 2.11 3hs8A1 GLU 729 HB3 0.04 0.02 -0.05 -0.04 1.99 1.96 3hs8A1 GLU 729 HG2 0.00 0.10 0.13 -0.04 2.34 2.53 3hs8A1 GLU 729 HG3 -0.08 -0.05 -0.02 -0.04 2.34 2.15 3hs8A1 PHE 730 H 0.12 0.30 0.28 -0.55 8.34 8.49 3hs8A1 PHE 730 HA 0.01 0.19 1.13 -0.75 4.62 5.19 3hs8A1 PHE 730 HB2 -0.08 -0.00 0.10 -0.04 3.15 3.13 3hs8A1 PHE 730 HB3 -0.11 0.18 0.06 -0.04 3.06 3.14 3hs8A1 PHE 730 HD2 -0.16 0.03 -0.23 -0.04 7.28 6.88 3hs8A1 PHE 730 HE2 -0.08 -0.02 -0.14 -0.04 7.38 7.10 3hs8A1 PHE 730 HZ -0.06 0.01 -0.08 -0.04 7.32 7.15 3hs8A1 ARG 731 H 0.17 0.77 0.25 -0.55 8.46 9.11 3hs8A1 ARG 731 HA 0.04 0.08 0.66 -0.75 4.34 4.37 3hs8A1 ARG 731 HB2 0.03 0.07 -0.14 -0.04 1.90 1.82 3hs8A1 ARG 731 HB3 0.03 -0.04 0.00 -0.04 1.80 1.75 3hs8A1 ARG 731 HG2 -0.02 -0.03 -0.19 -0.04 1.67 1.38 3hs8A1 ARG 731 HG3 -0.01 0.01 0.07 -0.04 1.67 1.71 3hs8A1 ARG 731 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 3hs8A1 ARG 731 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 3hs8A1 GLN 732 H -0.13 0.12 0.12 -0.55 8.47 8.04 3hs8A1 GLN 732 HA -0.87 0.04 0.35 -0.75 4.36 3.12 3hs8A1 GLN 732 HB2 -0.05 0.14 0.05 -0.04 2.15 2.25 3hs8A1 GLN 732 HB3 -0.09 -0.05 0.24 -0.04 2.02 2.08 3hs8A1 GLN 732 HG2 -0.49 0.02 0.07 -0.04 2.40 1.96 3hs8A1 GLN 732 HG3 -0.19 -0.04 -0.01 -0.04 2.39 2.10 3hs8A1 GLN 732 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 3hs8A1 GLN 732 HE22 -0.03 -0.00 -0.00 -0.04 7.69 7.62 3hs8A1 ASN 733 H 0.08 0.09 0.17 -0.55 8.53 8.32 3hs8A1 ASN 733 HA 0.25 0.26 0.58 -0.75 4.76 5.09 3hs8A1 ASN 733 HB2 -0.06 0.10 0.02 -0.04 2.88 2.90 3hs8A1 ASN 733 HB3 0.11 -0.07 -0.32 -0.04 2.79 2.48 3hs8A1 ASN 733 HD21 -0.00 -0.07 -0.07 -0.04 7.03 6.85 3hs8A1 ASN 733 HD22 -0.04 0.34 -0.03 -0.04 7.74 7.97 3hs8A1 LEU 734 H 0.23 0.53 -0.32 -0.55 8.37 8.27 3hs8A1 LEU 734 HA 0.21 0.27 1.15 -0.75 4.35 5.23 3hs8A1 LEU 734 HB2 0.08 0.01 0.08 -0.04 1.64 1.77 3hs8A1 LEU 734 HB3 0.06 0.04 0.14 -0.04 1.64 1.83 3hs8A1 LEU 734 HG 0.06 -0.11 -0.09 -0.04 1.64 1.45 3hs8A1 LEU 734 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 3hs8A1 LEU 734 HD23 0.03 0.05 -0.07 -0.04 0.89 0.86 3hs8A1 GLY 735 H 0.13 0.61 0.43 -0.55 8.43 9.05 3hs8A1 GLY 735 HA2 -0.29 0.19 0.93 -0.51 4.01 4.33 3hs8A1 GLY 735 HA3 -0.43 0.02 0.40 -0.51 4.01 3.49 3hs8A1 ARG 736 H -0.50 0.74 0.45 -0.55 8.46 8.60 3hs8A1 ARG 736 HA -0.25 0.29 0.89 -0.75 4.34 4.51 3hs8A1 ARG 736 HB2 -0.16 -0.01 -0.04 -0.04 1.90 1.65 3hs8A1 ARG 736 HB3 -0.15 -0.05 0.09 -0.04 1.80 1.65 3hs8A1 ARG 736 HG2 -0.80 -0.00 -0.12 -0.04 1.67 0.70 3hs8A1 ARG 736 HG3 -0.33 0.04 0.03 -0.04 1.67 1.37 3hs8A1 ARG 736 HD2 -0.00 -0.02 -0.08 -0.04 3.22 3.07 3hs8A1 ARG 736 HD3 -0.31 -0.03 -0.08 -0.04 3.22 2.76 3hs8A1 MET 737 H -0.33 0.56 0.34 -0.55 8.47 8.50 3hs8A1 MET 737 HA -0.08 0.28 1.18 -0.75 4.52 5.14 3hs8A1 MET 737 HB2 -0.08 0.02 -0.14 -0.04 2.15 1.91 3hs8A1 MET 737 HB3 -0.10 -0.07 0.11 -0.04 2.03 1.92 3hs8A1 MET 737 HG2 -0.03 -0.06 -0.24 -0.04 2.63 2.26 3hs8A1 MET 737 HG3 0.02 0.12 -0.03 -0.04 2.56 2.63 3hs8A1 MET 737 HE3 0.15 0.03 -0.21 -0.04 2.10 2.03 3hs8A1 PHE 738 H 0.23 0.87 0.43 -0.55 8.34 9.31 3hs8A1 PHE 738 HA -0.15 0.21 1.03 -0.75 4.62 4.95 3hs8A1 PHE 738 HB2 0.20 -0.06 0.21 -0.04 3.15 3.46 3hs8A1 PHE 738 HB3 -0.32 -0.01 -0.01 -0.04 3.06 2.68 3hs8A1 PHE 738 HD2 -0.07 0.06 -0.11 -0.04 7.28 7.12 3hs8A1 PHE 738 HE2 -0.04 0.00 -0.11 -0.04 7.38 7.19 3hs8A1 PHE 738 HZ -0.02 -0.00 -0.09 -0.04 7.32 7.17 3hs8A1 ILE 739 H -0.20 0.73 0.41 -0.55 8.25 8.64 3hs8A1 ILE 739 HA -0.03 0.29 1.00 -0.75 4.18 4.70 3hs8A1 ILE 739 HB -0.28 -0.07 0.10 -0.04 1.89 1.60 3hs8A1 ILE 739 HG12 -0.06 0.03 -0.13 -0.04 1.49 1.28 3hs8A1 ILE 739 HG13 -0.08 -0.03 -0.31 -0.04 1.21 0.74 3hs8A1 ILE 739 HG23 -0.53 -0.00 -0.17 -0.04 0.93 0.19 3hs8A1 ILE 739 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.67 3hs8A1 PHE 740 H 0.06 0.70 0.26 -0.55 8.34 8.81 3hs8A1 PHE 740 HA -0.12 0.29 0.91 -0.75 4.62 4.95 3hs8A1 PHE 740 HB2 -0.04 -0.13 0.11 -0.04 3.15 3.04 3hs8A1 PHE 740 HB3 -0.04 0.01 -0.08 -0.04 3.06 2.91 3hs8A1 PHE 740 HD2 -0.01 0.08 -0.30 -0.04 7.28 7.00 3hs8A1 PHE 740 HE2 0.01 0.00 -0.13 -0.04 7.38 7.22 3hs8A1 PHE 740 HZ -0.14 0.00 -0.11 -0.04 7.32 7.03 3hs8A1 TYR 741 H -0.01 0.76 0.32 -0.55 8.29 8.81 3hs8A1 TYR 741 HA 0.07 0.20 0.93 -0.75 4.56 5.00 3hs8A1 TYR 741 HB2 -0.18 -0.07 0.19 -0.04 3.06 2.96 3hs8A1 TYR 741 HB3 -0.26 -0.00 -0.03 -0.04 2.98 2.65 3hs8A1 TYR 741 HD2 0.09 0.01 -0.15 -0.04 7.15 7.06 3hs8A1 TYR 741 HE2 0.11 -0.01 -0.17 -0.04 6.85 6.75 3hs8A1 GLY 742 H 0.14 0.97 0.42 -0.55 8.43 9.41 3hs8A1 GLY 742 HA2 0.01 0.20 0.89 -0.51 4.01 4.60 3hs8A1 GLY 742 HA3 0.05 -0.03 0.31 -0.51 4.01 3.83 3hs8A1 ASN 743 H -0.12 0.85 0.27 -0.55 8.53 8.98 3hs8A1 ASN 743 HA -0.19 0.10 0.80 -0.75 4.76 4.72 3hs8A1 ASN 743 HB2 -0.64 0.03 0.06 -0.04 2.88 2.29 3hs8A1 ASN 743 HB3 -0.32 -0.05 0.30 -0.04 2.79 2.68 3hs8A1 ASN 743 HD21 -0.97 0.33 0.05 -0.04 7.03 6.40 3hs8A1 ASN 743 HD22 -1.08 0.12 -0.12 -0.04 7.74 6.61 3hs8A1 LYS 744 H 0.06 0.75 0.35 -0.55 8.42 9.03 3hs8A1 LYS 744 HA -0.00 0.11 0.60 -0.75 4.32 4.26 3hs8A1 LYS 744 HB2 0.06 0.15 -0.07 -0.04 1.87 1.97 3hs8A1 LYS 744 HB3 0.03 -0.04 0.10 -0.04 1.79 1.84 3hs8A1 LYS 744 HG2 0.03 -0.03 -0.13 -0.04 1.46 1.29 3hs8A1 LYS 744 HG3 0.06 -0.03 -0.21 -0.04 1.46 1.24 3hs8A1 LYS 744 HD2 0.05 -0.08 -0.30 -0.04 1.69 1.32 3hs8A1 LYS 744 HD3 0.07 -0.04 -0.61 -0.04 1.68 1.07 3hs8A1 LYS 744 HE2 0.04 0.06 -0.06 -0.04 2.99 2.98 3hs8A1 LYS 744 HE3 0.02 -0.07 -0.08 -0.04 2.99 2.82 3hs8A1 THR 745 H -0.06 -0.01 -0.24 -0.55 8.28 7.42 3hs8A1 THR 745 HA 0.06 0.26 0.76 -0.75 4.39 4.71 3hs8A1 THR 745 HB 0.22 -0.16 0.19 -0.04 4.32 4.53 3hs8A1 THR 745 HG23 0.05 0.04 0.01 -0.04 1.22 1.28 3hs8A1 SER 746 H 0.12 0.13 0.14 -0.55 8.46 8.30 3hs8A1 SER 746 HA 0.01 0.24 0.76 -0.75 4.49 4.74 3hs8A1 SER 746 HB2 0.04 0.03 0.03 -0.04 3.95 4.01 3hs8A1 SER 746 HB3 0.06 -0.01 0.04 -0.04 3.93 3.97 3hs8A1 THR 747 H 0.16 0.11 -0.08 -0.55 8.28 7.92 3hs8A1 THR 747 HA 0.07 0.17 0.90 -0.75 4.39 4.78 3hs8A1 THR 747 HB 0.53 -0.01 0.01 -0.04 4.32 4.80 3hs8A1 THR 747 HG23 0.05 0.06 -0.02 -0.04 1.22 1.28 3hs8A1 GLN 748 H 0.06 0.09 0.15 -0.55 8.47 8.22 3hs8A1 GLN 748 HA -0.13 0.22 0.55 -0.75 4.36 4.24 3hs8A1 GLN 748 HB2 -0.02 0.11 -0.20 -0.04 2.15 2.00 3hs8A1 GLN 748 HB3 -0.02 -0.13 0.11 -0.04 2.02 1.94 3hs8A1 GLN 748 HG2 0.06 -0.09 0.06 -0.04 2.40 2.40 3hs8A1 GLN 748 HG3 0.07 0.05 -0.22 -0.04 2.39 2.25 3hs8A1 GLN 748 HE21 0.02 0.02 -0.02 -0.04 6.97 6.95 3hs8A1 GLN 748 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.63 3hs8A1 PHE 749 H -0.25 0.54 0.31 -0.55 8.34 8.39 3hs8A1 PHE 749 HA 0.25 0.23 0.95 -0.75 4.62 5.29 3hs8A1 PHE 749 HB2 -0.25 -0.08 0.06 -0.04 3.15 2.84 3hs8A1 PHE 749 HB3 -0.00 0.06 0.05 -0.04 3.06 3.12 3hs8A1 PHE 749 HD2 -0.32 0.02 -0.13 -0.04 7.28 6.82 3hs8A1 PHE 749 HE2 -0.39 -0.01 -0.10 -0.04 7.38 6.83 3hs8A1 PHE 749 HZ -0.15 0.13 -0.06 -0.04 7.32 7.20 3hs8A1 LEU 750 H 0.38 0.66 0.30 -0.55 8.37 9.17 3hs8A1 LEU 750 HA 0.16 0.17 0.92 -0.75 4.35 4.84 3hs8A1 LEU 750 HB2 0.15 0.01 -0.24 -0.04 1.64 1.53 3hs8A1 LEU 750 HB3 0.16 -0.06 -0.05 -0.04 1.64 1.65 3hs8A1 LEU 750 HG 0.09 0.00 0.01 -0.04 1.64 1.70 3hs8A1 LEU 750 HD13 0.07 -0.00 -0.07 -0.04 0.93 0.89 3hs8A1 LEU 750 HD23 0.09 -0.00 -0.09 -0.04 0.89 0.85 3hs8A1 ASN 751 H 0.12 0.09 0.11 -0.55 8.53 8.30 3hs8A1 ASN 751 HA 0.09 0.02 0.33 -0.75 4.76 4.45 3hs8A1 ASN 751 HB2 0.11 -0.09 -0.05 -0.04 2.88 2.81 3hs8A1 ASN 751 HB3 0.09 0.05 0.29 -0.04 2.79 3.18 3hs8A1 ASN 751 HD21 0.04 -0.01 0.02 -0.04 7.03 7.04 3hs8A1 ASN 751 HD22 0.05 0.08 0.02 -0.04 7.74 7.84 3hs8A1 PHE 752 H 0.23 0.72 -0.08 -0.55 8.34 8.67 3hs8A1 PHE 752 HA 0.06 0.20 0.62 -0.75 4.62 4.75 3hs8A1 PHE 752 HB2 -0.02 -0.09 -0.16 -0.04 3.15 2.83 3hs8A1 PHE 752 HB3 -0.08 0.12 -0.03 -0.04 3.06 3.03 3hs8A1 PHE 752 HD2 -0.51 0.02 -0.20 -0.04 7.28 6.55 3hs8A1 PHE 752 HE2 -1.32 -0.03 -0.19 -0.04 7.38 5.80 3hs8A1 PHE 752 HZ -0.46 -0.03 -0.18 -0.04 7.32 6.62 3hs8A1 THR 753 H -0.29 0.56 0.30 -0.55 8.28 8.30 3hs8A1 THR 753 HA -0.08 0.25 1.04 -0.75 4.39 4.85 3hs8A1 THR 753 HB -0.07 -0.03 0.17 -0.04 4.32 4.35 3hs8A1 THR 753 HG23 -0.04 -0.01 -0.12 -0.04 1.22 1.01 3hs8A1 PRO 754 HA -0.20 0.30 0.72 -0.51 4.44 4.75 3hs8A1 PRO 754 HB2 0.02 -0.00 -0.06 -0.04 2.28 2.20 3hs8A1 PRO 754 HB3 -0.02 -0.01 -0.05 -0.04 2.02 1.90 3hs8A1 PRO 754 HG2 0.01 0.02 -0.03 -0.04 2.03 1.99 3hs8A1 PRO 754 HG3 -0.29 -0.01 -0.09 -0.04 2.03 1.60 3hs8A1 PRO 754 HD2 -0.04 0.07 0.15 -0.04 3.68 3.82 3hs8A1 PRO 754 HD3 -0.07 0.35 -0.14 -0.04 3.65 3.74 3hs8A1 THR 755 H -0.08 0.74 0.42 -0.55 8.28 8.81 3hs8A1 THR 755 HA -0.04 0.12 0.84 -0.75 4.39 4.56 3hs8A1 THR 755 HB -0.06 -0.09 0.12 -0.04 4.32 4.26 3hs8A1 THR 755 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.08 3hs8A1 LEU 756 H -0.03 0.17 0.11 -0.55 8.37 8.08 3hs8A1 LEU 756 HA -0.03 0.26 0.96 -0.75 4.35 4.79 3hs8A1 LEU 756 HB2 -0.03 -0.01 0.03 -0.04 1.64 1.60 3hs8A1 LEU 756 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.55 3hs8A1 LEU 756 HG -0.01 -0.00 -0.05 -0.04 1.64 1.53 3hs8A1 LEU 756 HD13 -0.02 0.01 -0.15 -0.04 0.93 0.73 3hs8A1 LEU 756 HD23 0.00 -0.00 -0.22 -0.04 0.89 0.63 3hs8A1 ILE 757 H -0.04 0.88 0.38 -0.55 8.25 8.93 3hs8A1 ILE 757 HA -0.03 0.16 0.88 -0.75 4.18 4.44 3hs8A1 ILE 757 HB -0.04 -0.05 0.12 -0.04 1.89 1.87 3hs8A1 ILE 757 HG12 -0.03 0.01 -0.09 -0.04 1.49 1.33 3hs8A1 ILE 757 HG13 -0.04 0.02 -0.60 -0.04 1.21 0.54 3hs8A1 ILE 757 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 3hs8A1 ILE 757 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.67 3hs8A1 CYS 758 H -0.03 0.28 0.07 -0.55 8.50 8.27 3hs8A1 CYS 758 HA -0.03 0.10 0.86 -0.75 4.58 4.75 3hs8A1 CYS 758 HB2 -0.04 0.02 0.09 -0.04 2.97 3.00 3hs8A1 CYS 758 HB3 -0.04 0.00 -0.12 -0.04 2.97 2.77 3hs8A1 ALA 759 H -0.02 0.16 0.01 -0.55 8.40 8.01 3hs8A1 ALA 759 HA -0.02 0.11 0.34 -0.75 4.34 4.02 3hs8A1 ALA 759 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 3hs8A1 ASP 760 H -0.01 0.13 0.13 -0.55 8.40 8.11 3hs8A1 ASP 760 HA -0.01 0.12 0.30 -0.75 4.63 4.29 3hs8A1 ASP 760 HB2 -0.00 0.00 0.19 -0.04 2.71 2.86 3hs8A1 ASP 760 HB3 0.00 -0.09 0.18 -0.04 2.70 2.75 3hs8A1 ASP 761 H 0.01 0.08 0.04 -0.55 8.40 7.98 3hs8A1 ASP 761 HA 0.00 0.09 0.34 -0.75 4.63 4.31 3hs8A1 ASP 761 HB2 0.03 -0.05 0.05 -0.04 2.71 2.70 3hs8A1 ASP 761 HB3 0.03 0.05 0.03 -0.04 2.70 2.77 3hs8A1 LEU 762 H 0.01 0.28 -0.42 -0.55 8.37 7.69 3hs8A1 LEU 762 HA 0.02 -0.01 0.10 -0.75 4.35 3.71 3hs8A1 LEU 762 HB2 0.02 -0.16 -0.04 -0.04 1.64 1.42 3hs8A1 LEU 762 HB3 -0.02 0.15 -0.10 -0.04 1.64 1.63 3hs8A1 LEU 762 HG -0.10 0.08 -0.19 -0.04 1.64 1.39 3hs8A1 LEU 762 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 3hs8A1 LEU 762 HD23 -0.01 -0.05 -0.34 -0.04 0.89 0.45 3hs8A1 GLN 763 H -0.02 0.37 -0.28 -0.55 8.47 8.00 3hs8A1 GLN 763 HA -0.05 0.17 0.37 -0.75 4.36 4.10 3hs8A1 GLN 763 HB2 -0.03 0.07 0.06 -0.04 2.15 2.22 3hs8A1 GLN 763 HB3 -0.02 0.01 0.01 -0.04 2.02 1.97 3hs8A1 GLN 763 HG2 -0.03 -0.00 0.04 -0.04 2.40 2.36 3hs8A1 GLN 763 HG3 -0.03 -0.00 0.10 -0.04 2.39 2.40 3hs8A1 GLN 763 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.90 3hs8A1 GLN 763 HE22 -0.03 0.01 0.04 -0.04 7.69 7.67 3hs8A1 THR 764 H -0.02 0.36 -0.16 -0.55 8.28 7.91 3hs8A1 THR 764 HA -0.02 0.11 0.61 -0.75 4.39 4.34 3hs8A1 THR 764 HB -0.01 -0.04 0.10 -0.04 4.32 4.33 3hs8A1 THR 764 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.16 3hs8A1 ASN 765 H -0.04 0.32 -0.32 -0.55 8.53 7.94 3hs8A1 ASN 765 HA -0.02 0.07 0.73 -0.75 4.76 4.79 3hs8A1 ASN 765 HB2 0.03 0.01 -0.01 -0.04 2.88 2.86 3hs8A1 ASN 765 HB3 0.11 0.16 -0.13 -0.04 2.79 2.89 3hs8A1 ASN 765 HD21 0.04 -0.09 -0.07 -0.04 7.03 6.87 3hs8A1 ASN 765 HD22 0.08 -0.14 -0.13 -0.04 7.74 7.51 3hs8A1 LEU 766 H -0.11 0.35 -0.09 -0.55 8.37 7.98 3hs8A1 LEU 766 HA -0.22 0.17 1.00 -0.75 4.35 4.55 3hs8A1 LEU 766 HB2 -0.70 0.00 -0.28 -0.04 1.64 0.62 3hs8A1 LEU 766 HB3 -0.32 0.03 0.03 -0.04 1.64 1.34 3hs8A1 LEU 766 HG -0.20 -0.02 -0.31 -0.04 1.64 1.06 3hs8A1 LEU 766 HD13 -0.41 0.03 -0.17 -0.04 0.93 0.34 3hs8A1 LEU 766 HD23 -0.57 -0.02 -0.14 -0.04 0.89 0.13 3hs8A1 ASN 767 H -0.11 0.80 0.34 -0.55 8.53 9.02 3hs8A1 ASN 767 HA -0.06 0.15 0.93 -0.75 4.76 5.03 3hs8A1 ASN 767 HB2 -0.05 0.03 -0.02 -0.04 2.88 2.80 3hs8A1 ASN 767 HB3 -0.05 0.01 0.15 -0.04 2.79 2.86 3hs8A1 ASN 767 HD21 -0.03 -0.02 -0.13 -0.04 7.03 6.81 3hs8A1 ASN 767 HD22 -0.03 -0.02 -0.08 -0.04 7.74 7.57 3hs8A1 LEU 768 H -0.04 0.21 0.20 -0.55 8.37 8.19 3hs8A1 LEU 768 HA -0.03 0.39 1.08 -0.75 4.35 5.04 3hs8A1 LEU 768 HB2 -0.04 -0.04 0.05 -0.04 1.64 1.58 3hs8A1 LEU 768 HB3 -0.03 0.01 -0.08 -0.04 1.64 1.49 3hs8A1 LEU 768 HG -0.06 0.02 -0.28 -0.04 1.64 1.29 3hs8A1 LEU 768 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.69 3hs8A1 LEU 768 HD23 -0.01 0.03 -0.27 -0.04 0.89 0.60 3hs8A1 GLN 769 H -0.04 0.74 0.38 -0.55 8.47 9.00 3hs8A1 GLN 769 HA -0.03 0.15 0.98 -0.75 4.36 4.71 3hs8A1 GLN 769 HB2 -0.03 0.00 -0.11 -0.04 2.15 1.98 3hs8A1 GLN 769 HB3 -0.04 -0.03 0.11 -0.04 2.02 2.02 3hs8A1 GLN 769 HG2 -0.03 0.03 0.10 -0.04 2.40 2.46 3hs8A1 GLN 769 HG3 -0.02 -0.02 -0.00 -0.04 2.39 2.30 3hs8A1 GLN 769 HE21 -0.03 -0.05 -0.13 -0.04 6.97 6.73 3hs8A1 GLN 769 HE22 -0.02 0.09 -0.09 -0.04 7.69 7.63 3hs8A1 THR 770 H -0.03 0.28 0.25 -0.55 8.28 8.24 3hs8A1 THR 770 HA -0.05 0.22 0.89 -0.75 4.39 4.69 3hs8A1 THR 770 HB -0.04 -0.07 -0.19 -0.04 4.32 3.99 3hs8A1 THR 770 HG23 -0.01 0.00 -0.15 -0.04 1.22 1.02 3hs8A1 LYS 771 H -0.02 0.18 0.24 -0.55 8.42 8.26 3hs8A1 LYS 771 HA -0.01 0.16 0.89 -0.75 4.32 4.61 3hs8A1 LYS 771 HB2 -0.02 -0.08 0.16 -0.04 1.87 1.89 3hs8A1 LYS 771 HB3 -0.00 0.18 0.08 -0.04 1.79 2.01 3hs8A1 LYS 771 HG2 -0.01 0.02 0.11 -0.04 1.46 1.54 3hs8A1 LYS 771 HG3 -0.01 0.02 0.06 -0.04 1.46 1.48 3hs8A1 LYS 771 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 3hs8A1 LYS 771 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.66 3hs8A1 LYS 771 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 3hs8A1 LYS 771 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 3hs8A1 PRO 772 HA 0.01 0.11 0.66 -0.51 4.44 4.70 3hs8A1 PRO 772 HB2 0.01 0.10 0.01 -0.04 2.28 2.36 3hs8A1 PRO 772 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 3hs8A1 PRO 772 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 3hs8A1 PRO 772 HG3 0.00 0.01 0.09 -0.04 2.03 2.10 3hs8A1 PRO 772 HD2 -0.00 0.04 0.26 -0.04 3.68 3.94 3hs8A1 PRO 772 HD3 -0.00 0.13 0.20 -0.04 3.65 3.94 3hs8A1 VAL 773 H 0.03 0.16 0.16 -0.55 8.24 8.04 3hs8A1 VAL 773 HA 0.03 0.21 1.05 -0.75 4.13 4.67 3hs8A1 VAL 773 HB 0.07 -0.09 0.13 -0.04 2.12 2.19 3hs8A1 VAL 773 HG13 0.10 0.01 -0.07 -0.04 0.97 0.97 3hs8A1 VAL 773 HG23 0.09 0.08 -0.08 -0.04 0.95 0.99 3hs8A1 ASP 774 H 0.02 0.08 0.13 -0.55 8.40 8.08 3hs8A1 ASP 774 HA 0.02 0.03 0.52 -0.75 4.63 4.43 3hs8A1 ASP 774 HB2 -0.02 -0.05 0.07 -0.04 2.71 2.67 3hs8A1 ASP 774 HB3 -0.02 0.23 -0.03 -0.04 2.70 2.84 3hs8A1 PRO 775 HA 0.10 0.33 0.70 -0.51 4.44 5.06 3hs8A1 PRO 775 HB2 0.05 -0.07 0.04 -0.04 2.28 2.26 3hs8A1 PRO 775 HB3 0.05 0.02 0.13 -0.04 2.02 2.19 3hs8A1 PRO 775 HG2 0.03 -0.01 0.11 -0.04 2.03 2.12 3hs8A1 PRO 775 HG3 0.03 0.12 0.11 -0.04 2.03 2.25 3hs8A1 PRO 775 HD2 0.02 -0.00 0.29 -0.04 3.68 3.95 3hs8A1 PRO 775 HD3 0.02 0.18 0.25 -0.04 3.65 4.06 3hs8A1 THR 776 H 0.03 0.17 -0.02 -0.55 8.28 7.90 3hs8A1 THR 776 HA 0.06 0.31 0.86 -0.75 4.39 4.87 3hs8A1 THR 776 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 3hs8A1 THR 776 HG23 0.01 0.00 -0.15 -0.04 1.22 1.04 3hs8A1 VAL 777 H -0.02 0.69 0.18 -0.55 8.24 8.53 3hs8A1 VAL 777 HA -0.14 0.12 0.81 -0.75 4.13 4.17 3hs8A1 VAL 777 HB -0.36 -0.11 0.13 -0.04 2.12 1.74 3hs8A1 VAL 777 HG13 -0.33 0.03 -0.15 -0.04 0.97 0.47 3hs8A1 VAL 777 HG23 -0.46 0.01 -0.25 -0.04 0.95 0.22 3hs8A1 ASP 778 H -0.10 0.15 0.02 -0.55 8.40 7.92 3hs8A1 ASP 778 HA -0.08 -0.04 0.41 -0.75 4.63 4.17 3hs8A1 ASP 778 HB2 -0.07 -0.00 0.03 -0.04 2.71 2.63 3hs8A1 ASP 778 HB3 -0.06 0.11 -0.00 -0.04 2.70 2.71 3hs8A1 GLY 779 H -0.08 0.03 -0.07 -0.55 8.43 7.76 3hs8A1 GLY 779 HA2 -0.22 0.06 0.19 -0.51 4.01 3.53 3hs8A1 GLY 779 HA3 -0.07 -0.03 -0.08 -0.51 4.01 3.31 3hs8A1 GLY 780 H -0.15 0.17 0.18 -0.55 8.43 8.08 3hs8A1 GLY 780 HA2 -0.06 0.17 0.43 -0.51 4.01 4.03 3hs8A1 GLY 780 HA3 -0.05 -0.01 0.47 -0.51 4.01 3.91 3hs8A1 ALA 781 H -0.14 0.43 -0.42 -0.55 8.40 7.72 3hs8A1 ALA 781 HA -0.05 0.12 0.76 -0.75 4.34 4.42 3hs8A1 ALA 781 HB3 -0.09 0.01 -0.00 -0.04 1.41 1.29 3hs8A1 GLN 782 H -0.02 0.22 0.19 -0.55 8.47 8.31 3hs8A1 GLN 782 HA -0.00 0.40 1.03 -0.75 4.36 5.03 3hs8A1 GLN 782 HB2 0.02 0.02 -0.11 -0.04 2.15 2.04 3hs8A1 GLN 782 HB3 0.06 -0.03 0.05 -0.04 2.02 2.06 3hs8A1 GLN 782 HG2 0.19 0.02 -0.27 -0.04 2.40 2.29 3hs8A1 GLN 782 HG3 0.10 0.00 -0.37 -0.04 2.39 2.09 3hs8A1 GLN 782 HE21 -0.05 -0.01 -0.10 -0.04 6.97 6.77 3hs8A1 GLN 782 HE22 0.06 0.00 -0.17 -0.04 7.69 7.54 3hs8A1 VAL 783 H 0.04 0.59 0.32 -0.55 8.24 8.64 3hs8A1 VAL 783 HA 0.00 0.11 0.85 -0.75 4.13 4.34 3hs8A1 VAL 783 HB -0.04 0.04 0.10 -0.04 2.12 2.18 3hs8A1 VAL 783 HG13 0.04 0.00 -0.06 -0.04 0.97 0.92 3hs8A1 VAL 783 HG23 -0.07 -0.00 -0.09 -0.04 0.95 0.75 3hs8A1 GLN 784 H -0.02 0.16 0.23 -0.55 8.47 8.29 3hs8A1 GLN 784 HA -0.31 0.37 1.06 -0.75 4.36 4.73 3hs8A1 GLN 784 HB2 -0.08 -0.05 0.13 -0.04 2.15 2.11 3hs8A1 GLN 784 HB3 -0.15 0.01 -0.10 -0.04 2.02 1.73 3hs8A1 GLN 784 HG2 -1.12 0.07 -0.11 -0.04 2.40 1.19 3hs8A1 GLN 784 HG3 -0.15 -0.03 -0.14 -0.04 2.39 2.03 3hs8A1 GLN 784 HE21 0.07 -0.01 -0.08 -0.04 6.97 6.90 3hs8A1 GLN 784 HE22 -0.09 0.04 -0.11 -0.04 7.69 7.49 3hs8A1 GLN 785 H -0.21 0.65 0.40 -0.55 8.47 8.76 3hs8A1 GLN 785 HA -0.00 0.15 0.84 -0.75 4.36 4.60 3hs8A1 GLN 785 HB2 0.27 0.01 -0.05 -0.04 2.15 2.34 3hs8A1 GLN 785 HB3 0.04 -0.05 0.08 -0.04 2.02 2.06 3hs8A1 GLN 785 HG2 -0.00 -0.02 -0.36 -0.04 2.40 1.98 3hs8A1 GLN 785 HG3 0.03 0.05 0.02 -0.04 2.39 2.46 3hs8A1 GLN 785 HE21 0.04 -0.00 -0.14 -0.04 6.97 6.84 3hs8A1 GLN 785 HE22 0.02 0.01 -0.10 -0.04 7.69 7.58 3hs8A1 VAL 786 H -0.08 0.18 0.18 -0.55 8.24 7.98 3hs8A1 VAL 786 HA -0.34 0.34 1.19 -0.75 4.13 4.57 3hs8A1 VAL 786 HB -0.16 -0.04 0.12 -0.04 2.12 2.00 3hs8A1 VAL 786 HG13 -0.57 0.01 -0.13 -0.04 0.97 0.24 3hs8A1 VAL 786 HG23 -0.07 -0.01 -0.12 -0.04 0.95 0.71 3hs8A1 VAL 787 H -0.26 0.73 0.37 -0.55 8.24 8.54 3hs8A1 VAL 787 HA -0.09 0.26 0.97 -0.75 4.13 4.51 3hs8A1 VAL 787 HB -0.10 -0.05 0.11 -0.04 2.12 2.04 3hs8A1 VAL 787 HG13 -0.04 0.00 -0.22 -0.04 0.97 0.67 3hs8A1 VAL 787 HG23 -0.05 0.01 -0.18 -0.04 0.95 0.69 3hs8A1 ASN 788 H -0.08 0.85 0.39 -0.55 8.53 9.14 3hs8A1 ASN 788 HA -0.11 0.22 1.07 -0.75 4.76 5.18 3hs8A1 ASN 788 HB2 -0.05 -0.05 0.20 -0.04 2.88 2.94 3hs8A1 ASN 788 HB3 -0.05 0.03 0.08 -0.04 2.79 2.82 3hs8A1 ASN 788 HD21 -0.08 -0.04 -0.08 -0.04 7.03 6.78 3hs8A1 ASN 788 HD22 -0.07 0.07 -0.03 -0.04 7.74 7.67 3hs8A1 ILE 789 H -0.03 0.70 0.40 -0.55 8.25 8.78 3hs8A1 ILE 789 HA 0.02 0.30 1.02 -0.75 4.18 4.76 3hs8A1 ILE 789 HB 0.17 -0.09 0.04 -0.04 1.89 1.97 3hs8A1 ILE 789 HG12 0.05 -0.01 -0.28 -0.04 1.49 1.20 3hs8A1 ILE 789 HG13 -0.03 -0.02 -0.51 -0.04 1.21 0.62 3hs8A1 ILE 789 HG23 0.32 -0.00 -0.26 -0.04 0.93 0.95 3hs8A1 ILE 789 HD13 0.07 -0.01 -0.24 -0.04 0.88 0.65 3hs8A1 GLU 790 H -0.01 0.59 0.32 -0.55 8.60 8.95 3hs8A1 GLU 790 HA 0.01 0.30 1.00 -0.75 4.29 4.85 3hs8A1 GLU 790 HB2 -0.01 -0.00 -0.09 -0.04 2.09 1.95 3hs8A1 GLU 790 HB3 -0.04 -0.05 0.12 -0.04 1.99 1.98 3hs8A1 GLU 790 HG2 -0.07 -0.02 -0.49 -0.04 2.34 1.72 3hs8A1 GLU 790 HG3 -0.03 0.07 -0.06 -0.04 2.34 2.27 3hs8A1 CYS 791 H -0.34 0.82 0.27 -0.55 8.50 8.70 3hs8A1 CYS 791 HA -0.36 0.10 0.89 -0.75 4.58 4.45 3hs8A1 CYS 791 HB2 -1.96 -0.03 0.06 -0.04 2.97 1.00 3hs8A1 CYS 791 HB3 -0.84 0.09 0.26 -0.04 2.97 2.43 3hs8A1 ILE 792 H -0.13 0.64 0.32 -0.55 8.25 8.53 3hs8A1 ILE 792 HA -0.05 -0.01 0.86 -0.75 4.18 4.22 3hs8A1 ILE 792 HB -0.05 0.07 -0.04 -0.04 1.89 1.82 3hs8A1 ILE 792 HG12 -0.04 -0.06 -0.02 -0.04 1.49 1.33 3hs8A1 ILE 792 HG13 -0.07 -0.01 -0.28 -0.04 1.21 0.81 3hs8A1 ILE 792 HG23 -0.02 -0.03 -0.01 -0.04 0.93 0.83 3hs8A1 ILE 792 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.64 3hs8A1 SER 793 H -0.01 0.63 0.36 -0.55 8.46 8.90 3hs8A1 SER 793 HA 0.01 0.01 0.47 -0.75 4.49 4.22 3hs8A1 SER 793 HB2 0.00 0.06 -0.23 -0.04 3.95 3.74 3hs8A1 SER 793 HB3 0.03 0.06 -0.01 -0.04 3.93 3.97 3hs8A1 ASP 794 H 0.02 0.03 0.08 -0.55 8.40 7.99 3hs8A1 ASP 794 HA 0.05 0.14 0.42 -0.75 4.63 4.49 3hs8A1 ASP 794 HB2 -0.09 0.03 0.01 -0.04 2.71 2.61 3hs8A1 ASP 794 HB3 -0.03 0.02 0.04 -0.04 2.70 2.68 3hs8A1 PHE 795 H -0.38 0.30 0.19 -0.55 8.34 7.90 3hs8A1 PHE 795 HA 0.00 0.03 0.64 -0.75 4.62 4.53 3hs8A1 PHE 795 HB2 0.02 -0.09 -0.03 -0.04 3.15 3.00 3hs8A1 PHE 795 HB3 -0.00 0.13 -0.28 -0.04 3.06 2.86 3hs8A1 PHE 795 HD2 0.01 0.24 -0.20 -0.04 7.28 7.30 3hs8A1 PHE 795 HE2 0.09 0.17 -0.23 -0.04 7.38 7.37 3hs8A1 PHE 795 HZ 0.37 0.08 -0.57 -0.04 7.32 7.16 3hs8A1 THR 796 H 0.13 -0.01 0.13 -0.55 8.28 7.99 3hs8A1 THR 796 HA -0.06 0.21 0.96 -0.75 4.39 4.75 3hs8A1 THR 796 HB 0.04 -0.08 0.09 -0.04 4.32 4.33 3hs8A1 THR 796 HG23 0.03 0.01 -0.13 -0.04 1.22 1.09 3hs8A1 GLU 797 H 0.15 -0.11 0.11 -0.55 8.60 8.20 3hs8A1 GLU 797 HA 0.09 0.11 0.40 -0.75 4.29 4.13 3hs8A1 GLU 797 HB2 0.08 -0.06 0.01 -0.04 2.09 2.08 3hs8A1 GLU 797 HB3 0.04 0.09 0.06 -0.04 1.99 2.13 3hs8A1 GLU 797 HG2 0.05 -0.08 0.05 -0.04 2.34 2.32 3hs8A1 GLU 797 HG3 0.03 -0.06 0.00 -0.04 2.34 2.27 3hs8A1 ALA 798 H 0.02 0.09 0.19 -0.55 8.40 8.15 3hs8A1 ALA 798 HA 0.15 0.34 0.91 -0.75 4.34 4.99 3hs8A1 ALA 798 HB3 -0.05 0.05 0.07 -0.04 1.41 1.44 3hs8A1 PRO 799 HA -0.04 0.11 0.63 -0.51 4.44 4.63 3hs8A1 PRO 799 HB2 -0.02 -0.04 -0.10 -0.04 2.28 2.08 3hs8A1 PRO 799 HB3 -0.03 0.03 -0.03 -0.04 2.02 1.94 3hs8A1 PRO 799 HG2 -0.01 0.04 -0.04 -0.04 2.03 1.98 3hs8A1 PRO 799 HG3 -0.06 0.04 -0.03 -0.04 2.03 1.94 3hs8A1 PRO 799 HD2 0.06 0.15 0.22 -0.04 3.68 4.06 3hs8A1 PRO 799 HD3 0.03 0.24 0.21 -0.04 3.65 4.09 3hs8A1 VAL 800 H -0.05 0.88 0.45 -0.55 8.24 8.97 3hs8A1 VAL 800 HA -0.08 0.16 1.00 -0.75 4.13 4.45 3hs8A1 VAL 800 HB -0.06 -0.05 0.13 -0.04 2.12 2.11 3hs8A1 VAL 800 HG13 -0.07 -0.01 -0.27 -0.04 0.97 0.58 3hs8A1 VAL 800 HG23 -0.09 0.01 -0.11 -0.04 0.95 0.73 3hs8A1 LEU 801 H -0.05 0.68 0.30 -0.55 8.37 8.75 3hs8A1 LEU 801 HA -0.03 0.20 0.90 -0.75 4.35 4.66 3hs8A1 LEU 801 HB2 0.01 -0.02 -0.05 -0.04 1.64 1.53 3hs8A1 LEU 801 HB3 -0.01 0.05 0.09 -0.04 1.64 1.73 3hs8A1 LEU 801 HG 0.04 -0.02 -0.35 -0.04 1.64 1.26 3hs8A1 LEU 801 HD13 0.09 0.01 -0.19 -0.04 0.93 0.81 3hs8A1 LEU 801 HD23 0.13 -0.01 -0.16 -0.04 0.89 0.82 3hs8A1 ASN 802 H -0.06 0.86 0.32 -0.55 8.53 9.11 3hs8A1 ASN 802 HA -0.11 0.28 1.17 -0.75 4.76 5.34 3hs8A1 ASN 802 HB2 -0.08 -0.06 -0.03 -0.04 2.88 2.67 3hs8A1 ASN 802 HB3 -0.07 0.03 0.13 -0.04 2.79 2.84 3hs8A1 ASN 802 HD21 -0.10 -0.05 -0.19 -0.04 7.03 6.66 3hs8A1 ASN 802 HD22 -0.11 -0.01 -0.14 -0.04 7.74 7.44 3hs8A1 ILE 803 H -0.17 0.88 0.33 -0.55 8.25 8.74 3hs8A1 ILE 803 HA -0.34 0.16 0.82 -0.75 4.18 4.07 3hs8A1 ILE 803 HB -0.12 -0.07 0.06 -0.04 1.89 1.72 3hs8A1 ILE 803 HG12 0.04 0.00 -0.20 -0.04 1.49 1.29 3hs8A1 ILE 803 HG13 -0.11 0.02 -0.50 -0.04 1.21 0.59 3hs8A1 ILE 803 HG23 -0.58 -0.00 -0.29 -0.04 0.93 0.02 3hs8A1 ILE 803 HD13 -0.02 0.03 -0.25 -0.04 0.88 0.59 3hs8A1 GLN 804 H -0.32 0.32 0.07 -0.55 8.47 7.99 3hs8A1 GLN 804 HA -0.46 0.34 1.14 -0.75 4.36 4.63 3hs8A1 GLN 804 HB2 -0.10 0.03 0.14 -0.04 2.15 2.18 3hs8A1 GLN 804 HB3 -0.17 0.01 0.05 -0.04 2.02 1.87 3hs8A1 GLN 804 HG2 -0.12 0.01 -0.01 -0.04 2.40 2.23 3hs8A1 GLN 804 HG3 -0.12 -0.08 -0.28 -0.04 2.39 1.87 3hs8A1 GLN 804 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 3hs8A1 GLN 804 HE22 -0.02 -0.02 -0.10 -0.04 7.69 7.50 3hs8A1 PHE 805 H -0.83 0.65 0.33 -0.55 8.34 7.94 3hs8A1 PHE 805 HA -0.11 0.30 0.44 -0.75 4.62 4.49 3hs8A1 PHE 805 HB2 0.12 0.07 0.07 -0.04 3.15 3.36 3hs8A1 PHE 805 HB3 0.04 0.01 -0.08 -0.04 3.06 2.99 3hs8A1 PHE 805 HD2 -0.38 0.07 -0.44 -0.04 7.28 6.49 3hs8A1 PHE 805 HE2 -0.76 -0.01 -0.20 -0.04 7.38 6.37 3hs8A1 PHE 805 HZ -0.47 -0.06 -0.16 -0.04 7.32 6.58 3hs8A1 ARG 806 H 0.18 0.64 0.25 -0.55 8.46 8.99 3hs8A1 ARG 806 HA 0.05 0.22 0.82 -0.75 4.34 4.67 3hs8A1 ARG 806 HB2 0.16 -0.07 0.01 -0.04 1.90 1.96 3hs8A1 ARG 806 HB3 0.12 -0.10 -0.01 -0.04 1.80 1.76 3hs8A1 ARG 806 HG2 0.16 0.02 -0.08 -0.04 1.67 1.72 3hs8A1 ARG 806 HG3 0.15 0.04 -0.06 -0.04 1.67 1.76 3hs8A1 ARG 806 HD2 0.10 0.03 -0.07 -0.04 3.22 3.24 3hs8A1 ARG 806 HD3 0.11 -0.03 -0.17 -0.04 3.22 3.09 3hs8A1 TYR 807 H 0.13 0.40 0.13 -0.55 8.29 8.39 3hs8A1 TYR 807 HA 0.24 0.19 0.68 -0.75 4.56 4.91 3hs8A1 TYR 807 HB2 0.27 0.10 -0.12 -0.04 3.06 3.27 3hs8A1 TYR 807 HB3 -0.00 0.05 -0.00 -0.04 2.98 2.99 3hs8A1 TYR 807 HD2 0.25 0.07 -0.09 -0.04 7.15 7.34 3hs8A1 TYR 807 HE2 0.16 -0.04 -0.05 -0.04 6.85 6.87 3hs8A1 GLY 808 H 0.01 0.24 0.08 -0.55 8.43 8.21 3hs8A1 GLY 808 HA2 -0.10 0.05 0.33 -0.51 4.01 3.78 3hs8A1 GLY 808 HA3 -0.34 0.12 0.45 -0.51 4.01 3.73 3hs8A1 GLY 809 H 0.01 -0.01 -0.28 -0.55 8.43 7.61 3hs8A1 GLY 809 HA2 0.02 -0.00 0.25 -0.51 4.01 3.77 3hs8A1 GLY 809 HA3 -0.01 0.21 0.71 -0.51 4.01 4.42 3hs8A1 THR 810 H -0.00 0.31 -0.41 -0.55 8.28 7.63 3hs8A1 THR 810 HA 0.05 0.17 0.83 -0.75 4.39 4.69 3hs8A1 THR 810 HB 0.02 0.05 -0.01 -0.04 4.32 4.33 3hs8A1 THR 810 HG23 0.13 0.04 -0.16 -0.04 1.22 1.18 3hs8A1 PHE 811 H 0.14 0.17 0.14 -0.55 8.34 8.23 3hs8A1 PHE 811 HA -0.11 0.16 0.83 -0.75 4.62 4.74 3hs8A1 PHE 811 HB2 -0.06 -0.02 0.03 -0.04 3.15 3.07 3hs8A1 PHE 811 HB3 -0.07 -0.02 0.15 -0.04 3.06 3.07 3hs8A1 PHE 811 HD2 -0.09 -0.04 -0.13 -0.04 7.28 6.98 3hs8A1 PHE 811 HE2 -0.09 -0.01 -0.11 -0.04 7.38 7.12 3hs8A1 PHE 811 HZ -0.10 -0.01 -0.06 -0.04 7.32 7.11 3hs8A1 GLN 812 H -0.85 0.86 0.41 -0.55 8.47 8.34 3hs8A1 GLN 812 HA -0.51 0.11 0.87 -0.75 4.36 4.07 3hs8A1 GLN 812 HB2 -2.45 0.02 0.05 -0.04 2.15 -0.27 3hs8A1 GLN 812 HB3 -1.01 -0.04 -0.03 -0.04 2.02 0.89 3hs8A1 GLN 812 HG2 -0.38 0.06 -0.23 -0.04 2.40 1.81 3hs8A1 GLN 812 HG3 -0.53 -0.04 -0.13 -0.04 2.39 1.66 3hs8A1 GLN 812 HE21 -0.11 -0.00 -0.03 -0.04 6.97 6.80 3hs8A1 GLN 812 HE22 -0.31 -0.01 0.00 -0.04 7.69 7.32 3hs8A1 ASN 813 H -0.39 0.21 0.13 -0.55 8.53 7.93 3hs8A1 ASN 813 HA -0.42 0.32 0.97 -0.75 4.76 4.88 3hs8A1 ASN 813 HB2 -0.24 -0.01 -0.24 -0.04 2.88 2.35 3hs8A1 ASN 813 HB3 -0.12 -0.02 0.09 -0.04 2.79 2.69 3hs8A1 ASN 813 HD21 0.07 -0.01 -0.08 -0.04 7.03 6.97 3hs8A1 ASN 813 HD22 0.38 -0.02 -0.09 -0.04 7.74 7.98 3hs8A1 VAL 814 H -0.24 0.79 0.32 -0.55 8.24 8.57 3hs8A1 VAL 814 HA -0.27 0.15 0.93 -0.75 4.13 4.19 3hs8A1 VAL 814 HB -0.18 0.01 0.04 -0.04 2.12 1.95 3hs8A1 VAL 814 HG13 -0.78 0.00 -0.25 -0.04 0.97 -0.09 3hs8A1 VAL 814 HG23 -0.14 -0.02 -0.18 -0.04 0.95 0.56 3hs8A1 SER 815 H -0.26 0.24 0.20 -0.55 8.46 8.09 3hs8A1 SER 815 HA -0.16 0.40 0.95 -0.75 4.49 4.93 3hs8A1 SER 815 HB2 -0.11 -0.03 0.02 -0.04 3.95 3.79 3hs8A1 SER 815 HB3 -0.10 -0.00 -0.04 -0.04 3.93 3.75 3hs8A1 VAL 816 H -0.10 0.58 0.25 -0.55 8.24 8.42 3hs8A1 VAL 816 HA -0.02 0.04 0.61 -0.75 4.13 4.01 3hs8A1 VAL 816 HB -0.13 0.05 -0.22 -0.04 2.12 1.77 3hs8A1 VAL 816 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.73 3hs8A1 VAL 816 HG23 0.18 0.05 0.00 -0.04 0.95 1.15 3hs8A1 LYS 817 H -0.10 0.09 0.13 -0.55 8.42 7.99 3hs8A1 LYS 817 HA -0.17 0.15 0.82 -0.75 4.32 4.37 3hs8A1 LYS 817 HB2 -1.01 -0.09 0.05 -0.04 1.87 0.78 3hs8A1 LYS 817 HB3 -0.79 0.17 -0.02 -0.04 1.79 1.11 3hs8A1 LYS 817 HG2 -0.24 0.02 -0.07 -0.04 1.46 1.13 3hs8A1 LYS 817 HG3 -0.27 -0.07 0.00 -0.04 1.46 1.07 3hs8A1 LYS 817 HD2 -0.57 0.05 -0.01 -0.04 1.69 1.11 3hs8A1 LYS 817 HD3 -0.22 -0.04 -0.02 -0.04 1.68 1.36 3hs8A1 LYS 817 HE2 -0.22 -0.03 -0.02 -0.04 2.99 2.68 3hs8A1 LYS 817 HE3 -0.81 0.02 -0.04 -0.04 2.99 2.12 3hs8A1 LEU 818 H -0.05 0.58 0.22 -0.55 8.37 8.57 3hs8A1 LEU 818 HA 0.04 0.13 0.58 -0.75 4.35 4.34 3hs8A1 LEU 818 HB2 0.03 -0.01 0.00 -0.04 1.64 1.63 3hs8A1 LEU 818 HB3 0.04 0.05 -0.13 -0.04 1.64 1.56 3hs8A1 LEU 818 HG -0.01 -0.07 -0.17 -0.04 1.64 1.35 3hs8A1 LEU 818 HD13 0.00 -0.01 -0.19 -0.04 0.93 0.69 3hs8A1 LEU 818 HD23 0.00 0.01 -0.15 -0.04 0.89 0.71 3hs8A1 PRO 819 HA 0.33 0.08 0.31 -0.51 4.44 4.65 3hs8A1 PRO 819 HB2 -0.02 0.15 0.12 -0.04 2.28 2.49 3hs8A1 PRO 819 HB3 -0.21 0.05 0.03 -0.04 2.02 1.85 3hs8A1 PRO 819 HG2 -0.13 0.05 -0.01 -0.04 2.03 1.89 3hs8A1 PRO 819 HG3 -0.92 0.03 -0.06 -0.04 2.03 1.04 3hs8A1 PRO 819 HD2 -0.05 0.04 0.02 -0.04 3.68 3.65 3hs8A1 PRO 819 HD3 -0.12 0.14 0.12 -0.04 3.65 3.75 3hs8A1 ILE 820 H 0.27 0.58 -0.17 -0.55 8.25 8.37 3hs8A1 ILE 820 HA 0.11 0.17 0.70 -0.75 4.18 4.40 3hs8A1 ILE 820 HB 0.16 -0.02 0.07 -0.04 1.89 2.06 3hs8A1 ILE 820 HG12 0.25 0.08 -0.20 -0.04 1.49 1.58 3hs8A1 ILE 820 HG13 0.14 -0.10 -0.56 -0.04 1.21 0.64 3hs8A1 ILE 820 HG23 0.28 0.00 -0.17 -0.04 0.93 0.99 3hs8A1 ILE 820 HD13 0.08 -0.02 -0.18 -0.04 0.88 0.72 3hs8A1 THR 821 H 0.01 0.27 -0.04 -0.55 8.28 7.97 3hs8A1 THR 821 HA 0.20 0.22 0.66 -0.75 4.39 4.72 3hs8A1 THR 821 HB -0.04 -0.10 0.05 -0.04 4.32 4.19 3hs8A1 THR 821 HG23 0.11 0.01 -0.21 -0.04 1.22 1.09 3hs8A1 LEU 822 H -0.30 0.20 0.10 -0.55 8.37 7.83 3hs8A1 LEU 822 HA -0.25 0.09 0.19 -0.75 4.35 3.63 3hs8A1 LEU 822 HB2 -0.63 0.17 0.17 -0.04 1.64 1.31 3hs8A1 LEU 822 HB3 -0.28 -0.01 0.07 -0.04 1.64 1.38 3hs8A1 LEU 822 HG -0.18 0.04 -0.18 -0.04 1.64 1.28 3hs8A1 LEU 822 HD13 -0.15 -0.04 0.03 -0.04 0.93 0.73 3hs8A1 LEU 822 HD23 -0.19 -0.02 -0.01 -0.04 0.89 0.64 3hs8A1 ASN 823 H -0.27 0.06 -0.26 -0.55 8.53 7.52 3hs8A1 ASN 823 HA -0.33 0.01 0.31 -0.75 4.76 4.00 3hs8A1 ASN 823 HB2 -1.17 0.33 0.16 -0.04 2.88 2.16 3hs8A1 ASN 823 HB3 -0.96 -0.15 0.04 -0.04 2.79 1.68 3hs8A1 ASN 823 HD21 -0.22 0.45 0.11 -0.04 7.03 7.33 3hs8A1 ASN 823 HD22 -0.60 0.35 0.11 -0.04 7.74 7.56 3hs8A1 LYS 824 H -0.37 0.37 -0.38 -0.55 8.42 7.48 3hs8A1 LYS 824 HA -0.63 0.18 0.46 -0.75 4.32 3.58 3hs8A1 LYS 824 HB2 -1.40 0.01 -0.02 -0.04 1.87 0.42 3hs8A1 LYS 824 HB3 -2.80 -0.03 0.02 -0.04 1.79 -1.07 3hs8A1 LYS 824 HG2 -0.40 -0.12 0.03 -0.04 1.46 0.93 3hs8A1 LYS 824 HG3 -0.52 -0.05 0.08 -0.04 1.46 0.93 3hs8A1 LYS 824 HD2 -0.62 -0.06 -0.02 -0.04 1.69 0.95 3hs8A1 LYS 824 HD3 -0.46 0.08 -0.07 -0.04 1.68 1.19 3hs8A1 LYS 824 HE2 -0.14 -0.10 -0.02 -0.04 2.99 2.69 3hs8A1 LYS 824 HE3 -0.06 0.11 0.01 -0.04 2.99 3.01 3hs8A1 PHE 825 H -0.16 0.36 -0.31 -0.55 8.34 7.68 3hs8A1 PHE 825 HA 0.08 0.26 0.70 -0.75 4.62 4.91 3hs8A1 PHE 825 HB2 0.07 0.02 0.12 -0.04 3.15 3.32 3hs8A1 PHE 825 HB3 0.15 0.05 0.24 -0.04 3.06 3.46 3hs8A1 PHE 825 HD2 0.18 0.13 -0.06 -0.04 7.28 7.49 3hs8A1 PHE 825 HE2 0.33 -0.05 -0.41 -0.04 7.38 7.21 3hs8A1 PHE 825 HZ 0.21 -0.07 -0.27 -0.04 7.32 7.14 3hs8A1 PHE 826 H 0.04 0.51 -0.55 -0.55 8.34 7.80 3hs8A1 PHE 826 HA 0.05 0.05 0.56 -0.75 4.62 4.53 3hs8A1 PHE 826 HB2 -0.20 -0.18 0.05 -0.04 3.15 2.79 3hs8A1 PHE 826 HB3 -0.20 0.30 0.22 -0.04 3.06 3.34 3hs8A1 PHE 826 HD2 -0.13 0.15 -0.40 -0.04 7.28 6.86 3hs8A1 PHE 826 HE2 0.23 -0.03 -0.39 -0.04 7.38 7.14 3hs8A1 PHE 826 HZ 0.16 -0.03 -0.30 -0.04 7.32 7.10 3hs8A1 GLN 827 H 0.19 0.54 0.38 -0.55 8.47 9.04 3hs8A1 GLN 827 HA -0.05 0.00 1.11 -0.75 4.36 4.67 3hs8A1 GLN 827 HB2 0.05 0.01 0.14 -0.04 2.15 2.31 3hs8A1 GLN 827 HB3 0.12 0.00 0.02 -0.04 2.02 2.12 3hs8A1 GLN 827 HG2 0.68 -0.03 0.07 -0.04 2.40 3.09 3hs8A1 GLN 827 HG3 0.17 -0.17 0.15 -0.04 2.39 2.50 3hs8A1 GLN 827 HE21 0.18 -0.04 -0.01 -0.04 6.97 7.06 3hs8A1 GLN 827 HE22 0.62 -0.04 -0.01 -0.04 7.69 8.22 3hs8A1 PRO 828 HA -0.22 0.06 0.57 -0.51 4.44 4.35 3hs8A1 PRO 828 HB2 -0.05 -0.12 -0.08 -0.04 2.28 1.99 3hs8A1 PRO 828 HB3 -0.10 0.19 -0.46 -0.04 2.02 1.61 3hs8A1 PRO 828 HG2 -0.02 -0.07 0.09 -0.04 2.03 1.98 3hs8A1 PRO 828 HG3 -0.04 0.07 0.02 -0.04 2.03 2.05 3hs8A1 PRO 828 HD2 -0.03 -0.00 0.26 -0.04 3.68 3.87 3hs8A1 PRO 828 HD3 -0.09 0.33 0.21 -0.04 3.65 4.06 3hs8A1 THR 829 H -0.04 0.52 0.28 -0.55 8.28 8.49 3hs8A1 THR 829 HA 0.01 0.15 0.89 -0.75 4.39 4.69 3hs8A1 THR 829 HB 0.04 0.05 -0.04 -0.04 4.32 4.32 3hs8A1 THR 829 HG23 0.03 0.02 -0.19 -0.04 1.22 1.04 3hs8A1 GLU 830 H 0.02 0.13 0.08 -0.55 8.60 8.28 3hs8A1 GLU 830 HA 0.02 0.07 0.55 -0.75 4.29 4.18 3hs8A1 GLU 830 HB2 0.02 -0.02 0.02 -0.04 2.09 2.06 3hs8A1 GLU 830 HB3 0.01 -0.00 0.04 -0.04 1.99 2.00 3hs8A1 GLU 830 HG2 0.01 -0.00 0.05 -0.04 2.34 2.36 3hs8A1 GLU 830 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 3hs8A1 MET 831 H 0.03 0.31 0.18 -0.55 8.47 8.44 3hs8A1 MET 831 HA 0.04 0.03 0.29 -0.75 4.52 4.13 3hs8A1 MET 831 HB2 0.07 -0.11 0.08 -0.04 2.15 2.15 3hs8A1 MET 831 HB3 0.07 0.20 -0.13 -0.04 2.03 2.13 3hs8A1 MET 831 HG2 0.13 0.01 -0.12 -0.04 2.63 2.61 3hs8A1 MET 831 HG3 0.14 0.06 -0.25 -0.04 2.56 2.47 3hs8A1 MET 831 HE3 0.10 0.04 -0.15 -0.04 2.10 2.05 3hs8A1 ALA 832 H 0.04 0.11 0.11 -0.55 8.40 8.12 3hs8A1 ALA 832 HA 0.02 0.19 0.58 -0.75 4.34 4.38 3hs8A1 ALA 832 HB3 0.04 0.00 0.12 -0.04 1.41 1.53 3hs8A1 SER 833 H 0.04 0.22 0.18 -0.55 8.46 8.36 3hs8A1 SER 833 HA -0.00 0.12 0.25 -0.75 4.49 4.11 3hs8A1 SER 833 HB2 0.21 0.07 0.15 -0.04 3.95 4.33 3hs8A1 SER 833 HB3 0.03 0.18 0.18 -0.04 3.93 4.28 3hs8A1 GLN 834 H 0.11 0.09 -0.09 -0.55 8.47 8.03 3hs8A1 GLN 834 HA 0.26 0.13 0.37 -0.75 4.36 4.37 3hs8A1 GLN 834 HB2 0.09 -0.01 0.00 -0.04 2.15 2.18 3hs8A1 GLN 834 HB3 0.10 0.06 0.03 -0.04 2.02 2.17 3hs8A1 GLN 834 HG2 0.07 0.06 0.02 -0.04 2.40 2.51 3hs8A1 GLN 834 HG3 0.11 0.03 0.01 -0.04 2.39 2.50 3hs8A1 GLN 834 HE21 0.04 0.02 0.02 -0.04 6.97 7.01 3hs8A1 GLN 834 HE22 0.04 0.04 0.01 -0.04 7.69 7.75 3hs8A1 ASP 835 H 0.09 0.04 -0.32 -0.55 8.40 7.67 3hs8A1 ASP 835 HA 0.07 0.08 0.51 -0.75 4.63 4.53 3hs8A1 ASP 835 HB2 0.07 0.09 0.06 -0.04 2.71 2.88 3hs8A1 ASP 835 HB3 0.05 0.06 -0.03 -0.04 2.70 2.74 3hs8A1 PHE 836 H 0.14 0.51 -0.16 -0.55 8.34 8.28 3hs8A1 PHE 836 HA -0.03 0.04 0.38 -0.75 4.62 4.25 3hs8A1 PHE 836 HB2 -0.14 0.04 -0.03 -0.04 3.15 2.98 3hs8A1 PHE 836 HB3 -0.39 0.08 0.09 -0.04 3.06 2.80 3hs8A1 PHE 836 HD2 -0.73 0.03 -0.18 -0.04 7.28 6.36 3hs8A1 PHE 836 HE2 -0.40 0.09 -0.02 -0.04 7.38 7.01 3hs8A1 PHE 836 HZ -0.22 0.02 -0.05 -0.04 7.32 7.02 3hs8A1 PHE 837 H 0.13 0.50 -0.20 -0.55 8.34 8.21 3hs8A1 PHE 837 HA 0.11 0.03 0.29 -0.75 4.62 4.30 3hs8A1 PHE 837 HB2 0.09 0.04 0.12 -0.04 3.15 3.36 3hs8A1 PHE 837 HB3 0.09 -0.02 -0.00 -0.04 3.06 3.09 3hs8A1 PHE 837 HD2 0.06 -0.00 -0.05 -0.04 7.28 7.24 3hs8A1 PHE 837 HE2 -0.09 0.05 -0.03 -0.04 7.38 7.28 3hs8A1 PHE 837 HZ -0.10 0.04 -0.13 -0.04 7.32 7.09 3hs8A1 GLN 838 H 0.15 0.50 -0.14 -0.55 8.47 8.44 3hs8A1 GLN 838 HA 0.10 0.02 0.48 -0.75 4.36 4.21 3hs8A1 GLN 838 HB2 0.08 0.03 0.14 -0.04 2.15 2.37 3hs8A1 GLN 838 HB3 0.05 0.08 0.13 -0.04 2.02 2.24 3hs8A1 GLN 838 HG2 0.03 -0.00 -0.16 -0.04 2.40 2.23 3hs8A1 GLN 838 HG3 0.05 -0.02 0.03 -0.04 2.39 2.41 3hs8A1 GLN 838 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.92 3hs8A1 GLN 838 HE22 0.02 0.00 -0.03 -0.04 7.69 7.65 3hs8A1 ARG 839 H -0.01 0.58 -0.18 -0.55 8.46 8.30 3hs8A1 ARG 839 HA -0.02 -0.01 0.38 -0.75 4.34 3.94 3hs8A1 ARG 839 HB2 -0.18 0.14 0.13 -0.04 1.90 1.94 3hs8A1 ARG 839 HB3 -0.08 -0.05 -0.03 -0.04 1.80 1.60 3hs8A1 ARG 839 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.65 3hs8A1 ARG 839 HG3 -0.02 -0.04 -0.09 -0.04 1.67 1.49 3hs8A1 ARG 839 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3hs8A1 ARG 839 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.11 3hs8A1 TRP 840 H -0.04 0.60 -0.10 -0.55 7.97 7.88 3hs8A1 TRP 840 HA -0.20 0.02 0.36 -0.75 4.62 4.04 3hs8A1 TRP 840 HB2 -0.63 0.03 0.04 -0.04 3.23 2.63 3hs8A1 TRP 840 HB3 -0.04 0.07 0.10 -0.04 3.23 3.32 3hs8A1 TRP 840 HD1 0.11 0.01 -0.24 -0.04 7.22 7.06 3hs8A1 TRP 840 HE1 0.10 -0.02 -0.11 -0.04 10.20 10.12 3hs8A1 TRP 840 HE3 -0.24 0.00 -0.06 -0.04 7.59 7.25 3hs8A1 TRP 840 HZ2 0.09 -0.02 -0.11 -0.04 7.44 7.36 3hs8A1 TRP 840 HZ3 0.15 -0.02 -0.36 -0.04 7.13 6.86 3hs8A1 TRP 840 HH2 0.11 -0.00 -0.19 -0.04 7.19 7.06 3hs8A1 LYS 841 H 0.20 0.54 -0.22 -0.55 8.42 8.38 3hs8A1 LYS 841 HA 0.07 0.04 0.28 -0.75 4.32 3.96 3hs8A1 LYS 841 HB2 0.12 0.11 0.12 -0.04 1.87 2.18 3hs8A1 LYS 841 HB3 0.08 -0.07 -0.01 -0.04 1.79 1.75 3hs8A1 LYS 841 HG2 0.18 -0.04 -0.02 -0.04 1.46 1.55 3hs8A1 LYS 841 HG3 0.34 0.01 -0.01 -0.04 1.46 1.76 3hs8A1 LYS 841 HD2 0.15 0.02 -0.08 -0.04 1.69 1.74 3hs8A1 LYS 841 HD3 0.10 -0.04 -0.03 -0.04 1.68 1.66 3hs8A1 LYS 841 HE2 0.08 -0.02 -0.04 -0.04 2.99 2.97 3hs8A1 LYS 841 HE3 0.18 0.00 -0.04 -0.04 2.99 3.09 3hs8A1 GLN 842 H 0.00 0.43 -0.31 -0.55 8.47 8.04 3hs8A1 GLN 842 HA -0.02 -0.03 0.46 -0.75 4.36 4.01 3hs8A1 GLN 842 HB2 -0.02 0.16 0.20 -0.04 2.15 2.45 3hs8A1 GLN 842 HB3 -0.05 -0.02 -0.04 -0.04 2.02 1.87 3hs8A1 GLN 842 HG2 -0.02 -0.07 0.05 -0.04 2.40 2.32 3hs8A1 GLN 842 HG3 -0.00 -0.02 0.04 -0.04 2.39 2.36 3hs8A1 GLN 842 HE21 0.01 -0.05 -0.07 -0.04 6.97 6.82 3hs8A1 GLN 842 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 3hs8A1 LEU 843 H -0.16 0.43 -0.48 -0.55 8.37 7.62 3hs8A1 LEU 843 HA -0.13 -0.02 0.56 -0.75 4.35 4.01 3hs8A1 LEU 843 HB2 -0.38 0.17 0.13 -0.04 1.64 1.52 3hs8A1 LEU 843 HB3 -0.27 -0.07 0.05 -0.04 1.64 1.31 3hs8A1 LEU 843 HG -0.12 0.04 -0.13 -0.04 1.64 1.38 3hs8A1 LEU 843 HD13 -0.14 -0.02 -0.26 -0.04 0.93 0.48 3hs8A1 LEU 843 HD23 -0.09 -0.01 -0.24 -0.04 0.89 0.50 3hs8A1 SER 844 H -0.09 0.33 -0.17 -0.55 8.46 7.98 3hs8A1 SER 844 HA -0.13 0.17 0.39 -0.75 4.49 4.16 3hs8A1 SER 844 HB2 -0.03 -0.10 0.08 -0.04 3.95 3.86 3hs8A1 SER 844 HB3 -0.04 0.34 0.01 -0.04 3.93 4.20 3hs8A1 ASN 845 H -0.08 0.06 -0.14 -0.55 8.53 7.82 3hs8A1 ASN 845 HA -0.04 0.16 0.62 -0.75 4.76 4.75 3hs8A1 ASN 845 HB2 -0.04 0.06 0.11 -0.04 2.88 2.97 3hs8A1 ASN 845 HB3 -0.06 -0.00 0.10 -0.04 2.79 2.79 3hs8A1 ASN 845 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 3hs8A1 ASN 845 HD22 -0.03 0.05 0.04 -0.04 7.74 7.76 3hs8A1 PRO 846 HA -0.04 0.14 0.32 -0.51 4.44 4.35 3hs8A1 PRO 846 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.20 3hs8A1 PRO 846 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 3hs8A1 PRO 846 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 3hs8A1 PRO 846 HG3 -0.01 0.08 0.12 -0.04 2.03 2.18 3hs8A1 PRO 846 HD2 -0.02 0.03 0.22 -0.04 3.68 3.87 3hs8A1 PRO 846 HD3 -0.03 0.24 0.30 -0.04 3.65 4.12 3hs8A1 GLN 847 H -0.03 0.05 -0.32 -0.55 8.47 7.62 3hs8A1 GLN 847 HA -0.03 0.13 0.45 -0.75 4.36 4.16 3hs8A1 GLN 847 HB2 -0.03 0.00 -0.02 -0.04 2.15 2.06 3hs8A1 GLN 847 HB3 -0.03 -0.06 0.07 -0.04 2.02 1.96 3hs8A1 GLN 847 HG2 -0.02 0.02 0.03 -0.04 2.40 2.40 3hs8A1 GLN 847 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.33 3hs8A1 GLN 847 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 3hs8A1 GLN 847 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66 3hs8A1 GLN 848 H -0.07 0.54 -0.39 -0.55 8.47 8.00 3hs8A1 GLN 848 HA -0.07 0.02 0.40 -0.75 4.36 3.96 3hs8A1 GLN 848 HB2 -0.13 0.19 -0.02 -0.04 2.15 2.15 3hs8A1 GLN 848 HB3 -0.13 0.03 0.07 -0.04 2.02 1.95 3hs8A1 GLN 848 HG2 -0.07 0.02 -0.03 -0.04 2.40 2.29 3hs8A1 GLN 848 HG3 -0.06 -0.17 -0.10 -0.04 2.39 2.02 3hs8A1 GLN 848 HE21 -0.05 0.04 0.05 -0.04 6.97 6.96 3hs8A1 GLN 848 HE22 -0.05 0.04 0.05 -0.04 7.69 7.69 3hs8A1 GLU 849 H -0.07 0.29 -0.28 -0.55 8.60 7.99 3hs8A1 GLU 849 HA -0.11 0.30 0.93 -0.75 4.29 4.65 3hs8A1 GLU 849 HB2 -0.17 0.05 -0.08 -0.04 2.09 1.85 3hs8A1 GLU 849 HB3 -0.06 0.01 0.05 -0.04 1.99 1.95 3hs8A1 GLU 849 HG2 0.01 -0.06 -0.43 -0.04 2.34 1.81 3hs8A1 GLU 849 HG3 -0.05 -0.00 -0.17 -0.04 2.34 2.07 3hs8A1 VAL 850 H -0.01 0.60 0.32 -0.55 8.24 8.60 3hs8A1 VAL 850 HA 0.01 0.14 0.84 -0.75 4.13 4.37 3hs8A1 VAL 850 HB 0.01 0.06 -0.04 -0.04 2.12 2.10 3hs8A1 VAL 850 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 3hs8A1 VAL 850 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.65 3hs8A1 GLN 851 H 0.04 0.21 0.15 -0.55 8.47 8.33 3hs8A1 GLN 851 HA 0.10 0.35 1.14 -0.75 4.36 5.20 3hs8A1 GLN 851 HB2 0.09 -0.03 -0.11 -0.04 2.15 2.06 3hs8A1 GLN 851 HB3 0.07 -0.03 0.06 -0.04 2.02 2.07 3hs8A1 GLN 851 HG2 0.09 -0.05 -0.21 -0.04 2.40 2.19 3hs8A1 GLN 851 HG3 0.11 0.11 -0.07 -0.04 2.39 2.51 3hs8A1 GLN 851 HE21 0.13 -0.02 -0.10 -0.04 6.97 6.94 3hs8A1 GLN 851 HE22 0.15 0.01 -0.15 -0.04 7.69 7.66 3hs8A1 ASN 852 H 0.14 0.72 0.37 -0.55 8.53 9.22 3hs8A1 ASN 852 HA 0.12 0.10 0.81 -0.75 4.76 5.04 3hs8A1 ASN 852 HB2 0.08 0.03 -0.20 -0.04 2.88 2.75 3hs8A1 ASN 852 HB3 0.18 -0.02 0.05 -0.04 2.79 2.96 3hs8A1 ASN 852 HD21 -0.09 0.01 -0.12 -0.04 7.03 6.79 3hs8A1 ASN 852 HD22 -0.11 0.01 -0.10 -0.04 7.74 7.49 3hs8A1 ILE 853 H 0.14 0.23 0.17 -0.55 8.25 8.25 3hs8A1 ILE 853 HA 0.05 0.33 1.13 -0.75 4.18 4.94 3hs8A1 ILE 853 HB 0.06 -0.03 0.15 -0.04 1.89 2.03 3hs8A1 ILE 853 HG12 0.04 0.03 0.00 -0.04 1.49 1.52 3hs8A1 ILE 853 HG13 0.07 -0.08 -0.23 -0.04 1.21 0.94 3hs8A1 ILE 853 HG23 0.00 0.00 -0.13 -0.04 0.93 0.76 3hs8A1 ILE 853 HD13 0.03 -0.00 -0.05 -0.04 0.88 0.82 3hs8A1 PHE 854 H -0.25 0.64 0.37 -0.55 8.34 8.54 3hs8A1 PHE 854 HA 0.05 0.11 0.88 -0.75 4.62 4.90 3hs8A1 PHE 854 HB2 0.06 0.06 0.04 -0.04 3.15 3.26 3hs8A1 PHE 854 HB3 0.05 0.00 -0.33 -0.04 3.06 2.75 3hs8A1 PHE 854 HD2 0.09 0.10 -0.38 -0.04 7.28 7.05 3hs8A1 PHE 854 HE2 0.07 -0.11 -0.09 -0.04 7.38 7.20 3hs8A1 PHE 854 HZ -0.12 -0.02 -0.08 -0.04 7.32 7.05 3hs8A1 LYS 855 H 0.20 0.13 0.18 -0.55 8.42 8.38 3hs8A1 LYS 855 HA 0.02 0.15 0.75 -0.75 4.32 4.48 3hs8A1 LYS 855 HB2 0.06 -0.08 0.13 -0.04 1.87 1.94 3hs8A1 LYS 855 HB3 0.10 -0.03 0.11 -0.04 1.79 1.93 3hs8A1 LYS 855 HG2 0.03 -0.08 0.02 -0.04 1.46 1.39 3hs8A1 LYS 855 HG3 0.05 0.22 -0.02 -0.04 1.46 1.66 3hs8A1 LYS 855 HD2 -0.00 0.12 0.11 -0.04 1.69 1.88 3hs8A1 LYS 855 HD3 0.01 -0.13 0.04 -0.04 1.68 1.56 3hs8A1 LYS 855 HE2 0.01 0.03 0.11 -0.04 2.99 3.09 3hs8A1 LYS 855 HE3 -0.01 0.25 0.13 -0.04 2.99 3.31 3hs8A1 ALA 856 H 0.06 0.67 0.32 -0.55 8.40 8.90 3hs8A1 ALA 856 HA 0.42 -0.09 0.33 -0.75 4.34 4.24 3hs8A1 ALA 856 HB3 0.20 0.04 0.00 -0.04 1.41 1.61 3hs8A1 LYS 857 H 0.11 -0.07 0.17 -0.55 8.42 8.08 3hs8A1 LYS 857 HA -0.07 0.14 0.77 -0.75 4.32 4.40 3hs8A1 LYS 857 HB2 -0.66 -0.03 -0.04 -0.04 1.87 1.10 3hs8A1 LYS 857 HB3 -0.49 -0.02 0.02 -0.04 1.79 1.26 3hs8A1 LYS 857 HG2 -0.08 -0.02 0.02 -0.04 1.46 1.34 3hs8A1 LYS 857 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 3hs8A1 LYS 857 HD2 -0.08 0.10 -0.04 -0.04 1.69 1.63 3hs8A1 LYS 857 HD3 -0.14 -0.03 -0.01 -0.04 1.68 1.47 3hs8A1 LYS 857 HE2 -0.04 0.04 0.04 -0.04 2.99 2.99 3hs8A1 LYS 857 HE3 -0.04 -0.06 0.01 -0.04 2.99 2.86 3hs8A1 HIS 858 H 0.09 0.43 -0.00 -0.55 8.41 8.38 3hs8A1 HIS 858 HA 0.06 0.16 0.84 -0.75 4.63 4.93 3hs8A1 HIS 858 HB2 0.10 0.10 0.01 -0.04 3.26 3.44 3hs8A1 HIS 858 HB3 0.05 -0.04 0.08 -0.04 3.20 3.25 3hs8A1 HIS 858 HD2 0.01 0.00 -0.05 -0.04 6.97 6.89 3hs8A1 HIS 858 HE1 -0.07 0.09 -0.11 -0.04 7.75 7.61 3hs8A1 PRO 859 HA 0.08 0.05 0.32 -0.51 4.44 4.37 3hs8A1 PRO 859 HB2 0.08 -0.06 0.00 -0.04 2.28 2.26 3hs8A1 PRO 859 HB3 0.06 0.01 0.04 -0.04 2.02 2.09 3hs8A1 PRO 859 HG2 0.06 0.02 0.06 -0.04 2.03 2.13 3hs8A1 PRO 859 HG3 0.06 0.06 0.06 -0.04 2.03 2.18 3hs8A1 PRO 859 HD2 0.14 0.08 0.16 -0.04 3.68 4.02 3hs8A1 PRO 859 HD3 0.16 0.17 0.21 -0.04 3.65 4.15 3hs8A1 MET 860 H 0.06 0.12 0.10 -0.55 8.47 8.21 3hs8A1 MET 860 HA 0.16 0.16 0.51 -0.75 4.52 4.60 3hs8A1 MET 860 HB2 0.01 -0.04 0.25 -0.04 2.15 2.32 3hs8A1 MET 860 HB3 -0.03 -0.03 0.11 -0.04 2.03 2.04 3hs8A1 MET 860 HG2 -0.01 0.01 0.11 -0.04 2.63 2.71 3hs8A1 MET 860 HG3 -0.08 0.03 0.13 -0.04 2.56 2.60 3hs8A1 MET 860 HE3 -0.68 0.02 -0.15 -0.04 2.10 1.25 3hs8A1 ASP 861 H 0.15 0.56 0.03 -0.55 8.40 8.59 3hs8A1 ASP 861 HA 0.07 0.08 0.54 -0.75 4.63 4.57 3hs8A1 ASP 861 HB2 0.07 0.04 -0.15 -0.04 2.71 2.63 3hs8A1 ASP 861 HB3 0.08 0.07 0.10 -0.04 2.70 2.91 3hs8A1 THR 862 H 0.09 0.21 0.19 -0.55 8.28 8.23 3hs8A1 THR 862 HA 0.29 0.13 0.21 -0.75 4.39 4.27 3hs8A1 THR 862 HB 0.09 -0.07 0.16 -0.04 4.32 4.46 3hs8A1 THR 862 HG23 0.19 0.03 -0.06 -0.04 1.22 1.33 3hs8A1 GLU 863 H 0.07 0.08 -0.03 -0.55 8.60 8.18 3hs8A1 GLU 863 HA 0.07 0.10 0.34 -0.75 4.29 4.05 3hs8A1 GLU 863 HB2 0.03 -0.02 0.07 -0.04 2.09 2.14 3hs8A1 GLU 863 HB3 0.03 0.06 0.02 -0.04 1.99 2.06 3hs8A1 GLU 863 HG2 0.04 -0.05 0.06 -0.04 2.34 2.35 3hs8A1 GLU 863 HG3 0.03 0.05 0.03 -0.04 2.34 2.40 3hs8A1 ILE 864 H 0.04 0.03 -0.31 -0.55 8.25 7.47 3hs8A1 ILE 864 HA 0.00 0.08 0.49 -0.75 4.18 4.00 3hs8A1 ILE 864 HB 0.04 0.06 0.08 -0.04 1.89 2.02 3hs8A1 ILE 864 HG12 0.02 -0.12 0.00 -0.04 1.49 1.35 3hs8A1 ILE 864 HG13 -0.00 0.06 0.01 -0.04 1.21 1.23 3hs8A1 ILE 864 HG23 -0.03 0.02 -0.12 -0.04 0.93 0.76 3hs8A1 ILE 864 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.79 3hs8A1 THR 865 H 0.04 0.59 -0.08 -0.55 8.28 8.28 3hs8A1 THR 865 HA 0.14 0.06 0.43 -0.75 4.39 4.27 3hs8A1 THR 865 HB -0.26 0.08 0.11 -0.04 4.32 4.20 3hs8A1 THR 865 HG23 -0.93 -0.01 -0.16 -0.04 1.22 0.07 3hs8A1 LYS 866 H -0.04 0.58 -0.04 -0.55 8.42 8.36 3hs8A1 LYS 866 HA -0.05 0.01 0.51 -0.75 4.32 4.03 3hs8A1 LYS 866 HB2 0.05 0.09 0.13 -0.04 1.87 2.10 3hs8A1 LYS 866 HB3 0.06 -0.04 -0.01 -0.04 1.79 1.77 3hs8A1 LYS 866 HG2 0.30 -0.03 0.03 -0.04 1.46 1.72 3hs8A1 LYS 866 HG3 0.25 0.23 0.07 -0.04 1.46 1.97 3hs8A1 LYS 866 HD2 0.10 -0.05 -0.03 -0.04 1.69 1.67 3hs8A1 LYS 866 HD3 0.10 -0.02 -0.01 -0.04 1.68 1.71 3hs8A1 LYS 866 HE2 0.19 0.04 -0.02 -0.04 2.99 3.15 3hs8A1 LYS 866 HE3 0.21 -0.03 -0.07 -0.04 2.99 3.05 3hs8A1 ALA 867 H 0.01 0.51 -0.10 -0.55 8.40 8.27 3hs8A1 ALA 867 HA 0.01 -0.01 0.49 -0.75 4.34 4.07 3hs8A1 ALA 867 HB3 -0.01 0.01 0.12 -0.04 1.41 1.50 3hs8A1 LYS 868 H -0.00 0.55 -0.19 -0.55 8.42 8.22 3hs8A1 LYS 868 HA -0.05 0.04 0.48 -0.75 4.32 4.03 3hs8A1 LYS 868 HB2 0.05 0.09 0.14 -0.04 1.87 2.11 3hs8A1 LYS 868 HB3 -0.31 -0.04 -0.05 -0.04 1.79 1.35 3hs8A1 LYS 868 HG2 -0.21 -0.04 0.01 -0.04 1.46 1.18 3hs8A1 LYS 868 HG3 -0.10 0.03 0.02 -0.04 1.46 1.37 3hs8A1 LYS 868 HD2 -0.05 -0.09 -0.14 -0.04 1.69 1.37 3hs8A1 LYS 868 HD3 -0.60 0.07 -0.08 -0.04 1.68 1.02 3hs8A1 LYS 868 HE2 -0.30 -0.01 0.02 -0.04 2.99 2.66 3hs8A1 LYS 868 HE3 -0.17 -0.11 -0.04 -0.04 2.99 2.63 3hs8A1 ILE 869 H 0.05 0.53 -0.10 -0.55 8.25 8.17 3hs8A1 ILE 869 HA 0.12 -0.00 0.32 -0.75 4.18 3.87 3hs8A1 ILE 869 HB 0.02 0.09 0.10 -0.04 1.89 2.07 3hs8A1 ILE 869 HG12 0.05 -0.05 -0.10 -0.04 1.49 1.35 3hs8A1 ILE 869 HG13 0.07 0.12 -0.01 -0.04 1.21 1.35 3hs8A1 ILE 869 HG23 0.09 -0.02 -0.26 -0.04 0.93 0.71 3hs8A1 ILE 869 HD13 -0.23 -0.03 -0.15 -0.04 0.88 0.42 3hs8A1 ILE 870 H 0.04 0.47 -0.19 -0.55 8.25 8.02 3hs8A1 ILE 870 HA 0.04 0.26 0.47 -0.75 4.18 4.20 3hs8A1 ILE 870 HB 0.02 0.05 0.16 -0.04 1.89 2.08 3hs8A1 ILE 870 HG12 0.02 -0.04 0.03 -0.04 1.49 1.46 3hs8A1 ILE 870 HG13 0.03 -0.01 -0.03 -0.04 1.21 1.16 3hs8A1 ILE 870 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 3hs8A1 ILE 870 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.77 3hs8A1 GLY 871 H 0.04 0.64 -0.02 -0.55 8.43 8.54 3hs8A1 GLY 871 HA2 0.02 -0.04 0.41 -0.51 4.01 3.88 3hs8A1 GLY 871 HA3 0.02 0.16 0.39 -0.51 4.01 4.06 3hs8A1 PHE 872 H 0.20 0.43 -0.37 -0.55 8.34 8.05 3hs8A1 PHE 872 HA 0.01 0.13 0.52 -0.75 4.62 4.52 3hs8A1 PHE 872 HB2 0.02 0.08 0.03 -0.04 3.15 3.24 3hs8A1 PHE 872 HB3 0.11 0.07 0.04 -0.04 3.06 3.23 3hs8A1 PHE 872 HD2 0.18 0.01 -0.18 -0.04 7.28 7.25 3hs8A1 PHE 872 HE2 -0.06 -0.07 -0.16 -0.04 7.38 7.05 3hs8A1 PHE 872 HZ -0.10 -0.08 0.01 -0.04 7.32 7.11 3hs8A1 GLY 873 H 0.10 0.38 -0.31 -0.55 8.43 8.05 3hs8A1 GLY 873 HA2 -0.07 0.02 0.24 -0.51 4.01 3.69 3hs8A1 GLY 873 HA3 -0.06 0.26 0.78 -0.51 4.01 4.48 3hs8A1 SER 874 H 0.15 0.27 -0.03 -0.55 8.46 8.30 3hs8A1 SER 874 HA -0.51 0.02 0.42 -0.75 4.49 3.67 3hs8A1 SER 874 HB2 0.44 -0.05 -0.13 -0.04 3.95 4.17 3hs8A1 SER 874 HB3 0.19 0.14 -0.06 -0.04 3.93 4.16 3hs8A1 ALA 875 H -0.09 0.54 0.34 -0.55 8.40 8.64 3hs8A1 ALA 875 HA -0.02 0.12 0.68 -0.75 4.34 4.37 3hs8A1 ALA 875 HB3 -0.01 -0.04 -0.02 -0.04 1.41 1.30 3hs8A1 LEU 876 H 0.01 0.17 0.12 -0.55 8.37 8.12 3hs8A1 LEU 876 HA 0.03 0.28 0.97 -0.75 4.35 4.88 3hs8A1 LEU 876 HB2 0.05 0.07 -0.01 -0.04 1.64 1.71 3hs8A1 LEU 876 HB3 0.03 -0.05 0.17 -0.04 1.64 1.74 3hs8A1 LEU 876 HG 0.06 -0.02 -0.24 -0.04 1.64 1.40 3hs8A1 LEU 876 HD13 0.17 0.04 0.01 -0.04 0.93 1.10 3hs8A1 LEU 876 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 3hs8A1 LEU 877 H -0.04 0.86 0.27 -0.55 8.37 8.91 3hs8A1 LEU 877 HA -0.05 0.06 0.66 -0.75 4.35 4.27 3hs8A1 LEU 877 HB2 -0.25 -0.03 0.07 -0.04 1.64 1.39 3hs8A1 LEU 877 HB3 -0.17 0.02 -0.05 -0.04 1.64 1.40 3hs8A1 LEU 877 HG -0.04 0.01 -0.23 -0.04 1.64 1.34 3hs8A1 LEU 877 HD13 -0.09 0.03 -0.13 -0.04 0.93 0.70 3hs8A1 LEU 877 HD23 -0.01 0.05 -0.10 -0.04 0.89 0.80 3hs8A1 GLU 878 H -0.04 0.18 0.20 -0.55 8.60 8.39 3hs8A1 GLU 878 HA -0.07 0.13 0.69 -0.75 4.29 4.29 3hs8A1 GLU 878 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.09 3hs8A1 GLU 878 HB3 -0.03 0.02 0.07 -0.04 1.99 2.00 3hs8A1 GLU 878 HG2 -0.01 0.04 0.01 -0.04 2.34 2.33 3hs8A1 GLU 878 HG3 -0.01 0.00 0.04 -0.04 2.34 2.34 3hs8A1 GLU 879 H -0.07 0.23 0.16 -0.55 8.60 8.37 3hs8A1 GLU 879 HA -0.05 0.12 0.22 -0.75 4.29 3.82 3hs8A1 GLU 879 HB2 -0.03 0.13 -0.10 -0.04 2.09 2.06 3hs8A1 GLU 879 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.05 3hs8A1 GLU 879 HG2 -0.04 0.05 0.01 -0.04 2.34 2.32 3hs8A1 GLU 879 HG3 -0.03 -0.06 -0.22 -0.04 2.34 1.98 3hs8A1 VAL 880 H -0.12 0.09 -0.39 -0.55 8.24 7.27 3hs8A1 VAL 880 HA -0.02 0.10 0.81 -0.75 4.13 4.27 3hs8A1 VAL 880 HB -0.42 0.03 0.00 -0.04 2.12 1.70 3hs8A1 VAL 880 HG13 -0.81 -0.01 -0.11 -0.04 0.97 -0.01 3hs8A1 VAL 880 HG23 -0.21 -0.00 -0.25 -0.04 0.95 0.45 3hs8A1 ASP 881 H -0.17 0.11 0.03 -0.55 8.40 7.83 3hs8A1 ASP 881 HA 0.05 0.14 0.60 -0.75 4.63 4.66 3hs8A1 ASP 881 HB2 -0.15 0.01 0.01 -0.04 2.71 2.54 3hs8A1 ASP 881 HB3 -0.12 0.15 0.05 -0.04 2.70 2.73 3hs8A1 PRO 882 HA -0.03 0.09 0.28 -0.51 4.44 4.27 3hs8A1 PRO 882 HB2 -0.04 0.00 0.01 -0.04 2.28 2.21 3hs8A1 PRO 882 HB3 -0.03 0.04 0.05 -0.04 2.02 2.04 3hs8A1 PRO 882 HG2 -0.05 -0.01 0.00 -0.04 2.03 1.94 3hs8A1 PRO 882 HG3 -0.07 0.04 0.04 -0.04 2.03 2.01 3hs8A1 PRO 882 HD2 -0.01 0.03 0.20 -0.04 3.68 3.86 3hs8A1 PRO 882 HD3 0.03 0.29 0.21 -0.04 3.65 4.14 3hs8A1 ASN 883 H -0.06 0.05 -0.39 -0.55 8.53 7.58 3hs8A1 ASN 883 HA -0.07 0.16 0.74 -0.75 4.76 4.84 3hs8A1 ASN 883 HB2 -0.06 0.03 0.06 -0.04 2.88 2.87 3hs8A1 ASN 883 HB3 -0.08 -0.02 0.11 -0.04 2.79 2.76 3hs8A1 ASN 883 HD21 -0.06 0.02 0.01 -0.04 7.03 6.95 3hs8A1 ASN 883 HD22 -0.06 0.02 0.01 -0.04 7.74 7.67 3hs8A1 PRO 884 HA -0.13 0.12 0.39 -0.51 4.44 4.32 3hs8A1 PRO 884 HB2 -0.09 0.02 0.03 -0.04 2.28 2.20 3hs8A1 PRO 884 HB3 -0.07 0.03 0.11 -0.04 2.02 2.05 3hs8A1 PRO 884 HG2 -0.08 -0.02 0.06 -0.04 2.03 1.95 3hs8A1 PRO 884 HG3 -0.06 0.04 0.09 -0.04 2.03 2.06 3hs8A1 PRO 884 HD2 -0.07 0.01 0.29 -0.04 3.68 3.88 3hs8A1 PRO 884 HD3 -0.06 0.33 0.24 -0.04 3.65 4.12 3hs8A1 ALA 885 H -0.13 0.01 -0.28 -0.55 8.40 7.45 3hs8A1 ALA 885 HA -0.22 0.06 0.52 -0.75 4.34 3.95 3hs8A1 ALA 885 HB3 -0.12 -0.02 0.06 -0.04 1.41 1.29 3hs8A1 ASN 886 H -0.22 0.25 -0.26 -0.55 8.53 7.75 3hs8A1 ASN 886 HA -0.24 0.18 0.71 -0.75 4.76 4.65 3hs8A1 ASN 886 HB2 -0.14 0.00 0.05 -0.04 2.88 2.75 3hs8A1 ASN 886 HB3 -0.09 0.06 0.09 -0.04 2.79 2.80 3hs8A1 ASN 886 HD21 -0.06 -0.02 -0.01 -0.04 7.03 6.90 3hs8A1 ASN 886 HD22 -0.07 -0.03 0.00 -0.04 7.74 7.60 3hs8A1 PHE 887 H 0.08 0.64 0.43 -0.55 8.34 8.94 3hs8A1 PHE 887 HA -0.07 0.18 0.94 -0.75 4.62 4.91 3hs8A1 PHE 887 HB2 -0.08 -0.08 0.11 -0.04 3.15 3.06 3hs8A1 PHE 887 HB3 -0.05 0.01 -0.01 -0.04 3.06 2.97 3hs8A1 PHE 887 HD2 -0.04 0.04 -0.01 -0.04 7.28 7.23 3hs8A1 PHE 887 HE2 0.02 -0.05 -0.03 -0.04 7.38 7.28 3hs8A1 PHE 887 HZ 0.02 -0.12 -0.02 -0.04 7.32 7.16 3hs8A1 VAL 888 H -0.01 0.27 0.26 -0.55 8.24 8.21 3hs8A1 VAL 888 HA -0.08 0.31 1.12 -0.75 4.13 4.72 3hs8A1 VAL 888 HB -0.34 0.08 0.21 -0.04 2.12 2.02 3hs8A1 VAL 888 HG13 -1.02 0.01 0.00 -0.04 0.97 -0.07 3hs8A1 VAL 888 HG23 -0.32 -0.02 -0.12 -0.04 0.95 0.45 3hs8A1 GLY 889 H 0.08 0.61 0.38 -0.55 8.43 8.95 3hs8A1 GLY 889 HA2 0.04 0.27 1.02 -0.51 4.01 4.84 3hs8A1 GLY 889 HA3 0.12 0.04 0.36 -0.51 4.01 4.02 3hs8A1 ALA 890 H 0.08 0.32 0.32 -0.55 8.40 8.56 3hs8A1 ALA 890 HA 0.26 0.28 0.91 -0.75 4.34 5.04 3hs8A1 ALA 890 HB3 0.22 0.04 0.05 -0.04 1.41 1.67 3hs8A1 GLY 891 H 0.24 0.74 0.43 -0.55 8.43 9.29 3hs8A1 GLY 891 HA2 -0.05 -0.01 0.47 -0.51 4.01 3.91 3hs8A1 GLY 891 HA3 -0.47 0.15 0.48 -0.51 4.01 3.66 3hs8A1 ILE 892 H 0.04 0.62 0.36 -0.55 8.25 8.72 3hs8A1 ILE 892 HA 0.12 0.21 1.00 -0.75 4.18 4.76 3hs8A1 ILE 892 HB -0.01 0.02 0.08 -0.04 1.89 1.94 3hs8A1 ILE 892 HG12 -0.01 -0.04 -0.16 -0.04 1.49 1.24 3hs8A1 ILE 892 HG13 0.04 -0.04 -0.43 -0.04 1.21 0.73 3hs8A1 ILE 892 HG23 -0.40 -0.03 -0.35 -0.04 0.93 0.11 3hs8A1 ILE 892 HD13 0.02 0.00 -0.08 -0.04 0.88 0.78 3hs8A1 ILE 893 H 0.08 0.62 0.28 -0.55 8.25 8.68 3hs8A1 ILE 893 HA 0.23 0.38 0.78 -0.75 4.18 4.82 3hs8A1 ILE 893 HB -0.00 -0.12 0.14 -0.04 1.89 1.87 3hs8A1 ILE 893 HG12 -0.08 -0.04 -0.18 -0.04 1.49 1.14 3hs8A1 ILE 893 HG13 -0.18 -0.09 -0.12 -0.04 1.21 0.78 3hs8A1 ILE 893 HG23 0.04 -0.00 -0.24 -0.04 0.93 0.69 3hs8A1 ILE 893 HD13 -0.17 0.04 -0.28 -0.04 0.88 0.43 3hs8A1 HIS 894 H 0.35 0.80 0.25 -0.55 8.41 9.27 3hs8A1 HIS 894 HA 0.07 0.06 0.89 -0.75 4.63 4.90 3hs8A1 HIS 894 HB2 0.18 0.22 -0.26 -0.04 3.26 3.36 3hs8A1 HIS 894 HB3 0.09 -0.04 -0.07 -0.04 3.20 3.13 3hs8A1 HIS 894 HD2 0.13 0.27 0.02 -0.04 6.97 7.35 3hs8A1 HIS 894 HE1 0.05 -0.02 -0.01 -0.04 7.75 7.73 3hs8A1 THR 895 H 0.05 0.63 0.33 -0.55 8.28 8.74 3hs8A1 THR 895 HA -0.03 0.29 0.65 -0.75 4.39 4.54 3hs8A1 THR 895 HB -0.02 0.11 -0.15 -0.04 4.32 4.22 3hs8A1 THR 895 HG23 0.01 -0.00 -0.31 -0.04 1.22 0.87 3hs8A1 LYS 896 H -0.02 0.37 0.20 -0.55 8.42 8.42 3hs8A1 LYS 896 HA 0.01 0.07 0.53 -0.75 4.32 4.17 3hs8A1 LYS 896 HB2 -0.03 0.09 0.24 -0.04 1.87 2.14 3hs8A1 LYS 896 HB3 -0.01 0.04 0.23 -0.04 1.79 2.01 3hs8A1 LYS 896 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.37 3hs8A1 LYS 896 HG3 0.00 -0.02 0.14 -0.04 1.46 1.54 3hs8A1 LYS 896 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 3hs8A1 LYS 896 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 3hs8A1 LYS 896 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 3hs8A1 LYS 896 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 3hs8A1 THR 897 H 0.00 0.02 -0.14 -0.55 8.28 7.62 3hs8A1 THR 897 HA 0.01 0.24 0.81 -0.75 4.39 4.70 3hs8A1 THR 897 HB 0.00 -0.02 0.09 -0.04 4.32 4.36 3hs8A1 THR 897 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.09 3hs8A1 THR 898 H 0.01 0.15 -0.07 -0.55 8.28 7.82 3hs8A1 THR 898 HA 0.00 0.13 0.46 -0.75 4.39 4.23 3hs8A1 THR 898 HB -0.00 0.10 -0.26 -0.04 4.32 4.12 3hs8A1 THR 898 HG23 -0.01 -0.03 -0.20 -0.04 1.22 0.94 3hs8A1 GLN 899 H -0.02 0.20 0.19 -0.55 8.47 8.30 3hs8A1 GLN 899 HA -0.12 0.31 0.83 -0.75 4.36 4.62 3hs8A1 GLN 899 HB2 -0.04 -0.04 0.13 -0.04 2.15 2.16 3hs8A1 GLN 899 HB3 -0.13 0.00 -0.02 -0.04 2.02 1.83 3hs8A1 GLN 899 HG2 -0.24 0.06 0.01 -0.04 2.40 2.19 3hs8A1 GLN 899 HG3 -0.00 -0.02 -0.13 -0.04 2.39 2.20 3hs8A1 GLN 899 HE21 0.12 -0.01 -0.02 -0.04 6.97 7.01 3hs8A1 GLN 899 HE22 0.18 0.03 -0.03 -0.04 7.69 7.82 3hs8A1 ILE 900 H -0.05 0.74 0.22 -0.55 8.25 8.61 3hs8A1 ILE 900 HA -0.02 0.15 0.99 -0.75 4.18 4.55 3hs8A1 ILE 900 HB -0.02 0.01 0.13 -0.04 1.89 1.97 3hs8A1 ILE 900 HG12 -0.02 -0.03 -0.06 -0.04 1.49 1.33 3hs8A1 ILE 900 HG13 -0.02 0.03 -0.42 -0.04 1.21 0.76 3hs8A1 ILE 900 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 3hs8A1 ILE 900 HD13 -0.02 0.00 -0.11 -0.04 0.88 0.71 3hs8A1 GLY 901 H -0.01 0.14 0.09 -0.55 8.43 8.11 3hs8A1 GLY 901 HA2 0.06 0.18 0.68 -0.51 4.01 4.42 3hs8A1 GLY 901 HA3 0.02 0.02 0.34 -0.51 4.01 3.88 3hs8A1 CYS 902 H 0.18 0.79 0.45 -0.55 8.50 9.38 3hs8A1 CYS 902 HA 0.07 0.23 1.07 -0.75 4.58 5.20 3hs8A1 CYS 902 HB2 0.42 -0.04 -0.02 -0.04 2.97 3.29 3hs8A1 CYS 902 HB3 0.09 0.03 -0.12 -0.04 2.97 2.93 3hs8A1 LEU 903 H 0.13 0.80 0.40 -0.55 8.37 9.16 3hs8A1 LEU 903 HA 0.36 0.22 1.02 -0.75 4.35 5.19 3hs8A1 LEU 903 HB2 0.34 -0.03 0.11 -0.04 1.64 2.02 3hs8A1 LEU 903 HB3 0.52 0.01 0.12 -0.04 1.64 2.24 3hs8A1 LEU 903 HG 0.05 -0.01 -0.19 -0.04 1.64 1.44 3hs8A1 LEU 903 HD13 -0.18 -0.01 -0.19 -0.04 0.93 0.51 3hs8A1 LEU 903 HD23 0.07 0.02 -0.05 -0.04 0.89 0.89 3hs8A1 LEU 904 H 0.42 0.57 0.39 -0.55 8.37 9.21 3hs8A1 LEU 904 HA 0.40 0.35 1.09 -0.75 4.35 5.44 3hs8A1 LEU 904 HB2 0.17 0.04 -0.01 -0.04 1.64 1.80 3hs8A1 LEU 904 HB3 0.23 0.01 -0.26 -0.04 1.64 1.58 3hs8A1 LEU 904 HG 0.22 -0.10 0.02 -0.04 1.64 1.74 3hs8A1 LEU 904 HD13 0.09 0.01 -0.34 -0.04 0.93 0.65 3hs8A1 LEU 904 HD23 0.28 0.02 -0.23 -0.04 0.89 0.92 3hs8A1 ARG 905 H 0.25 0.62 0.41 -0.55 8.46 9.18 3hs8A1 ARG 905 HA 0.01 0.27 1.06 -0.75 4.34 4.93 3hs8A1 ARG 905 HB2 -0.19 -0.01 -0.05 -0.04 1.90 1.61 3hs8A1 ARG 905 HB3 0.10 -0.05 0.16 -0.04 1.80 1.98 3hs8A1 ARG 905 HG2 -0.01 0.01 -0.17 -0.04 1.67 1.46 3hs8A1 ARG 905 HG3 -0.12 0.03 0.05 -0.04 1.67 1.59 3hs8A1 ARG 905 HD2 -0.26 -0.00 -0.05 -0.04 3.22 2.87 3hs8A1 ARG 905 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.09 3hs8A1 LEU 906 H 0.08 0.69 0.33 -0.55 8.37 8.93 3hs8A1 LEU 906 HA 0.05 0.25 1.05 -0.75 4.35 4.95 3hs8A1 LEU 906 HB2 -0.11 0.00 -0.05 -0.04 1.64 1.45 3hs8A1 LEU 906 HB3 0.08 -0.05 0.13 -0.04 1.64 1.76 3hs8A1 LEU 906 HG 0.05 -0.02 -0.31 -0.04 1.64 1.32 3hs8A1 LEU 906 HD13 -0.31 0.02 -0.15 -0.04 0.93 0.45 3hs8A1 LEU 906 HD23 -1.21 0.00 -0.12 -0.04 0.89 -0.48 3hs8A1 GLU 907 H 0.08 0.69 0.26 -0.55 8.60 9.08 3hs8A1 GLU 907 HA 0.03 0.13 0.81 -0.75 4.29 4.51 3hs8A1 GLU 907 HB2 0.02 -0.07 0.25 -0.04 2.09 2.24 3hs8A1 GLU 907 HB3 -0.01 0.02 0.00 -0.04 1.99 1.96 3hs8A1 GLU 907 HG2 -0.01 -0.01 -0.09 -0.04 2.34 2.19 3hs8A1 GLU 907 HG3 0.03 0.01 -0.22 -0.04 2.34 2.11 3hs8A1 PRO 908 HA -0.41 0.19 0.69 -0.51 4.44 4.40 3hs8A1 PRO 908 HB2 -0.15 -0.06 -0.11 -0.04 2.28 1.91 3hs8A1 PRO 908 HB3 -0.02 0.04 0.02 -0.04 2.02 2.02 3hs8A1 PRO 908 HG2 -0.05 -0.10 0.04 -0.04 2.03 1.88 3hs8A1 PRO 908 HG3 0.11 0.18 0.08 -0.04 2.03 2.35 3hs8A1 PRO 908 HD2 -0.03 0.00 0.14 -0.04 3.68 3.75 3hs8A1 PRO 908 HD3 0.21 0.22 0.12 -0.04 3.65 4.16 3hs8A1 ASN 909 H -0.35 0.89 0.29 -0.55 8.53 8.81 3hs8A1 ASN 909 HA -0.11 0.13 0.76 -0.75 4.76 4.78 3hs8A1 ASN 909 HB2 -0.11 0.11 -0.02 -0.04 2.88 2.83 3hs8A1 ASN 909 HB3 -0.15 -0.04 0.17 -0.04 2.79 2.74 3hs8A1 ASN 909 HD21 -0.05 0.02 -0.01 -0.04 7.03 6.95 3hs8A1 ASN 909 HD22 -0.06 0.07 -0.03 -0.04 7.74 7.69 3hs8A1 LEU 910 H -0.09 0.22 0.04 -0.55 8.37 7.99 3hs8A1 LEU 910 HA -0.11 0.13 0.37 -0.75 4.35 3.98 3hs8A1 LEU 910 HB2 -0.06 0.05 0.10 -0.04 1.64 1.69 3hs8A1 LEU 910 HB3 -0.05 -0.04 0.14 -0.04 1.64 1.65 3hs8A1 LEU 910 HG -0.03 0.02 -0.12 -0.04 1.64 1.46 3hs8A1 LEU 910 HD13 -0.03 0.01 0.10 -0.04 0.93 0.98 3hs8A1 LEU 910 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 3hs8A1 GLN 911 H -0.06 0.04 -0.08 -0.55 8.47 7.82 3hs8A1 GLN 911 HA -0.04 0.14 0.32 -0.75 4.36 4.03 3hs8A1 GLN 911 HB2 -0.04 -0.04 0.08 -0.04 2.15 2.11 3hs8A1 GLN 911 HB3 -0.03 0.07 0.04 -0.04 2.02 2.05 3hs8A1 GLN 911 HG2 -0.03 0.04 0.03 -0.04 2.40 2.40 3hs8A1 GLN 911 HG3 -0.03 0.05 0.02 -0.04 2.39 2.38 3hs8A1 GLN 911 HE21 -0.04 0.01 0.03 -0.04 6.97 6.93 3hs8A1 GLN 911 HE22 -0.03 0.05 0.01 -0.04 7.69 7.68 3hs8A1 ALA 912 H -0.07 -0.02 -0.29 -0.55 8.40 7.47 3hs8A1 ALA 912 HA -0.04 0.18 0.57 -0.75 4.34 4.29 3hs8A1 ALA 912 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.32 3hs8A1 GLN 913 H -0.09 0.19 -0.38 -0.55 8.47 7.65 3hs8A1 GLN 913 HA -0.14 0.04 0.36 -0.75 4.36 3.86 3hs8A1 GLN 913 HB2 -0.03 0.13 -0.02 -0.04 2.15 2.19 3hs8A1 GLN 913 HB3 -0.03 -0.02 0.23 -0.04 2.02 2.16 3hs8A1 GLN 913 HG2 -0.03 -0.06 0.08 -0.04 2.40 2.34 3hs8A1 GLN 913 HG3 -0.04 0.11 -0.09 -0.04 2.39 2.33 3hs8A1 GLN 913 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 3hs8A1 GLN 913 HE22 -0.01 0.02 0.01 -0.04 7.69 7.68 3hs8A1 MET 914 H -0.22 0.22 0.10 -0.55 8.47 8.03 3hs8A1 MET 914 HA -0.15 0.24 0.97 -0.75 4.52 4.82 3hs8A1 MET 914 HB2 -0.14 -0.15 -0.02 -0.04 2.15 1.80 3hs8A1 MET 914 HB3 -0.13 0.06 -0.04 -0.04 2.03 1.88 3hs8A1 MET 914 HG2 -0.07 0.12 -0.30 -0.04 2.63 2.34 3hs8A1 MET 914 HG3 -0.05 -0.06 -0.11 -0.04 2.56 2.30 3hs8A1 MET 914 HE3 -0.01 -0.02 -0.19 -0.04 2.10 1.84 3hs8A1 TYR 915 H -0.42 0.80 0.37 -0.55 8.29 8.49 3hs8A1 TYR 915 HA -0.24 0.23 0.81 -0.75 4.56 4.61 3hs8A1 TYR 915 HB2 -1.52 0.01 0.01 -0.04 3.06 1.53 3hs8A1 TYR 915 HB3 -0.42 -0.01 -0.15 -0.04 2.98 2.37 3hs8A1 TYR 915 HD2 -0.24 0.00 -0.27 -0.04 7.15 6.60 3hs8A1 TYR 915 HE2 -0.00 0.07 -0.11 -0.04 6.85 6.76 3hs8A1 ARG 916 H -0.01 0.64 0.26 -0.55 8.46 8.79 3hs8A1 ARG 916 HA 0.03 0.28 0.90 -0.75 4.34 4.79 3hs8A1 ARG 916 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 3hs8A1 ARG 916 HB3 0.02 -0.04 0.16 -0.04 1.80 1.91 3hs8A1 ARG 916 HG2 0.08 -0.01 -0.25 -0.04 1.67 1.45 3hs8A1 ARG 916 HG3 0.07 0.05 -0.09 -0.04 1.67 1.66 3hs8A1 ARG 916 HD2 0.06 -0.00 -0.10 -0.04 3.22 3.15 3hs8A1 ARG 916 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.14 3hs8A1 LEU 917 H 0.18 0.71 0.30 -0.55 8.37 9.02 3hs8A1 LEU 917 HA 0.11 0.28 1.10 -0.75 4.35 5.09 3hs8A1 LEU 917 HB2 0.26 -0.03 -0.01 -0.04 1.64 1.81 3hs8A1 LEU 917 HB3 0.27 -0.00 0.16 -0.04 1.64 2.02 3hs8A1 LEU 917 HG 0.10 -0.01 -0.32 -0.04 1.64 1.37 3hs8A1 LEU 917 HD13 0.05 0.03 -0.10 -0.04 0.93 0.86 3hs8A1 LEU 917 HD23 0.05 0.01 -0.14 -0.04 0.89 0.77 3hs8A1 THR 918 H 0.16 0.65 0.40 -0.55 8.28 8.94 3hs8A1 THR 918 HA 0.15 0.25 1.12 -0.75 4.39 5.15 3hs8A1 THR 918 HB 0.41 -0.07 0.12 -0.04 4.32 4.74 3hs8A1 THR 918 HG23 0.28 0.00 -0.19 -0.04 1.22 1.27 3hs8A1 LEU 919 H 0.10 0.71 0.34 -0.55 8.37 8.98 3hs8A1 LEU 919 HA 0.19 0.29 1.22 -0.75 4.35 5.30 3hs8A1 LEU 919 HB2 0.06 0.04 0.13 -0.04 1.64 1.82 3hs8A1 LEU 919 HB3 0.04 -0.03 0.01 -0.04 1.64 1.61 3hs8A1 LEU 919 HG 0.14 0.06 -0.04 -0.04 1.64 1.75 3hs8A1 LEU 919 HD13 0.04 -0.03 -0.28 -0.04 0.93 0.62 3hs8A1 LEU 919 HD23 0.06 -0.01 -0.19 -0.04 0.89 0.72 3hs8A1 ARG 920 H 0.06 0.64 0.32 -0.55 8.46 8.92 3hs8A1 ARG 920 HA -0.19 0.42 1.10 -0.75 4.34 4.92 3hs8A1 ARG 920 HB2 -0.73 -0.08 0.12 -0.04 1.90 1.17 3hs8A1 ARG 920 HB3 -0.49 0.04 0.02 -0.04 1.80 1.32 3hs8A1 ARG 920 HG2 -0.45 0.04 -0.14 -0.04 1.67 1.07 3hs8A1 ARG 920 HG3 -0.77 -0.13 -0.25 -0.04 1.67 0.48 3hs8A1 ARG 920 HD2 -3.24 -0.11 -0.05 -0.04 3.22 -0.22 3hs8A1 ARG 920 HD3 -0.99 0.28 0.04 -0.04 3.22 2.51 3hs8A1 THR 921 H -0.10 0.66 0.34 -0.55 8.28 8.63 3hs8A1 THR 921 HA -0.05 0.33 0.76 -0.75 4.39 4.68 3hs8A1 THR 921 HB -0.03 0.10 0.06 -0.04 4.32 4.42 3hs8A1 THR 921 HG23 -0.03 0.03 -0.32 -0.04 1.22 0.86 3hs8A1 SER 922 H -0.04 0.25 0.17 -0.55 8.46 8.29 3hs8A1 SER 922 HA -0.06 0.12 0.31 -0.75 4.49 4.11 3hs8A1 SER 922 HB2 -0.03 0.01 0.18 -0.04 3.95 4.06 3hs8A1 SER 922 HB3 -0.04 0.04 0.14 -0.04 3.93 4.03 3hs8A1 LYS 923 H -0.04 0.10 -0.51 -0.55 8.42 7.42 3hs8A1 LYS 923 HA -0.03 0.24 0.98 -0.75 4.32 4.76 3hs8A1 LYS 923 HB2 -0.03 0.10 -0.10 -0.04 1.87 1.80 3hs8A1 LYS 923 HB3 -0.03 -0.08 0.06 -0.04 1.79 1.69 3hs8A1 LYS 923 HG2 -0.03 -0.29 -0.14 -0.04 1.46 0.97 3hs8A1 LYS 923 HG3 -0.02 0.09 0.05 -0.04 1.46 1.54 3hs8A1 LYS 923 HD2 -0.02 0.09 -0.03 -0.04 1.69 1.69 3hs8A1 LYS 923 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 3hs8A1 LYS 923 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 3hs8A1 LYS 923 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 3hs8A1 ASP 924 H -0.03 0.20 0.08 -0.55 8.40 8.10 3hs8A1 ASP 924 HA -0.03 0.30 0.27 -0.75 4.63 4.41 3hs8A1 ASP 924 HB2 -0.02 0.03 0.04 -0.04 2.71 2.72 3hs8A1 ASP 924 HB3 -0.03 0.13 0.13 -0.04 2.70 2.88 3hs8A1 THR 925 H -0.02 0.07 -0.19 -0.55 8.28 7.59 3hs8A1 THR 925 HA -0.02 0.10 0.32 -0.75 4.39 4.03 3hs8A1 THR 925 HB -0.02 0.02 -0.05 -0.04 4.32 4.23 3hs8A1 THR 925 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 3hs8A1 VAL 926 H -0.04 0.13 -0.30 -0.55 8.24 7.48 3hs8A1 VAL 926 HA -0.08 0.05 0.56 -0.75 4.13 3.90 3hs8A1 VAL 926 HB -0.05 0.06 0.05 -0.04 2.12 2.14 3hs8A1 VAL 926 HG13 -0.10 0.02 -0.17 -0.04 0.97 0.67 3hs8A1 VAL 926 HG23 -0.05 -0.02 -0.04 -0.04 0.95 0.80 3hs8A1 SER 927 H -0.04 0.52 -0.08 -0.55 8.46 8.31 3hs8A1 SER 927 HA -0.03 0.01 0.33 -0.75 4.49 4.05 3hs8A1 SER 927 HB2 -0.03 0.10 0.01 -0.04 3.95 3.98 3hs8A1 SER 927 HB3 -0.03 0.07 -0.01 -0.04 3.93 3.92 3hs8A1 GLN 928 H -0.03 0.49 -0.25 -0.55 8.47 8.14 3hs8A1 GLN 928 HA -0.01 0.05 0.34 -0.75 4.36 3.99 3hs8A1 GLN 928 HB2 -0.01 0.05 0.05 -0.04 2.15 2.19 3hs8A1 GLN 928 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 3hs8A1 GLN 928 HG2 -0.01 -0.04 -0.04 -0.04 2.40 2.27 3hs8A1 GLN 928 HG3 -0.01 -0.01 -0.26 -0.04 2.39 2.07 3hs8A1 GLN 928 HE21 -0.00 0.02 -0.04 -0.04 6.97 6.90 3hs8A1 GLN 928 HE22 -0.01 -0.02 -0.11 -0.04 7.69 7.52 3hs8A1 ARG 929 H -0.04 0.49 -0.10 -0.55 8.46 8.26 3hs8A1 ARG 929 HA -0.03 0.01 0.33 -0.75 4.34 3.90 3hs8A1 ARG 929 HB2 -0.07 -0.00 0.10 -0.04 1.90 1.89 3hs8A1 ARG 929 HB3 -0.10 0.02 0.16 -0.04 1.80 1.84 3hs8A1 ARG 929 HG2 -0.19 0.17 0.09 -0.04 1.67 1.71 3hs8A1 ARG 929 HG3 -0.12 -0.06 -0.09 -0.04 1.67 1.36 3hs8A1 ARG 929 HD2 -0.03 -0.05 0.12 -0.04 3.22 3.22 3hs8A1 ARG 929 HD3 -0.04 -0.06 0.07 -0.04 3.22 3.15 3hs8A1 LEU 930 H -0.04 0.66 -0.16 -0.55 8.37 8.27 3hs8A1 LEU 930 HA 0.12 -0.02 0.34 -0.75 4.35 4.04 3hs8A1 LEU 930 HB2 -0.03 0.13 0.02 -0.04 1.64 1.72 3hs8A1 LEU 930 HB3 0.08 -0.02 -0.09 -0.04 1.64 1.56 3hs8A1 LEU 930 HG -0.14 0.04 -0.01 -0.04 1.64 1.48 3hs8A1 LEU 930 HD13 -0.41 -0.01 -0.19 -0.04 0.93 0.29 3hs8A1 LEU 930 HD23 -0.24 -0.00 -0.15 -0.04 0.89 0.46 3hs8A1 CYS 931 H -0.00 0.51 -0.31 -0.55 8.50 8.15 3hs8A1 CYS 931 HA -0.01 -0.02 0.30 -0.75 4.58 4.09 3hs8A1 CYS 931 HB2 0.02 0.16 0.10 -0.04 2.97 3.21 3hs8A1 CYS 931 HB3 0.00 0.06 0.07 -0.04 2.97 3.07 3hs8A1 GLU 932 H -0.02 0.56 -0.15 -0.55 8.60 8.44 3hs8A1 GLU 932 HA -0.06 0.03 0.36 -0.75 4.29 3.86 3hs8A1 GLU 932 HB2 -0.02 -0.04 0.04 -0.04 2.09 2.02 3hs8A1 GLU 932 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 3hs8A1 GLU 932 HG2 -0.01 0.24 0.23 -0.04 2.34 2.75 3hs8A1 GLU 932 HG3 -0.01 0.06 0.08 -0.04 2.34 2.42 3hs8A1 LEU 933 H 0.01 0.53 -0.13 -0.55 8.37 8.24 3hs8A1 LEU 933 HA -0.00 0.02 0.38 -0.75 4.35 3.99 3hs8A1 LEU 933 HB2 0.20 0.08 0.15 -0.04 1.64 2.03 3hs8A1 LEU 933 HB3 0.26 0.00 -0.07 -0.04 1.64 1.80 3hs8A1 LEU 933 HG 0.02 0.05 0.06 -0.04 1.64 1.72 3hs8A1 LEU 933 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.80 3hs8A1 LEU 933 HD23 0.02 0.00 -0.00 -0.04 0.89 0.87 3hs8A1 LEU 934 H -0.10 0.62 -0.13 -0.55 8.37 8.22 3hs8A1 LEU 934 HA -0.42 0.08 0.37 -0.75 4.35 3.63 3hs8A1 LEU 934 HB2 -1.08 0.04 0.01 -0.04 1.64 0.57 3hs8A1 LEU 934 HB3 -0.24 0.03 0.01 -0.04 1.64 1.39 3hs8A1 LEU 934 HG 0.12 -0.05 -0.23 -0.04 1.64 1.43 3hs8A1 LEU 934 HD13 -0.70 -0.00 -0.10 -0.04 0.93 0.09 3hs8A1 LEU 934 HD23 -0.24 -0.01 -0.17 -0.04 0.89 0.43 3hs8A1 SER 935 H -0.14 0.68 -0.12 -0.55 8.46 8.33 3hs8A1 SER 935 HA -0.33 -0.05 0.33 -0.75 4.49 3.69 3hs8A1 SER 935 HB2 -0.26 0.12 0.05 -0.04 3.95 3.81 3hs8A1 SER 935 HB3 -0.77 -0.09 -0.06 -0.04 3.93 2.97 3hs8A1 GLU 936 H -0.20 0.35 -0.64 -0.55 8.60 7.56 3hs8A1 GLU 936 HA -0.19 0.01 0.29 -0.75 4.29 3.65 3hs8A1 GLU 936 HB2 -0.11 0.07 0.08 -0.04 2.09 2.09 3hs8A1 GLU 936 HB3 -0.11 0.20 0.08 -0.04 1.99 2.12 3hs8A1 GLU 936 HG2 -0.04 -0.04 0.03 -0.04 2.34 2.25 3hs8A1 GLU 936 HG3 -0.06 0.00 0.06 -0.04 2.34 2.31 3hs8A1 GLN 937 H -0.34 0.47 -0.48 -0.55 8.47 7.58 3hs8A1 GLN 937 HA -0.21 0.11 0.39 -0.75 4.36 3.89 3hs8A1 GLN 937 HB2 -1.23 0.09 -0.04 -0.04 2.15 0.92 3hs8A1 GLN 937 HB3 -0.63 -0.08 0.04 -0.04 2.02 1.32 3hs8A1 GLN 937 HG2 -0.31 0.17 0.06 -0.04 2.40 2.29 3hs8A1 GLN 937 HG3 -0.27 -0.04 -0.08 -0.04 2.39 1.97 3hs8A1 GLN 937 HE21 -0.09 -0.01 -0.08 -0.04 6.97 6.75 3hs8A1 GLN 937 HE22 -0.12 0.47 0.02 -0.04 7.69 8.01 3hs8A1 PHE 938 H -0.05 0.30 -0.34 -0.55 8.34 7.70 3hs8A1 PHE 938 HA 0.13 0.27 0.72 -0.75 4.62 4.99 3hs8A1 PHE 938 HB2 -0.03 0.08 -0.03 -0.04 3.15 3.13 3hs8A1 PHE 938 HB3 -0.44 -0.04 -0.04 -0.04 3.06 2.50 3hs8A1 PHE 938 HD2 -0.15 0.02 -0.11 -0.04 7.28 7.01 3hs8A1 PHE 938 HE2 -0.24 0.01 -0.10 -0.04 7.38 7.00 3hs8A1 PHE 938 HZ -0.24 -0.01 -0.17 -0.04 7.32 6.86