============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 19 0.840 10.840 6.120 71.808 -99.200 -91.000 HIS 22 0.900 9.906 6.741 59.876 -99.200 -91.000 TRP 51 1.040 27.332 11.608 77.809 -99.200 -91.000 TRP6 51 1.020 29.099 11.828 76.247 -99.200 -91.000 PHE 58 1.000 33.066 18.492 76.746 -99.200 -91.000 HIS 62 0.900 37.821 29.219 76.446 -99.200 -91.000 TYR 72 0.840 37.173 20.041 65.530 -99.200 -91.000 TRP 74 1.040 28.171 16.648 64.357 -99.200 -91.000 TRP6 74 1.020 26.645 15.633 62.864 -99.200 -91.000 PHE 80 1.000 31.993 3.670 69.901 -99.200 -91.000 TRP 84 1.040 25.652 -0.144 73.642 -99.200 -91.000 TRP6 84 1.020 27.261 -1.741 74.334 -99.200 -91.000 TYR 87 0.840 27.381 -5.921 71.220 -99.200 -91.000 HIS 89 0.900 18.118 -2.200 72.261 -99.200 -91.000 TYR 96 0.840 16.736 -0.352 68.533 -99.200 -91.000 PHE 97 1.000 20.095 4.524 61.327 -99.200 -91.000 PHE 113 1.000 20.444 5.661 54.276 -99.200 -91.000 TYR 114 0.840 22.738 -2.434 50.834 -99.200 -91.000 TRP 121 1.040 24.722 -3.766 59.596 -99.200 -91.000 TRP6 121 1.020 22.931 -3.533 58.068 -99.200 -91.000 PHE 127 1.000 30.556 -1.391 69.170 -99.200 -91.000 PHE 137 1.000 28.682 2.511 73.799 -99.200 -91.000 PHE 160 1.000 41.973 16.863 74.273 -99.200 -91.000 TYR 167 0.840 36.687 10.313 80.889 -99.200 -91.000 PHE 189 1.000 44.934 0.760 75.791 -99.200 -91.000 TYR 190 0.840 47.001 -3.353 68.028 -99.200 -91.000 HIS 200 0.900 40.158 9.876 63.924 -99.200 -91.000 HIS 207 0.900 32.374 14.016 59.763 -99.200 -91.000 TYR 209 0.840 24.746 9.699 51.674 -99.200 -91.000 PHE 214 1.000 23.586 21.996 55.401 -99.200 -91.000 PHE 224 1.000 20.727 17.861 56.023 -99.200 -91.000 PHE 249 1.000 43.769 5.838 71.856 -99.200 -91.000 HIS 250 0.900 47.269 1.223 68.360 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a28A1 GLN 682 HA 0.00 -0.02 0.19 -0.75 4.36 3.78 1a28A1 LEU 683 H 0.01 0.05 0.11 -0.55 8.37 7.99 1a28A1 LEU 683 HA 0.00 0.17 0.74 -0.75 4.35 4.51 1a28A1 LEU 683 HB2 0.01 -0.03 0.09 -0.04 1.64 1.66 1a28A1 LEU 683 HB3 0.01 0.03 0.05 -0.04 1.64 1.69 1a28A1 LEU 683 HG 0.00 -0.05 -0.02 -0.04 1.64 1.53 1a28A1 LEU 683 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 1a28A1 LEU 683 HD23 0.00 0.02 -0.05 -0.04 0.89 0.82 1a28A1 ILE 684 H 0.01 0.04 0.01 -0.55 8.25 7.76 1a28A1 ILE 684 HA 0.01 0.11 0.51 -0.75 4.18 4.05 1a28A1 ILE 684 HB 0.01 0.02 0.08 -0.04 1.89 1.96 1a28A1 ILE 684 HG12 0.01 -0.07 0.07 -0.04 1.49 1.46 1a28A1 ILE 684 HG13 0.02 0.01 0.02 -0.04 1.21 1.21 1a28A1 ILE 684 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 1a28A1 ILE 684 HD13 0.02 0.01 -0.03 -0.04 0.88 0.83 1a28A1 PRO 685 HA -0.00 0.18 0.38 -0.51 4.44 4.48 1a28A1 PRO 685 HB2 -0.00 -0.18 0.06 -0.04 2.28 2.12 1a28A1 PRO 685 HB3 -0.01 0.04 0.11 -0.04 2.02 2.11 1a28A1 PRO 685 HG2 0.00 0.00 0.02 -0.04 2.03 2.02 1a28A1 PRO 685 HG3 -0.00 0.16 0.08 -0.04 2.03 2.22 1a28A1 PRO 685 HD2 0.01 -0.03 0.16 -0.04 3.68 3.78 1a28A1 PRO 685 HD3 0.01 0.30 0.33 -0.04 3.65 4.24 1a28A1 PRO 686 HA 0.00 0.12 0.42 -0.51 4.44 4.48 1a28A1 PRO 686 HB2 -0.02 -0.03 0.10 -0.04 2.28 2.29 1a28A1 PRO 686 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 1a28A1 PRO 686 HG2 -0.01 0.05 0.09 -0.04 2.03 2.11 1a28A1 PRO 686 HG3 -0.00 0.13 0.09 -0.04 2.03 2.20 1a28A1 PRO 686 HD2 -0.02 0.04 0.20 -0.04 3.68 3.86 1a28A1 PRO 686 HD3 -0.01 0.22 0.21 -0.04 3.65 4.03 1a28A1 LEU 687 H -0.02 0.15 -0.10 -0.55 8.37 7.86 1a28A1 LEU 687 HA -0.00 0.10 0.41 -0.75 4.35 4.10 1a28A1 LEU 687 HB2 -0.07 0.02 0.08 -0.04 1.64 1.63 1a28A1 LEU 687 HB3 -0.05 -0.01 0.03 -0.04 1.64 1.57 1a28A1 LEU 687 HG 0.01 0.01 -0.18 -0.04 1.64 1.44 1a28A1 LEU 687 HD13 0.01 0.00 0.08 -0.04 0.93 0.98 1a28A1 LEU 687 HD23 -0.42 0.01 -0.05 -0.04 0.89 0.39 1a28A1 ILE 688 H 0.01 0.15 -0.37 -0.55 8.25 7.48 1a28A1 ILE 688 HA 0.04 0.08 0.46 -0.75 4.18 4.00 1a28A1 ILE 688 HB 0.01 0.17 0.05 -0.04 1.89 2.08 1a28A1 ILE 688 HG12 0.03 0.03 -0.01 -0.04 1.49 1.50 1a28A1 ILE 688 HG13 0.01 -0.11 -0.02 -0.04 1.21 1.05 1a28A1 ILE 688 HG23 0.02 -0.00 -0.09 -0.04 0.93 0.81 1a28A1 ILE 688 HD13 0.01 0.03 0.01 -0.04 0.88 0.88 1a28A1 ASN 689 H 0.02 0.50 -0.15 -0.55 8.53 8.35 1a28A1 ASN 689 HA 0.03 0.01 0.39 -0.75 4.76 4.43 1a28A1 ASN 689 HB2 0.01 0.11 0.11 -0.04 2.88 3.08 1a28A1 ASN 689 HB3 0.02 -0.03 -0.02 -0.04 2.79 2.72 1a28A1 ASN 689 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 1a28A1 ASN 689 HD22 0.01 -0.01 -0.08 -0.04 7.74 7.62 1a28A1 LEU 690 H 0.03 0.44 -0.27 -0.55 8.37 8.02 1a28A1 LEU 690 HA 0.03 0.03 0.41 -0.75 4.35 4.06 1a28A1 LEU 690 HB2 0.02 0.01 0.10 -0.04 1.64 1.73 1a28A1 LEU 690 HB3 0.03 0.11 0.17 -0.04 1.64 1.91 1a28A1 LEU 690 HG 0.03 -0.02 0.04 -0.04 1.64 1.64 1a28A1 LEU 690 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1a28A1 LEU 690 HD23 0.03 0.03 -0.21 -0.04 0.89 0.70 1a28A1 LEU 691 H 0.06 0.47 -0.14 -0.55 8.37 8.22 1a28A1 LEU 691 HA 0.13 0.04 0.34 -0.75 4.35 4.11 1a28A1 LEU 691 HB2 0.07 0.07 0.11 -0.04 1.64 1.85 1a28A1 LEU 691 HB3 0.12 -0.03 -0.03 -0.04 1.64 1.66 1a28A1 LEU 691 HG 0.12 0.30 0.09 -0.04 1.64 2.11 1a28A1 LEU 691 HD13 0.16 -0.01 -0.17 -0.04 0.93 0.87 1a28A1 LEU 691 HD23 0.16 -0.01 -0.02 -0.04 0.89 0.99 1a28A1 MET 692 H 0.05 0.50 -0.25 -0.55 8.47 8.22 1a28A1 MET 692 HA 0.05 -0.01 0.43 -0.75 4.52 4.24 1a28A1 MET 692 HB2 0.03 -0.04 0.08 -0.04 2.15 2.18 1a28A1 MET 692 HB3 0.04 0.15 0.15 -0.04 2.03 2.34 1a28A1 MET 692 HG2 0.03 -0.07 -0.02 -0.04 2.63 2.53 1a28A1 MET 692 HG3 0.04 0.04 -0.16 -0.04 2.56 2.44 1a28A1 MET 692 HE3 0.05 0.02 0.09 -0.04 2.10 2.22 1a28A1 SER 693 H 0.06 0.48 -0.20 -0.55 8.46 8.24 1a28A1 SER 693 HA 0.05 -0.01 0.37 -0.75 4.49 4.15 1a28A1 SER 693 HB2 0.04 -0.10 0.06 -0.04 3.95 3.92 1a28A1 SER 693 HB3 0.04 -0.03 0.11 -0.04 3.93 4.01 1a28A1 ILE 694 H 0.11 0.38 -0.24 -0.55 8.25 7.96 1a28A1 ILE 694 HA 0.12 0.14 0.76 -0.75 4.18 4.44 1a28A1 ILE 694 HB 0.17 -0.07 0.10 -0.04 1.89 2.04 1a28A1 ILE 694 HG12 0.13 0.12 0.02 -0.04 1.49 1.72 1a28A1 ILE 694 HG13 0.36 0.07 -0.22 -0.04 1.21 1.38 1a28A1 ILE 694 HG23 0.05 0.02 -0.06 -0.04 0.93 0.90 1a28A1 ILE 694 HD13 -0.13 0.01 -0.18 -0.04 0.88 0.54 1a28A1 GLU 695 H 0.12 0.31 -0.41 -0.55 8.60 8.07 1a28A1 GLU 695 HA 0.03 -0.02 0.43 -0.75 4.29 3.97 1a28A1 GLU 695 HB2 0.05 0.06 0.15 -0.04 2.09 2.31 1a28A1 GLU 695 HB3 0.05 0.04 0.10 -0.04 1.99 2.15 1a28A1 GLU 695 HG2 0.03 -0.11 -0.01 -0.04 2.34 2.21 1a28A1 GLU 695 HG3 -0.00 0.14 -0.08 -0.04 2.34 2.35 1a28A1 PRO 696 HA 0.07 0.03 0.44 -0.51 4.44 4.47 1a28A1 PRO 696 HB2 0.03 0.08 -0.01 -0.04 2.28 2.35 1a28A1 PRO 696 HB3 0.06 0.01 0.11 -0.04 2.02 2.17 1a28A1 PRO 696 HG2 -0.05 -0.01 -0.01 -0.04 2.03 1.91 1a28A1 PRO 696 HG3 -0.10 -0.03 -0.00 -0.04 2.03 1.85 1a28A1 PRO 696 HD2 -0.24 0.01 0.22 -0.04 3.68 3.63 1a28A1 PRO 696 HD3 -0.04 0.18 0.20 -0.04 3.65 3.95 1a28A1 ASP 697 H 0.06 0.04 0.13 -0.55 8.40 8.08 1a28A1 ASP 697 HA 0.05 0.07 0.46 -0.75 4.63 4.46 1a28A1 ASP 697 HB2 0.06 0.02 0.12 -0.04 2.71 2.87 1a28A1 ASP 697 HB3 0.07 -0.01 0.04 -0.04 2.70 2.76 1a28A1 VAL 698 H 0.04 0.06 0.12 -0.55 8.24 7.90 1a28A1 VAL 698 HA 0.00 0.07 0.29 -0.75 4.13 3.74 1a28A1 VAL 698 HB -0.01 0.02 0.11 -0.04 2.12 2.20 1a28A1 VAL 698 HG13 -0.17 -0.03 -0.11 -0.04 0.97 0.63 1a28A1 VAL 698 HG23 -0.08 0.03 -0.01 -0.04 0.95 0.84 1a28A1 ILE 699 H -0.03 0.16 0.17 -0.55 8.25 7.99 1a28A1 ILE 699 HA 0.05 0.14 0.84 -0.75 4.18 4.46 1a28A1 ILE 699 HB 0.02 -0.01 0.08 -0.04 1.89 1.94 1a28A1 ILE 699 HG12 0.03 0.06 -0.03 -0.04 1.49 1.50 1a28A1 ILE 699 HG13 0.04 -0.03 -0.06 -0.04 1.21 1.12 1a28A1 ILE 699 HG23 0.06 0.01 -0.16 -0.04 0.93 0.80 1a28A1 ILE 699 HD13 0.06 0.02 -0.09 -0.04 0.88 0.82 1a28A1 TYR 700 H 0.23 0.18 0.15 -0.55 8.29 8.30 1a28A1 TYR 700 HA 0.02 0.03 0.74 -0.75 4.56 4.60 1a28A1 TYR 700 HB2 0.02 0.08 0.08 -0.04 3.06 3.20 1a28A1 TYR 700 HB3 0.01 -0.17 0.05 -0.04 2.98 2.83 1a28A1 TYR 700 HD2 0.01 -0.03 0.00 -0.04 7.15 7.09 1a28A1 TYR 700 HE2 0.01 0.05 -0.07 -0.04 6.85 6.80 1a28A1 ALA 701 H 0.11 0.01 0.10 -0.55 8.40 8.08 1a28A1 ALA 701 HA 0.07 0.22 0.57 -0.75 4.34 4.44 1a28A1 ALA 701 HB3 0.05 0.02 -0.02 -0.04 1.41 1.42 1a28A1 GLY 702 H 0.15 -0.02 -0.11 -0.55 8.43 7.89 1a28A1 GLY 702 HA2 0.05 0.04 0.23 -0.51 4.01 3.81 1a28A1 GLY 702 HA3 0.04 0.13 0.45 -0.51 4.01 4.13 1a28A1 HIS 703 H 0.15 -0.09 -0.17 -0.55 8.41 7.76 1a28A1 HIS 703 HA -0.02 0.10 0.50 -0.75 4.63 4.46 1a28A1 HIS 703 HB2 -0.02 -0.01 -0.08 -0.04 3.26 3.11 1a28A1 HIS 703 HB3 -0.01 0.15 -0.01 -0.04 3.20 3.29 1a28A1 HIS 703 HD2 -0.02 0.10 -0.46 -0.04 6.97 6.54 1a28A1 HIS 703 HE1 -0.05 -0.02 -0.03 -0.04 7.75 7.61 1a28A1 ASP 704 H -0.64 0.10 0.13 -0.55 8.40 7.44 1a28A1 ASP 704 HA -0.11 0.11 0.37 -0.75 4.63 4.25 1a28A1 ASN 705 H -0.14 0.09 -0.02 -0.55 8.53 7.92 1a28A1 ASN 705 HA 0.23 0.03 0.36 -0.75 4.76 4.63 1a28A1 THR 706 H 0.01 0.44 -0.34 -0.55 8.28 7.84 1a28A1 THR 706 HA 0.01 0.06 0.33 -0.75 4.39 4.04 1a28A1 LYS 707 H -0.02 -0.10 -0.55 -0.55 8.42 7.19 1a28A1 LYS 707 HA -0.01 0.24 0.81 -0.75 4.32 4.61 1a28A1 PRO 708 HA 0.02 0.07 0.50 -0.51 4.44 4.52 1a28A1 PRO 708 HB2 0.00 -0.03 0.11 -0.04 2.28 2.32 1a28A1 PRO 708 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1a28A1 PRO 708 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 1a28A1 PRO 708 HG3 0.00 0.10 0.06 -0.04 2.03 2.14 1a28A1 PRO 708 HD2 -0.01 0.06 0.18 -0.04 3.68 3.87 1a28A1 PRO 708 HD3 -0.00 0.16 0.24 -0.04 3.65 4.00 1a28A1 ASP 709 H 0.04 0.19 0.21 -0.55 8.40 8.29 1a28A1 ASP 709 HA 0.04 -0.03 0.43 -0.75 4.63 4.32 1a28A1 ASP 709 HB2 0.04 0.01 0.19 -0.04 2.71 2.91 1a28A1 ASP 709 HB3 0.06 -0.00 0.03 -0.04 2.70 2.75 1a28A1 THR 710 H -0.00 0.07 0.26 -0.55 8.28 8.06 1a28A1 THR 710 HA 0.00 0.23 0.75 -0.75 4.39 4.62 1a28A1 THR 710 HB -0.01 -0.03 0.20 -0.04 4.32 4.44 1a28A1 THR 710 HG23 -0.01 0.08 0.05 -0.04 1.22 1.31 1a28A1 SER 711 H -0.01 0.21 0.21 -0.55 8.46 8.32 1a28A1 SER 711 HA -0.07 0.12 0.47 -0.75 4.49 4.25 1a28A1 SER 711 HB2 -0.01 0.04 0.18 -0.04 3.95 4.13 1a28A1 SER 711 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 1a28A1 SER 712 H -0.03 0.11 -0.03 -0.55 8.46 7.97 1a28A1 SER 712 HA -0.06 0.09 0.44 -0.75 4.49 4.20 1a28A1 SER 712 HB2 -0.03 0.26 -0.03 -0.04 3.95 4.11 1a28A1 SER 712 HB3 -0.02 0.10 0.14 -0.04 3.93 4.11 1a28A1 SER 713 H -0.04 0.01 -0.26 -0.55 8.46 7.62 1a28A1 SER 713 HA -0.05 0.14 0.50 -0.75 4.49 4.33 1a28A1 SER 713 HB2 -0.05 0.04 0.09 -0.04 3.95 3.99 1a28A1 SER 713 HB3 -0.03 0.03 0.14 -0.04 3.93 4.03 1a28A1 LEU 714 H -0.06 0.56 -0.17 -0.55 8.37 8.15 1a28A1 LEU 714 HA -0.03 0.01 0.40 -0.75 4.35 3.98 1a28A1 LEU 714 HB2 -0.07 0.04 0.07 -0.04 1.64 1.64 1a28A1 LEU 714 HB3 -0.20 0.14 0.21 -0.04 1.64 1.75 1a28A1 LEU 714 HG -0.40 -0.01 -0.21 -0.04 1.64 0.98 1a28A1 LEU 714 HD13 -0.17 -0.02 -0.00 -0.04 0.93 0.70 1a28A1 LEU 714 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1a28A1 LEU 715 H -0.20 0.51 -0.07 -0.55 8.37 8.06 1a28A1 LEU 715 HA -0.27 0.01 0.41 -0.75 4.35 3.75 1a28A1 LEU 715 HB2 -0.14 0.09 0.12 -0.04 1.64 1.67 1a28A1 LEU 715 HB3 -0.14 -0.00 -0.01 -0.04 1.64 1.44 1a28A1 LEU 715 HG -0.35 0.18 0.12 -0.04 1.64 1.54 1a28A1 LEU 715 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1a28A1 LEU 715 HD23 -0.51 -0.02 -0.03 -0.04 0.89 0.30 1a28A1 THR 716 H -0.12 0.53 -0.20 -0.55 8.28 7.94 1a28A1 THR 716 HA -0.18 0.14 0.51 -0.75 4.39 4.11 1a28A1 THR 716 HB -0.07 0.09 0.25 -0.04 4.32 4.56 1a28A1 THR 716 HG23 -0.06 -0.00 -0.05 -0.04 1.22 1.07 1a28A1 SER 717 H -0.06 0.60 -0.12 -0.55 8.46 8.33 1a28A1 SER 717 HA -0.02 0.05 0.51 -0.75 4.49 4.28 1a28A1 SER 717 HB2 0.08 0.13 0.17 -0.04 3.95 4.28 1a28A1 SER 717 HB3 0.15 -0.09 -0.00 -0.04 3.93 3.95 1a28A1 LEU 718 H -0.13 0.56 -0.11 -0.55 8.37 8.14 1a28A1 LEU 718 HA -0.10 0.02 0.51 -0.75 4.35 4.02 1a28A1 LEU 718 HB2 -0.17 0.10 0.14 -0.04 1.64 1.67 1a28A1 LEU 718 HB3 -0.12 -0.04 0.02 -0.04 1.64 1.45 1a28A1 LEU 718 HG -0.31 0.12 0.00 -0.04 1.64 1.41 1a28A1 LEU 718 HD13 -0.32 -0.02 -0.08 -0.04 0.93 0.47 1a28A1 LEU 718 HD23 -0.78 -0.01 -0.03 -0.04 0.89 0.03 1a28A1 ASN 719 H -0.13 0.58 -0.17 -0.55 8.53 8.26 1a28A1 ASN 719 HA -0.03 0.01 0.54 -0.75 4.76 4.52 1a28A1 ASN 719 HB2 -0.23 0.23 0.26 -0.04 2.88 3.10 1a28A1 ASN 719 HB3 -0.18 -0.14 0.11 -0.04 2.79 2.54 1a28A1 ASN 719 HD21 -1.60 -0.09 -0.20 -0.04 7.03 5.10 1a28A1 ASN 719 HD22 -0.81 0.35 -0.13 -0.04 7.74 7.10 1a28A1 GLN 720 H -0.05 0.50 -0.13 -0.55 8.47 8.25 1a28A1 GLN 720 HA -0.01 -0.05 0.50 -0.75 4.36 4.04 1a28A1 GLN 720 HB2 -0.02 -0.01 0.14 -0.04 2.15 2.22 1a28A1 GLN 720 HB3 -0.01 0.15 0.23 -0.04 2.02 2.35 1a28A1 GLN 720 HG2 0.01 0.04 0.03 -0.04 2.40 2.44 1a28A1 GLN 720 HG3 0.02 0.08 -0.17 -0.04 2.39 2.27 1a28A1 GLN 720 HE21 0.00 -0.08 0.04 -0.04 6.97 6.90 1a28A1 GLN 720 HE22 -0.01 0.05 0.05 -0.04 7.69 7.74 1a28A1 LEU 721 H 0.01 0.49 -0.18 -0.55 8.37 8.14 1a28A1 LEU 721 HA 0.05 0.08 0.41 -0.75 4.35 4.13 1a28A1 LEU 721 HB2 0.03 -0.04 0.10 -0.04 1.64 1.69 1a28A1 LEU 721 HB3 0.04 0.13 0.16 -0.04 1.64 1.92 1a28A1 LEU 721 HG 0.10 -0.02 -0.23 -0.04 1.64 1.45 1a28A1 LEU 721 HD13 0.05 -0.02 -0.25 -0.04 0.93 0.67 1a28A1 LEU 721 HD23 0.13 0.05 -0.14 -0.04 0.89 0.89 1a28A1 GLY 722 H 0.05 0.57 -0.20 -0.55 8.43 8.30 1a28A1 GLY 722 HA2 0.13 0.02 0.37 -0.51 4.01 4.02 1a28A1 GLY 722 HA3 0.11 0.07 0.31 -0.51 4.01 3.99 1a28A1 GLU 723 H 0.02 0.60 -0.21 -0.55 8.60 8.46 1a28A1 GLU 723 HA -0.03 -0.08 0.45 -0.75 4.29 3.87 1a28A1 GLU 723 HB2 -0.00 0.01 0.18 -0.04 2.09 2.23 1a28A1 GLU 723 HB3 0.01 0.25 0.19 -0.04 1.99 2.39 1a28A1 GLU 723 HG2 0.01 0.04 0.02 -0.04 2.34 2.36 1a28A1 GLU 723 HG3 0.00 0.03 -0.06 -0.04 2.34 2.26 1a28A1 ARG 724 H 0.03 0.53 -0.17 -0.55 8.46 8.30 1a28A1 ARG 724 HA 0.04 -0.01 0.52 -0.75 4.34 4.13 1a28A1 ARG 724 HB2 0.05 0.16 0.14 -0.04 1.90 2.21 1a28A1 ARG 724 HB3 0.05 -0.06 0.06 -0.04 1.80 1.81 1a28A1 ARG 724 HG2 0.04 -0.10 0.04 -0.04 1.67 1.61 1a28A1 ARG 724 HG3 0.03 0.19 0.11 -0.04 1.67 1.96 1a28A1 ARG 724 HD2 0.06 0.11 0.02 -0.04 3.22 3.36 1a28A1 ARG 724 HD3 0.07 -0.07 0.02 -0.04 3.22 3.20 1a28A1 GLN 725 H 0.06 0.57 -0.11 -0.55 8.47 8.45 1a28A1 GLN 725 HA 0.06 0.08 0.64 -0.75 4.36 4.38 1a28A1 GLN 725 HB2 0.11 0.05 0.11 -0.04 2.15 2.38 1a28A1 GLN 725 HB3 0.09 -0.04 0.03 -0.04 2.02 2.05 1a28A1 GLN 725 HG2 0.06 -0.03 0.01 -0.04 2.40 2.40 1a28A1 GLN 725 HG3 0.07 0.16 -0.02 -0.04 2.39 2.56 1a28A1 GLN 725 HE21 0.10 0.06 0.02 -0.04 6.97 7.11 1a28A1 GLN 725 HE22 0.07 0.01 0.00 -0.04 7.69 7.73 1a28A1 LEU 726 H 0.04 0.53 -0.19 -0.55 8.37 8.21 1a28A1 LEU 726 HA 0.08 0.03 0.41 -0.75 4.35 4.13 1a28A1 LEU 726 HB2 -0.07 0.08 0.10 -0.04 1.64 1.71 1a28A1 LEU 726 HB3 -0.04 0.07 0.14 -0.04 1.64 1.78 1a28A1 LEU 726 HG -0.04 -0.02 -0.17 -0.04 1.64 1.37 1a28A1 LEU 726 HD13 -0.04 -0.01 0.00 -0.04 0.93 0.85 1a28A1 LEU 726 HD23 -0.27 -0.03 -0.17 -0.04 0.89 0.37 1a28A1 LEU 727 H 0.03 0.42 -0.17 -0.55 8.37 8.10 1a28A1 LEU 727 HA 0.04 -0.00 0.40 -0.75 4.35 4.04 1a28A1 LEU 727 HB2 0.03 -0.02 0.14 -0.04 1.64 1.74 1a28A1 LEU 727 HB3 0.04 0.19 0.15 -0.04 1.64 1.98 1a28A1 LEU 727 HG 0.05 0.02 -0.23 -0.04 1.64 1.45 1a28A1 LEU 727 HD13 0.04 -0.02 0.05 -0.04 0.93 0.95 1a28A1 LEU 727 HD23 0.04 -0.00 0.01 -0.04 0.89 0.89 1a28A1 SER 728 H 0.06 0.37 -0.29 -0.55 8.46 8.05 1a28A1 SER 728 HA 0.08 -0.01 0.39 -0.75 4.49 4.20 1a28A1 SER 728 HB2 0.05 0.09 0.18 -0.04 3.95 4.23 1a28A1 SER 728 HB3 0.04 0.11 0.17 -0.04 3.93 4.22 1a28A1 VAL 729 H 0.09 0.65 -0.14 -0.55 8.24 8.29 1a28A1 VAL 729 HA 0.18 0.03 0.45 -0.75 4.13 4.04 1a28A1 VAL 729 HB 0.14 0.10 0.19 -0.04 2.12 2.50 1a28A1 VAL 729 HG13 0.24 -0.02 -0.14 -0.04 0.97 1.01 1a28A1 VAL 729 HG23 0.04 0.04 0.02 -0.04 0.95 1.00 1a28A1 VAL 730 H 0.12 0.54 -0.11 -0.55 8.24 8.24 1a28A1 VAL 730 HA 0.13 0.02 0.44 -0.75 4.13 3.96 1a28A1 VAL 730 HB 0.08 0.08 0.14 -0.04 2.12 2.38 1a28A1 VAL 730 HG13 0.08 -0.02 -0.07 -0.04 0.97 0.92 1a28A1 VAL 730 HG23 0.08 0.05 0.03 -0.04 0.95 1.06 1a28A1 LYS 731 H 0.12 0.60 -0.08 -0.55 8.42 8.50 1a28A1 LYS 731 HA 0.08 -0.02 0.45 -0.75 4.32 4.07 1a28A1 LYS 731 HB2 0.11 0.12 0.17 -0.04 1.87 2.23 1a28A1 LYS 731 HB3 0.10 -0.02 0.00 -0.04 1.79 1.83 1a28A1 LYS 731 HG2 0.06 -0.06 0.03 -0.04 1.46 1.45 1a28A1 LYS 731 HG3 0.07 0.09 0.04 -0.04 1.46 1.62 1a28A1 LYS 731 HD2 0.06 0.00 -0.01 -0.04 1.69 1.71 1a28A1 LYS 731 HD3 0.05 -0.06 -0.02 -0.04 1.68 1.61 1a28A1 LYS 731 HE2 0.06 -0.03 -0.15 -0.04 2.99 2.83 1a28A1 LYS 731 HE3 0.07 0.05 -0.04 -0.04 2.99 3.04 1a28A1 TRP 732 H 0.30 0.65 -0.09 -0.55 7.97 8.28 1a28A1 TRP 732 HA 0.00 0.08 0.44 -0.75 4.62 4.39 1a28A1 TRP 732 HB2 0.00 0.05 0.15 -0.04 3.23 3.38 1a28A1 TRP 732 HB3 -0.02 0.08 0.23 -0.04 3.23 3.47 1a28A1 TRP 732 HD1 -0.02 0.29 -0.11 -0.04 7.22 7.34 1a28A1 TRP 732 HE1 -0.06 -0.00 -0.10 -0.04 10.20 9.99 1a28A1 TRP 732 HE3 -0.11 0.16 0.05 -0.04 7.59 7.65 1a28A1 TRP 732 HZ2 -0.17 -0.01 -0.10 -0.04 7.44 7.12 1a28A1 TRP 732 HZ3 -0.18 -0.03 -0.04 -0.04 7.13 6.85 1a28A1 TRP 732 HH2 -0.21 0.01 -0.15 -0.04 7.19 6.81 1a28A1 SER 733 H 0.12 0.54 -0.20 -0.55 8.46 8.38 1a28A1 SER 733 HA -0.87 -0.01 0.35 -0.75 4.49 3.21 1a28A1 SER 733 HB2 -0.86 -0.10 0.05 -0.04 3.95 3.01 1a28A1 SER 733 HB3 -0.27 0.06 0.11 -0.04 3.93 3.79 1a28A1 LYS 734 H 0.00 0.43 -0.38 -0.55 8.42 7.92 1a28A1 LYS 734 HA 0.06 -0.03 0.46 -0.75 4.32 4.05 1a28A1 LYS 734 HB2 0.03 0.15 0.08 -0.04 1.87 2.09 1a28A1 LYS 734 HB3 0.03 -0.10 0.10 -0.04 1.79 1.78 1a28A1 LYS 734 HG2 0.08 -0.08 -0.00 -0.04 1.46 1.42 1a28A1 LYS 734 HG3 0.06 0.22 0.10 -0.04 1.46 1.81 1a28A1 LYS 734 HD2 0.04 -0.05 0.01 -0.04 1.69 1.65 1a28A1 LYS 734 HD3 0.05 -0.05 -0.04 -0.04 1.68 1.60 1a28A1 LYS 734 HE2 0.04 0.00 -0.02 -0.04 2.99 2.98 1a28A1 LYS 734 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 1a28A1 SER 735 H -0.10 0.46 -0.35 -0.55 8.46 7.92 1a28A1 SER 735 HA -0.03 0.10 0.84 -0.75 4.49 4.65 1a28A1 SER 735 HB2 -0.03 0.17 0.09 -0.04 3.95 4.14 1a28A1 SER 735 HB3 -0.01 -0.08 0.10 -0.04 3.93 3.90 1a28A1 LEU 736 H -0.29 0.23 -0.25 -0.55 8.37 7.50 1a28A1 LEU 736 HA -0.27 0.11 0.43 -0.75 4.35 3.87 1a28A1 LEU 736 HB2 -1.13 0.09 0.04 -0.04 1.64 0.60 1a28A1 LEU 736 HB3 -0.48 0.02 0.17 -0.04 1.64 1.32 1a28A1 LEU 736 HG -0.28 0.04 -0.23 -0.04 1.64 1.13 1a28A1 LEU 736 HD13 -0.45 0.00 -0.02 -0.04 0.93 0.43 1a28A1 LEU 736 HD23 -1.00 -0.02 -0.03 -0.04 0.89 -0.20 1a28A1 PRO 737 HA 0.02 -0.04 0.34 -0.51 4.44 4.25 1a28A1 PRO 737 HB2 0.09 -0.01 0.10 -0.04 2.28 2.42 1a28A1 PRO 737 HB3 0.01 -0.01 0.07 -0.04 2.02 2.04 1a28A1 PRO 737 HG2 0.03 -0.02 0.09 -0.04 2.03 2.09 1a28A1 PRO 737 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1a28A1 PRO 737 HD2 0.10 0.04 0.16 -0.04 3.68 3.94 1a28A1 PRO 737 HD3 -0.03 0.28 0.27 -0.04 3.65 4.13 1a28A1 GLY 738 H 0.03 0.12 0.12 -0.55 8.43 8.15 1a28A1 GLY 738 HA2 0.03 -0.03 0.34 -0.51 4.01 3.84 1a28A1 GLY 738 HA3 0.09 0.16 0.53 -0.51 4.01 4.28 1a28A1 PHE 739 H 0.13 0.60 -0.41 -0.55 8.34 8.11 1a28A1 PHE 739 HA -0.03 0.01 0.31 -0.75 4.62 4.17 1a28A1 PHE 739 HB2 -0.18 0.03 0.05 -0.04 3.15 3.01 1a28A1 PHE 739 HB3 -0.14 0.25 0.14 -0.04 3.06 3.27 1a28A1 PHE 739 HD2 -0.07 0.06 -0.12 -0.04 7.28 7.11 1a28A1 PHE 739 HE2 0.01 0.00 -0.07 -0.04 7.38 7.28 1a28A1 PHE 739 HZ 0.02 0.12 0.08 -0.04 7.32 7.50 1a28A1 ARG 740 H 0.06 0.23 -0.09 -0.55 8.46 8.11 1a28A1 ARG 740 HA -0.08 0.06 0.30 -0.75 4.34 3.87 1a28A1 ARG 740 HB2 -0.02 -0.03 0.09 -0.04 1.90 1.91 1a28A1 ARG 740 HB3 0.02 0.13 0.11 -0.04 1.80 2.03 1a28A1 ARG 740 HG2 0.01 -0.01 -0.05 -0.04 1.67 1.57 1a28A1 ARG 740 HG3 -0.01 -0.03 -0.27 -0.04 1.67 1.32 1a28A1 ARG 740 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 1a28A1 ARG 740 HD3 0.00 0.16 0.00 -0.04 3.22 3.35 1a28A1 ASN 741 H -0.05 0.19 -0.84 -0.55 8.53 7.29 1a28A1 ASN 741 HA -0.05 0.11 0.62 -0.75 4.76 4.68 1a28A1 ASN 741 HB2 -0.02 0.18 0.02 -0.04 2.88 3.02 1a28A1 ASN 741 HB3 -0.02 -0.07 0.07 -0.04 2.79 2.73 1a28A1 ASN 741 HD21 -0.00 -0.00 -0.04 -0.04 7.03 6.95 1a28A1 ASN 741 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 1a28A1 LEU 742 H -0.17 0.52 -0.13 -0.55 8.37 8.04 1a28A1 LEU 742 HA -0.03 -0.05 0.56 -0.75 4.35 4.07 1a28A1 LEU 742 HB2 -0.35 0.13 0.01 -0.04 1.64 1.39 1a28A1 LEU 742 HB3 -0.10 -0.21 0.08 -0.04 1.64 1.37 1a28A1 LEU 742 HG -0.12 0.18 0.07 -0.04 1.64 1.73 1a28A1 LEU 742 HD13 -0.16 0.00 -0.04 -0.04 0.93 0.68 1a28A1 LEU 742 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.79 1a28A1 HIS 743 H 0.06 -0.04 0.17 -0.55 8.41 8.05 1a28A1 HIS 743 HA -0.07 0.15 0.43 -0.75 4.63 4.39 1a28A1 HIS 743 HB2 -0.05 0.08 0.14 -0.04 3.26 3.40 1a28A1 HIS 743 HB3 -0.07 -0.20 0.15 -0.04 3.20 3.04 1a28A1 HIS 743 HD2 -0.03 0.09 0.04 -0.04 6.97 7.02 1a28A1 HIS 743 HE1 -0.03 0.08 0.05 -0.04 7.75 7.81 1a28A1 ILE 744 H -0.37 0.19 0.20 -0.55 8.25 7.72 1a28A1 ILE 744 HA -0.09 0.19 0.41 -0.75 4.18 3.95 1a28A1 ILE 744 HB -0.10 -0.05 0.12 -0.04 1.89 1.82 1a28A1 ILE 744 HG12 -0.20 -0.03 0.15 -0.04 1.49 1.37 1a28A1 ILE 744 HG13 -0.10 0.03 0.07 -0.04 1.21 1.17 1a28A1 ILE 744 HG23 -0.02 0.02 -0.04 -0.04 0.93 0.84 1a28A1 ILE 744 HD13 -0.08 0.05 0.03 -0.04 0.88 0.84 1a28A1 ASP 745 H 0.55 0.08 -0.14 -0.55 8.40 8.35 1a28A1 ASP 745 HA 0.04 0.13 0.42 -0.75 4.63 4.47 1a28A1 ASP 745 HB2 -0.07 -0.08 0.04 -0.04 2.71 2.56 1a28A1 ASP 745 HB3 -0.04 0.07 0.02 -0.04 2.70 2.71 1a28A1 ASP 746 H 0.06 0.10 -0.36 -0.55 8.40 7.65 1a28A1 ASP 746 HA -0.11 0.08 0.51 -0.75 4.63 4.36 1a28A1 ASP 746 HB2 -0.08 0.20 0.08 -0.04 2.71 2.87 1a28A1 ASP 746 HB3 -0.10 0.08 0.04 -0.04 2.70 2.68 1a28A1 GLN 747 H -0.12 0.43 -0.17 -0.55 8.47 8.07 1a28A1 GLN 747 HA -0.35 0.06 0.31 -0.75 4.36 3.62 1a28A1 GLN 747 HB2 -0.09 0.04 0.11 -0.04 2.15 2.17 1a28A1 GLN 747 HB3 -0.08 0.00 -0.04 -0.04 2.02 1.86 1a28A1 GLN 747 HG2 -0.98 0.06 -0.05 -0.04 2.40 1.39 1a28A1 GLN 747 HG3 -0.29 0.14 -0.20 -0.04 2.39 2.00 1a28A1 GLN 747 HE21 -0.11 -0.00 0.02 -0.04 6.97 6.84 1a28A1 GLN 747 HE22 -0.18 0.45 -0.21 -0.04 7.69 7.70 1a28A1 ILE 748 H -0.01 0.57 -0.11 -0.55 8.25 8.16 1a28A1 ILE 748 HA 0.07 0.03 0.43 -0.75 4.18 3.96 1a28A1 ILE 748 HB -0.00 0.04 0.14 -0.04 1.89 2.03 1a28A1 ILE 748 HG12 0.03 -0.02 0.02 -0.04 1.49 1.48 1a28A1 ILE 748 HG13 0.02 0.14 0.09 -0.04 1.21 1.41 1a28A1 ILE 748 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1a28A1 ILE 748 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.79 1a28A1 THR 749 H -0.07 0.52 -0.16 -0.55 8.28 8.02 1a28A1 THR 749 HA -0.19 0.00 0.38 -0.75 4.39 3.83 1a28A1 THR 749 HB -0.23 0.03 0.19 -0.04 4.32 4.27 1a28A1 THR 749 HG23 -0.75 -0.01 -0.09 -0.04 1.22 0.33 1a28A1 LEU 750 H -0.03 0.67 -0.10 -0.55 8.37 8.36 1a28A1 LEU 750 HA -0.03 0.07 0.50 -0.75 4.35 4.14 1a28A1 LEU 750 HB2 0.36 0.04 0.13 -0.04 1.64 2.13 1a28A1 LEU 750 HB3 0.25 0.16 0.08 -0.04 1.64 2.09 1a28A1 LEU 750 HG -0.03 0.04 0.11 -0.04 1.64 1.71 1a28A1 LEU 750 HD13 0.24 -0.04 -0.07 -0.04 0.93 1.01 1a28A1 LEU 750 HD23 0.02 0.01 0.09 -0.04 0.89 0.97 1a28A1 ILE 751 H 0.17 0.48 -0.15 -0.55 8.25 8.20 1a28A1 ILE 751 HA 0.20 0.04 0.53 -0.75 4.18 4.19 1a28A1 ILE 751 HB 0.15 0.11 0.17 -0.04 1.89 2.27 1a28A1 ILE 751 HG12 0.27 0.14 0.06 -0.04 1.49 1.91 1a28A1 ILE 751 HG13 0.18 -0.05 -0.02 -0.04 1.21 1.28 1a28A1 ILE 751 HG23 0.16 -0.03 -0.12 -0.04 0.93 0.90 1a28A1 ILE 751 HD13 0.08 -0.01 -0.06 -0.04 0.88 0.85 1a28A1 GLN 752 H 0.11 0.61 -0.05 -0.55 8.47 8.59 1a28A1 GLN 752 HA 0.35 -0.04 0.44 -0.75 4.36 4.35 1a28A1 GLN 752 HB2 0.09 0.09 0.08 -0.04 2.15 2.36 1a28A1 GLN 752 HB3 0.18 -0.04 0.05 -0.04 2.02 2.18 1a28A1 GLN 752 HG2 0.05 -0.10 0.02 -0.04 2.40 2.33 1a28A1 GLN 752 HG3 0.06 0.28 0.09 -0.04 2.39 2.78 1a28A1 GLN 752 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.85 1a28A1 GLN 752 HE22 -0.01 -0.05 -0.06 -0.04 7.69 7.54 1a28A1 TYR 753 H 0.23 0.41 -0.37 -0.55 8.29 8.01 1a28A1 TYR 753 HA 0.08 0.03 0.53 -0.75 4.56 4.45 1a28A1 TYR 753 HB2 0.08 0.16 0.14 -0.04 3.06 3.41 1a28A1 TYR 753 HB3 0.06 -0.06 -0.08 -0.04 2.98 2.86 1a28A1 TYR 753 HD2 0.04 0.07 -0.33 -0.04 7.15 6.88 1a28A1 TYR 753 HE2 -0.01 -0.11 -0.34 -0.04 6.85 6.34 1a28A1 SER 754 H 0.26 0.42 -0.13 -0.55 8.46 8.46 1a28A1 SER 754 HA 0.05 0.16 0.92 -0.75 4.49 4.87 1a28A1 SER 754 HB2 0.06 -0.10 0.05 -0.04 3.95 3.92 1a28A1 SER 754 HB3 0.14 0.11 0.09 -0.04 3.93 4.23 1a28A1 TRP 755 H 0.39 0.47 -0.08 -0.55 7.97 8.20 1a28A1 TRP 755 HA 0.07 0.04 0.28 -0.75 4.62 4.26 1a28A1 TRP 755 HB2 0.08 -0.06 0.02 -0.04 3.23 3.23 1a28A1 TRP 755 HB3 0.08 0.16 0.11 -0.04 3.23 3.54 1a28A1 TRP 755 HD1 0.09 0.22 0.03 -0.04 7.22 7.52 1a28A1 TRP 755 HE1 0.02 0.09 -0.06 -0.04 10.20 10.20 1a28A1 TRP 755 HE3 0.09 -0.01 -0.27 -0.04 7.59 7.36 1a28A1 TRP 755 HZ2 0.04 0.01 -0.06 -0.04 7.44 7.39 1a28A1 TRP 755 HZ3 0.11 -0.01 -0.08 -0.04 7.13 7.11 1a28A1 TRP 755 HH2 0.14 -0.01 -0.06 -0.04 7.19 7.22 1a28A1 MET 756 H -1.25 0.21 -0.24 -0.55 8.47 6.65 1a28A1 MET 756 HA -0.51 0.03 0.36 -0.75 4.52 3.64 1a28A1 MET 756 HB2 -1.40 0.02 0.02 -0.04 2.15 0.75 1a28A1 MET 756 HB3 -0.52 0.06 0.01 -0.04 2.03 1.54 1a28A1 MET 756 HG2 -0.45 0.04 -0.09 -0.04 2.63 2.09 1a28A1 MET 756 HG3 -0.32 -0.02 -0.21 -0.04 2.56 1.97 1a28A1 MET 756 HE3 -0.05 0.02 -0.15 -0.04 2.10 1.88 1a28A1 SER 757 H -0.22 0.20 -0.21 -0.55 8.46 7.69 1a28A1 SER 757 HA -0.14 0.01 0.44 -0.75 4.49 4.04 1a28A1 SER 757 HB2 -0.09 0.18 0.10 -0.04 3.95 4.10 1a28A1 SER 757 HB3 -0.15 -0.01 -0.02 -0.04 3.93 3.71 1a28A1 LEU 758 H -0.02 0.66 -0.11 -0.55 8.37 8.36 1a28A1 LEU 758 HA 0.01 0.03 0.38 -0.75 4.35 4.02 1a28A1 LEU 758 HB2 0.07 0.07 0.08 -0.04 1.64 1.82 1a28A1 LEU 758 HB3 -0.07 -0.03 -0.01 -0.04 1.64 1.48 1a28A1 LEU 758 HG 0.04 0.17 -0.06 -0.04 1.64 1.75 1a28A1 LEU 758 HD13 0.14 -0.02 -0.08 -0.04 0.93 0.94 1a28A1 LEU 758 HD23 -0.05 -0.03 -0.03 -0.04 0.89 0.74 1a28A1 MET 759 H 0.07 0.58 -0.13 -0.55 8.47 8.44 1a28A1 MET 759 HA 0.09 0.05 0.51 -0.75 4.52 4.41 1a28A1 MET 759 HB2 0.15 0.07 0.14 -0.04 2.15 2.46 1a28A1 MET 759 HB3 0.16 -0.06 0.00 -0.04 2.03 2.10 1a28A1 MET 759 HG2 0.15 -0.03 -0.02 -0.04 2.63 2.69 1a28A1 MET 759 HG3 0.24 0.17 0.05 -0.04 2.56 2.98 1a28A1 MET 759 HE3 0.23 0.03 -0.18 -0.04 2.10 2.13 1a28A1 VAL 760 H 0.01 0.67 -0.06 -0.55 8.24 8.31 1a28A1 VAL 760 HA -0.02 0.02 0.51 -0.75 4.13 3.89 1a28A1 VAL 760 HB -0.05 0.02 0.11 -0.04 2.12 2.15 1a28A1 VAL 760 HG13 -0.03 0.04 0.02 -0.04 0.97 0.96 1a28A1 VAL 760 HG23 -0.08 -0.02 0.02 -0.04 0.95 0.83 1a28A1 PHE 761 H 0.19 0.53 -0.23 -0.55 8.34 8.27 1a28A1 PHE 761 HA 0.05 -0.00 0.45 -0.75 4.62 4.36 1a28A1 PHE 761 HB2 0.01 0.23 0.15 -0.04 3.15 3.50 1a28A1 PHE 761 HB3 0.06 0.10 0.11 -0.04 3.06 3.29 1a28A1 PHE 761 HD2 0.00 0.01 -0.05 -0.04 7.28 7.20 1a28A1 PHE 761 HE2 -0.03 0.04 -0.08 -0.04 7.38 7.27 1a28A1 PHE 761 HZ 0.17 -0.03 -0.08 -0.04 7.32 7.33 1a28A1 GLY 762 H 0.20 0.59 -0.13 -0.55 8.43 8.54 1a28A1 GLY 762 HA2 0.30 -0.00 0.43 -0.51 4.01 4.23 1a28A1 GLY 762 HA3 0.14 0.11 0.30 -0.51 4.01 4.05 1a28A1 LEU 763 H 0.02 0.50 -0.26 -0.55 8.37 8.09 1a28A1 LEU 763 HA -0.10 0.10 0.42 -0.75 4.35 4.01 1a28A1 LEU 763 HB2 -0.19 0.02 0.09 -0.04 1.64 1.52 1a28A1 LEU 763 HB3 -0.15 0.16 0.19 -0.04 1.64 1.81 1a28A1 LEU 763 HG -0.42 0.00 -0.36 -0.04 1.64 0.81 1a28A1 LEU 763 HD13 -0.93 -0.03 -0.24 -0.04 0.93 -0.31 1a28A1 LEU 763 HD23 -0.48 -0.01 -0.05 -0.04 0.89 0.31 1a28A1 GLY 764 H -0.09 0.49 -0.32 -0.55 8.43 7.97 1a28A1 GLY 764 HA2 -0.24 -0.02 0.38 -0.51 4.01 3.62 1a28A1 GLY 764 HA3 -0.34 0.07 0.27 -0.51 4.01 3.49 1a28A1 TRP 765 H 0.17 0.56 -0.12 -0.55 7.97 8.03 1a28A1 TRP 765 HA 0.06 -0.00 0.38 -0.75 4.62 4.30 1a28A1 TRP 765 HB2 -1.03 0.02 0.07 -0.04 3.23 2.25 1a28A1 TRP 765 HB3 -0.48 0.13 0.15 -0.04 3.23 2.99 1a28A1 TRP 765 HD1 -0.35 0.05 -0.15 -0.04 7.22 6.72 1a28A1 TRP 765 HE1 -0.28 0.01 -0.06 -0.04 10.20 9.83 1a28A1 TRP 765 HE3 -0.97 0.00 -0.07 -0.04 7.59 6.51 1a28A1 TRP 765 HZ2 -0.18 -0.03 -0.02 -0.04 7.44 7.17 1a28A1 TRP 765 HZ3 -0.27 0.06 -0.33 -0.04 7.13 6.54 1a28A1 TRP 765 HH2 -0.06 -0.11 -0.32 -0.04 7.19 6.67 1a28A1 ARG 766 H 0.02 0.68 -0.09 -0.55 8.46 8.52 1a28A1 ARG 766 HA -0.25 -0.01 0.40 -0.75 4.34 3.73 1a28A1 ARG 766 HB2 0.01 0.17 0.15 -0.04 1.90 2.20 1a28A1 ARG 766 HB3 -0.11 -0.09 0.00 -0.04 1.80 1.57 1a28A1 ARG 766 HG2 0.09 -0.09 0.01 -0.04 1.67 1.64 1a28A1 ARG 766 HG3 0.10 0.18 0.06 -0.04 1.67 1.97 1a28A1 ARG 766 HD2 0.14 -0.10 -0.07 -0.04 3.22 3.15 1a28A1 ARG 766 HD3 0.08 -0.07 -0.02 -0.04 3.22 3.17 1a28A1 SER 767 H -0.12 0.65 -0.19 -0.55 8.46 8.26 1a28A1 SER 767 HA -0.04 -0.06 0.44 -0.75 4.49 4.08 1a28A1 SER 767 HB2 -0.14 0.13 0.22 -0.04 3.95 4.12 1a28A1 SER 767 HB3 -0.11 0.11 0.13 -0.04 3.93 4.02 1a28A1 TYR 768 H -0.05 0.68 -0.08 -0.55 8.29 8.29 1a28A1 TYR 768 HA -0.16 -0.04 0.34 -0.75 4.56 3.95 1a28A1 TYR 768 HB2 -0.04 -0.02 0.12 -0.04 3.06 3.08 1a28A1 TYR 768 HB3 -0.38 0.15 0.24 -0.04 2.98 2.94 1a28A1 TYR 768 HD2 -0.76 -0.02 -0.06 -0.04 7.15 6.27 1a28A1 TYR 768 HE2 -0.33 0.05 -0.08 -0.04 6.85 6.45 1a28A1 LYS 769 H -0.73 0.69 -0.04 -0.55 8.42 7.79 1a28A1 LYS 769 HA -0.93 0.04 0.35 -0.75 4.32 3.03 1a28A1 LYS 769 HB2 -0.99 0.05 0.14 -0.04 1.87 1.03 1a28A1 LYS 769 HB3 -0.90 -0.05 -0.02 -0.04 1.79 0.78 1a28A1 LYS 769 HG2 -2.03 0.04 0.05 -0.04 1.46 -0.52 1a28A1 LYS 769 HG3 -1.36 -0.04 -0.03 -0.04 1.46 -0.01 1a28A1 LYS 769 HD2 -0.94 0.02 0.01 -0.04 1.69 0.74 1a28A1 LYS 769 HD3 -0.91 -0.04 -0.02 -0.04 1.68 0.67 1a28A1 LYS 769 HE2 -0.16 -0.01 -0.01 -0.04 2.99 2.77 1a28A1 LYS 769 HE3 -0.45 0.02 -0.00 -0.04 2.99 2.52 1a28A1 HIS 770 H -0.45 0.62 -0.05 -0.55 8.41 7.99 1a28A1 HIS 770 HA -0.26 0.15 0.74 -0.75 4.63 4.51 1a28A1 HIS 770 HB2 -0.72 0.09 0.06 -0.04 3.26 2.66 1a28A1 HIS 770 HB3 -0.34 -0.07 0.02 -0.04 3.20 2.76 1a28A1 HIS 770 HD2 -0.82 0.05 0.10 -0.04 6.97 6.26 1a28A1 HIS 770 HE1 -0.16 -0.02 -0.03 -0.04 7.75 7.49 1a28A1 VAL 771 H -0.10 0.46 -0.02 -0.55 8.24 8.03 1a28A1 VAL 771 HA 0.01 0.23 0.86 -0.75 4.13 4.48 1a28A1 VAL 771 HB 0.08 -0.07 0.11 -0.04 2.12 2.20 1a28A1 VAL 771 HG13 0.16 -0.01 -0.25 -0.04 0.97 0.82 1a28A1 VAL 771 HG23 0.08 -0.04 -0.01 -0.04 0.95 0.93 1a28A1 SER 772 H -0.13 0.30 -0.14 -0.55 8.46 7.94 1a28A1 SER 772 HA -0.07 0.24 0.39 -0.75 4.49 4.30 1a28A1 SER 772 HB2 -0.00 0.05 -0.10 -0.04 3.95 3.85 1a28A1 SER 772 HB3 -0.01 -0.02 0.20 -0.04 3.93 4.06 1a28A1 GLY 773 H 0.02 0.54 -0.37 -0.55 8.43 8.07 1a28A1 GLY 773 HA2 0.10 -0.07 -0.02 -0.51 4.01 3.50 1a28A1 GLY 773 HA3 0.12 0.08 0.28 -0.51 4.01 3.98 1a28A1 GLN 774 H 0.12 0.58 -0.36 -0.55 8.47 8.26 1a28A1 GLN 774 HA 0.20 0.15 0.67 -0.75 4.36 4.62 1a28A1 GLN 774 HB2 0.09 0.08 0.04 -0.04 2.15 2.32 1a28A1 GLN 774 HB3 0.06 -0.12 0.12 -0.04 2.02 2.05 1a28A1 GLN 774 HG2 0.04 0.20 -0.09 -0.04 2.40 2.51 1a28A1 GLN 774 HG3 0.02 -0.09 -0.01 -0.04 2.39 2.27 1a28A1 GLN 774 HE21 -0.01 -0.09 -0.10 -0.04 6.97 6.74 1a28A1 GLN 774 HE22 0.04 0.61 0.00 -0.04 7.69 8.30 1a28A1 MET 775 H 0.22 0.26 -0.12 -0.55 8.47 8.29 1a28A1 MET 775 HA 0.49 0.10 0.59 -0.75 4.52 4.95 1a28A1 MET 775 HB2 0.11 -0.04 -0.15 -0.04 2.15 2.02 1a28A1 MET 775 HB3 0.09 0.05 -0.13 -0.04 2.03 1.99 1a28A1 MET 775 HG2 0.20 0.01 0.01 -0.04 2.63 2.81 1a28A1 MET 775 HG3 0.14 -0.00 -0.42 -0.04 2.56 2.24 1a28A1 MET 775 HE3 0.07 -0.01 -0.06 -0.04 2.10 2.06 1a28A1 LEU 776 H -0.26 0.69 0.22 -0.55 8.37 8.47 1a28A1 LEU 776 HA -0.52 0.16 0.77 -0.75 4.35 4.00 1a28A1 LEU 776 HB2 -0.31 -0.07 0.19 -0.04 1.64 1.40 1a28A1 LEU 776 HB3 -0.90 0.01 -0.01 -0.04 1.64 0.70 1a28A1 LEU 776 HG -2.02 -0.00 -0.13 -0.04 1.64 -0.55 1a28A1 LEU 776 HD13 -0.58 0.01 -0.04 -0.04 0.93 0.28 1a28A1 LEU 776 HD23 -1.13 0.04 -0.16 -0.04 0.89 -0.40 1a28A1 TYR 777 H -0.13 0.26 0.01 -0.55 8.29 7.88 1a28A1 TYR 777 HA -0.09 0.07 0.60 -0.75 4.56 4.40 1a28A1 TYR 777 HB2 -0.09 0.00 -0.12 -0.04 3.06 2.81 1a28A1 TYR 777 HB3 -0.11 -0.02 -0.15 -0.04 2.98 2.66 1a28A1 TYR 777 HD2 -0.08 0.01 -0.24 -0.04 7.15 6.79 1a28A1 TYR 777 HE2 -0.23 -0.00 -0.17 -0.04 6.85 6.41 1a28A1 PHE 778 H 0.07 0.34 0.15 -0.55 8.34 8.35 1a28A1 PHE 778 HA -0.02 0.03 0.42 -0.75 4.62 4.30 1a28A1 PHE 778 HB2 -0.11 0.20 0.19 -0.04 3.15 3.40 1a28A1 PHE 778 HB3 -0.04 -0.06 0.01 -0.04 3.06 2.93 1a28A1 PHE 778 HD2 -0.06 0.06 0.01 -0.04 7.28 7.25 1a28A1 PHE 778 HE2 -0.09 -0.02 -0.04 -0.04 7.38 7.20 1a28A1 PHE 778 HZ -0.13 -0.01 -0.06 -0.04 7.32 7.08 1a28A1 ALA 779 H -0.14 0.54 0.04 -0.55 8.40 8.29 1a28A1 ALA 779 HA -0.05 0.26 0.48 -0.75 4.34 4.27 1a28A1 ALA 779 HB3 -0.05 0.00 0.02 -0.04 1.41 1.34 1a28A1 PRO 780 HA -0.48 0.14 0.42 -0.51 4.44 4.01 1a28A1 PRO 780 HB2 -0.06 -0.03 -0.01 -0.04 2.28 2.15 1a28A1 PRO 780 HB3 -0.01 0.08 0.05 -0.04 2.02 2.09 1a28A1 PRO 780 HG2 -0.51 0.06 -0.04 -0.04 2.03 1.50 1a28A1 PRO 780 HG3 -0.02 0.09 -0.01 -0.04 2.03 2.04 1a28A1 PRO 780 HD2 -0.63 -0.01 0.09 -0.04 3.68 3.10 1a28A1 PRO 780 HD3 -0.24 0.28 0.13 -0.04 3.65 3.78 1a28A1 ASP 781 H -0.05 0.02 -0.27 -0.55 8.40 7.55 1a28A1 ASP 781 HA -0.00 0.28 0.75 -0.75 4.63 4.91 1a28A1 ASP 781 HB2 0.10 0.14 0.14 -0.04 2.71 3.05 1a28A1 ASP 781 HB3 0.19 0.06 0.01 -0.04 2.70 2.92 1a28A1 LEU 782 H -0.19 0.44 -0.64 -0.55 8.37 7.43 1a28A1 LEU 782 HA -0.23 0.16 0.64 -0.75 4.35 4.17 1a28A1 LEU 782 HB2 -0.09 -0.09 -0.31 -0.04 1.64 1.11 1a28A1 LEU 782 HB3 -0.05 -0.04 0.08 -0.04 1.64 1.59 1a28A1 LEU 782 HG -0.19 0.00 -0.10 -0.04 1.64 1.31 1a28A1 LEU 782 HD13 -0.55 0.01 -0.00 -0.04 0.93 0.34 1a28A1 LEU 782 HD23 -0.13 0.00 -0.13 -0.04 0.89 0.59 1a28A1 ILE 783 H -0.14 0.24 -0.02 -0.55 8.25 7.78 1a28A1 ILE 783 HA -0.10 0.20 1.00 -0.75 4.18 4.52 1a28A1 ILE 783 HB -0.10 -0.02 0.05 -0.04 1.89 1.78 1a28A1 ILE 783 HG12 -0.75 0.01 -0.12 -0.04 1.49 0.59 1a28A1 ILE 783 HG13 -0.39 -0.10 -0.29 -0.04 1.21 0.39 1a28A1 ILE 783 HG23 -0.01 -0.01 -0.29 -0.04 0.93 0.58 1a28A1 ILE 783 HD13 -0.18 0.01 -0.04 -0.04 0.88 0.62 1a28A1 LEU 784 H 0.06 0.68 0.28 -0.55 8.37 8.85 1a28A1 LEU 784 HA 0.04 0.18 1.09 -0.75 4.35 4.90 1a28A1 LEU 784 HB2 0.13 -0.01 0.09 -0.04 1.64 1.81 1a28A1 LEU 784 HB3 0.10 0.05 -0.07 -0.04 1.64 1.68 1a28A1 LEU 784 HG 0.08 0.00 -0.18 -0.04 1.64 1.51 1a28A1 LEU 784 HD13 0.10 0.00 -0.10 -0.04 0.93 0.89 1a28A1 LEU 784 HD23 -0.03 0.03 -0.18 -0.04 0.89 0.67 1a28A1 ASN 785 H 0.10 0.14 0.19 -0.55 8.53 8.41 1a28A1 ASN 785 HA 0.31 0.27 0.83 -0.75 4.76 5.42 1a28A1 ASN 785 HB2 0.14 -0.00 0.16 -0.04 2.88 3.14 1a28A1 ASN 785 HB3 0.12 0.12 -0.01 -0.04 2.79 2.98 1a28A1 ASN 785 HD21 0.04 0.03 -0.02 -0.04 7.03 7.05 1a28A1 ASN 785 HD22 0.06 0.09 -0.04 -0.04 7.74 7.81 1a28A1 GLU 786 H 0.25 0.26 0.15 -0.55 8.60 8.72 1a28A1 GLU 786 HA 0.33 0.10 0.34 -0.75 4.29 4.31 1a28A1 GLU 786 HB2 0.07 -0.03 0.11 -0.04 2.09 2.20 1a28A1 GLU 786 HB3 0.04 0.06 0.00 -0.04 1.99 2.05 1a28A1 GLU 786 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 1a28A1 GLU 786 HG3 0.21 0.03 0.05 -0.04 2.34 2.59 1a28A1 GLN 787 H 0.08 0.07 -0.21 -0.55 8.47 7.86 1a28A1 GLN 787 HA 0.01 0.11 0.33 -0.75 4.36 4.06 1a28A1 GLN 787 HB2 0.04 -0.03 -0.01 -0.04 2.15 2.12 1a28A1 GLN 787 HB3 0.02 0.04 0.01 -0.04 2.02 2.05 1a28A1 GLN 787 HG2 0.01 0.04 0.02 -0.04 2.40 2.43 1a28A1 GLN 787 HG3 0.03 -0.07 0.04 -0.04 2.39 2.35 1a28A1 GLN 787 HE21 0.02 0.04 -0.00 -0.04 6.97 6.99 1a28A1 GLN 787 HE22 0.04 -0.04 0.01 -0.04 7.69 7.66 1a28A1 ARG 788 H 0.09 0.30 -0.33 -0.55 8.46 7.97 1a28A1 ARG 788 HA 0.05 0.15 0.66 -0.75 4.34 4.45 1a28A1 ARG 788 HB2 0.08 0.01 0.09 -0.04 1.90 2.04 1a28A1 ARG 788 HB3 0.04 -0.02 0.15 -0.04 1.80 1.94 1a28A1 ARG 788 HG2 0.03 0.05 -0.04 -0.04 1.67 1.67 1a28A1 ARG 788 HG3 0.05 -0.11 -0.01 -0.04 1.67 1.56 1a28A1 ARG 788 HD2 0.02 0.03 0.04 -0.04 3.22 3.26 1a28A1 ARG 788 HD3 0.02 0.00 0.16 -0.04 3.22 3.36 1a28A1 MET 789 H 0.12 0.48 -0.43 -0.55 8.47 8.09 1a28A1 MET 789 HA 0.27 0.05 0.72 -0.75 4.52 4.81 1a28A1 MET 789 HB2 0.32 0.12 0.17 -0.04 2.15 2.72 1a28A1 MET 789 HB3 0.33 -0.08 0.01 -0.04 2.03 2.25 1a28A1 MET 789 HG2 0.17 -0.02 -0.18 -0.04 2.63 2.55 1a28A1 MET 789 HG3 0.21 0.09 -0.23 -0.04 2.56 2.60 1a28A1 MET 789 HE3 -0.13 -0.01 -0.30 -0.04 2.10 1.63 1a28A1 LYS 790 H 0.10 0.22 -0.24 -0.55 8.42 7.94 1a28A1 LYS 790 HA 0.00 0.16 0.41 -0.75 4.32 4.14 1a28A1 LYS 790 HB2 0.05 -0.16 0.12 -0.04 1.87 1.85 1a28A1 LYS 790 HB3 0.03 -0.00 0.01 -0.04 1.79 1.78 1a28A1 LYS 790 HG2 0.02 0.09 0.00 -0.04 1.46 1.53 1a28A1 LYS 790 HG3 0.04 0.05 -0.05 -0.04 1.46 1.46 1a28A1 LYS 790 HD2 0.03 -0.07 0.05 -0.04 1.69 1.65 1a28A1 LYS 790 HD3 0.02 -0.03 0.03 -0.04 1.68 1.65 1a28A1 LYS 790 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 1a28A1 LYS 790 HE3 0.03 0.05 0.05 -0.04 2.99 3.08 1a28A1 GLU 791 H 0.13 0.05 0.02 -0.55 8.60 8.25 1a28A1 GLU 791 HA 0.10 0.04 0.41 -0.75 4.29 4.09 1a28A1 GLU 791 HB2 0.12 0.04 0.17 -0.04 2.09 2.38 1a28A1 GLU 791 HB3 0.29 -0.03 0.12 -0.04 1.99 2.32 1a28A1 GLU 791 HG2 0.22 -0.29 -0.07 -0.04 2.34 2.16 1a28A1 GLU 791 HG3 0.12 0.10 0.07 -0.04 2.34 2.60 1a28A1 SER 792 H 0.10 0.15 0.24 -0.55 8.46 8.41 1a28A1 SER 792 HA 0.17 0.19 0.44 -0.75 4.49 4.53 1a28A1 SER 792 HB2 0.11 0.04 0.06 -0.04 3.95 4.11 1a28A1 SER 792 HB3 0.07 0.10 0.16 -0.04 3.93 4.23 1a28A1 SER 793 H 0.18 0.07 -0.11 -0.55 8.46 8.05 1a28A1 SER 793 HA 0.19 0.15 0.44 -0.75 4.49 4.52 1a28A1 SER 793 HB2 0.34 0.08 0.01 -0.04 3.95 4.34 1a28A1 SER 793 HB3 0.17 0.04 0.07 -0.04 3.93 4.17 1a28A1 PHE 794 H 0.36 0.04 -0.26 -0.55 8.34 7.93 1a28A1 PHE 794 HA -0.14 0.11 0.42 -0.75 4.62 4.26 1a28A1 PHE 794 HB2 0.13 -0.03 0.05 -0.04 3.15 3.26 1a28A1 PHE 794 HB3 0.09 0.05 0.02 -0.04 3.06 3.19 1a28A1 PHE 794 HD2 -0.15 -0.00 -0.05 -0.04 7.28 7.04 1a28A1 PHE 794 HE2 -0.11 0.04 -0.08 -0.04 7.38 7.19 1a28A1 PHE 794 HZ -0.25 0.03 -0.08 -0.04 7.32 6.98 1a28A1 TYR 795 H 0.27 0.63 -0.19 -0.55 8.29 8.44 1a28A1 TYR 795 HA -0.10 0.00 0.38 -0.75 4.56 4.10 1a28A1 TYR 795 HB2 0.07 0.22 -0.03 -0.04 3.06 3.27 1a28A1 TYR 795 HB3 0.05 0.04 0.09 -0.04 2.98 3.12 1a28A1 TYR 795 HD2 0.07 -0.02 -0.02 -0.04 7.15 7.14 1a28A1 TYR 795 HE2 0.05 -0.04 -0.02 -0.04 6.85 6.80 1a28A1 SER 796 H 0.11 0.46 -0.29 -0.55 8.46 8.20 1a28A1 SER 796 HA -0.14 0.03 0.36 -0.75 4.49 3.98 1a28A1 SER 796 HB2 0.08 0.04 0.13 -0.04 3.95 4.16 1a28A1 SER 796 HB3 0.07 0.12 0.14 -0.04 3.93 4.22 1a28A1 LEU 797 H -0.12 0.30 -0.37 -0.55 8.37 7.63 1a28A1 LEU 797 HA -0.10 0.05 0.45 -0.75 4.35 4.00 1a28A1 LEU 797 HB2 -0.30 0.05 0.11 -0.04 1.64 1.46 1a28A1 LEU 797 HB3 -0.43 0.08 0.09 -0.04 1.64 1.34 1a28A1 LEU 797 HG -0.18 -0.04 -0.08 -0.04 1.64 1.30 1a28A1 LEU 797 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.77 1a28A1 LEU 797 HD23 -0.46 -0.01 -0.03 -0.04 0.89 0.35 1a28A1 CYS 798 H -0.39 0.56 -0.15 -0.55 8.50 7.98 1a28A1 CYS 798 HA -0.26 0.00 0.47 -0.75 4.58 4.04 1a28A1 CYS 798 HB2 -0.22 0.13 0.15 -0.04 2.97 2.99 1a28A1 CYS 798 HB3 -0.21 -0.04 -0.04 -0.04 2.97 2.63 1a28A1 LEU 799 H -0.21 0.57 -0.19 -0.55 8.37 8.00 1a28A1 LEU 799 HA 0.18 0.02 0.39 -0.75 4.35 4.19 1a28A1 LEU 799 HB2 -0.16 0.16 0.09 -0.04 1.64 1.68 1a28A1 LEU 799 HB3 -0.12 -0.03 -0.01 -0.04 1.64 1.44 1a28A1 LEU 799 HG -0.81 0.18 0.01 -0.04 1.64 0.98 1a28A1 LEU 799 HD13 -0.25 -0.02 -0.03 -0.04 0.93 0.59 1a28A1 LEU 799 HD23 -0.29 -0.02 -0.03 -0.04 0.89 0.51 1a28A1 THR 800 H -0.08 0.33 -0.40 -0.55 8.28 7.58 1a28A1 THR 800 HA -0.03 0.04 0.48 -0.75 4.39 4.13 1a28A1 THR 800 HB -0.07 0.20 0.19 -0.04 4.32 4.60 1a28A1 THR 800 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.05 1a28A1 MET 801 H -0.09 0.45 -0.09 -0.55 8.47 8.18 1a28A1 MET 801 HA -0.10 0.02 0.43 -0.75 4.52 4.12 1a28A1 MET 801 HB2 -0.21 0.10 0.17 -0.04 2.15 2.16 1a28A1 MET 801 HB3 -0.22 -0.05 0.02 -0.04 2.03 1.75 1a28A1 MET 801 HG2 -0.09 -0.04 0.01 -0.04 2.63 2.47 1a28A1 MET 801 HG3 -0.12 0.24 0.05 -0.04 2.56 2.68 1a28A1 MET 801 HE3 -0.06 -0.01 -0.13 -0.04 2.10 1.86 1a28A1 TRP 802 H 0.09 0.58 -0.25 -0.55 7.97 7.84 1a28A1 TRP 802 HA -0.15 -0.02 0.28 -0.75 4.62 3.98 1a28A1 TRP 802 HB2 -0.15 0.10 0.15 -0.04 3.23 3.28 1a28A1 TRP 802 HB3 -0.12 0.02 -0.07 -0.04 3.23 3.02 1a28A1 TRP 802 HD1 -0.10 -0.07 0.07 -0.04 7.22 7.08 1a28A1 TRP 802 HE1 -0.05 0.28 -0.22 -0.04 10.20 10.17 1a28A1 TRP 802 HE3 -0.17 0.02 -0.33 -0.04 7.59 7.06 1a28A1 TRP 802 HZ2 -0.01 0.14 -0.45 -0.04 7.44 7.09 1a28A1 TRP 802 HZ3 -0.00 -0.05 -0.16 -0.04 7.13 6.88 1a28A1 TRP 802 HH2 0.04 -0.18 -0.09 -0.04 7.19 6.92 1a28A1 GLN 803 H 0.03 0.37 -0.67 -0.55 8.47 7.65 1a28A1 GLN 803 HA -0.00 -0.00 0.37 -0.75 4.36 3.97 1a28A1 GLN 803 HB2 -0.04 0.15 0.08 -0.04 2.15 2.30 1a28A1 GLN 803 HB3 -0.04 -0.09 0.01 -0.04 2.02 1.86 1a28A1 GLN 803 HG2 -0.02 -0.08 0.05 -0.04 2.40 2.31 1a28A1 GLN 803 HG3 -0.01 0.20 0.15 -0.04 2.39 2.70 1a28A1 GLN 803 HE21 -0.02 -0.04 0.00 -0.04 6.97 6.88 1a28A1 GLN 803 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.60 1a28A1 ILE 804 H -0.12 0.50 -0.19 -0.55 8.25 7.89 1a28A1 ILE 804 HA -0.28 0.03 0.49 -0.75 4.18 3.67 1a28A1 ILE 804 HB -0.33 0.11 0.16 -0.04 1.89 1.79 1a28A1 ILE 804 HG12 -0.10 -0.04 -0.01 -0.04 1.49 1.29 1a28A1 ILE 804 HG13 -0.12 0.12 0.10 -0.04 1.21 1.26 1a28A1 ILE 804 HG23 -0.82 -0.02 -0.07 -0.04 0.93 -0.03 1a28A1 ILE 804 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 1a28A1 PRO 805 HA -0.28 0.03 0.43 -0.51 4.44 4.11 1a28A1 PRO 805 HB2 0.11 0.19 0.05 -0.04 2.28 2.59 1a28A1 PRO 805 HB3 -0.02 -0.06 0.09 -0.04 2.02 1.98 1a28A1 PRO 805 HG2 -0.24 0.03 0.03 -0.04 2.03 1.80 1a28A1 PRO 805 HG3 -0.24 -0.04 0.18 -0.04 2.03 1.89 1a28A1 PRO 805 HD2 -0.04 0.36 0.00 -0.04 3.68 3.95 1a28A1 PRO 805 HD3 -0.25 0.17 0.17 -0.04 3.65 3.70 1a28A1 GLN 806 H -0.02 0.49 -0.40 -0.55 8.47 7.99 1a28A1 GLN 806 HA -0.00 0.05 0.44 -0.75 4.36 4.09 1a28A1 GLN 806 HB2 -0.03 0.14 0.13 -0.04 2.15 2.35 1a28A1 GLN 806 HB3 -0.03 -0.08 0.02 -0.04 2.02 1.88 1a28A1 GLN 806 HG2 0.11 0.51 0.09 -0.04 2.40 3.07 1a28A1 GLN 806 HG3 -0.05 -0.09 -0.05 -0.04 2.39 2.15 1a28A1 GLN 806 HE21 -0.16 -0.01 -0.02 -0.04 6.97 6.74 1a28A1 GLN 806 HE22 -0.20 -0.05 -0.02 -0.04 7.69 7.37 1a28A1 GLU 807 H -0.11 0.54 -0.06 -0.55 8.60 8.42 1a28A1 GLU 807 HA -0.01 0.01 0.53 -0.75 4.29 4.07 1a28A1 GLU 807 HB2 -0.06 0.11 0.17 -0.04 2.09 2.27 1a28A1 GLU 807 HB3 0.04 -0.07 0.04 -0.04 1.99 1.95 1a28A1 GLU 807 HG2 -0.04 0.20 0.10 -0.04 2.34 2.56 1a28A1 GLU 807 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.27 1a28A1 PHE 808 H -0.10 0.53 -0.22 -0.55 8.34 8.00 1a28A1 PHE 808 HA -0.29 -0.06 0.38 -0.75 4.62 3.90 1a28A1 PHE 808 HB2 -0.47 0.15 0.17 -0.04 3.15 2.96 1a28A1 PHE 808 HB3 -1.44 -0.03 -0.04 -0.04 3.06 1.51 1a28A1 PHE 808 HD2 -0.17 -0.00 -0.22 -0.04 7.28 6.84 1a28A1 PHE 808 HE2 -0.08 -0.00 -0.11 -0.04 7.38 7.15 1a28A1 PHE 808 HZ -1.26 0.00 -0.06 -0.04 7.32 5.97 1a28A1 VAL 809 H -0.09 0.59 -0.16 -0.55 8.24 8.04 1a28A1 VAL 809 HA 0.05 0.02 0.42 -0.75 4.13 3.87 1a28A1 VAL 809 HB 0.01 0.11 0.19 -0.04 2.12 2.38 1a28A1 VAL 809 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 1a28A1 VAL 809 HG23 0.13 0.05 -0.04 -0.04 0.95 1.06 1a28A1 LYS 810 H -0.02 0.52 -0.09 -0.55 8.42 8.28 1a28A1 LYS 810 HA 0.00 0.01 0.39 -0.75 4.32 3.97 1a28A1 LYS 810 HB2 -0.01 0.07 0.15 -0.04 1.87 2.04 1a28A1 LYS 810 HB3 0.00 0.03 0.18 -0.04 1.79 1.96 1a28A1 LYS 810 HG2 0.01 -0.00 -0.14 -0.04 1.46 1.28 1a28A1 LYS 810 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 1a28A1 LYS 810 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1a28A1 LYS 810 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 1a28A1 LYS 810 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1a28A1 LYS 810 HE3 -0.01 0.11 -0.04 -0.04 2.99 3.01 1a28A1 LEU 811 H 0.00 0.66 -0.11 -0.55 8.37 8.37 1a28A1 LEU 811 HA 0.02 0.08 0.59 -0.75 4.35 4.28 1a28A1 LEU 811 HB2 0.02 0.07 0.04 -0.04 1.64 1.73 1a28A1 LEU 811 HB3 0.02 -0.08 0.00 -0.04 1.64 1.54 1a28A1 LEU 811 HG 0.03 0.05 0.02 -0.04 1.64 1.69 1a28A1 LEU 811 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.81 1a28A1 LEU 811 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1a28A1 GLN 812 H -0.02 0.30 -0.49 -0.55 8.47 7.71 1a28A1 GLN 812 HA 0.08 0.08 0.33 -0.75 4.36 4.10 1a28A1 GLN 812 HB2 0.04 0.09 -0.03 -0.04 2.15 2.21 1a28A1 GLN 812 HB3 0.07 -0.10 0.15 -0.04 2.02 2.09 1a28A1 GLN 812 HG2 0.07 0.07 0.05 -0.04 2.40 2.55 1a28A1 GLN 812 HG3 0.03 0.12 -0.22 -0.04 2.39 2.28 1a28A1 GLN 812 HE21 0.02 -0.09 0.00 -0.04 6.97 6.86 1a28A1 GLN 812 HE22 0.02 0.08 0.01 -0.04 7.69 7.76 1a28A1 VAL 813 H -0.15 0.25 -0.04 -0.55 8.24 7.75 1a28A1 VAL 813 HA 0.01 0.01 0.35 -0.75 4.13 3.74 1a28A1 VAL 813 HB -0.42 -0.01 0.04 -0.04 2.12 1.69 1a28A1 VAL 813 HG13 -0.10 -0.00 -0.16 -0.04 0.97 0.67 1a28A1 VAL 813 HG23 -0.09 0.01 -0.05 -0.04 0.95 0.78 1a28A1 SER 814 H 0.07 0.05 0.18 -0.55 8.46 8.21 1a28A1 SER 814 HA 0.23 0.28 0.73 -0.75 4.49 4.98 1a28A1 SER 814 HB2 0.09 -0.05 0.15 -0.04 3.95 4.09 1a28A1 SER 814 HB3 0.08 0.21 0.11 -0.04 3.93 4.28 1a28A1 GLN 815 H 0.22 0.24 0.16 -0.55 8.47 8.54 1a28A1 GLN 815 HA -0.47 0.12 0.39 -0.75 4.36 3.65 1a28A1 GLN 815 HB2 0.26 0.08 0.13 -0.04 2.15 2.58 1a28A1 GLN 815 HB3 0.08 -0.04 0.13 -0.04 2.02 2.15 1a28A1 GLN 815 HG2 0.06 0.04 -0.01 -0.04 2.40 2.45 1a28A1 GLN 815 HG3 -0.01 -0.01 -0.20 -0.04 2.39 2.13 1a28A1 GLN 815 HE21 0.15 0.04 -0.02 -0.04 6.97 7.10 1a28A1 GLN 815 HE22 0.14 0.01 -0.00 -0.04 7.69 7.80 1a28A1 GLU 816 H 0.03 0.10 -0.16 -0.55 8.60 8.02 1a28A1 GLU 816 HA -0.01 0.11 0.35 -0.75 4.29 3.99 1a28A1 GLU 816 HB2 0.02 0.02 0.05 -0.04 2.09 2.14 1a28A1 GLU 816 HB3 0.01 0.02 0.02 -0.04 1.99 2.01 1a28A1 GLU 816 HG2 0.02 0.08 0.03 -0.04 2.34 2.42 1a28A1 GLU 816 HG3 0.02 0.03 -0.01 -0.04 2.34 2.33 1a28A1 GLU 817 H 0.01 0.07 -0.28 -0.55 8.60 7.85 1a28A1 GLU 817 HA 0.00 0.08 0.50 -0.75 4.29 4.12 1a28A1 GLU 817 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 1a28A1 GLU 817 HB3 0.01 0.03 -0.03 -0.04 1.99 1.95 1a28A1 GLU 817 HG2 0.03 0.05 -0.07 -0.04 2.34 2.31 1a28A1 GLU 817 HG3 0.03 -0.03 -0.11 -0.04 2.34 2.19 1a28A1 PHE 818 H -0.07 0.67 -0.12 -0.55 8.34 8.27 1a28A1 PHE 818 HA -0.16 0.01 0.37 -0.75 4.62 4.08 1a28A1 PHE 818 HB2 -0.83 0.00 -0.02 -0.04 3.15 2.26 1a28A1 PHE 818 HB3 -1.09 0.10 0.11 -0.04 3.06 2.14 1a28A1 PHE 818 HD2 -0.85 0.02 -0.08 -0.04 7.28 6.33 1a28A1 PHE 818 HE2 -0.51 0.04 -0.14 -0.04 7.38 6.73 1a28A1 PHE 818 HZ -0.16 0.00 -0.08 -0.04 7.32 7.04 1a28A1 LEU 819 H -0.17 0.52 -0.22 -0.55 8.37 7.95 1a28A1 LEU 819 HA -0.45 0.05 0.38 -0.75 4.35 3.58 1a28A1 LEU 819 HB2 -0.06 0.06 0.09 -0.04 1.64 1.69 1a28A1 LEU 819 HB3 -0.03 -0.03 -0.05 -0.04 1.64 1.49 1a28A1 LEU 819 HG -0.10 0.20 0.06 -0.04 1.64 1.76 1a28A1 LEU 819 HD13 -0.00 -0.04 -0.14 -0.04 0.93 0.71 1a28A1 LEU 819 HD23 -0.09 0.01 -0.09 -0.04 0.89 0.69 1a28A1 CYS 820 H -0.06 0.35 -0.23 -0.55 8.50 8.02 1a28A1 CYS 820 HA 0.07 0.05 0.49 -0.75 4.58 4.44 1a28A1 CYS 820 HB2 0.02 0.08 0.12 -0.04 2.97 3.15 1a28A1 CYS 820 HB3 0.09 0.02 0.02 -0.04 2.97 3.05 1a28A1 MET 821 H -0.06 0.58 -0.09 -0.55 8.47 8.34 1a28A1 MET 821 HA -0.08 0.01 0.44 -0.75 4.52 4.14 1a28A1 MET 821 HB2 0.16 0.10 0.10 -0.04 2.15 2.47 1a28A1 MET 821 HB3 -0.01 -0.04 0.00 -0.04 2.03 1.94 1a28A1 MET 821 HG2 -0.05 -0.05 -0.02 -0.04 2.63 2.46 1a28A1 MET 821 HG3 -0.01 0.19 0.08 -0.04 2.56 2.79 1a28A1 MET 821 HE3 0.21 -0.00 -0.02 -0.04 2.10 2.25 1a28A1 LYS 822 H -0.25 0.55 -0.31 -0.55 8.42 7.85 1a28A1 LYS 822 HA -0.31 0.00 0.35 -0.75 4.32 3.61 1a28A1 LYS 822 HB2 -0.64 0.09 0.07 -0.04 1.87 1.35 1a28A1 LYS 822 HB3 -0.29 0.12 0.05 -0.04 1.79 1.63 1a28A1 LYS 822 HG2 -0.37 -0.01 -0.09 -0.04 1.46 0.94 1a28A1 LYS 822 HG3 -0.13 -0.06 0.05 -0.04 1.46 1.28 1a28A1 LYS 822 HD2 -0.28 -0.01 -0.02 -0.04 1.69 1.35 1a28A1 LYS 822 HD3 -0.27 -0.02 -0.05 -0.04 1.68 1.29 1a28A1 LYS 822 HE2 -0.31 -0.01 -0.04 -0.04 2.99 2.59 1a28A1 LYS 822 HE3 -0.53 0.05 -0.03 -0.04 2.99 2.43 1a28A1 VAL 823 H -0.08 0.34 -0.29 -0.55 8.24 7.67 1a28A1 VAL 823 HA 0.05 0.04 0.43 -0.75 4.13 3.91 1a28A1 VAL 823 HB -0.29 0.11 0.12 -0.04 2.12 2.02 1a28A1 VAL 823 HG13 -1.12 -0.02 -0.11 -0.04 0.97 -0.32 1a28A1 VAL 823 HG23 -0.11 0.06 0.05 -0.04 0.95 0.91 1a28A1 LEU 824 H -0.08 0.49 -0.18 -0.55 8.37 8.05 1a28A1 LEU 824 HA -0.01 0.01 0.33 -0.75 4.35 3.93 1a28A1 LEU 824 HB2 -0.03 0.12 0.10 -0.04 1.64 1.79 1a28A1 LEU 824 HB3 0.13 -0.03 -0.03 -0.04 1.64 1.67 1a28A1 LEU 824 HG 0.05 0.14 -0.02 -0.04 1.64 1.77 1a28A1 LEU 824 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.81 1a28A1 LEU 824 HD23 0.16 -0.03 -0.09 -0.04 0.89 0.90 1a28A1 LEU 825 H -0.15 0.38 -0.48 -0.55 8.37 7.57 1a28A1 LEU 825 HA -0.12 0.05 0.42 -0.75 4.35 3.95 1a28A1 LEU 825 HB2 -0.25 0.19 0.10 -0.04 1.64 1.64 1a28A1 LEU 825 HB3 -0.18 -0.09 -0.12 -0.04 1.64 1.22 1a28A1 LEU 825 HG -0.62 0.09 -0.04 -0.04 1.64 1.03 1a28A1 LEU 825 HD13 -0.66 -0.04 -0.13 -0.04 0.93 0.06 1a28A1 LEU 825 HD23 -0.29 -0.02 -0.01 -0.04 0.89 0.53 1a28A1 LEU 826 H -0.00 0.40 -0.19 -0.55 8.37 8.03 1a28A1 LEU 826 HA 0.08 -0.01 0.43 -0.75 4.35 4.09 1a28A1 LEU 826 HB2 0.16 -0.02 0.11 -0.04 1.64 1.85 1a28A1 LEU 826 HB3 -0.01 0.25 0.16 -0.04 1.64 2.00 1a28A1 LEU 826 HG 0.03 -0.02 -0.24 -0.04 1.64 1.37 1a28A1 LEU 826 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.85 1a28A1 LEU 826 HD23 -0.72 -0.01 -0.03 -0.04 0.89 0.08 1a28A1 LEU 827 H 0.05 0.33 -0.52 -0.55 8.37 7.68 1a28A1 LEU 827 HA 0.37 0.10 0.67 -0.75 4.35 4.73 1a28A1 LEU 827 HB2 0.02 0.06 0.06 -0.04 1.64 1.75 1a28A1 LEU 827 HB3 0.04 -0.10 0.13 -0.04 1.64 1.67 1a28A1 LEU 827 HG -0.03 0.21 -0.07 -0.04 1.64 1.72 1a28A1 LEU 827 HD13 -0.14 -0.03 -0.15 -0.04 0.93 0.58 1a28A1 LEU 827 HD23 0.27 -0.01 -0.16 -0.04 0.89 0.96 1a28A1 ASN 828 H 0.12 0.39 -0.47 -0.55 8.53 8.02 1a28A1 ASN 828 HA 0.12 0.16 0.81 -0.75 4.76 5.10 1a28A1 ASN 828 HB2 -0.00 0.09 0.20 -0.04 2.88 3.13 1a28A1 ASN 828 HB3 0.03 -0.06 0.07 -0.04 2.79 2.79 1a28A1 ASN 828 HD21 -0.05 -0.07 -0.06 -0.04 7.03 6.81 1a28A1 ASN 828 HD22 -0.39 -0.04 0.02 -0.04 7.74 7.29 1a28A1 THR 829 H 0.19 0.28 -0.17 -0.55 8.28 8.03 1a28A1 THR 829 HA 0.09 0.19 0.80 -0.75 4.39 4.72 1a28A1 THR 829 HB 0.22 -0.02 -0.07 -0.04 4.32 4.42 1a28A1 THR 829 HG23 -0.12 -0.01 -0.28 -0.04 1.22 0.77 1a28A1 ILE 830 H 0.05 0.56 0.18 -0.55 8.25 8.48 1a28A1 ILE 830 HA 0.09 0.18 0.75 -0.75 4.18 4.45 1a28A1 ILE 830 HB -0.21 -0.10 0.05 -0.04 1.89 1.59 1a28A1 ILE 830 HG12 -0.03 0.11 -0.01 -0.04 1.49 1.52 1a28A1 ILE 830 HG13 -0.04 0.14 -0.22 -0.04 1.21 1.05 1a28A1 ILE 830 HG23 -0.54 -0.01 -0.25 -0.04 0.93 0.09 1a28A1 ILE 830 HD13 -0.10 -0.04 -0.05 -0.04 0.88 0.65 1a28A1 PRO 831 HA 0.14 0.14 0.52 -0.51 4.44 4.73 1a28A1 PRO 831 HB2 -0.01 0.08 -0.01 -0.04 2.28 2.29 1a28A1 PRO 831 HB3 0.05 0.06 0.12 -0.04 2.02 2.21 1a28A1 PRO 831 HG2 -0.08 0.02 -0.00 -0.04 2.03 1.92 1a28A1 PRO 831 HG3 0.01 0.09 0.01 -0.04 2.03 2.09 1a28A1 PRO 831 HD2 -0.09 -0.00 -0.16 -0.04 3.68 3.38 1a28A1 PRO 831 HD3 -0.10 0.15 0.12 -0.04 3.65 3.79 1a28A1 LEU 832 H 0.02 0.27 0.16 -0.55 8.37 8.27 1a28A1 LEU 832 HA -0.02 0.12 0.33 -0.75 4.35 4.03 1a28A1 LEU 832 HB2 -0.01 -0.04 0.06 -0.04 1.64 1.62 1a28A1 LEU 832 HB3 -0.01 0.02 -0.02 -0.04 1.64 1.59 1a28A1 LEU 832 HG -0.02 0.11 -0.37 -0.04 1.64 1.32 1a28A1 LEU 832 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 1a28A1 LEU 832 HD23 -0.03 0.04 -0.20 -0.04 0.89 0.66 1a28A1 GLU 833 H -0.01 0.04 -0.27 -0.55 8.60 7.81 1a28A1 GLU 833 HA -0.02 0.17 0.66 -0.75 4.29 4.35 1a28A1 GLU 833 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 1a28A1 GLU 833 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.92 1a28A1 GLU 833 HG2 -0.04 0.22 -0.20 -0.04 2.34 2.28 1a28A1 GLU 833 HG3 -0.03 -0.04 -0.03 -0.04 2.34 2.20 1a28A1 GLY 834 H -0.03 0.45 -0.60 -0.55 8.43 7.69 1a28A1 GLY 834 HA2 -0.08 0.07 0.25 -0.51 4.01 3.74 1a28A1 GLY 834 HA3 -0.05 0.11 0.51 -0.51 4.01 4.06 1a28A1 LEU 835 H -0.13 0.10 0.12 -0.55 8.37 7.91 1a28A1 LEU 835 HA -0.13 0.18 0.70 -0.75 4.35 4.35 1a28A1 LEU 835 HB2 -0.17 -0.02 -0.11 -0.04 1.64 1.30 1a28A1 LEU 835 HB3 -0.14 -0.18 0.00 -0.04 1.64 1.28 1a28A1 LEU 835 HG -0.38 0.01 -0.04 -0.04 1.64 1.18 1a28A1 LEU 835 HD13 -0.70 0.03 -0.04 -0.04 0.93 0.18 1a28A1 LEU 835 HD23 -0.21 0.02 0.02 -0.04 0.89 0.68 1a28A1 ARG 836 H -0.15 0.12 0.14 -0.55 8.46 8.02 1a28A1 ARG 836 HA -0.10 0.19 0.45 -0.75 4.34 4.12 1a28A1 ARG 836 HB2 -0.26 -0.13 0.13 -0.04 1.90 1.59 1a28A1 ARG 836 HB3 -0.23 0.07 0.09 -0.04 1.80 1.69 1a28A1 ARG 836 HG2 -0.21 0.12 0.04 -0.04 1.67 1.57 1a28A1 ARG 836 HG3 -0.27 -0.03 0.09 -0.04 1.67 1.41 1a28A1 ARG 836 HD2 -0.44 0.04 0.02 -0.04 3.22 2.80 1a28A1 ARG 836 HD3 -1.61 -0.12 0.05 -0.04 3.22 1.50 1a28A1 SER 837 H -0.04 0.05 -0.12 -0.55 8.46 7.80 1a28A1 SER 837 HA 0.02 0.23 0.80 -0.75 4.49 4.79 1a28A1 SER 837 HB2 0.02 0.02 0.23 -0.04 3.95 4.18 1a28A1 SER 837 HB3 0.04 0.06 0.23 -0.04 3.93 4.21 1a28A1 GLN 838 H -0.00 0.48 -0.48 -0.55 8.47 7.93 1a28A1 GLN 838 HA 0.07 0.04 0.36 -0.75 4.36 4.08 1a28A1 GLN 838 HB2 -0.01 0.26 0.14 -0.04 2.15 2.49 1a28A1 GLN 838 HB3 0.02 -0.00 0.08 -0.04 2.02 2.08 1a28A1 GLN 838 HG2 0.02 0.09 0.01 -0.04 2.40 2.48 1a28A1 GLN 838 HG3 0.09 -0.02 -0.10 -0.04 2.39 2.32 1a28A1 GLN 838 HE21 0.01 0.08 -0.01 -0.04 6.97 7.01 1a28A1 GLN 838 HE22 0.18 0.01 -0.00 -0.04 7.69 7.84 1a28A1 THR 839 H 0.04 0.16 -0.09 -0.55 8.28 7.84 1a28A1 THR 839 HA 0.05 0.11 0.43 -0.75 4.39 4.23 1a28A1 THR 839 HB 0.03 -0.04 0.08 -0.04 4.32 4.34 1a28A1 THR 839 HG23 0.02 0.02 -0.11 -0.04 1.22 1.10 1a28A1 GLN 840 H 0.05 0.07 -0.20 -0.55 8.47 7.84 1a28A1 GLN 840 HA 0.03 0.06 0.39 -0.75 4.36 4.09 1a28A1 GLN 840 HB2 0.05 0.02 0.09 -0.04 2.15 2.27 1a28A1 GLN 840 HB3 0.03 0.07 -0.04 -0.04 2.02 2.04 1a28A1 GLN 840 HG2 0.01 0.01 0.02 -0.04 2.40 2.41 1a28A1 GLN 840 HG3 0.02 -0.09 0.05 -0.04 2.39 2.33 1a28A1 GLN 840 HE21 -0.01 0.12 0.03 -0.04 6.97 7.07 1a28A1 GLN 840 HE22 0.00 -0.06 -0.01 -0.04 7.69 7.59 1a28A1 PHE 841 H 0.19 0.44 -0.26 -0.55 8.34 8.15 1a28A1 PHE 841 HA 0.03 0.05 0.41 -0.75 4.62 4.35 1a28A1 PHE 841 HB2 -0.00 -0.06 0.07 -0.04 3.15 3.11 1a28A1 PHE 841 HB3 0.00 0.05 0.20 -0.04 3.06 3.27 1a28A1 PHE 841 HD2 0.03 -0.00 -0.06 -0.04 7.28 7.20 1a28A1 PHE 841 HE2 0.03 0.02 -0.04 -0.04 7.38 7.35 1a28A1 PHE 841 HZ 0.03 0.32 -0.05 -0.04 7.32 7.57 1a28A1 GLU 842 H 0.15 0.60 -0.05 -0.55 8.60 8.75 1a28A1 GLU 842 HA -0.13 0.05 0.41 -0.75 4.29 3.87 1a28A1 GLU 842 HB2 0.08 0.11 0.21 -0.04 2.09 2.46 1a28A1 GLU 842 HB3 0.02 -0.01 -0.03 -0.04 1.99 1.93 1a28A1 GLU 842 HG2 0.04 -0.02 0.00 -0.04 2.34 2.32 1a28A1 GLU 842 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 1a28A1 GLU 843 H -0.01 0.50 -0.12 -0.55 8.60 8.43 1a28A1 GLU 843 HA -0.02 0.00 0.44 -0.75 4.29 3.96 1a28A1 GLU 843 HB2 -0.00 0.11 0.15 -0.04 2.09 2.30 1a28A1 GLU 843 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.90 1a28A1 GLU 843 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 1a28A1 GLU 843 HG3 0.00 0.06 0.05 -0.04 2.34 2.42 1a28A1 MET 844 H -0.05 0.52 -0.22 -0.55 8.47 8.17 1a28A1 MET 844 HA 0.03 -0.01 0.40 -0.75 4.52 4.19 1a28A1 MET 844 HB2 0.03 0.03 0.09 -0.04 2.15 2.26 1a28A1 MET 844 HB3 -0.08 0.11 0.16 -0.04 2.03 2.18 1a28A1 MET 844 HG2 0.16 -0.00 -0.23 -0.04 2.63 2.51 1a28A1 MET 844 HG3 0.27 -0.01 0.01 -0.04 2.56 2.78 1a28A1 MET 844 HE3 0.04 0.03 -0.10 -0.04 2.10 2.03 1a28A1 ARG 845 H -0.29 0.66 -0.05 -0.55 8.46 8.23 1a28A1 ARG 845 HA -0.03 0.01 0.36 -0.75 4.34 3.93 1a28A1 ARG 845 HB2 -0.70 0.09 0.14 -0.04 1.90 1.39 1a28A1 ARG 845 HB3 -0.25 0.04 0.15 -0.04 1.80 1.70 1a28A1 ARG 845 HG2 -0.05 -0.08 -0.09 -0.04 1.67 1.41 1a28A1 ARG 845 HG3 -0.08 -0.01 0.04 -0.04 1.67 1.57 1a28A1 ARG 845 HD2 -0.23 0.10 0.03 -0.04 3.22 3.08 1a28A1 ARG 845 HD3 -0.12 -0.08 -0.02 -0.04 3.22 2.96 1a28A1 SER 846 H -0.05 0.63 -0.13 -0.55 8.46 8.36 1a28A1 SER 846 HA 0.04 -0.00 0.42 -0.75 4.49 4.20 1a28A1 SER 846 HB2 -0.02 0.09 0.15 -0.04 3.95 4.13 1a28A1 SER 846 HB3 -0.00 -0.07 0.02 -0.04 3.93 3.84 1a28A1 SER 847 H -0.03 0.60 -0.19 -0.55 8.46 8.30 1a28A1 SER 847 HA -0.08 -0.02 0.46 -0.75 4.49 4.09 1a28A1 SER 847 HB2 -0.17 0.20 0.17 -0.04 3.95 4.12 1a28A1 SER 847 HB3 -0.25 -0.09 0.03 -0.04 3.93 3.57 1a28A1 TYR 848 H 0.11 0.58 -0.15 -0.55 8.29 8.27 1a28A1 TYR 848 HA 0.00 -0.00 0.61 -0.75 4.56 4.41 1a28A1 TYR 848 HB2 -0.01 0.16 0.10 -0.04 3.06 3.27 1a28A1 TYR 848 HB3 0.00 -0.03 0.02 -0.04 2.98 2.94 1a28A1 TYR 848 HD2 -0.03 0.11 -0.00 -0.04 7.15 7.19 1a28A1 TYR 848 HE2 -0.03 0.04 -0.02 -0.04 6.85 6.80 1a28A1 ILE 849 H 0.12 0.53 -0.13 -0.55 8.25 8.22 1a28A1 ILE 849 HA 0.19 0.03 0.50 -0.75 4.18 4.15 1a28A1 ILE 849 HB 0.14 0.10 0.19 -0.04 1.89 2.28 1a28A1 ILE 849 HG12 0.38 -0.05 0.01 -0.04 1.49 1.79 1a28A1 ILE 849 HG13 0.20 0.26 0.04 -0.04 1.21 1.67 1a28A1 ILE 849 HG23 0.32 -0.02 -0.07 -0.04 0.93 1.12 1a28A1 ILE 849 HD13 0.29 -0.02 -0.07 -0.04 0.88 1.04 1a28A1 ARG 850 H 0.03 0.61 -0.14 -0.55 8.46 8.41 1a28A1 ARG 850 HA -0.01 0.01 0.43 -0.75 4.34 4.02 1a28A1 ARG 850 HB2 -0.04 0.16 0.17 -0.04 1.90 2.15 1a28A1 ARG 850 HB3 -0.03 -0.07 0.05 -0.04 1.80 1.70 1a28A1 ARG 850 HG2 -0.03 -0.06 0.04 -0.04 1.67 1.58 1a28A1 ARG 850 HG3 -0.01 0.24 0.08 -0.04 1.67 1.94 1a28A1 ARG 850 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.12 1a28A1 ARG 850 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1a28A1 GLU 851 H -0.01 0.34 -0.36 -0.55 8.60 8.03 1a28A1 GLU 851 HA -0.02 0.01 0.51 -0.75 4.29 4.04 1a28A1 GLU 851 HB2 -0.13 0.17 0.15 -0.04 2.09 2.24 1a28A1 GLU 851 HB3 0.04 0.10 0.09 -0.04 1.99 2.18 1a28A1 GLU 851 HG2 -0.03 0.01 -0.07 -0.04 2.34 2.20 1a28A1 GLU 851 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.25 1a28A1 LEU 852 H 0.09 0.58 -0.18 -0.55 8.37 8.32 1a28A1 LEU 852 HA 0.06 -0.01 0.45 -0.75 4.35 4.10 1a28A1 LEU 852 HB2 0.07 0.03 0.07 -0.04 1.64 1.77 1a28A1 LEU 852 HB3 0.16 0.19 0.17 -0.04 1.64 2.12 1a28A1 LEU 852 HG 0.15 -0.03 -0.25 -0.04 1.64 1.47 1a28A1 LEU 852 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 1a28A1 LEU 852 HD23 -0.16 0.00 -0.05 -0.04 0.89 0.65 1a28A1 ILE 853 H 0.08 0.46 -0.28 -0.55 8.25 7.96 1a28A1 ILE 853 HA 0.09 0.01 0.45 -0.75 4.18 3.98 1a28A1 ILE 853 HB -0.04 0.18 0.18 -0.04 1.89 2.17 1a28A1 ILE 853 HG12 -0.39 -0.06 0.04 -0.04 1.49 1.04 1a28A1 ILE 853 HG13 -0.01 0.21 0.10 -0.04 1.21 1.47 1a28A1 ILE 853 HG23 -0.08 -0.02 -0.08 -0.04 0.93 0.71 1a28A1 ILE 853 HD13 -0.32 -0.02 -0.02 -0.04 0.88 0.48 1a28A1 LYS 854 H 0.01 0.44 -0.17 -0.55 8.42 8.15 1a28A1 LYS 854 HA 0.00 0.02 0.40 -0.75 4.32 3.99 1a28A1 LYS 854 HB2 0.00 0.13 0.19 -0.04 1.87 2.15 1a28A1 LYS 854 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.78 1a28A1 LYS 854 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.43 1a28A1 LYS 854 HG3 -0.02 0.23 0.13 -0.04 1.46 1.76 1a28A1 LYS 854 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.62 1a28A1 LYS 854 HD3 -0.02 -0.02 0.04 -0.04 1.68 1.64 1a28A1 LYS 854 HE2 -0.03 -0.05 -0.00 -0.04 2.99 2.86 1a28A1 LYS 854 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.93 1a28A1 ALA 855 H 0.03 0.52 -0.21 -0.55 8.40 8.19 1a28A1 ALA 855 HA 0.02 -0.00 0.38 -0.75 4.34 3.98 1a28A1 ALA 855 HB3 0.03 -0.01 -0.07 -0.04 1.41 1.32 1a28A1 ILE 856 H 0.05 0.58 -0.20 -0.55 8.25 8.13 1a28A1 ILE 856 HA 0.04 -0.03 0.42 -0.75 4.18 3.86 1a28A1 ILE 856 HB 0.08 0.18 0.22 -0.04 1.89 2.33 1a28A1 ILE 856 HG12 0.07 -0.07 -0.00 -0.04 1.49 1.44 1a28A1 ILE 856 HG13 0.08 0.15 0.07 -0.04 1.21 1.47 1a28A1 ILE 856 HG23 0.07 0.01 -0.03 -0.04 0.93 0.94 1a28A1 ILE 856 HD13 0.20 -0.02 -0.11 -0.04 0.88 0.90 1a28A1 GLY 857 H 0.02 0.55 -0.15 -0.55 8.43 8.30 1a28A1 GLY 857 HA2 0.02 0.13 0.37 -0.51 4.01 4.02 1a28A1 GLY 857 HA3 0.01 0.03 0.30 -0.51 4.01 3.84 1a28A1 LEU 858 H 0.02 0.38 -0.49 -0.55 8.37 7.73 1a28A1 LEU 858 HA 0.01 0.03 0.38 -0.75 4.35 4.02 1a28A1 LEU 858 HB2 0.02 0.13 0.10 -0.04 1.64 1.85 1a28A1 LEU 858 HB3 0.02 -0.10 0.06 -0.04 1.64 1.58 1a28A1 LEU 858 HG 0.02 0.26 0.15 -0.04 1.64 2.03 1a28A1 LEU 858 HD13 0.02 -0.05 0.04 -0.04 0.93 0.89 1a28A1 LEU 858 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1a28A1 ARG 859 H 0.02 0.27 -0.31 -0.55 8.46 7.89 1a28A1 ARG 859 HA 0.02 0.16 0.87 -0.75 4.34 4.63 1a28A1 ARG 859 HB2 0.03 0.04 0.02 -0.04 1.90 1.94 1a28A1 ARG 859 HB3 0.02 -0.03 0.10 -0.04 1.80 1.85 1a28A1 ARG 859 HG2 0.02 0.05 -0.05 -0.04 1.67 1.65 1a28A1 ARG 859 HG3 0.03 -0.07 -0.41 -0.04 1.67 1.17 1a28A1 ARG 859 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.18 1a28A1 ARG 859 HD3 0.03 0.03 0.01 -0.04 3.22 3.25 1a28A1 GLN 860 H 0.02 0.49 0.11 -0.55 8.47 8.55 1a28A1 GLN 860 HA 0.02 0.08 0.93 -0.75 4.36 4.64 1a28A1 GLN 860 HB2 0.04 0.11 0.06 -0.04 2.15 2.32 1a28A1 GLN 860 HB3 0.03 -0.15 -0.10 -0.04 2.02 1.77 1a28A1 GLN 860 HG2 0.04 0.03 -0.05 -0.04 2.40 2.38 1a28A1 GLN 860 HG3 0.05 -0.04 -0.01 -0.04 2.39 2.35 1a28A1 GLN 860 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.93 1a28A1 GLN 860 HE22 0.03 0.04 -0.04 -0.04 7.69 7.68 1a28A1 LYS 861 H 0.01 0.23 -0.05 -0.55 8.42 8.06 1a28A1 LYS 861 HA 0.01 0.15 0.39 -0.75 4.32 4.12 1a28A1 LYS 861 HB2 0.01 -0.03 -0.01 -0.04 1.87 1.80 1a28A1 LYS 861 HB3 0.01 0.09 0.05 -0.04 1.79 1.90 1a28A1 LYS 861 HG2 0.01 0.08 0.16 -0.04 1.46 1.67 1a28A1 LYS 861 HG3 0.01 -0.19 0.11 -0.04 1.46 1.35 1a28A1 LYS 861 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 1a28A1 LYS 861 HD3 0.01 0.07 0.04 -0.04 1.68 1.76 1a28A1 LYS 861 HE2 0.01 0.07 0.07 -0.04 2.99 3.10 1a28A1 LYS 861 HE3 0.01 -0.07 0.05 -0.04 2.99 2.93 1a28A1 GLY 862 H 0.01 0.07 -0.01 -0.55 8.43 7.95 1a28A1 GLY 862 HA2 0.01 0.07 0.41 -0.51 4.01 3.99 1a28A1 GLY 862 HA3 0.01 -0.07 0.35 -0.51 4.01 3.79 1a28A1 VAL 863 H 0.00 0.16 0.24 -0.55 8.24 8.09 1a28A1 VAL 863 HA 0.00 0.24 0.49 -0.75 4.13 4.11 1a28A1 VAL 863 HB -0.00 0.05 0.09 -0.04 2.12 2.21 1a28A1 VAL 863 HG13 -0.00 0.03 0.10 -0.04 0.97 1.06 1a28A1 VAL 863 HG23 0.00 -0.01 0.03 -0.04 0.95 0.94 1a28A1 VAL 864 H 0.01 0.02 -0.07 -0.55 8.24 7.65 1a28A1 VAL 864 HA 0.02 0.23 0.72 -0.75 4.13 4.34 1a28A1 VAL 864 HB 0.00 0.04 0.06 -0.04 2.12 2.18 1a28A1 VAL 864 HG13 0.01 0.01 -0.02 -0.04 0.97 0.92 1a28A1 VAL 864 HG23 0.00 0.02 -0.02 -0.04 0.95 0.92 1a28A1 SER 865 H 0.02 -0.03 -0.16 -0.55 8.46 7.74 1a28A1 SER 865 HA 0.03 0.12 0.41 -0.75 4.49 4.29 1a28A1 SER 865 HB2 0.02 -0.01 0.10 -0.04 3.95 4.02 1a28A1 SER 865 HB3 0.02 -0.02 0.06 -0.04 3.93 3.96 1a28A1 SER 866 H 0.03 0.55 -0.36 -0.55 8.46 8.13 1a28A1 SER 866 HA 0.06 0.06 0.40 -0.75 4.49 4.26 1a28A1 SER 866 HB2 0.03 -0.05 -0.01 -0.04 3.95 3.89 1a28A1 SER 866 HB3 0.02 0.35 0.00 -0.04 3.93 4.26 1a28A1 SER 867 H 0.04 0.10 -0.59 -0.55 8.46 7.46 1a28A1 SER 867 HA 0.09 0.06 0.46 -0.75 4.49 4.35 1a28A1 SER 867 HB2 0.02 0.25 0.25 -0.04 3.95 4.43 1a28A1 SER 867 HB3 0.04 0.04 0.22 -0.04 3.93 4.19 1a28A1 GLN 868 H 0.07 0.77 -0.06 -0.55 8.47 8.70 1a28A1 GLN 868 HA 0.11 0.02 0.45 -0.75 4.36 4.20 1a28A1 GLN 868 HB2 0.05 0.08 0.12 -0.04 2.15 2.36 1a28A1 GLN 868 HB3 0.06 -0.03 0.06 -0.04 2.02 2.07 1a28A1 GLN 868 HG2 0.00 -0.04 0.02 -0.04 2.40 2.35 1a28A1 GLN 868 HG3 0.03 0.29 0.10 -0.04 2.39 2.76 1a28A1 GLN 868 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1a28A1 GLN 868 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 1a28A1 ARG 869 H 0.10 0.32 -0.54 -0.55 8.46 7.78 1a28A1 ARG 869 HA 0.07 0.03 0.43 -0.75 4.34 4.12 1a28A1 ARG 869 HB2 0.06 0.12 0.15 -0.04 1.90 2.20 1a28A1 ARG 869 HB3 0.10 0.18 0.19 -0.04 1.80 2.23 1a28A1 ARG 869 HG2 0.06 0.00 0.02 -0.04 1.67 1.71 1a28A1 ARG 869 HG3 0.06 -0.06 -0.15 -0.04 1.67 1.48 1a28A1 ARG 869 HD2 0.04 -0.08 0.08 -0.04 3.22 3.22 1a28A1 ARG 869 HD3 0.04 0.03 0.03 -0.04 3.22 3.28 1a28A1 PHE 870 H 0.24 0.52 -0.14 -0.55 8.34 8.40 1a28A1 PHE 870 HA -0.01 -0.00 0.39 -0.75 4.62 4.25 1a28A1 PHE 870 HB2 0.02 0.08 0.16 -0.04 3.15 3.37 1a28A1 PHE 870 HB3 0.06 0.13 0.17 -0.04 3.06 3.39 1a28A1 PHE 870 HD2 0.03 0.02 -0.08 -0.04 7.28 7.21 1a28A1 PHE 870 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.35 1a28A1 PHE 870 HZ -0.02 -0.00 -0.01 -0.04 7.32 7.25 1a28A1 TYR 871 H 0.30 0.46 -0.29 -0.55 8.29 8.20 1a28A1 TYR 871 HA 0.09 0.01 0.33 -0.75 4.56 4.23 1a28A1 TYR 871 HB2 0.08 0.01 0.10 -0.04 3.06 3.20 1a28A1 TYR 871 HB3 0.02 0.16 0.15 -0.04 2.98 3.27 1a28A1 TYR 871 HD2 -0.10 0.03 -0.07 -0.04 7.15 6.97 1a28A1 TYR 871 HE2 -0.40 -0.00 -0.05 -0.04 6.85 6.36 1a28A1 GLN 872 H 0.10 0.52 -0.16 -0.55 8.47 8.38 1a28A1 GLN 872 HA -0.14 0.00 0.43 -0.75 4.36 3.90 1a28A1 GLN 872 HB2 0.02 0.10 0.18 -0.04 2.15 2.41 1a28A1 GLN 872 HB3 0.01 -0.04 0.02 -0.04 2.02 1.97 1a28A1 GLN 872 HG2 0.11 -0.08 0.04 -0.04 2.40 2.43 1a28A1 GLN 872 HG3 0.14 0.46 0.17 -0.04 2.39 3.11 1a28A1 GLN 872 HE21 0.04 0.01 -0.03 -0.04 6.97 6.95 1a28A1 GLN 872 HE22 0.06 -0.04 -0.01 -0.04 7.69 7.66 1a28A1 LEU 873 H -0.09 0.66 -0.07 -0.55 8.37 8.33 1a28A1 LEU 873 HA -0.05 0.03 0.46 -0.75 4.35 4.04 1a28A1 LEU 873 HB2 -0.20 0.08 0.12 -0.04 1.64 1.60 1a28A1 LEU 873 HB3 -0.10 -0.06 0.01 -0.04 1.64 1.45 1a28A1 LEU 873 HG -0.02 0.26 0.09 -0.04 1.64 1.93 1a28A1 LEU 873 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.83 1a28A1 LEU 873 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.79 1a28A1 THR 874 H -0.42 0.66 -0.10 -0.55 8.28 7.87 1a28A1 THR 874 HA -0.55 0.03 0.50 -0.75 4.39 3.62 1a28A1 THR 874 HB -1.08 -0.10 0.07 -0.04 4.32 3.17 1a28A1 THR 874 HG23 -1.56 0.03 0.04 -0.04 1.22 -0.31 1a28A1 LYS 875 H -0.25 0.49 -0.30 -0.55 8.42 7.82 1a28A1 LYS 875 HA 0.06 -0.02 0.49 -0.75 4.32 4.10 1a28A1 LYS 875 HB2 -0.76 0.15 0.14 -0.04 1.87 1.36 1a28A1 LYS 875 HB3 -0.26 0.11 0.13 -0.04 1.79 1.73 1a28A1 LYS 875 HG2 -0.20 -0.01 -0.01 -0.04 1.46 1.20 1a28A1 LYS 875 HG3 -0.08 -0.04 -0.05 -0.04 1.46 1.25 1a28A1 LYS 875 HD2 0.05 -0.06 0.09 -0.04 1.69 1.74 1a28A1 LYS 875 HD3 -0.34 0.01 0.01 -0.04 1.68 1.32 1a28A1 LYS 875 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1a28A1 LYS 875 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1a28A1 LEU 876 H -0.09 0.47 -0.23 -0.55 8.37 7.97 1a28A1 LEU 876 HA -0.01 -0.00 0.40 -0.75 4.35 3.99 1a28A1 LEU 876 HB2 0.02 0.06 0.13 -0.04 1.64 1.82 1a28A1 LEU 876 HB3 0.03 0.20 0.18 -0.04 1.64 2.02 1a28A1 LEU 876 HG 0.07 -0.05 0.00 -0.04 1.64 1.63 1a28A1 LEU 876 HD13 0.22 -0.01 -0.05 -0.04 0.93 1.05 1a28A1 LEU 876 HD23 0.27 -0.01 -0.29 -0.04 0.89 0.82 1a28A1 LEU 877 H -0.08 0.41 -0.18 -0.55 8.37 7.97 1a28A1 LEU 877 HA -0.11 0.01 0.39 -0.75 4.35 3.89 1a28A1 LEU 877 HB2 -0.04 0.08 0.15 -0.04 1.64 1.79 1a28A1 LEU 877 HB3 -0.02 0.02 -0.02 -0.04 1.64 1.58 1a28A1 LEU 877 HG -0.12 0.16 0.07 -0.04 1.64 1.70 1a28A1 LEU 877 HD13 -0.15 -0.02 -0.03 -0.04 0.93 0.69 1a28A1 LEU 877 HD23 -0.28 -0.02 -0.04 -0.04 0.89 0.51 1a28A1 ASP 878 H 0.03 0.48 -0.17 -0.55 8.40 8.19 1a28A1 ASP 878 HA 0.13 0.06 0.49 -0.75 4.63 4.57 1a28A1 ASP 878 HB2 0.09 0.17 0.24 -0.04 2.71 3.17 1a28A1 ASP 878 HB3 0.11 -0.02 0.05 -0.04 2.70 2.79 1a28A1 ASN 879 H 0.01 0.62 -0.12 -0.55 8.53 8.49 1a28A1 ASN 879 HA 0.03 -0.02 0.46 -0.75 4.76 4.47 1a28A1 ASN 879 HB2 -0.01 0.14 0.13 -0.04 2.88 3.10 1a28A1 ASN 879 HB3 -0.00 -0.10 0.08 -0.04 2.79 2.73 1a28A1 ASN 879 HD21 -0.01 -0.07 -0.07 -0.04 7.03 6.83 1a28A1 ASN 879 HD22 -0.01 -0.03 -0.08 -0.04 7.74 7.58 1a28A1 LEU 880 H -0.07 0.46 -0.44 -0.55 8.37 7.77 1a28A1 LEU 880 HA -0.06 -0.04 0.41 -0.75 4.35 3.90 1a28A1 LEU 880 HB2 -0.22 0.30 0.16 -0.04 1.64 1.84 1a28A1 LEU 880 HB3 -0.16 -0.12 0.05 -0.04 1.64 1.38 1a28A1 LEU 880 HG -0.04 0.36 0.07 -0.04 1.64 1.98 1a28A1 LEU 880 HD13 -0.17 -0.02 -0.02 -0.04 0.93 0.68 1a28A1 LEU 880 HD23 0.02 -0.04 -0.02 -0.04 0.89 0.81 1a28A1 HIS 881 H -0.09 0.49 -0.24 -0.55 8.41 8.03 1a28A1 HIS 881 HA -0.06 0.00 0.37 -0.75 4.63 4.19 1a28A1 HIS 881 HB2 -0.02 0.18 0.18 -0.04 3.26 3.56 1a28A1 HIS 881 HB3 -0.03 -0.04 -0.00 -0.04 3.20 3.09 1a28A1 HIS 881 HD2 -0.01 0.03 0.15 -0.04 6.97 7.10 1a28A1 HIS 881 HE1 -0.01 0.12 0.02 -0.04 7.75 7.83 1a28A1 ASP 882 H 0.06 0.28 -0.12 -0.55 8.40 8.07 1a28A1 ASP 882 HA 0.02 0.06 0.44 -0.75 4.63 4.39 1a28A1 ASP 882 HB2 0.03 0.01 0.11 -0.04 2.71 2.82 1a28A1 ASP 882 HB3 0.01 0.08 0.09 -0.04 2.70 2.83 1a28A1 LEU 883 H -0.02 0.39 -0.16 -0.55 8.37 8.04 1a28A1 LEU 883 HA -0.04 0.01 0.45 -0.75 4.35 4.02 1a28A1 LEU 883 HB2 -0.04 0.05 0.10 -0.04 1.64 1.71 1a28A1 LEU 883 HB3 -0.06 0.09 0.18 -0.04 1.64 1.80 1a28A1 LEU 883 HG -0.05 -0.03 -0.03 -0.04 1.64 1.49 1a28A1 LEU 883 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.84 1a28A1 LEU 883 HD23 -0.08 -0.04 -0.31 -0.04 0.89 0.41 1a28A1 VAL 884 H -0.10 0.92 0.02 -0.55 8.24 8.53 1a28A1 VAL 884 HA -0.23 -0.05 0.39 -0.75 4.13 3.49 1a28A1 VAL 884 HB -0.19 0.18 0.09 -0.04 2.12 2.16 1a28A1 VAL 884 HG13 -0.76 -0.03 -0.13 -0.04 0.97 0.01 1a28A1 VAL 884 HG23 -0.18 0.02 0.01 -0.04 0.95 0.76 1a28A1 LYS 885 H -0.07 0.48 -0.37 -0.55 8.42 7.91 1a28A1 LYS 885 HA 0.02 -0.01 0.42 -0.75 4.32 4.00 1a28A1 LYS 885 HB2 0.02 0.14 0.15 -0.04 1.87 2.13 1a28A1 LYS 885 HB3 0.00 0.16 0.14 -0.04 1.79 2.05 1a28A1 LYS 885 HG2 0.04 -0.08 -0.09 -0.04 1.46 1.29 1a28A1 LYS 885 HG3 0.06 -0.03 0.08 -0.04 1.46 1.53 1a28A1 LYS 885 HD2 0.01 0.03 0.02 -0.04 1.69 1.72 1a28A1 LYS 885 HD3 0.02 -0.02 0.02 -0.04 1.68 1.65 1a28A1 LYS 885 HE2 0.02 -0.07 0.02 -0.04 2.99 2.91 1a28A1 LYS 885 HE3 0.02 0.10 0.07 -0.04 2.99 3.14 1a28A1 GLN 886 H -0.03 0.49 -0.22 -0.55 8.47 8.16 1a28A1 GLN 886 HA 0.05 0.02 0.50 -0.75 4.36 4.18 1a28A1 GLN 886 HB2 -0.01 0.11 0.10 -0.04 2.15 2.32 1a28A1 GLN 886 HB3 0.04 -0.08 0.06 -0.04 2.02 1.99 1a28A1 GLN 886 HG2 0.02 -0.05 0.04 -0.04 2.40 2.37 1a28A1 GLN 886 HG3 -0.01 0.25 0.17 -0.04 2.39 2.76 1a28A1 GLN 886 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 1a28A1 GLN 886 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 1a28A1 LEU 887 H -0.07 0.36 -0.14 -0.55 8.37 7.97 1a28A1 LEU 887 HA 0.05 -0.01 0.50 -0.75 4.35 4.14 1a28A1 LEU 887 HB2 -0.20 0.16 0.13 -0.04 1.64 1.69 1a28A1 LEU 887 HB3 -0.05 -0.07 0.02 -0.04 1.64 1.50 1a28A1 LEU 887 HG -0.10 0.17 0.01 -0.04 1.64 1.69 1a28A1 LEU 887 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 1a28A1 LEU 887 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.73 1a28A1 HIS 888 H -0.07 0.76 -0.07 -0.55 8.41 8.48 1a28A1 HIS 888 HA 0.01 -0.04 0.41 -0.75 4.63 4.25 1a28A1 HIS 888 HB2 -0.02 0.14 0.18 -0.04 3.26 3.53 1a28A1 HIS 888 HB3 -0.00 -0.04 -0.01 -0.04 3.20 3.11 1a28A1 HIS 888 HD2 -0.06 0.03 -0.10 -0.04 6.97 6.79 1a28A1 HIS 888 HE1 -0.47 -0.11 -0.03 -0.04 7.75 7.09 1a28A1 LEU 889 H 0.14 0.59 -0.17 -0.55 8.37 8.38 1a28A1 LEU 889 HA 0.10 0.02 0.43 -0.75 4.35 4.14 1a28A1 LEU 889 HB2 0.08 0.10 0.14 -0.04 1.64 1.92 1a28A1 LEU 889 HB3 0.11 0.08 0.17 -0.04 1.64 1.95 1a28A1 LEU 889 HG 0.06 -0.06 -0.18 -0.04 1.64 1.42 1a28A1 LEU 889 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 1a28A1 LEU 889 HD23 0.05 0.00 -0.01 -0.04 0.89 0.90 1a28A1 TYR 890 H 0.25 0.59 -0.13 -0.55 8.29 8.45 1a28A1 TYR 890 HA 0.10 -0.02 0.39 -0.75 4.56 4.29 1a28A1 TYR 890 HB2 0.09 0.12 0.14 -0.04 3.06 3.37 1a28A1 TYR 890 HB3 0.12 0.08 0.14 -0.04 2.98 3.28 1a28A1 TYR 890 HD2 0.14 0.05 -0.19 -0.04 7.15 7.11 1a28A1 TYR 890 HE2 0.15 -0.05 -0.18 -0.04 6.85 6.72 1a28A1 CYS 891 H 0.30 0.65 -0.19 -0.55 8.50 8.71 1a28A1 CYS 891 HA 0.42 -0.03 0.38 -0.75 4.58 4.60 1a28A1 CYS 891 HB2 0.33 0.04 0.09 -0.04 2.97 3.38 1a28A1 CYS 891 HB3 0.26 0.13 0.17 -0.04 2.97 3.49 1a28A1 LEU 892 H 0.15 0.67 -0.05 -0.55 8.37 8.60 1a28A1 LEU 892 HA 0.08 -0.01 0.40 -0.75 4.35 4.07 1a28A1 LEU 892 HB2 0.05 0.05 0.10 -0.04 1.64 1.80 1a28A1 LEU 892 HB3 0.07 0.09 0.09 -0.04 1.64 1.85 1a28A1 LEU 892 HG 0.06 -0.03 -0.13 -0.04 1.64 1.50 1a28A1 LEU 892 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 1a28A1 LEU 892 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.76 1a28A1 ASN 893 H 0.07 0.58 -0.23 -0.55 8.53 8.40 1a28A1 ASN 893 HA 0.02 0.03 0.48 -0.75 4.76 4.54 1a28A1 ASN 893 HB2 -0.08 0.14 0.17 -0.04 2.88 3.07 1a28A1 ASN 893 HB3 -0.08 -0.08 -0.07 -0.04 2.79 2.52 1a28A1 ASN 893 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 1a28A1 ASN 893 HD22 -0.04 -0.02 -0.07 -0.04 7.74 7.56 1a28A1 THR 894 H 0.06 0.66 -0.07 -0.55 8.28 8.39 1a28A1 THR 894 HA 0.05 -0.02 0.37 -0.75 4.39 4.04 1a28A1 THR 894 HB 0.42 0.11 0.07 -0.04 4.32 4.88 1a28A1 THR 894 HG23 0.28 -0.03 -0.12 -0.04 1.22 1.31 1a28A1 PHE 895 H 0.17 0.56 -0.28 -0.55 8.34 8.24 1a28A1 PHE 895 HA -0.78 -0.00 0.39 -0.75 4.62 3.47 1a28A1 PHE 895 HB2 -0.57 0.06 0.06 -0.04 3.15 2.66 1a28A1 PHE 895 HB3 -0.21 0.13 0.15 -0.04 3.06 3.09 1a28A1 PHE 895 HD2 -1.07 0.02 -0.07 -0.04 7.28 6.12 1a28A1 PHE 895 HE2 -0.15 -0.02 -0.02 -0.04 7.38 7.16 1a28A1 PHE 895 HZ -0.10 -0.01 0.01 -0.04 7.32 7.18 1a28A1 ILE 896 H 0.05 0.56 -0.12 -0.55 8.25 8.19 1a28A1 ILE 896 HA -0.17 0.03 0.50 -0.75 4.18 3.79 1a28A1 ILE 896 HB 0.01 0.12 0.19 -0.04 1.89 2.16 1a28A1 ILE 896 HG12 0.04 -0.06 0.06 -0.04 1.49 1.49 1a28A1 ILE 896 HG13 0.11 0.17 0.12 -0.04 1.21 1.56 1a28A1 ILE 896 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.78 1a28A1 ILE 896 HD13 0.04 -0.02 -0.00 -0.04 0.88 0.85 1a28A1 GLN 897 H -0.02 0.42 -0.35 -0.55 8.47 7.98 1a28A1 GLN 897 HA -0.04 0.12 0.78 -0.75 4.36 4.47 1a28A1 GLN 897 HB2 0.00 0.04 0.04 -0.04 2.15 2.19 1a28A1 GLN 897 HB3 -0.01 -0.11 0.13 -0.04 2.02 1.99 1a28A1 GLN 897 HG2 -0.02 -0.03 -0.07 -0.04 2.40 2.24 1a28A1 GLN 897 HG3 -0.01 0.26 0.04 -0.04 2.39 2.63 1a28A1 GLN 897 HE21 -0.03 -0.05 -0.05 -0.04 6.97 6.81 1a28A1 GLN 897 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 1a28A1 SER 898 H -0.09 0.37 -0.51 -0.55 8.46 7.69 1a28A1 SER 898 HA 0.11 -0.03 0.37 -0.75 4.49 4.19 1a28A1 SER 898 HB2 0.17 0.31 0.16 -0.04 3.95 4.55 1a28A1 SER 898 HB3 0.09 0.05 0.22 -0.04 3.93 4.24 1a28A1 ARG 899 H -0.05 0.19 -0.18 -0.55 8.46 7.86 1a28A1 ARG 899 HA -0.01 0.07 0.45 -0.75 4.34 4.10 1a28A1 ARG 899 HB2 -0.03 0.01 0.05 -0.04 1.90 1.89 1a28A1 ARG 899 HB3 -0.02 0.01 0.05 -0.04 1.80 1.80 1a28A1 ARG 899 HG2 -0.07 0.04 0.06 -0.04 1.67 1.65 1a28A1 ARG 899 HG3 -0.04 0.01 0.03 -0.04 1.67 1.63 1a28A1 ARG 899 HD2 -0.02 -0.01 -0.14 -0.04 3.22 3.00 1a28A1 ARG 899 HD3 -0.05 0.02 -0.02 -0.04 3.22 3.14 1a28A1 ALA 900 H -0.02 0.17 -0.20 -0.55 8.40 7.81 1a28A1 ALA 900 HA -0.01 0.06 0.45 -0.75 4.34 4.09 1a28A1 ALA 900 HB3 -0.01 0.01 0.10 -0.04 1.41 1.48 1a28A1 LEU 901 H 0.01 0.60 -0.09 -0.55 8.37 8.34 1a28A1 LEU 901 HA 0.01 0.08 0.61 -0.75 4.35 4.30 1a28A1 LEU 901 HB2 0.04 0.08 -0.02 -0.04 1.64 1.69 1a28A1 LEU 901 HB3 0.02 -0.11 0.06 -0.04 1.64 1.57 1a28A1 LEU 901 HG 0.01 0.07 -0.04 -0.04 1.64 1.63 1a28A1 LEU 901 HD13 0.02 0.00 -0.07 -0.04 0.93 0.85 1a28A1 LEU 901 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 1a28A1 SER 902 H 0.01 0.29 -0.51 -0.55 8.46 7.69 1a28A1 SER 902 HA -0.00 0.06 0.27 -0.75 4.49 4.07 1a28A1 SER 902 HB2 -0.01 0.12 0.05 -0.04 3.95 4.08 1a28A1 SER 902 HB3 -0.01 -0.10 0.20 -0.04 3.93 3.98 1a28A1 VAL 903 H 0.04 0.46 -0.08 -0.55 8.24 8.10 1a28A1 VAL 903 HA -0.04 0.14 0.87 -0.75 4.13 4.34 1a28A1 VAL 903 HB 0.12 0.02 0.02 -0.04 2.12 2.24 1a28A1 VAL 903 HG13 -0.23 -0.02 -0.29 -0.04 0.97 0.39 1a28A1 VAL 903 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.76 1a28A1 GLU 904 H -0.06 0.13 0.11 -0.55 8.60 8.23 1a28A1 GLU 904 HA 0.08 0.16 0.78 -0.75 4.29 4.55 1a28A1 GLU 904 HB2 -0.00 0.02 -0.02 -0.04 2.09 2.05 1a28A1 GLU 904 HB3 -0.03 -0.02 0.09 -0.04 1.99 1.98 1a28A1 GLU 904 HG2 0.02 -0.03 -0.53 -0.04 2.34 1.77 1a28A1 GLU 904 HG3 0.04 0.03 -0.07 -0.04 2.34 2.30 1a28A1 PHE 905 H 0.28 0.23 0.13 -0.55 8.34 8.43 1a28A1 PHE 905 HA 0.07 0.18 0.83 -0.75 4.62 4.95 1a28A1 PHE 905 HB2 0.22 -0.01 0.10 -0.04 3.15 3.42 1a28A1 PHE 905 HB3 0.19 0.00 -0.05 -0.04 3.06 3.17 1a28A1 PHE 905 HD2 0.11 0.00 -0.13 -0.04 7.28 7.22 1a28A1 PHE 905 HE2 0.16 0.04 -0.19 -0.04 7.38 7.35 1a28A1 PHE 905 HZ 0.21 -0.03 -0.20 -0.04 7.32 7.26 1a28A1 PRO 906 HA 0.06 0.13 0.47 -0.51 4.44 4.59 1a28A1 PRO 906 HB2 0.02 -0.14 0.04 -0.04 2.28 2.16 1a28A1 PRO 906 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 1a28A1 PRO 906 HG2 0.00 0.13 -0.03 -0.04 2.03 2.09 1a28A1 PRO 906 HG3 0.01 0.09 -0.07 -0.04 2.03 2.01 1a28A1 PRO 906 HD2 0.06 0.02 0.12 -0.04 3.68 3.85 1a28A1 PRO 906 HD3 -0.02 0.23 0.12 -0.04 3.65 3.94 1a28A1 GLU 907 H 0.03 0.17 0.17 -0.55 8.60 8.42 1a28A1 GLU 907 HA 0.05 0.15 0.39 -0.75 4.29 4.13 1a28A1 GLU 907 HB2 0.01 -0.03 0.15 -0.04 2.09 2.18 1a28A1 GLU 907 HB3 0.02 0.06 0.00 -0.04 1.99 2.02 1a28A1 GLU 907 HG2 0.03 -0.03 0.12 -0.04 2.34 2.41 1a28A1 GLU 907 HG3 0.02 0.05 0.05 -0.04 2.34 2.41 1a28A1 MET 908 H -0.01 0.13 -0.01 -0.55 8.47 8.03 1a28A1 MET 908 HA -0.04 0.13 0.51 -0.75 4.52 4.36 1a28A1 MET 908 HB2 -0.05 0.01 0.09 -0.04 2.15 2.15 1a28A1 MET 908 HB3 -0.06 0.07 0.03 -0.04 2.03 2.03 1a28A1 MET 908 HG2 -0.01 0.04 0.02 -0.04 2.63 2.64 1a28A1 MET 908 HG3 -0.01 -0.09 0.08 -0.04 2.56 2.49 1a28A1 MET 908 HE3 -0.00 -0.01 0.05 -0.04 2.10 2.09 1a28A1 MET 909 H -0.06 0.08 -0.26 -0.55 8.47 7.68 1a28A1 MET 909 HA -0.39 0.09 0.41 -0.75 4.52 3.87 1a28A1 MET 909 HB2 -0.11 -0.01 0.01 -0.04 2.15 1.99 1a28A1 MET 909 HB3 0.04 0.09 0.00 -0.04 2.03 2.12 1a28A1 MET 909 HG2 -0.01 0.00 -0.16 -0.04 2.63 2.42 1a28A1 MET 909 HG3 -0.54 -0.00 -0.01 -0.04 2.56 1.96 1a28A1 MET 909 HE3 0.36 0.00 -0.04 -0.04 2.10 2.38 1a28A1 SER 910 H 0.03 0.46 -0.23 -0.55 8.46 8.16 1a28A1 SER 910 HA -0.18 0.02 0.38 -0.75 4.49 3.96 1a28A1 SER 910 HB2 0.09 0.06 0.08 -0.04 3.95 4.14 1a28A1 SER 910 HB3 0.25 -0.03 -0.00 -0.04 3.93 4.10 1a28A1 GLU 911 H -0.06 0.40 -0.34 -0.55 8.60 8.05 1a28A1 GLU 911 HA -0.04 0.04 0.45 -0.75 4.29 3.98 1a28A1 GLU 911 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 1a28A1 GLU 911 HB3 -0.06 0.11 0.18 -0.04 1.99 2.17 1a28A1 GLU 911 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.23 1a28A1 GLU 911 HG3 -0.04 0.01 -0.28 -0.04 2.34 1.99 1a28A1 VAL 912 H -0.20 0.44 -0.07 -0.55 8.24 7.87 1a28A1 VAL 912 HA -0.06 0.04 0.45 -0.75 4.13 3.81 1a28A1 VAL 912 HB -0.19 0.04 0.08 -0.04 2.12 2.01 1a28A1 VAL 912 HG13 -0.20 0.03 0.03 -0.04 0.97 0.79 1a28A1 VAL 912 HG23 -0.90 0.01 0.07 -0.04 0.95 0.09 1a28A1 ILE 913 H -0.25 0.49 -0.24 -0.55 8.25 7.70 1a28A1 ILE 913 HA 0.02 -0.01 0.42 -0.75 4.18 3.86 1a28A1 ILE 913 HB -0.75 0.10 0.16 -0.04 1.89 1.36 1a28A1 ILE 913 HG12 0.17 -0.06 -0.01 -0.04 1.49 1.55 1a28A1 ILE 913 HG13 -0.16 0.06 0.06 -0.04 1.21 1.13 1a28A1 ILE 913 HG23 -0.59 -0.01 -0.13 -0.04 0.93 0.15 1a28A1 ILE 913 HD13 -0.15 -0.02 -0.13 -0.04 0.88 0.54 1a28A1 ALA 914 H -0.24 0.58 -0.07 -0.55 8.40 8.12 1a28A1 ALA 914 HA -0.07 0.01 0.43 -0.75 4.34 3.95 1a28A1 ALA 914 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 1a28A1 ALA 915 H -0.04 0.49 -0.23 -0.55 8.40 8.07 1a28A1 ALA 915 HA 0.01 0.04 0.49 -0.75 4.34 4.12 1a28A1 ALA 915 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 1a28A1 GLN 916 H 0.03 0.33 -0.14 -0.55 8.47 8.15 1a28A1 GLN 916 HA 0.05 0.19 1.09 -0.75 4.36 4.94 1a28A1 GLN 916 HB2 0.17 0.16 -0.04 -0.04 2.15 2.40 1a28A1 GLN 916 HB3 0.16 -0.08 -0.03 -0.04 2.02 2.03 1a28A1 GLN 916 HG2 0.12 -0.06 -0.33 -0.04 2.40 2.08 1a28A1 GLN 916 HG3 0.28 -0.01 -0.18 -0.04 2.39 2.43 1a28A1 GLN 916 HE21 0.06 -0.06 -0.01 -0.04 6.97 6.92 1a28A1 GLN 916 HE22 0.05 -0.08 -0.13 -0.04 7.69 7.49 1a28A1 LEU 917 H 0.01 0.45 0.24 -0.55 8.37 8.51 1a28A1 LEU 917 HA -0.14 0.01 0.40 -0.75 4.35 3.87 1a28A1 LEU 917 HB2 -0.04 0.24 0.24 -0.04 1.64 2.03 1a28A1 LEU 917 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.50 1a28A1 LEU 917 HG 0.13 0.02 0.12 -0.04 1.64 1.86 1a28A1 LEU 917 HD13 0.12 0.01 0.04 -0.04 0.93 1.05 1a28A1 LEU 917 HD23 -0.42 -0.02 0.03 -0.04 0.89 0.45 1a28A1 PRO 918 HA -0.01 0.05 0.47 -0.51 4.44 4.43 1a28A1 PRO 918 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.27 1a28A1 PRO 918 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 1a28A1 PRO 918 HG2 0.01 0.08 0.04 -0.04 2.03 2.11 1a28A1 PRO 918 HG3 0.01 -0.00 0.03 -0.04 2.03 2.02 1a28A1 PRO 918 HD2 -0.01 0.14 -0.15 -0.04 3.68 3.62 1a28A1 PRO 918 HD3 -0.03 0.27 0.15 -0.04 3.65 3.99 1a28A1 LYS 919 H -0.02 0.22 -0.32 -0.55 8.42 7.75 1a28A1 LYS 919 HA -0.02 0.02 0.39 -0.75 4.32 3.96 1a28A1 LYS 919 HB2 0.00 -0.01 0.09 -0.04 1.87 1.92 1a28A1 LYS 919 HB3 -0.01 0.15 0.13 -0.04 1.79 2.03 1a28A1 LYS 919 HG2 -0.04 -0.02 -0.24 -0.04 1.46 1.11 1a28A1 LYS 919 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 1a28A1 LYS 919 HD2 0.08 0.01 -0.01 -0.04 1.69 1.73 1a28A1 LYS 919 HD3 0.05 0.01 0.03 -0.04 1.68 1.72 1a28A1 LYS 919 HE2 0.02 -0.05 0.04 -0.04 2.99 2.96 1a28A1 LYS 919 HE3 0.03 0.06 0.07 -0.04 2.99 3.11 1a28A1 ILE 920 H -0.09 0.65 -0.05 -0.55 8.25 8.22 1a28A1 ILE 920 HA -0.17 -0.02 0.31 -0.75 4.18 3.55 1a28A1 ILE 920 HB -0.22 0.04 0.12 -0.04 1.89 1.78 1a28A1 ILE 920 HG12 -0.43 -0.06 -0.05 -0.04 1.49 0.91 1a28A1 ILE 920 HG13 -0.15 0.18 0.01 -0.04 1.21 1.21 1a28A1 ILE 920 HG23 -0.12 -0.01 -0.14 -0.04 0.93 0.63 1a28A1 ILE 920 HD13 -0.11 -0.01 -0.09 -0.04 0.88 0.63 1a28A1 LEU 921 H -0.07 0.70 -0.05 -0.55 8.37 8.41 1a28A1 LEU 921 HA 0.01 0.02 0.45 -0.75 4.35 4.08 1a28A1 LEU 921 HB2 -0.01 0.09 0.13 -0.04 1.64 1.81 1a28A1 LEU 921 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.54 1a28A1 LEU 921 HG -0.02 0.04 0.01 -0.04 1.64 1.62 1a28A1 LEU 921 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.74 1a28A1 LEU 921 HD23 0.08 -0.02 0.01 -0.04 0.89 0.92 1a28A1 ALA 922 H -0.03 0.48 -0.28 -0.55 8.40 8.02 1a28A1 ALA 922 HA -0.01 0.02 0.48 -0.75 4.34 4.07 1a28A1 ALA 922 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.45 1a28A1 GLY 923 H -0.04 0.41 -0.68 -0.55 8.43 7.57 1a28A1 GLY 923 HA2 -0.06 0.06 0.34 -0.51 4.01 3.84 1a28A1 GLY 923 HA3 -0.04 0.04 0.54 -0.51 4.01 4.04 1a28A1 MET 924 H -0.06 0.53 -0.07 -0.55 8.47 8.32 1a28A1 MET 924 HA -0.04 0.17 0.72 -0.75 4.52 4.62 1a28A1 MET 924 HB2 -0.03 -0.02 0.11 -0.04 2.15 2.17 1a28A1 MET 924 HB3 -0.02 -0.09 0.17 -0.04 2.03 2.05 1a28A1 MET 924 HG2 -0.03 0.05 -0.18 -0.04 2.63 2.44 1a28A1 MET 924 HG3 -0.02 -0.07 -0.00 -0.04 2.56 2.43 1a28A1 MET 924 HE3 -0.01 -0.03 0.01 -0.04 2.10 2.02 1a28A1 VAL 925 H -0.08 0.42 -0.57 -0.55 8.24 7.46 1a28A1 VAL 925 HA -0.06 -0.04 0.64 -0.75 4.13 3.91 1a28A1 VAL 925 HB -0.30 0.04 -0.11 -0.04 2.12 1.71 1a28A1 VAL 925 HG13 -0.41 -0.03 -0.33 -0.04 0.97 0.16 1a28A1 VAL 925 HG23 -0.20 0.00 -0.20 -0.04 0.95 0.50 1a28A1 LYS 926 H -0.04 0.72 0.13 -0.55 8.42 8.68 1a28A1 LYS 926 HA -0.07 0.24 0.89 -0.75 4.32 4.63 1a28A1 LYS 926 HB2 -0.03 -0.04 -0.11 -0.04 1.87 1.65 1a28A1 LYS 926 HB3 -0.02 0.04 -0.01 -0.04 1.79 1.76 1a28A1 LYS 926 HG2 -0.03 0.00 -0.32 -0.04 1.46 1.07 1a28A1 LYS 926 HG3 -0.04 0.04 -0.07 -0.04 1.46 1.35 1a28A1 LYS 926 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.60 1a28A1 LYS 926 HD3 -0.02 -0.04 -0.08 -0.04 1.68 1.50 1a28A1 LYS 926 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.84 1a28A1 LYS 926 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1a28A1 PRO 927 HA -0.11 0.10 0.60 -0.51 4.44 4.53 1a28A1 PRO 927 HB2 -0.43 -0.03 0.03 -0.04 2.28 1.82 1a28A1 PRO 927 HB3 -1.00 0.04 0.08 -0.04 2.02 1.09 1a28A1 PRO 927 HG2 -0.20 0.02 0.06 -0.04 2.03 1.87 1a28A1 PRO 927 HG3 -0.19 0.01 -0.04 -0.04 2.03 1.77 1a28A1 PRO 927 HD2 -0.13 0.05 0.22 -0.04 3.68 3.77 1a28A1 PRO 927 HD3 -0.11 0.44 0.27 -0.04 3.65 4.21 1a28A1 LEU 928 H 0.07 0.80 0.38 -0.55 8.37 9.07 1a28A1 LEU 928 HA -0.05 0.05 0.75 -0.75 4.35 4.35 1a28A1 LEU 928 HB2 0.01 0.06 0.10 -0.04 1.64 1.77 1a28A1 LEU 928 HB3 -0.09 -0.05 -0.02 -0.04 1.64 1.44 1a28A1 LEU 928 HG 0.07 0.02 -0.21 -0.04 1.64 1.48 1a28A1 LEU 928 HD13 0.24 0.03 -0.07 -0.04 0.93 1.09 1a28A1 LEU 928 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.70 1a28A1 LEU 929 H -0.09 0.18 0.13 -0.55 8.37 8.04 1a28A1 LEU 929 HA 0.00 0.18 0.94 -0.75 4.35 4.72 1a28A1 LEU 929 HB2 -0.02 -0.03 -0.02 -0.04 1.64 1.52 1a28A1 LEU 929 HB3 0.03 0.01 0.03 -0.04 1.64 1.66 1a28A1 LEU 929 HG -0.08 0.08 -0.37 -0.04 1.64 1.23 1a28A1 LEU 929 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.85 1a28A1 LEU 929 HD23 0.08 0.03 -0.02 -0.04 0.89 0.94 1a28A1 PHE 930 H 0.05 0.17 0.14 -0.55 8.34 8.15 1a28A1 PHE 930 HA -0.13 0.15 0.65 -0.75 4.62 4.53 1a28A1 PHE 930 HB2 -0.48 0.05 0.05 -0.04 3.15 2.73 1a28A1 PHE 930 HB3 -0.62 -0.02 -0.01 -0.04 3.06 2.37 1a28A1 PHE 930 HD2 -0.09 0.02 0.03 -0.04 7.28 7.19 1a28A1 PHE 930 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 1a28A1 PHE 930 HZ -0.03 0.01 -0.06 -0.04 7.32 7.20 1a28A1 HIS 931 H 0.01 0.10 -0.03 -0.55 8.41 7.95 1a28A1 HIS 931 HA 0.13 0.14 0.89 -0.75 4.63 5.04 1a28A1 HIS 931 HB2 0.07 -0.01 0.07 -0.04 3.26 3.35 1a28A1 HIS 931 HB3 0.14 0.07 -0.01 -0.04 3.20 3.36 1a28A1 HIS 931 HD2 -0.14 -0.01 -0.14 -0.04 6.97 6.64 1a28A1 HIS 931 HE1 0.26 -0.02 -0.07 -0.04 7.75 7.88 1a28A1 LYS 932 H 0.16 0.12 -0.01 -0.55 8.42 8.13 1a28A1 LYS 932 HA 0.06 0.14 0.20 -0.75 4.32 3.96 1a28A1 LYS 932 HB2 0.05 0.03 0.05 -0.04 1.87 1.96 1a28A1 LYS 932 HB3 0.06 0.04 0.03 -0.04 1.79 1.88 1a28A1 LYS 932 HG2 0.13 -0.04 0.09 -0.04 1.46 1.60 1a28A1 LYS 932 HG3 0.09 0.01 0.01 -0.04 1.46 1.53 1a28A1 LYS 932 HD2 0.05 0.00 0.01 -0.04 1.69 1.72 1a28A1 LYS 932 HD3 0.06 0.02 0.01 -0.04 1.68 1.74 1a28A1 LYS 932 HE2 0.06 -0.00 0.01 -0.04 2.99 3.01 1a28A1 LYS 932 HE3 0.10 0.02 0.02 -0.04 2.99 3.09