============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 16 1.000 50.601 35.566 4.258 -99.200 -91.000 PHE 28 1.000 38.450 21.830 6.290 -99.200 -91.000 TYR 49 0.840 30.087 29.879 10.734 -99.200 -91.000 PHE 75 1.000 26.863 23.452 4.249 -99.200 -91.000 TYR 76 0.840 25.902 18.839 0.768 -99.200 -91.000 HIS 81 0.900 30.698 20.200 0.835 -99.200 -91.000 PHE 83 1.000 29.786 14.984 -0.424 -99.200 -91.000 TYR 96 0.840 28.194 15.579 6.615 -99.200 -91.000 TYR 114 0.840 43.619 33.237 -2.824 -99.200 -91.000 TYR 133 0.840 57.405 40.558 10.262 -99.200 -91.000 TYR 156 0.840 53.092 24.510 29.399 -99.200 -91.000 HIS 161 0.900 53.510 13.938 23.280 -99.200 -91.000 HIS 165 0.900 46.286 12.822 23.051 -99.200 -91.000 TYR 168 0.840 51.664 13.328 18.218 -99.200 -91.000 PHE 176 1.000 59.519 31.640 14.867 -99.200 -91.000 TYR 187 0.840 45.579 39.778 29.235 -99.200 -91.000 PHE 190 1.000 39.525 40.746 30.641 -99.200 -91.000 HIS 194 0.900 40.925 35.339 40.843 -99.200 -91.000 TRP 200 1.040 50.524 23.743 25.836 -99.200 -91.000 TRP6 200 1.020 52.541 24.409 24.822 -99.200 -91.000 HIS 201 0.900 43.700 27.937 19.721 -99.200 -91.000 PHE 208 1.000 49.087 29.084 13.809 -99.200 -91.000 TYR 228 0.840 31.557 26.354 17.753 -99.200 -91.000 PHE 230 1.000 33.030 22.092 28.141 -99.200 -91.000 TYR 235 0.840 36.189 25.448 23.108 -99.200 -91.000 PHE 236 1.000 43.228 29.900 25.023 -99.200 -91.000 TYR 246 0.840 41.642 20.269 18.906 -99.200 -91.000 HIS 248 0.900 42.977 18.813 12.158 -99.200 -91.000 TYR 269 0.840 29.439 26.678 35.514 -99.200 -91.000 HIS 276 0.900 26.067 22.018 23.400 -99.200 -91.000 HIS 285 0.900 36.180 36.273 36.978 -99.200 -91.000 TYR 325 0.840 44.621 14.024 27.653 -99.200 -91.000 TYR 328 0.840 42.451 25.100 31.732 -99.200 -91.000 TYR 331 0.840 32.486 30.822 27.377 -99.200 -91.000 TYR 340 0.840 56.868 32.821 25.050 -99.200 -91.000 PHE 346 1.000 52.661 17.491 15.599 -99.200 -91.000 TYR 348 0.840 52.602 11.694 13.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4paxA1 LYS 662 HA -0.01 -0.10 0.18 -0.75 4.32 3.64 4paxA1 LYS 662 HB2 -0.00 0.02 0.00 -0.04 1.87 1.85 4paxA1 LYS 662 HB3 -0.01 0.04 -0.00 -0.04 1.79 1.78 4paxA1 LYS 662 HG2 -0.00 0.03 0.04 -0.04 1.46 1.48 4paxA1 LYS 662 HG3 -0.00 0.02 0.03 -0.04 1.46 1.46 4paxA1 LYS 662 HD2 -0.01 -0.04 0.09 -0.04 1.69 1.69 4paxA1 LYS 662 HD3 -0.00 0.04 0.04 -0.04 1.68 1.71 4paxA1 LYS 662 HE2 -0.00 0.05 0.03 -0.04 2.99 3.03 4paxA1 LYS 662 HE3 -0.01 -0.05 0.09 -0.04 2.99 2.98 4paxA1 SER 663 H -0.01 0.07 0.10 -0.55 8.46 8.07 4paxA1 SER 663 HA -0.02 -0.03 0.54 -0.75 4.49 4.23 4paxA1 SER 663 HB2 -0.02 -0.10 0.10 -0.04 3.95 3.89 4paxA1 SER 663 HB3 -0.02 0.08 0.10 -0.04 3.93 4.04 4paxA1 LYS 664 H -0.03 0.05 0.24 -0.55 8.42 8.13 4paxA1 LYS 664 HA -0.02 0.19 0.59 -0.75 4.32 4.32 4paxA1 LYS 664 HB2 -0.02 -0.05 0.15 -0.04 1.87 1.90 4paxA1 LYS 664 HB3 -0.02 0.00 0.11 -0.04 1.79 1.84 4paxA1 LYS 664 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 4paxA1 LYS 664 HG3 -0.01 0.10 -0.04 -0.04 1.46 1.47 4paxA1 LYS 664 HD2 -0.00 -0.06 0.09 -0.04 1.69 1.67 4paxA1 LYS 664 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 4paxA1 LYS 664 HE2 -0.00 0.13 0.05 -0.04 2.99 3.13 4paxA1 LYS 664 HE3 0.00 -0.00 0.05 -0.04 2.99 3.00 4paxA1 LEU 665 H -0.08 -0.10 -0.05 -0.55 8.37 7.59 4paxA1 LEU 665 HA -0.11 0.05 0.31 -0.75 4.35 3.84 4paxA1 LEU 665 HB2 -0.13 -0.09 0.00 -0.04 1.64 1.38 4paxA1 LEU 665 HB3 -0.15 0.08 -0.08 -0.04 1.64 1.45 4paxA1 LEU 665 HG -0.60 0.03 -0.00 -0.04 1.64 1.03 4paxA1 LEU 665 HD13 -0.37 -0.00 0.01 -0.04 0.93 0.53 4paxA1 LEU 665 HD23 -0.40 -0.01 -0.09 -0.04 0.89 0.35 4paxA1 ALA 666 H -0.04 0.06 0.15 -0.55 8.40 8.02 4paxA1 ALA 666 HA -0.00 0.17 0.49 -0.75 4.34 4.24 4paxA1 ALA 666 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 4paxA1 LYS 667 H 0.02 0.17 0.17 -0.55 8.42 8.22 4paxA1 LYS 667 HA 0.01 0.11 0.35 -0.75 4.32 4.03 4paxA1 LYS 667 HB2 0.01 0.05 0.15 -0.04 1.87 2.04 4paxA1 LYS 667 HB3 0.03 0.04 0.10 -0.04 1.79 1.91 4paxA1 LYS 667 HG2 0.02 -0.05 -0.07 -0.04 1.46 1.33 4paxA1 LYS 667 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 4paxA1 LYS 667 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 4paxA1 LYS 667 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 4paxA1 LYS 667 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 4paxA1 LYS 667 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 4paxA1 PRO 668 HA 0.13 0.11 0.34 -0.51 4.44 4.51 4paxA1 PRO 668 HB2 0.29 -0.01 -0.06 -0.04 2.28 2.46 4paxA1 PRO 668 HB3 0.17 0.09 0.01 -0.04 2.02 2.25 4paxA1 PRO 668 HG2 0.03 0.07 0.05 -0.04 2.03 2.14 4paxA1 PRO 668 HG3 0.05 0.11 0.06 -0.04 2.03 2.20 4paxA1 PRO 668 HD2 0.07 0.02 -0.02 -0.04 3.68 3.70 4paxA1 PRO 668 HD3 0.04 0.10 0.18 -0.04 3.65 3.92 4paxA1 ILE 669 H 0.12 0.13 -0.50 -0.55 8.25 7.45 4paxA1 ILE 669 HA -0.12 0.09 0.34 -0.75 4.18 3.75 4paxA1 ILE 669 HB -0.05 0.09 -0.03 -0.04 1.89 1.86 4paxA1 ILE 669 HG12 0.10 0.05 -0.18 -0.04 1.49 1.42 4paxA1 ILE 669 HG13 0.24 -0.11 -0.12 -0.04 1.21 1.18 4paxA1 ILE 669 HG23 -0.17 0.02 -0.13 -0.04 0.93 0.61 4paxA1 ILE 669 HD13 0.04 -0.03 -0.05 -0.04 0.88 0.80 4paxA1 GLN 670 H 0.00 0.43 -0.19 -0.55 8.47 8.17 4paxA1 GLN 670 HA -0.01 0.00 0.45 -0.75 4.36 4.05 4paxA1 GLN 670 HB2 0.01 0.20 0.21 -0.04 2.15 2.53 4paxA1 GLN 670 HB3 0.01 -0.03 -0.04 -0.04 2.02 1.92 4paxA1 GLN 670 HG2 -0.02 -0.13 -0.04 -0.04 2.40 2.17 4paxA1 GLN 670 HG3 -0.03 0.16 -0.17 -0.04 2.39 2.31 4paxA1 GLN 670 HE21 -0.01 -0.02 -0.10 -0.04 6.97 6.80 4paxA1 GLN 670 HE22 -0.02 0.40 -0.35 -0.04 7.69 7.68 4paxA1 ASP 671 H 0.03 0.63 -0.06 -0.55 8.40 8.45 4paxA1 ASP 671 HA 0.03 0.01 0.33 -0.75 4.63 4.25 4paxA1 ASP 671 HB2 0.07 0.11 0.03 -0.04 2.71 2.88 4paxA1 ASP 671 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.69 4paxA1 LEU 672 H -0.01 0.19 -0.67 -0.55 8.37 7.34 4paxA1 LEU 672 HA -0.04 0.06 0.47 -0.75 4.35 4.09 4paxA1 LEU 672 HB2 -0.24 0.05 0.02 -0.04 1.64 1.42 4paxA1 LEU 672 HB3 -0.19 0.13 0.12 -0.04 1.64 1.65 4paxA1 LEU 672 HG -0.16 0.01 -0.29 -0.04 1.64 1.15 4paxA1 LEU 672 HD13 -0.22 -0.01 -0.09 -0.04 0.93 0.57 4paxA1 LEU 672 HD23 -0.66 -0.01 -0.13 -0.04 0.89 0.05 4paxA1 ILE 673 H 0.02 0.56 -0.01 -0.55 8.25 8.27 4paxA1 ILE 673 HA 0.15 0.05 0.38 -0.75 4.18 4.01 4paxA1 ILE 673 HB 0.09 0.02 0.14 -0.04 1.89 2.09 4paxA1 ILE 673 HG12 0.07 0.26 0.14 -0.04 1.49 1.92 4paxA1 ILE 673 HG13 0.12 -0.09 -0.01 -0.04 1.21 1.19 4paxA1 ILE 673 HG23 0.25 0.02 -0.14 -0.04 0.93 1.02 4paxA1 ILE 673 HD13 0.30 0.00 -0.06 -0.04 0.88 1.08 4paxA1 LYS 674 H 0.06 0.58 -0.17 -0.55 8.42 8.33 4paxA1 LYS 674 HA 0.10 0.03 0.29 -0.75 4.32 3.98 4paxA1 LYS 674 HB2 0.04 0.08 0.03 -0.04 1.87 1.98 4paxA1 LYS 674 HB3 0.04 -0.03 -0.07 -0.04 1.79 1.69 4paxA1 LYS 674 HG2 0.03 -0.03 -0.02 -0.04 1.46 1.40 4paxA1 LYS 674 HG3 0.03 0.08 -0.02 -0.04 1.46 1.51 4paxA1 LYS 674 HD2 0.02 -0.01 -0.11 -0.04 1.69 1.55 4paxA1 LYS 674 HD3 0.02 0.00 -0.05 -0.04 1.68 1.61 4paxA1 LYS 674 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 4paxA1 LYS 674 HE3 0.01 -0.05 -0.09 -0.04 2.99 2.82 4paxA1 MET 675 H 0.04 0.29 -0.54 -0.55 8.47 7.71 4paxA1 MET 675 HA 0.04 0.01 0.52 -0.75 4.52 4.33 4paxA1 MET 675 HB2 0.02 -0.01 0.10 -0.04 2.15 2.22 4paxA1 MET 675 HB3 -0.00 0.12 0.19 -0.04 2.03 2.30 4paxA1 MET 675 HG2 -0.01 0.01 -0.35 -0.04 2.63 2.24 4paxA1 MET 675 HG3 0.01 -0.06 0.01 -0.04 2.56 2.47 4paxA1 MET 675 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.03 4paxA1 ILE 676 H 0.02 0.54 -0.05 -0.55 8.25 8.20 4paxA1 ILE 676 HA -0.02 0.11 0.56 -0.75 4.18 4.07 4paxA1 ILE 676 HB -0.10 -0.10 0.05 -0.04 1.89 1.70 4paxA1 ILE 676 HG12 -0.03 0.08 0.06 -0.04 1.49 1.56 4paxA1 ILE 676 HG13 -0.61 0.03 -0.28 -0.04 1.21 0.32 4paxA1 ILE 676 HG23 -0.07 0.06 -0.03 -0.04 0.93 0.86 4paxA1 ILE 676 HD13 -0.10 -0.03 -0.20 -0.04 0.88 0.51 4paxA1 PHE 677 H 0.17 0.39 -0.35 -0.55 8.34 8.00 4paxA1 PHE 677 HA 0.05 0.18 0.73 -0.75 4.62 4.82 4paxA1 PHE 677 HB2 0.02 0.16 0.04 -0.04 3.15 3.34 4paxA1 PHE 677 HB3 0.02 -0.06 0.13 -0.04 3.06 3.11 4paxA1 PHE 677 HD2 0.03 0.04 -0.00 -0.04 7.28 7.31 4paxA1 PHE 677 HE2 0.02 0.06 -0.06 -0.04 7.38 7.36 4paxA1 PHE 677 HZ 0.01 0.05 -0.08 -0.04 7.32 7.26 4paxA1 ASP 678 H 0.09 0.28 -0.47 -0.55 8.40 7.75 4paxA1 ASP 678 HA 0.09 0.04 0.51 -0.75 4.63 4.52 4paxA1 ASP 678 HB2 0.06 0.24 0.16 -0.04 2.71 3.12 4paxA1 ASP 678 HB3 0.05 0.05 0.15 -0.04 2.70 2.90 4paxA1 VAL 679 H 0.09 0.20 0.25 -0.55 8.24 8.23 4paxA1 VAL 679 HA 0.13 0.13 0.28 -0.75 4.13 3.91 4paxA1 VAL 679 HB 0.08 -0.04 0.14 -0.04 2.12 2.26 4paxA1 VAL 679 HG13 0.13 -0.00 -0.03 -0.04 0.97 1.03 4paxA1 VAL 679 HG23 0.15 0.05 0.09 -0.04 0.95 1.20 4paxA1 GLU 680 H 0.04 0.12 -0.11 -0.55 8.60 8.10 4paxA1 GLU 680 HA 0.01 0.07 0.31 -0.75 4.29 3.92 4paxA1 GLU 680 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 4paxA1 GLU 680 HB3 0.01 0.02 0.04 -0.04 1.99 2.03 4paxA1 GLU 680 HG2 -0.01 -0.00 -0.07 -0.04 2.34 2.22 4paxA1 GLU 680 HG3 -0.00 0.01 0.05 -0.04 2.34 2.35 4paxA1 SER 681 H 0.02 0.20 -0.33 -0.55 8.46 7.81 4paxA1 SER 681 HA -0.02 0.05 0.48 -0.75 4.49 4.25 4paxA1 SER 681 HB2 0.02 0.22 0.08 -0.04 3.95 4.23 4paxA1 SER 681 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 4paxA1 MET 682 H 0.03 0.35 -0.17 -0.55 8.47 8.14 4paxA1 MET 682 HA 0.01 0.02 0.43 -0.75 4.52 4.23 4paxA1 MET 682 HB2 0.01 0.11 0.14 -0.04 2.15 2.37 4paxA1 MET 682 HB3 -0.00 -0.02 0.04 -0.04 2.03 2.01 4paxA1 MET 682 HG2 0.05 -0.02 0.03 -0.04 2.63 2.65 4paxA1 MET 682 HG3 0.07 0.19 0.01 -0.04 2.56 2.79 4paxA1 MET 682 HE3 0.21 0.01 -0.32 -0.04 2.10 1.96 4paxA1 LYS 683 H -0.02 0.39 -0.16 -0.55 8.42 8.08 4paxA1 LYS 683 HA -0.05 0.06 0.50 -0.75 4.32 4.08 4paxA1 LYS 683 HB2 -0.03 0.08 0.09 -0.04 1.87 1.97 4paxA1 LYS 683 HB3 -0.04 -0.03 0.03 -0.04 1.79 1.71 4paxA1 LYS 683 HG2 -0.06 -0.04 0.02 -0.04 1.46 1.34 4paxA1 LYS 683 HG3 -0.02 0.19 0.05 -0.04 1.46 1.64 4paxA1 LYS 683 HD2 -0.03 -0.00 -0.00 -0.04 1.69 1.62 4paxA1 LYS 683 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 4paxA1 LYS 683 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.85 4paxA1 LYS 683 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 4paxA1 LYS 684 H -0.04 0.53 -0.05 -0.55 8.42 8.30 4paxA1 LYS 684 HA -0.07 -0.01 0.39 -0.75 4.32 3.87 4paxA1 LYS 684 HB2 -0.05 0.00 0.14 -0.04 1.87 1.93 4paxA1 LYS 684 HB3 -0.06 0.09 0.23 -0.04 1.79 2.01 4paxA1 LYS 684 HG2 -0.11 0.02 -0.16 -0.04 1.46 1.17 4paxA1 LYS 684 HG3 -0.08 -0.04 0.04 -0.04 1.46 1.34 4paxA1 LYS 684 HD2 -0.07 0.02 0.01 -0.04 1.69 1.61 4paxA1 LYS 684 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.54 4paxA1 LYS 684 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.87 4paxA1 LYS 684 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 4paxA1 ALA 685 H -0.08 0.56 -0.25 -0.55 8.40 8.08 4paxA1 ALA 685 HA -0.32 0.01 0.33 -0.75 4.34 3.61 4paxA1 ALA 685 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 4paxA1 MET 686 H -0.04 0.45 -0.09 -0.55 8.47 8.24 4paxA1 MET 686 HA 0.21 0.01 0.36 -0.75 4.52 4.34 4paxA1 MET 686 HB2 -0.04 0.07 0.15 -0.04 2.15 2.28 4paxA1 MET 686 HB3 -0.03 -0.03 0.01 -0.04 2.03 1.94 4paxA1 MET 686 HG2 0.07 -0.05 0.02 -0.04 2.63 2.63 4paxA1 MET 686 HG3 0.02 0.20 0.13 -0.04 2.56 2.87 4paxA1 MET 686 HE3 -0.07 0.01 -0.09 -0.04 2.10 1.92 4paxA1 VAL 687 H -0.10 0.57 -0.23 -0.55 8.24 7.94 4paxA1 VAL 687 HA -0.08 0.12 0.58 -0.75 4.13 3.99 4paxA1 VAL 687 HB -0.09 0.17 0.16 -0.04 2.12 2.32 4paxA1 VAL 687 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.74 4paxA1 VAL 687 HG23 -0.06 0.01 0.01 -0.04 0.95 0.86 4paxA1 GLU 688 H -0.22 0.49 -0.08 -0.55 8.60 8.24 4paxA1 GLU 688 HA -0.14 0.03 0.58 -0.75 4.29 4.01 4paxA1 GLU 688 HB2 -0.48 0.17 0.21 -0.04 2.09 1.95 4paxA1 GLU 688 HB3 -0.34 -0.05 0.06 -0.04 1.99 1.61 4paxA1 GLU 688 HG2 -0.15 -0.06 0.06 -0.04 2.34 2.15 4paxA1 GLU 688 HG3 -0.17 0.05 0.06 -0.04 2.34 2.24 4paxA1 PHE 689 H -0.23 0.31 -0.27 -0.55 8.34 7.61 4paxA1 PHE 689 HA -0.03 0.07 0.54 -0.75 4.62 4.45 4paxA1 PHE 689 HB2 -0.10 0.07 0.05 -0.04 3.15 3.14 4paxA1 PHE 689 HB3 -0.06 -0.05 0.09 -0.04 3.06 3.01 4paxA1 PHE 689 HD2 -0.06 -0.01 -0.08 -0.04 7.28 7.09 4paxA1 PHE 689 HE2 -0.08 -0.04 -0.08 -0.04 7.38 7.14 4paxA1 PHE 689 HZ -0.07 -0.05 -0.01 -0.04 7.32 7.15 4paxA1 GLU 690 H -0.03 0.17 -0.84 -0.55 8.60 7.36 4paxA1 GLU 690 HA -0.08 0.19 0.33 -0.75 4.29 3.98 4paxA1 GLU 690 HB2 0.13 0.13 0.04 -0.04 2.09 2.35 4paxA1 GLU 690 HB3 -0.12 -0.06 0.15 -0.04 1.99 1.92 4paxA1 GLU 690 HG2 0.04 0.06 -0.03 -0.04 2.34 2.38 4paxA1 GLU 690 HG3 0.12 0.05 -0.40 -0.04 2.34 2.07 4paxA1 ILE 691 H -0.11 0.48 0.02 -0.55 8.25 8.08 4paxA1 ILE 691 HA -0.45 0.17 0.61 -0.75 4.18 3.75 4paxA1 ILE 691 HB -0.10 0.02 0.01 -0.04 1.89 1.78 4paxA1 ILE 691 HG12 -0.16 -0.04 -0.06 -0.04 1.49 1.19 4paxA1 ILE 691 HG13 -0.42 0.07 -0.12 -0.04 1.21 0.71 4paxA1 ILE 691 HG23 -0.13 0.01 -0.21 -0.04 0.93 0.55 4paxA1 ILE 691 HD13 -0.03 -0.04 -0.10 -0.04 0.88 0.66 4paxA1 ASP 692 H -0.17 0.89 0.20 -0.55 8.40 8.78 4paxA1 ASP 692 HA -0.10 0.05 0.61 -0.75 4.63 4.43 4paxA1 ASP 692 HB2 -0.10 0.12 -0.46 -0.04 2.71 2.22 4paxA1 ASP 692 HB3 -0.07 0.05 0.01 -0.04 2.70 2.65 4paxA1 LEU 693 H -0.07 0.24 0.03 -0.55 8.37 8.01 4paxA1 LEU 693 HA -0.07 0.38 0.29 -0.75 4.35 4.20 4paxA1 LEU 693 HB2 -0.05 -0.03 0.02 -0.04 1.64 1.54 4paxA1 LEU 693 HB3 -0.05 -0.04 -0.04 -0.04 1.64 1.47 4paxA1 LEU 693 HG -0.07 0.10 -0.14 -0.04 1.64 1.48 4paxA1 LEU 693 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.81 4paxA1 LEU 693 HD23 -0.08 0.04 -0.02 -0.04 0.89 0.79 4paxA1 GLN 694 H -0.05 0.01 -0.34 -0.55 8.47 7.55 4paxA1 GLN 694 HA -0.03 0.13 0.54 -0.75 4.36 4.24 4paxA1 GLN 694 HB2 -0.03 -0.03 0.05 -0.04 2.15 2.09 4paxA1 GLN 694 HB3 -0.02 0.04 0.00 -0.04 2.02 2.00 4paxA1 GLN 694 HG2 -0.03 -0.06 -0.02 -0.04 2.40 2.25 4paxA1 GLN 694 HG3 -0.02 0.02 -0.01 -0.04 2.39 2.34 4paxA1 GLN 694 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.89 4paxA1 GLN 694 HE22 -0.02 0.02 0.01 -0.04 7.69 7.66 4paxA1 LYS 695 H -0.04 0.01 -0.18 -0.55 8.42 7.66 4paxA1 LYS 695 HA -0.02 0.09 0.45 -0.75 4.32 4.08 4paxA1 LYS 695 HB2 -0.04 0.04 0.04 -0.04 1.87 1.88 4paxA1 LYS 695 HB3 -0.02 0.07 0.04 -0.04 1.79 1.83 4paxA1 LYS 695 HG2 -0.02 -0.13 -0.04 -0.04 1.46 1.23 4paxA1 LYS 695 HG3 -0.02 0.03 0.01 -0.04 1.46 1.44 4paxA1 LYS 695 HD2 -0.01 0.05 0.03 -0.04 1.69 1.72 4paxA1 LYS 695 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.60 4paxA1 LYS 695 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 4paxA1 LYS 695 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 4paxA1 MET 696 H -0.05 0.28 -0.32 -0.55 8.47 7.83 4paxA1 MET 696 HA -0.05 0.19 0.88 -0.75 4.52 4.79 4paxA1 MET 696 HB2 -0.07 0.09 0.08 -0.04 2.15 2.21 4paxA1 MET 696 HB3 -0.08 -0.10 0.11 -0.04 2.03 1.91 4paxA1 MET 696 HG2 -0.05 0.09 -0.02 -0.04 2.63 2.61 4paxA1 MET 696 HG3 -0.08 -0.01 0.03 -0.04 2.56 2.46 4paxA1 MET 696 HE3 -0.09 -0.03 -0.06 -0.04 2.10 1.88 4paxA1 PRO 697 HA -0.07 0.12 0.52 -0.51 4.44 4.50 4paxA1 PRO 697 HB2 -0.04 -0.16 -0.02 -0.04 2.28 2.02 4paxA1 PRO 697 HB3 -0.03 0.13 0.07 -0.04 2.02 2.15 4paxA1 PRO 697 HG2 -0.03 -0.12 -0.08 -0.04 2.03 1.75 4paxA1 PRO 697 HG3 -0.02 0.07 -0.04 -0.04 2.03 2.00 4paxA1 PRO 697 HD2 -0.04 0.20 0.02 -0.04 3.68 3.83 4paxA1 PRO 697 HD3 -0.03 0.27 -0.30 -0.04 3.65 3.54 4paxA1 LEU 698 H -0.15 0.13 0.15 -0.55 8.37 7.95 4paxA1 LEU 698 HA -0.25 0.10 0.29 -0.75 4.35 3.74 4paxA1 LEU 698 HB2 -0.41 -0.05 0.16 -0.04 1.64 1.30 4paxA1 LEU 698 HB3 -1.39 0.06 -0.02 -0.04 1.64 0.24 4paxA1 LEU 698 HG -0.20 0.00 0.02 -0.04 1.64 1.41 4paxA1 LEU 698 HD13 -0.22 -0.00 0.01 -0.04 0.93 0.68 4paxA1 LEU 698 HD23 -0.25 0.01 -0.04 -0.04 0.89 0.57 4paxA1 GLY 699 H -0.11 0.03 -0.25 -0.55 8.43 7.55 4paxA1 GLY 699 HA2 0.13 0.12 0.34 -0.51 4.01 4.09 4paxA1 GLY 699 HA3 0.12 -0.01 0.26 -0.51 4.01 3.86 4paxA1 LYS 700 H -0.05 0.58 -0.42 -0.55 8.42 7.98 4paxA1 LYS 700 HA -0.00 0.11 0.76 -0.75 4.32 4.44 4paxA1 LYS 700 HB2 -0.02 -0.06 0.02 -0.04 1.87 1.77 4paxA1 LYS 700 HB3 -0.04 0.10 -0.01 -0.04 1.79 1.79 4paxA1 LYS 700 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.35 4paxA1 LYS 700 HG3 -0.01 -0.06 0.09 -0.04 1.46 1.44 4paxA1 LYS 700 HD2 -0.02 0.05 0.10 -0.04 1.69 1.77 4paxA1 LYS 700 HD3 -0.04 0.02 0.07 -0.04 1.68 1.69 4paxA1 LYS 700 HE2 -0.02 0.07 0.07 -0.04 2.99 3.07 4paxA1 LYS 700 HE3 -0.03 -0.01 0.05 -0.04 2.99 2.96 4paxA1 LEU 701 H -0.05 0.26 -0.08 -0.55 8.37 7.96 4paxA1 LEU 701 HA -0.04 -0.02 0.41 -0.75 4.35 3.95 4paxA1 LEU 701 HB2 -0.03 0.11 0.15 -0.04 1.64 1.83 4paxA1 LEU 701 HB3 -0.02 -0.05 -0.07 -0.04 1.64 1.46 4paxA1 LEU 701 HG -0.08 0.07 0.02 -0.04 1.64 1.61 4paxA1 LEU 701 HD13 -0.07 0.01 -0.00 -0.04 0.93 0.81 4paxA1 LEU 701 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.75 4paxA1 SER 702 H -0.02 0.15 0.24 -0.55 8.46 8.29 4paxA1 SER 702 HA 0.02 0.25 0.83 -0.75 4.49 4.84 4paxA1 SER 702 HB2 0.01 -0.12 0.16 -0.04 3.95 3.96 4paxA1 SER 702 HB3 0.01 0.25 -0.06 -0.04 3.93 4.08 4paxA1 LYS 703 H 0.02 0.24 0.16 -0.55 8.42 8.28 4paxA1 LYS 703 HA 0.03 0.15 0.54 -0.75 4.32 4.28 4paxA1 LYS 703 HB2 0.02 -0.01 0.16 -0.04 1.87 2.00 4paxA1 LYS 703 HB3 0.03 0.03 0.00 -0.04 1.79 1.81 4paxA1 LYS 703 HG2 0.04 0.05 0.05 -0.04 1.46 1.54 4paxA1 LYS 703 HG3 0.03 0.01 0.01 -0.04 1.46 1.48 4paxA1 LYS 703 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 4paxA1 LYS 703 HD3 0.03 0.08 -0.00 -0.04 1.68 1.74 4paxA1 LYS 703 HE2 0.03 0.03 0.02 -0.04 2.99 3.03 4paxA1 LYS 703 HE3 0.02 -0.08 0.06 -0.04 2.99 2.94 4paxA1 ARG 704 H 0.02 0.12 -0.04 -0.55 8.46 8.01 4paxA1 ARG 704 HA 0.03 0.09 0.40 -0.75 4.34 4.10 4paxA1 ARG 704 HB2 0.01 0.01 0.07 -0.04 1.90 1.95 4paxA1 ARG 704 HB3 0.01 0.05 0.03 -0.04 1.80 1.86 4paxA1 ARG 704 HG2 0.01 0.06 0.04 -0.04 1.67 1.74 4paxA1 ARG 704 HG3 0.02 -0.03 0.06 -0.04 1.67 1.68 4paxA1 ARG 704 HD2 0.01 0.07 0.05 -0.04 3.22 3.30 4paxA1 ARG 704 HD3 0.01 0.06 0.05 -0.04 3.22 3.30 4paxA1 GLN 705 H 0.00 0.06 -0.30 -0.55 8.47 7.69 4paxA1 GLN 705 HA -0.01 0.06 0.35 -0.75 4.36 4.00 4paxA1 GLN 705 HB2 -0.02 0.02 0.12 -0.04 2.15 2.23 4paxA1 GLN 705 HB3 -0.02 0.10 0.16 -0.04 2.02 2.22 4paxA1 GLN 705 HG2 -0.07 -0.04 -0.28 -0.04 2.40 1.98 4paxA1 GLN 705 HG3 -0.05 0.07 0.02 -0.04 2.39 2.39 4paxA1 GLN 705 HE21 -0.07 -0.02 -0.04 -0.04 6.97 6.80 4paxA1 GLN 705 HE22 -0.09 0.29 -0.01 -0.04 7.69 7.84 4paxA1 ILE 706 H -0.01 0.36 -0.23 -0.55 8.25 7.83 4paxA1 ILE 706 HA -0.10 0.06 0.46 -0.75 4.18 3.84 4paxA1 ILE 706 HB 0.02 0.07 0.14 -0.04 1.89 2.08 4paxA1 ILE 706 HG12 -0.10 -0.01 -0.03 -0.04 1.49 1.31 4paxA1 ILE 706 HG13 -0.05 -0.01 0.02 -0.04 1.21 1.13 4paxA1 ILE 706 HG23 -0.10 -0.01 -0.05 -0.04 0.93 0.74 4paxA1 ILE 706 HD13 -0.02 -0.01 -0.21 -0.04 0.88 0.59 4paxA1 GLN 707 H 0.07 0.49 -0.17 -0.55 8.47 8.30 4paxA1 GLN 707 HA 0.27 -0.00 0.38 -0.75 4.36 4.25 4paxA1 GLN 707 HB2 0.06 0.17 0.25 -0.04 2.15 2.59 4paxA1 GLN 707 HB3 0.07 -0.06 0.03 -0.04 2.02 2.02 4paxA1 GLN 707 HG2 0.08 -0.07 0.04 -0.04 2.40 2.41 4paxA1 GLN 707 HG3 0.09 0.16 0.07 -0.04 2.39 2.67 4paxA1 GLN 707 HE21 0.03 -0.02 -0.06 -0.04 6.97 6.87 4paxA1 GLN 707 HE22 0.04 0.03 -0.07 -0.04 7.69 7.65 4paxA1 SER 708 H 0.04 0.57 -0.06 -0.55 8.46 8.46 4paxA1 SER 708 HA 0.06 -0.01 0.38 -0.75 4.49 4.15 4paxA1 SER 708 HB2 0.01 0.15 0.08 -0.04 3.95 4.15 4paxA1 SER 708 HB3 0.03 -0.05 0.03 -0.04 3.93 3.90 4paxA1 ALA 709 H 0.01 0.48 -0.24 -0.55 8.40 8.09 4paxA1 ALA 709 HA 0.12 -0.01 0.44 -0.75 4.34 4.13 4paxA1 ALA 709 HB3 -0.03 0.05 0.10 -0.04 1.41 1.49 4paxA1 TYR 710 H 0.12 0.50 -0.27 -0.55 8.29 8.09 4paxA1 TYR 710 HA 0.03 0.01 0.39 -0.75 4.56 4.23 4paxA1 TYR 710 HB2 0.03 0.20 0.14 -0.04 3.06 3.39 4paxA1 TYR 710 HB3 0.03 -0.04 -0.45 -0.04 2.98 2.48 4paxA1 TYR 710 HD2 0.02 -0.03 -0.05 -0.04 7.15 7.05 4paxA1 TYR 710 HE2 0.04 0.02 -0.04 -0.04 6.85 6.83 4paxA1 SER 711 H 0.15 0.47 -0.10 -0.55 8.46 8.43 4paxA1 SER 711 HA 0.07 0.12 0.41 -0.75 4.49 4.33 4paxA1 SER 711 HB2 0.06 0.19 0.16 -0.04 3.95 4.32 4paxA1 SER 711 HB3 0.04 -0.08 -0.03 -0.04 3.93 3.83 4paxA1 ILE 712 H 0.09 0.56 -0.21 -0.55 8.25 8.13 4paxA1 ILE 712 HA 0.03 -0.02 0.55 -0.75 4.18 3.99 4paxA1 ILE 712 HB 0.18 0.17 0.18 -0.04 1.89 2.37 4paxA1 ILE 712 HG12 0.05 -0.08 0.02 -0.04 1.49 1.44 4paxA1 ILE 712 HG13 0.06 0.06 0.03 -0.04 1.21 1.33 4paxA1 ILE 712 HG23 0.07 -0.04 -0.07 -0.04 0.93 0.85 4paxA1 ILE 712 HD13 0.07 -0.02 -0.16 -0.04 0.88 0.73 4paxA1 LEU 713 H 0.03 0.66 -0.06 -0.55 8.37 8.45 4paxA1 LEU 713 HA -0.19 -0.05 0.36 -0.75 4.35 3.71 4paxA1 LEU 713 HB2 -0.01 0.18 0.19 -0.04 1.64 1.97 4paxA1 LEU 713 HB3 -0.13 -0.08 0.04 -0.04 1.64 1.43 4paxA1 LEU 713 HG -0.29 0.15 0.08 -0.04 1.64 1.53 4paxA1 LEU 713 HD13 -0.19 -0.00 -0.15 -0.04 0.93 0.55 4paxA1 LEU 713 HD23 -0.76 -0.03 0.00 -0.04 0.89 0.07 4paxA1 ASN 714 H 0.02 0.41 -0.47 -0.55 8.53 7.95 4paxA1 ASN 714 HA -0.01 -0.06 0.45 -0.75 4.76 4.39 4paxA1 ASN 714 HB2 0.04 0.28 0.12 -0.04 2.88 3.28 4paxA1 ASN 714 HB3 0.02 0.11 0.19 -0.04 2.79 3.08 4paxA1 ASN 714 HD21 0.01 -0.08 -0.03 -0.04 7.03 6.89 4paxA1 ASN 714 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 4paxA1 GLU 715 H 0.00 0.57 0.00 -0.55 8.60 8.62 4paxA1 GLU 715 HA -0.00 0.02 0.51 -0.75 4.29 4.06 4paxA1 GLU 715 HB2 0.00 0.16 0.25 -0.04 2.09 2.46 4paxA1 GLU 715 HB3 -0.00 -0.09 -0.02 -0.04 1.99 1.84 4paxA1 GLU 715 HG2 0.01 -0.06 0.06 -0.04 2.34 2.31 4paxA1 GLU 715 HG3 0.01 0.15 0.10 -0.04 2.34 2.56 4paxA1 VAL 716 H -0.04 0.64 -0.04 -0.55 8.24 8.26 4paxA1 VAL 716 HA -0.03 -0.05 0.36 -0.75 4.13 3.66 4paxA1 VAL 716 HB -0.07 0.05 0.08 -0.04 2.12 2.14 4paxA1 VAL 716 HG13 -0.13 0.02 -0.05 -0.04 0.97 0.76 4paxA1 VAL 716 HG23 -0.05 -0.03 0.08 -0.04 0.95 0.92 4paxA1 GLN 717 H -0.05 0.47 -0.39 -0.55 8.47 7.95 4paxA1 GLN 717 HA -0.05 -0.03 0.41 -0.75 4.36 3.94 4paxA1 GLN 717 HB2 -0.07 0.05 0.11 -0.04 2.15 2.20 4paxA1 GLN 717 HB3 -0.04 0.22 0.20 -0.04 2.02 2.36 4paxA1 GLN 717 HG2 -0.06 -0.07 0.01 -0.04 2.40 2.24 4paxA1 GLN 717 HG3 -0.07 -0.06 -0.03 -0.04 2.39 2.19 4paxA1 GLN 717 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 4paxA1 GLN 717 HE22 -0.03 0.10 0.10 -0.04 7.69 7.81 4paxA1 GLN 718 H -0.02 0.46 -0.17 -0.55 8.47 8.20 4paxA1 GLN 718 HA -0.01 -0.01 0.47 -0.75 4.36 4.06 4paxA1 GLN 718 HB2 -0.01 0.16 0.29 -0.04 2.15 2.56 4paxA1 GLN 718 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.94 4paxA1 GLN 718 HG2 -0.01 0.01 0.06 -0.04 2.40 2.43 4paxA1 GLN 718 HG3 -0.00 -0.01 0.04 -0.04 2.39 2.38 4paxA1 GLN 718 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 4paxA1 GLN 718 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 4paxA1 ALA 719 H -0.02 0.55 -0.09 -0.55 8.40 8.30 4paxA1 ALA 719 HA -0.01 -0.00 0.34 -0.75 4.34 3.91 4paxA1 ALA 719 HB3 -0.01 0.01 0.01 -0.04 1.41 1.39 4paxA1 VAL 720 H -0.02 0.48 -0.24 -0.55 8.24 7.91 4paxA1 VAL 720 HA -0.01 0.03 0.53 -0.75 4.13 3.93 4paxA1 VAL 720 HB -0.02 0.06 0.16 -0.04 2.12 2.27 4paxA1 VAL 720 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.80 4paxA1 VAL 720 HG23 -0.02 0.02 0.02 -0.04 0.95 0.93 4paxA1 SER 721 H -0.01 0.49 -0.02 -0.55 8.46 8.37 4paxA1 SER 721 HA -0.00 -0.01 0.35 -0.75 4.49 4.07 4paxA1 SER 721 HB2 -0.01 0.08 0.18 -0.04 3.95 4.16 4paxA1 SER 721 HB3 0.00 -0.05 0.03 -0.04 3.93 3.87 4paxA1 ASP 722 H -0.00 0.54 -0.12 -0.55 8.40 8.27 4paxA1 ASP 722 HA 0.00 0.14 0.72 -0.75 4.63 4.73 4paxA1 ASP 722 HB2 -0.00 0.12 0.05 -0.04 2.71 2.83 4paxA1 ASP 722 HB3 0.00 -0.05 0.11 -0.04 2.70 2.72 4paxA1 GLY 723 H -0.00 0.35 -0.46 -0.55 8.43 7.78 4paxA1 GLY 723 HA2 -0.00 0.04 0.36 -0.51 4.01 3.89 4paxA1 GLY 723 HA3 -0.00 -0.03 0.44 -0.51 4.01 3.92 4paxA1 GLY 724 H -0.00 0.81 0.16 -0.55 8.43 8.85 4paxA1 GLY 724 HA2 -0.00 0.08 0.58 -0.51 4.01 4.15 4paxA1 GLY 724 HA3 -0.00 -0.06 0.32 -0.51 4.01 3.75 4paxA1 SER 725 H -0.00 0.08 0.15 -0.55 8.46 8.15 4paxA1 SER 725 HA -0.00 0.15 0.39 -0.75 4.49 4.27 4paxA1 SER 725 HB2 0.00 -0.01 0.16 -0.04 3.95 4.06 4paxA1 SER 725 HB3 0.00 -0.20 0.11 -0.04 3.93 3.80 4paxA1 GLU 726 H -0.00 0.20 0.20 -0.55 8.60 8.46 4paxA1 GLU 726 HA -0.00 0.16 0.51 -0.75 4.29 4.21 4paxA1 GLU 726 HB2 -0.00 -0.02 0.15 -0.04 2.09 2.18 4paxA1 GLU 726 HB3 -0.00 0.02 0.03 -0.04 1.99 1.99 4paxA1 GLU 726 HG2 -0.01 0.02 0.04 -0.04 2.34 2.36 4paxA1 GLU 726 HG3 -0.01 0.07 0.06 -0.04 2.34 2.42 4paxA1 SER 727 H 0.00 0.07 -0.18 -0.55 8.46 7.81 4paxA1 SER 727 HA 0.01 0.13 0.38 -0.75 4.49 4.25 4paxA1 SER 727 HB2 0.01 0.07 0.04 -0.04 3.95 4.03 4paxA1 SER 727 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 4paxA1 GLN 728 H 0.00 0.13 -0.44 -0.55 8.47 7.61 4paxA1 GLN 728 HA 0.01 0.07 0.42 -0.75 4.36 4.10 4paxA1 GLN 728 HB2 0.00 -0.06 0.08 -0.04 2.15 2.13 4paxA1 GLN 728 HB3 -0.00 0.32 0.07 -0.04 2.02 2.37 4paxA1 GLN 728 HG2 -0.00 0.01 -0.05 -0.04 2.40 2.32 4paxA1 GLN 728 HG3 -0.00 0.01 -0.29 -0.04 2.39 2.06 4paxA1 GLN 728 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 4paxA1 GLN 728 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 4paxA1 ILE 729 H -0.00 0.39 -0.17 -0.55 8.25 7.92 4paxA1 ILE 729 HA -0.01 0.04 0.35 -0.75 4.18 3.81 4paxA1 ILE 729 HB -0.00 0.07 0.05 -0.04 1.89 1.97 4paxA1 ILE 729 HG12 -0.01 -0.00 -0.05 -0.04 1.49 1.38 4paxA1 ILE 729 HG13 -0.01 0.10 -0.03 -0.04 1.21 1.23 4paxA1 ILE 729 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.74 4paxA1 ILE 729 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 4paxA1 LEU 730 H 0.01 0.38 -0.41 -0.55 8.37 7.80 4paxA1 LEU 730 HA 0.03 0.03 0.48 -0.75 4.35 4.13 4paxA1 LEU 730 HB2 0.01 0.03 0.08 -0.04 1.64 1.72 4paxA1 LEU 730 HB3 0.01 0.08 0.14 -0.04 1.64 1.83 4paxA1 LEU 730 HG 0.03 0.01 -0.20 -0.04 1.64 1.44 4paxA1 LEU 730 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 4paxA1 LEU 730 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 4paxA1 ASP 731 H 0.02 0.46 -0.17 -0.55 8.40 8.16 4paxA1 ASP 731 HA 0.03 0.04 0.42 -0.75 4.63 4.37 4paxA1 ASP 731 HB2 0.02 0.03 0.13 -0.04 2.71 2.84 4paxA1 ASP 731 HB3 0.01 0.09 0.20 -0.04 2.70 2.96 4paxA1 LEU 732 H 0.01 0.62 -0.06 -0.55 8.37 8.40 4paxA1 LEU 732 HA 0.02 0.02 0.40 -0.75 4.35 4.03 4paxA1 LEU 732 HB2 -0.01 0.06 0.14 -0.04 1.64 1.79 4paxA1 LEU 732 HB3 -0.02 -0.00 0.02 -0.04 1.64 1.60 4paxA1 LEU 732 HG 0.01 0.02 0.04 -0.04 1.64 1.67 4paxA1 LEU 732 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.69 4paxA1 LEU 732 HD23 0.01 0.01 0.05 -0.04 0.89 0.92 4paxA1 SER 733 H 0.01 0.50 -0.25 -0.55 8.46 8.17 4paxA1 SER 733 HA -0.08 0.00 0.39 -0.75 4.49 4.05 4paxA1 SER 733 HB2 0.09 0.14 0.16 -0.04 3.95 4.29 4paxA1 SER 733 HB3 0.14 0.02 0.08 -0.04 3.93 4.13 4paxA1 ASN 734 H 0.08 0.49 -0.19 -0.55 8.53 8.36 4paxA1 ASN 734 HA 0.20 0.03 0.39 -0.75 4.76 4.62 4paxA1 ASN 734 HB2 0.06 0.12 0.16 -0.04 2.88 3.18 4paxA1 ASN 734 HB3 0.07 -0.04 -0.00 -0.04 2.79 2.78 4paxA1 ASN 734 HD21 0.04 -0.07 -0.03 -0.04 7.03 6.93 4paxA1 ASN 734 HD22 0.04 -0.04 -0.02 -0.04 7.74 7.68 4paxA1 ARG 735 H 0.06 0.48 -0.18 -0.55 8.46 8.27 4paxA1 ARG 735 HA 0.04 0.05 0.51 -0.75 4.34 4.19 4paxA1 ARG 735 HB2 0.05 0.09 0.15 -0.04 1.90 2.15 4paxA1 ARG 735 HB3 0.04 -0.05 0.03 -0.04 1.80 1.78 4paxA1 ARG 735 HG2 0.03 -0.04 -0.01 -0.04 1.67 1.62 4paxA1 ARG 735 HG3 0.04 0.24 0.03 -0.04 1.67 1.93 4paxA1 ARG 735 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 4paxA1 ARG 735 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 4paxA1 PHE 736 H 0.12 0.51 -0.11 -0.55 8.34 8.30 4paxA1 PHE 736 HA -0.07 0.00 0.44 -0.75 4.62 4.24 4paxA1 PHE 736 HB2 -0.15 -0.02 0.10 -0.04 3.15 3.03 4paxA1 PHE 736 HB3 -0.36 0.09 0.18 -0.04 3.06 2.93 4paxA1 PHE 736 HD2 -0.48 0.01 -0.03 -0.04 7.28 6.74 4paxA1 PHE 736 HE2 -0.17 0.02 -0.04 -0.04 7.38 7.15 4paxA1 PHE 736 HZ -0.10 0.02 -0.02 -0.04 7.32 7.19 4paxA1 TYR 737 H 0.08 0.60 -0.05 -0.55 8.29 8.37 4paxA1 TYR 737 HA -0.05 0.24 0.48 -0.75 4.56 4.47 4paxA1 TYR 737 HB2 0.08 0.06 0.09 -0.04 3.06 3.25 4paxA1 TYR 737 HB3 0.08 -0.07 0.06 -0.04 2.98 3.01 4paxA1 TYR 737 HD2 -0.03 0.05 -0.04 -0.04 7.15 7.09 4paxA1 TYR 737 HE2 -0.14 0.01 -0.05 -0.04 6.85 6.63 4paxA1 THR 738 H 0.06 0.23 -0.57 -0.55 8.28 7.45 4paxA1 THR 738 HA 0.04 0.06 0.59 -0.75 4.39 4.33 4paxA1 THR 738 HB 0.03 0.07 0.13 -0.04 4.32 4.50 4paxA1 THR 738 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 4paxA1 LEU 739 H -0.08 0.27 -0.21 -0.55 8.37 7.81 4paxA1 LEU 739 HA -0.06 0.00 0.54 -0.75 4.35 4.08 4paxA1 LEU 739 HB2 -0.07 0.10 0.15 -0.04 1.64 1.78 4paxA1 LEU 739 HB3 -0.24 0.07 0.19 -0.04 1.64 1.62 4paxA1 LEU 739 HG -0.10 0.00 -0.04 -0.04 1.64 1.46 4paxA1 LEU 739 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.88 4paxA1 LEU 739 HD23 -0.03 -0.04 -0.07 -0.04 0.89 0.70 4paxA1 ILE 740 H -0.28 0.65 -0.04 -0.55 8.25 8.03 4paxA1 ILE 740 HA -0.12 0.17 0.81 -0.75 4.18 4.28 4paxA1 ILE 740 HB -0.27 -0.01 0.13 -0.04 1.89 1.70 4paxA1 ILE 740 HG12 -0.50 -0.04 -0.07 -0.04 1.49 0.83 4paxA1 ILE 740 HG13 -0.67 -0.05 -0.01 -0.04 1.21 0.44 4paxA1 ILE 740 HG23 -0.15 -0.00 -0.11 -0.04 0.93 0.63 4paxA1 ILE 740 HD13 -0.18 0.01 -0.14 -0.04 0.88 0.52 4paxA1 PRO 741 HA 0.08 0.23 0.57 -0.51 4.44 4.81 4paxA1 PRO 741 HB2 -0.04 -0.10 0.08 -0.04 2.28 2.17 4paxA1 PRO 741 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.03 4paxA1 PRO 741 HG2 -0.03 0.03 -0.08 -0.04 2.03 1.91 4paxA1 PRO 741 HG3 -0.01 0.13 -0.07 -0.04 2.03 2.05 4paxA1 PRO 741 HD2 -0.06 0.01 0.08 -0.04 3.68 3.67 4paxA1 PRO 741 HD3 -0.05 0.39 -0.35 -0.04 3.65 3.60 4paxA1 HIS 742 H 0.13 0.17 0.31 -0.55 8.41 8.47 4paxA1 HIS 742 HA -0.19 0.18 0.99 -0.75 4.63 4.86 4paxA1 HIS 742 HB2 -0.30 -0.07 0.11 -0.04 3.26 2.96 4paxA1 HIS 742 HB3 -1.10 -0.02 -0.00 -0.04 3.20 2.03 4paxA1 HIS 742 HD2 0.07 -0.01 -0.02 -0.04 6.97 6.96 4paxA1 HIS 742 HE1 0.03 -0.06 -0.08 -0.04 7.75 7.60 4paxA1 ASP 743 H -0.38 0.77 0.12 -0.55 8.40 8.36 4paxA1 ASP 743 HA -0.15 0.10 0.89 -0.75 4.63 4.71 4paxA1 ASP 743 HB2 -0.11 -0.07 -0.11 -0.04 2.71 2.38 4paxA1 ASP 743 HB3 -0.13 0.14 0.04 -0.04 2.70 2.70 4paxA1 PHE 744 H -0.02 0.23 0.05 -0.55 8.34 8.05 4paxA1 PHE 744 HA 0.02 0.20 0.67 -0.75 4.62 4.76 4paxA1 PHE 744 HB2 -0.04 0.14 -0.06 -0.04 3.15 3.15 4paxA1 PHE 744 HB3 -0.02 -0.04 -0.01 -0.04 3.06 2.95 4paxA1 PHE 744 HD2 -0.04 0.02 -0.05 -0.04 7.28 7.17 4paxA1 PHE 744 HE2 -0.24 0.02 -0.03 -0.04 7.38 7.09 4paxA1 PHE 744 HZ 0.12 0.03 -0.03 -0.04 7.32 7.41 4paxA1 GLY 745 H 0.02 0.04 -0.30 -0.55 8.43 7.65 4paxA1 GLY 745 HA2 0.02 0.02 0.29 -0.51 4.01 3.83 4paxA1 GLY 745 HA3 0.04 0.02 0.45 -0.51 4.01 4.01 4paxA1 MET 746 H 0.03 0.12 0.18 -0.55 8.47 8.24 4paxA1 MET 746 HA 0.02 0.17 0.62 -0.75 4.52 4.57 4paxA1 MET 746 HB2 0.01 -0.04 0.13 -0.04 2.15 2.20 4paxA1 MET 746 HB3 0.01 0.00 0.13 -0.04 2.03 2.13 4paxA1 MET 746 HG2 0.00 -0.02 0.03 -0.04 2.63 2.60 4paxA1 MET 746 HG3 0.00 0.02 0.07 -0.04 2.56 2.61 4paxA1 MET 746 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.04 4paxA1 LYS 747 H 0.06 0.43 -0.41 -0.55 8.42 7.94 4paxA1 LYS 747 HA -0.01 0.15 1.00 -0.75 4.32 4.70 4paxA1 LYS 747 HB2 -0.04 -0.04 0.14 -0.04 1.87 1.88 4paxA1 LYS 747 HB3 0.00 -0.08 0.00 -0.04 1.79 1.67 4paxA1 LYS 747 HG2 0.08 0.28 0.12 -0.04 1.46 1.90 4paxA1 LYS 747 HG3 -0.00 0.02 -0.16 -0.04 1.46 1.27 4paxA1 LYS 747 HD2 -0.07 -0.01 0.02 -0.04 1.69 1.58 4paxA1 LYS 747 HD3 0.01 -0.07 0.02 -0.04 1.68 1.59 4paxA1 LYS 747 HE2 -0.07 0.02 -0.01 -0.04 2.99 2.90 4paxA1 LYS 747 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.90 4paxA1 LYS 748 H -0.06 0.06 0.11 -0.55 8.42 7.96 4paxA1 LYS 748 HA -0.06 0.14 0.59 -0.75 4.32 4.23 4paxA1 LYS 748 HB2 -0.10 -0.05 0.04 -0.04 1.87 1.71 4paxA1 LYS 748 HB3 -0.09 0.06 0.01 -0.04 1.79 1.74 4paxA1 LYS 748 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.39 4paxA1 LYS 748 HG3 -0.05 -0.03 0.01 -0.04 1.46 1.36 4paxA1 LYS 748 HD2 -0.03 0.08 -0.04 -0.04 1.69 1.65 4paxA1 LYS 748 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.56 4paxA1 LYS 748 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 4paxA1 LYS 748 HE3 -0.04 0.04 0.01 -0.04 2.99 2.96 4paxA1 PRO 749 HA -1.34 0.12 0.45 -0.51 4.44 3.16 4paxA1 PRO 749 HB2 -0.42 0.06 -0.05 -0.04 2.28 1.83 4paxA1 PRO 749 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 4paxA1 PRO 749 HG2 -0.12 -0.03 0.09 -0.04 2.03 1.93 4paxA1 PRO 749 HG3 -0.07 0.04 0.06 -0.04 2.03 2.01 4paxA1 PRO 749 HD2 -0.08 0.01 0.21 -0.04 3.68 3.79 4paxA1 PRO 749 HD3 -0.02 0.21 0.17 -0.04 3.65 3.96 4paxA1 PRO 750 HA -0.24 -0.01 0.47 -0.51 4.44 4.15 4paxA1 PRO 750 HB2 -0.63 0.02 0.00 -0.04 2.28 1.63 4paxA1 PRO 750 HB3 -0.42 0.01 0.10 -0.04 2.02 1.68 4paxA1 PRO 750 HG2 -0.47 0.02 0.05 -0.04 2.03 1.59 4paxA1 PRO 750 HG3 -0.58 0.04 0.06 -0.04 2.03 1.51 4paxA1 PRO 750 HD2 -1.94 0.07 0.19 -0.04 3.68 1.96 4paxA1 PRO 750 HD3 -0.85 0.22 0.21 -0.04 3.65 3.19 4paxA1 LEU 751 H -0.10 0.06 0.16 -0.55 8.37 7.95 4paxA1 LEU 751 HA 0.12 0.17 0.59 -0.75 4.35 4.48 4paxA1 LEU 751 HB2 -0.02 -0.07 0.04 -0.04 1.64 1.54 4paxA1 LEU 751 HB3 0.02 0.02 -0.05 -0.04 1.64 1.58 4paxA1 LEU 751 HG -0.03 0.03 0.05 -0.04 1.64 1.66 4paxA1 LEU 751 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 4paxA1 LEU 751 HD23 0.05 0.03 -0.04 -0.04 0.89 0.89 4paxA1 LEU 752 H 0.03 0.20 0.07 -0.55 8.37 8.13 4paxA1 LEU 752 HA 0.17 0.07 0.46 -0.75 4.35 4.30 4paxA1 LEU 752 HB2 -0.09 0.00 0.17 -0.04 1.64 1.68 4paxA1 LEU 752 HB3 -0.14 -0.00 0.10 -0.04 1.64 1.56 4paxA1 LEU 752 HG -0.21 0.03 0.06 -0.04 1.64 1.48 4paxA1 LEU 752 HD13 -0.62 0.01 -0.04 -0.04 0.93 0.23 4paxA1 LEU 752 HD23 -0.14 0.02 -0.10 -0.04 0.89 0.62 4paxA1 SER 753 H 0.01 0.53 -0.16 -0.55 8.46 8.30 4paxA1 SER 753 HA -0.01 0.25 0.85 -0.75 4.49 4.83 4paxA1 SER 753 HB2 -0.01 0.02 0.08 -0.04 3.95 3.99 4paxA1 SER 753 HB3 -0.01 -0.01 -0.17 -0.04 3.93 3.70 4paxA1 ASN 754 H 0.04 0.13 0.08 -0.55 8.53 8.24 4paxA1 ASN 754 HA 0.00 0.20 0.83 -0.75 4.76 5.05 4paxA1 ASN 754 HB2 -0.01 0.12 0.07 -0.04 2.88 3.02 4paxA1 ASN 754 HB3 0.04 0.03 0.21 -0.04 2.79 3.03 4paxA1 ASN 754 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 4paxA1 ASN 754 HD22 -0.00 0.10 0.06 -0.04 7.74 7.86 4paxA1 LEU 755 H 0.00 0.27 0.12 -0.55 8.37 8.21 4paxA1 LEU 755 HA -0.02 0.10 0.36 -0.75 4.35 4.03 4paxA1 LEU 755 HB2 -0.00 0.00 0.09 -0.04 1.64 1.68 4paxA1 LEU 755 HB3 -0.02 0.06 0.04 -0.04 1.64 1.67 4paxA1 LEU 755 HG -0.01 0.02 0.04 -0.04 1.64 1.65 4paxA1 LEU 755 HD13 -0.01 0.02 0.00 -0.04 0.93 0.90 4paxA1 LEU 755 HD23 -0.03 0.01 -0.00 -0.04 0.89 0.82 4paxA1 GLU 756 H 0.02 0.06 -0.29 -0.55 8.60 7.85 4paxA1 GLU 756 HA -0.00 0.17 0.49 -0.75 4.29 4.20 4paxA1 GLU 756 HB2 0.05 -0.00 -0.04 -0.04 2.09 2.05 4paxA1 GLU 756 HB3 0.03 0.07 0.01 -0.04 1.99 2.06 4paxA1 GLU 756 HG2 0.01 0.05 -0.02 -0.04 2.34 2.34 4paxA1 GLU 756 HG3 0.02 -0.08 0.03 -0.04 2.34 2.26 4paxA1 TYR 757 H 0.13 0.10 -0.15 -0.55 8.29 7.81 4paxA1 TYR 757 HA -0.01 0.12 0.52 -0.75 4.56 4.44 4paxA1 TYR 757 HB2 -0.02 -0.04 0.11 -0.04 3.06 3.08 4paxA1 TYR 757 HB3 -0.05 0.03 0.13 -0.04 2.98 3.05 4paxA1 TYR 757 HD2 -0.01 -0.05 -0.06 -0.04 7.15 6.98 4paxA1 TYR 757 HE2 0.12 0.06 -0.10 -0.04 6.85 6.89 4paxA1 ILE 758 H -0.01 0.43 -0.14 -0.55 8.25 7.98 4paxA1 ILE 758 HA -0.28 0.07 0.39 -0.75 4.18 3.60 4paxA1 ILE 758 HB -0.09 0.07 0.06 -0.04 1.89 1.89 4paxA1 ILE 758 HG12 -0.15 -0.01 -0.06 -0.04 1.49 1.23 4paxA1 ILE 758 HG13 -0.03 0.06 -0.11 -0.04 1.21 1.09 4paxA1 ILE 758 HG23 -0.15 0.00 -0.09 -0.04 0.93 0.65 4paxA1 ILE 758 HD13 -0.07 0.05 -0.27 -0.04 0.88 0.55 4paxA1 GLN 759 H -0.09 0.32 -0.34 -0.55 8.47 7.81 4paxA1 GLN 759 HA -0.16 0.02 0.37 -0.75 4.36 3.83 4paxA1 GLN 759 HB2 -0.06 0.05 0.19 -0.04 2.15 2.28 4paxA1 GLN 759 HB3 -0.09 0.01 -0.04 -0.04 2.02 1.87 4paxA1 GLN 759 HG2 -0.07 -0.03 -0.02 -0.04 2.40 2.23 4paxA1 GLN 759 HG3 -0.16 0.04 0.04 -0.04 2.39 2.27 4paxA1 GLN 759 HE21 -0.05 -0.14 -0.05 -0.04 6.97 6.69 4paxA1 GLN 759 HE22 -0.04 -0.09 -0.10 -0.04 7.69 7.43 4paxA1 ALA 760 H -0.11 0.32 -0.32 -0.55 8.40 7.74 4paxA1 ALA 760 HA -0.05 0.02 0.47 -0.75 4.34 4.03 4paxA1 ALA 760 HB3 -0.07 0.06 0.16 -0.04 1.41 1.51 4paxA1 LYS 761 H -0.30 0.45 -0.23 -0.55 8.42 7.79 4paxA1 LYS 761 HA -0.15 0.04 0.43 -0.75 4.32 3.89 4paxA1 LYS 761 HB2 -0.42 0.07 0.15 -0.04 1.87 1.64 4paxA1 LYS 761 HB3 -0.32 -0.04 0.04 -0.04 1.79 1.43 4paxA1 LYS 761 HG2 -0.82 0.14 0.02 -0.04 1.46 0.75 4paxA1 LYS 761 HG3 -0.58 -0.06 -0.03 -0.04 1.46 0.75 4paxA1 LYS 761 HD2 0.23 0.01 -0.01 -0.04 1.69 1.88 4paxA1 LYS 761 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.56 4paxA1 LYS 761 HE2 -0.39 -0.05 -0.05 -0.04 2.99 2.46 4paxA1 LYS 761 HE3 0.07 -0.02 -0.04 -0.04 2.99 2.96 4paxA1 VAL 762 H -0.17 0.42 -0.17 -0.55 8.24 7.77 4paxA1 VAL 762 HA -0.06 0.02 0.50 -0.75 4.13 3.83 4paxA1 VAL 762 HB -0.21 0.16 0.19 -0.04 2.12 2.23 4paxA1 VAL 762 HG13 -0.05 -0.03 -0.04 -0.04 0.97 0.82 4paxA1 VAL 762 HG23 -0.10 0.06 0.02 -0.04 0.95 0.90 4paxA1 GLN 763 H -0.12 0.46 -0.18 -0.55 8.47 8.08 4paxA1 GLN 763 HA -0.03 0.01 0.41 -0.75 4.36 3.99 4paxA1 GLN 763 HB2 -0.06 0.19 0.24 -0.04 2.15 2.48 4paxA1 GLN 763 HB3 -0.01 0.00 -0.01 -0.04 2.02 1.96 4paxA1 GLN 763 HG2 0.07 -0.03 0.05 -0.04 2.40 2.45 4paxA1 GLN 763 HG3 0.02 -0.06 0.10 -0.04 2.39 2.41 4paxA1 GLN 763 HE21 -0.17 0.08 0.09 -0.04 6.97 6.93 4paxA1 GLN 763 HE22 -0.14 -0.06 0.02 -0.04 7.69 7.47 4paxA1 MET 764 H -0.20 0.38 -0.20 -0.55 8.47 7.91 4paxA1 MET 764 HA -1.05 0.01 0.46 -0.75 4.52 3.18 4paxA1 MET 764 HB2 -0.37 0.05 0.12 -0.04 2.15 1.91 4paxA1 MET 764 HB3 -0.21 0.17 0.19 -0.04 2.03 2.14 4paxA1 MET 764 HG2 -0.34 -0.05 -0.35 -0.04 2.63 1.85 4paxA1 MET 764 HG3 -0.76 -0.06 -0.00 -0.04 2.56 1.69 4paxA1 MET 764 HE3 0.11 0.01 -0.04 -0.04 2.10 2.14 4paxA1 LEU 765 H -0.22 0.46 -0.19 -0.55 8.37 7.87 4paxA1 LEU 765 HA -0.25 -0.02 0.41 -0.75 4.35 3.74 4paxA1 LEU 765 HB2 -0.53 0.16 0.13 -0.04 1.64 1.36 4paxA1 LEU 765 HB3 -0.93 -0.06 0.04 -0.04 1.64 0.65 4paxA1 LEU 765 HG -0.18 0.25 0.09 -0.04 1.64 1.76 4paxA1 LEU 765 HD13 -0.42 0.00 -0.11 -0.04 0.93 0.36 4paxA1 LEU 765 HD23 -0.20 -0.03 -0.02 -0.04 0.89 0.60 4paxA1 ASP 766 H -0.03 0.41 -0.26 -0.55 8.40 7.98 4paxA1 ASP 766 HA 0.17 0.01 0.40 -0.75 4.63 4.46 4paxA1 ASP 766 HB2 0.05 0.16 0.19 -0.04 2.71 3.07 4paxA1 ASP 766 HB3 0.09 -0.04 0.04 -0.04 2.70 2.75 4paxA1 ASN 767 H -0.11 0.49 -0.14 -0.55 8.53 8.21 4paxA1 ASN 767 HA 0.02 -0.01 0.44 -0.75 4.76 4.46 4paxA1 ASN 767 HB2 -0.29 0.19 0.18 -0.04 2.88 2.92 4paxA1 ASN 767 HB3 0.13 -0.10 -0.01 -0.04 2.79 2.77 4paxA1 ASN 767 HD21 0.11 -0.08 0.03 -0.04 7.03 7.05 4paxA1 ASN 767 HD22 -0.13 0.49 0.18 -0.04 7.74 8.24 4paxA1 LEU 768 H -0.18 0.68 -0.02 -0.55 8.37 8.31 4paxA1 LEU 768 HA -0.03 -0.03 0.45 -0.75 4.35 3.98 4paxA1 LEU 768 HB2 -0.14 0.09 0.10 -0.04 1.64 1.65 4paxA1 LEU 768 HB3 -0.08 -0.06 0.03 -0.04 1.64 1.48 4paxA1 LEU 768 HG -0.28 0.25 -0.05 -0.04 1.64 1.52 4paxA1 LEU 768 HD13 -0.14 -0.01 -0.07 -0.04 0.93 0.67 4paxA1 LEU 768 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.76 4paxA1 LEU 769 H -0.02 0.50 -0.43 -0.55 8.37 7.88 4paxA1 LEU 769 HA 0.02 -0.02 0.40 -0.75 4.35 4.00 4paxA1 LEU 769 HB2 0.05 0.32 0.16 -0.04 1.64 2.13 4paxA1 LEU 769 HB3 0.04 -0.03 -0.09 -0.04 1.64 1.52 4paxA1 LEU 769 HG 0.13 0.08 0.03 -0.04 1.64 1.84 4paxA1 LEU 769 HD13 0.17 -0.01 -0.01 -0.04 0.93 1.04 4paxA1 LEU 769 HD23 0.08 -0.03 0.02 -0.04 0.89 0.91 4paxA1 ASP 770 H 0.01 0.36 -0.15 -0.55 8.40 8.07 4paxA1 ASP 770 HA -0.00 0.08 0.71 -0.75 4.63 4.67 4paxA1 ASP 770 HB2 -0.00 0.10 0.21 -0.04 2.71 2.98 4paxA1 ASP 770 HB3 -0.03 -0.08 0.19 -0.04 2.70 2.74 4paxA1 ILE 771 H 0.02 0.53 -0.02 -0.55 8.25 8.22 4paxA1 ILE 771 HA 0.04 0.10 0.42 -0.75 4.18 3.98 4paxA1 ILE 771 HB 0.01 0.05 0.15 -0.04 1.89 2.06 4paxA1 ILE 771 HG12 0.05 -0.04 0.04 -0.04 1.49 1.50 4paxA1 ILE 771 HG13 0.06 0.11 -0.01 -0.04 1.21 1.33 4paxA1 ILE 771 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 4paxA1 ILE 771 HD13 0.11 -0.01 -0.06 -0.04 0.88 0.89 4paxA1 GLU 772 H 0.02 0.64 -0.19 -0.55 8.60 8.52 4paxA1 GLU 772 HA 0.06 0.02 0.33 -0.75 4.29 3.95 4paxA1 GLU 772 HB2 0.01 0.12 0.05 -0.04 2.09 2.23 4paxA1 GLU 772 HB3 0.03 0.09 0.01 -0.04 1.99 2.08 4paxA1 GLU 772 HG2 0.04 0.11 -0.13 -0.04 2.34 2.33 4paxA1 GLU 772 HG3 0.02 -0.14 -0.36 -0.04 2.34 1.83 4paxA1 VAL 773 H 0.04 0.34 -0.44 -0.55 8.24 7.62 4paxA1 VAL 773 HA 0.05 0.01 0.41 -0.75 4.13 3.85 4paxA1 VAL 773 HB 0.02 0.12 0.17 -0.04 2.12 2.38 4paxA1 VAL 773 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.76 4paxA1 VAL 773 HG23 0.02 0.06 0.06 -0.04 0.95 1.05 4paxA1 ALA 774 H 0.05 0.48 -0.12 -0.55 8.40 8.27 4paxA1 ALA 774 HA 0.09 -0.00 0.30 -0.75 4.34 3.97 4paxA1 ALA 774 HB3 0.02 0.02 0.12 -0.04 1.41 1.52 4paxA1 TYR 775 H 0.22 0.51 -0.16 -0.55 8.29 8.31 4paxA1 TYR 775 HA 0.09 0.02 0.48 -0.75 4.56 4.40 4paxA1 TYR 775 HB2 0.04 0.06 0.07 -0.04 3.06 3.20 4paxA1 TYR 775 HB3 0.03 0.12 0.01 -0.04 2.98 3.10 4paxA1 TYR 775 HD2 0.04 0.06 -0.10 -0.04 7.15 7.10 4paxA1 TYR 775 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.75 4paxA1 SER 776 H 0.14 0.49 -0.15 -0.55 8.46 8.40 4paxA1 SER 776 HA 0.03 0.01 0.36 -0.75 4.49 4.13 4paxA1 SER 776 HB2 0.07 0.14 0.18 -0.04 3.95 4.29 4paxA1 SER 776 HB3 0.04 -0.07 -0.02 -0.04 3.93 3.84 4paxA1 LEU 777 H 0.11 0.52 -0.22 -0.55 8.37 8.22 4paxA1 LEU 777 HA 0.04 -0.00 0.41 -0.75 4.35 4.04 4paxA1 LEU 777 HB2 0.32 0.10 0.09 -0.04 1.64 2.11 4paxA1 LEU 777 HB3 0.19 -0.05 -0.04 -0.04 1.64 1.70 4paxA1 LEU 777 HG 0.10 0.17 -0.01 -0.04 1.64 1.86 4paxA1 LEU 777 HD13 0.16 -0.02 -0.12 -0.04 0.93 0.91 4paxA1 LEU 777 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.88 4paxA1 LEU 778 H 0.09 0.40 -0.24 -0.55 8.37 8.07 4paxA1 LEU 778 HA -0.23 -0.02 0.32 -0.75 4.35 3.67 4paxA1 LEU 778 HB2 0.16 0.21 0.20 -0.04 1.64 2.17 4paxA1 LEU 778 HB3 -0.19 0.05 0.13 -0.04 1.64 1.59 4paxA1 LEU 778 HG -0.12 -0.04 -0.05 -0.04 1.64 1.38 4paxA1 LEU 778 HD13 -0.25 -0.02 0.07 -0.04 0.93 0.68 4paxA1 LEU 778 HD23 0.12 -0.02 0.02 -0.04 0.89 0.97 4paxA1 ARG 779 H -0.18 0.47 -0.25 -0.55 8.46 7.95 4paxA1 ARG 779 HA -0.14 0.06 0.65 -0.75 4.34 4.16 4paxA1 ARG 779 HB2 -0.14 -0.09 0.15 -0.04 1.90 1.78 4paxA1 ARG 779 HB3 -0.37 -0.04 0.06 -0.04 1.80 1.41 4paxA1 ARG 779 HG2 -0.11 0.28 -0.02 -0.04 1.67 1.78 4paxA1 ARG 779 HG3 -0.07 -0.09 -0.10 -0.04 1.67 1.37 4paxA1 ARG 779 HD2 -0.26 0.09 -0.16 -0.04 3.22 2.85 4paxA1 ARG 779 HD3 -0.01 -0.05 -0.05 -0.04 3.22 3.07 4paxA1 GLY 780 H -0.08 0.34 -0.61 -0.55 8.43 7.53 4paxA1 GLY 780 HA2 -0.04 0.02 0.41 -0.51 4.01 3.89 4paxA1 GLY 780 HA3 -0.04 0.04 0.38 -0.51 4.01 3.88 4paxA1 GLY 781 H -0.03 0.14 0.11 -0.55 8.43 8.10 4paxA1 GLY 781 HA2 -0.03 -0.02 0.40 -0.51 4.01 3.85 4paxA1 GLY 781 HA3 -0.02 0.00 0.40 -0.51 4.01 3.88 4paxA1 ASN 782 H -0.04 0.37 0.35 -0.55 8.53 8.66 4paxA1 ASN 782 HA -0.05 0.16 0.81 -0.75 4.76 4.93 4paxA1 ASN 782 HB2 -0.06 0.06 0.03 -0.04 2.88 2.87 4paxA1 ASN 782 HB3 -0.06 -0.06 0.13 -0.04 2.79 2.76 4paxA1 ASN 782 HD21 -0.16 0.03 -0.10 -0.04 7.03 6.77 4paxA1 ASN 782 HD22 -0.10 -0.11 -0.02 -0.04 7.74 7.47 4paxA1 GLU 783 H -0.03 0.04 -0.05 -0.55 8.60 8.02 4paxA1 GLU 783 HA -0.02 0.16 0.41 -0.75 4.29 4.08 4paxA1 GLU 783 HB2 -0.01 0.00 0.07 -0.04 2.09 2.11 4paxA1 GLU 783 HB3 -0.02 0.02 0.09 -0.04 1.99 2.04 4paxA1 GLU 783 HG2 -0.01 -0.01 -0.20 -0.04 2.34 2.07 4paxA1 GLU 783 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.28 4paxA1 ASP 784 H -0.02 0.06 -0.27 -0.55 8.40 7.62 4paxA1 ASP 784 HA -0.01 -0.05 0.37 -0.75 4.63 4.18 4paxA1 ASP 784 HB2 -0.01 0.03 0.04 -0.04 2.71 2.72 4paxA1 ASP 784 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.69 4paxA1 GLY 785 H -0.01 0.05 0.25 -0.55 8.43 8.18 4paxA1 GLY 785 HA2 -0.01 0.27 0.81 -0.51 4.01 4.57 4paxA1 GLY 785 HA3 -0.01 0.01 0.37 -0.51 4.01 3.87 4paxA1 ASP 786 H -0.01 -0.03 0.01 -0.55 8.40 7.83 4paxA1 ASP 786 HA -0.00 0.15 0.50 -0.75 4.63 4.52 4paxA1 ASP 786 HB2 -0.00 -0.07 0.08 -0.04 2.71 2.68 4paxA1 ASP 786 HB3 -0.00 0.03 0.07 -0.04 2.70 2.75 4paxA1 LYS 787 H -0.01 0.20 -0.72 -0.55 8.42 7.33 4paxA1 LYS 787 HA -0.00 0.17 0.76 -0.75 4.32 4.50 4paxA1 LYS 787 HB2 -0.01 0.04 -0.15 -0.04 1.87 1.72 4paxA1 LYS 787 HB3 0.00 -0.04 -0.07 -0.04 1.79 1.64 4paxA1 LYS 787 HG2 0.01 0.08 -0.11 -0.04 1.46 1.39 4paxA1 LYS 787 HG3 0.00 -0.09 -0.28 -0.04 1.46 1.05 4paxA1 LYS 787 HD2 0.01 0.03 -0.11 -0.04 1.69 1.57 4paxA1 LYS 787 HD3 0.02 -0.02 -0.12 -0.04 1.68 1.51 4paxA1 LYS 787 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 4paxA1 LYS 787 HE3 0.01 0.00 -0.06 -0.04 2.99 2.91 4paxA1 ASP 788 H -0.00 0.08 0.04 -0.55 8.40 7.97 4paxA1 ASP 788 HA -0.01 0.26 0.55 -0.75 4.63 4.68 4paxA1 ASP 788 HB2 -0.01 0.20 -0.16 -0.04 2.71 2.70 4paxA1 ASP 788 HB3 -0.01 -0.21 0.01 -0.04 2.70 2.45 4paxA1 PRO 789 HA -0.04 0.16 0.37 -0.51 4.44 4.42 4paxA1 PRO 789 HB2 -0.03 -0.06 0.06 -0.04 2.28 2.21 4paxA1 PRO 789 HB3 -0.05 0.12 0.08 -0.04 2.02 2.13 4paxA1 PRO 789 HG2 -0.02 0.04 0.11 -0.04 2.03 2.11 4paxA1 PRO 789 HG3 -0.03 0.17 0.12 -0.04 2.03 2.26 4paxA1 PRO 789 HD2 -0.02 0.01 0.21 -0.04 3.68 3.85 4paxA1 PRO 789 HD3 -0.02 0.28 0.28 -0.04 3.65 4.15 4paxA1 ILE 790 H -0.02 0.10 -0.24 -0.55 8.25 7.54 4paxA1 ILE 790 HA -0.01 0.14 0.35 -0.75 4.18 3.90 4paxA1 ILE 790 HB -0.01 -0.11 0.05 -0.04 1.89 1.78 4paxA1 ILE 790 HG12 -0.01 -0.02 0.04 -0.04 1.49 1.47 4paxA1 ILE 790 HG13 0.00 0.01 0.01 -0.04 1.21 1.19 4paxA1 ILE 790 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 4paxA1 ILE 790 HD13 0.01 0.03 -0.05 -0.04 0.88 0.83 4paxA1 ASP 791 H -0.00 0.07 -0.16 -0.55 8.40 7.76 4paxA1 ASP 791 HA 0.05 -0.01 0.41 -0.75 4.63 4.33 4paxA1 ASP 791 HB2 0.01 0.11 0.15 -0.04 2.71 2.94 4paxA1 ASP 791 HB3 0.03 0.06 0.06 -0.04 2.70 2.81 4paxA1 ILE 792 H -0.00 0.49 -0.33 -0.55 8.25 7.85 4paxA1 ILE 792 HA 0.01 0.00 0.34 -0.75 4.18 3.77 4paxA1 ILE 792 HB -0.05 0.12 0.08 -0.04 1.89 2.00 4paxA1 ILE 792 HG12 -0.01 -0.10 -0.11 -0.04 1.49 1.24 4paxA1 ILE 792 HG13 -0.01 0.10 -0.29 -0.04 1.21 0.96 4paxA1 ILE 792 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.75 4paxA1 ILE 792 HD13 -0.03 0.01 -0.12 -0.04 0.88 0.70 4paxA1 ASN 793 H -0.06 0.55 -0.05 -0.55 8.53 8.42 4paxA1 ASN 793 HA -0.18 0.10 0.44 -0.75 4.76 4.36 4paxA1 ASN 793 HB2 -0.17 -0.00 0.10 -0.04 2.88 2.77 4paxA1 ASN 793 HB3 -0.74 -0.03 -0.01 -0.04 2.79 1.97 4paxA1 ASN 793 HD21 -0.24 -0.01 -0.02 -0.04 7.03 6.72 4paxA1 ASN 793 HD22 -0.19 -0.09 -0.11 -0.04 7.74 7.30 4paxA1 TYR 794 H 0.15 0.51 -0.20 -0.55 8.29 8.20 4paxA1 TYR 794 HA 0.09 0.03 0.45 -0.75 4.56 4.38 4paxA1 TYR 794 HB2 0.03 -0.05 0.06 -0.04 3.06 3.05 4paxA1 TYR 794 HB3 0.01 0.08 0.17 -0.04 2.98 3.20 4paxA1 TYR 794 HD2 0.01 0.03 -0.03 -0.04 7.15 7.11 4paxA1 TYR 794 HE2 0.01 -0.04 0.01 -0.04 6.85 6.79 4paxA1 GLU 795 H 0.11 0.49 -0.15 -0.55 8.60 8.50 4paxA1 GLU 795 HA -0.15 -0.02 0.42 -0.75 4.29 3.79 4paxA1 GLU 795 HB2 0.02 0.19 0.14 -0.04 2.09 2.39 4paxA1 GLU 795 HB3 0.00 -0.06 0.08 -0.04 1.99 1.97 4paxA1 GLU 795 HG2 0.13 -0.09 0.04 -0.04 2.34 2.37 4paxA1 GLU 795 HG3 0.14 0.37 0.16 -0.04 2.34 2.97 4paxA1 LYS 796 H -0.00 0.30 -0.42 -0.55 8.42 7.75 4paxA1 LYS 796 HA -0.00 0.02 0.43 -0.75 4.32 4.01 4paxA1 LYS 796 HB2 0.05 0.18 0.06 -0.04 1.87 2.12 4paxA1 LYS 796 HB3 0.06 -0.04 0.03 -0.04 1.79 1.80 4paxA1 LYS 796 HG2 -0.02 -0.09 0.03 -0.04 1.46 1.35 4paxA1 LYS 796 HG3 -0.04 0.22 0.05 -0.04 1.46 1.65 4paxA1 LYS 796 HD2 -0.14 -0.04 -0.09 -0.04 1.69 1.37 4paxA1 LYS 796 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 4paxA1 LYS 796 HE2 -0.06 -0.14 -0.15 -0.04 2.99 2.60 4paxA1 LYS 796 HE3 -0.10 -0.03 -0.26 -0.04 2.99 2.57 4paxA1 LEU 797 H -0.04 0.34 -0.43 -0.55 8.37 7.70 4paxA1 LEU 797 HA 0.02 0.11 0.54 -0.75 4.35 4.27 4paxA1 LEU 797 HB2 -0.15 0.13 0.10 -0.04 1.64 1.67 4paxA1 LEU 797 HB3 -0.04 -0.08 -0.02 -0.04 1.64 1.46 4paxA1 LEU 797 HG 0.19 0.23 0.07 -0.04 1.64 2.09 4paxA1 LEU 797 HD13 0.09 -0.05 -0.03 -0.04 0.93 0.90 4paxA1 LEU 797 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 4paxA1 ARG 798 H -0.12 0.32 -0.31 -0.55 8.46 7.81 4paxA1 ARG 798 HA -0.09 -0.02 0.30 -0.75 4.34 3.78 4paxA1 ARG 798 HB2 -0.03 0.27 -0.17 -0.04 1.90 1.93 4paxA1 ARG 798 HB3 -0.03 -0.15 0.27 -0.04 1.80 1.84 4paxA1 ARG 798 HG2 -0.03 -0.04 0.06 -0.04 1.67 1.62 4paxA1 ARG 798 HG3 -0.02 0.13 -0.19 -0.04 1.67 1.55 4paxA1 ARG 798 HD2 -0.01 0.09 -0.01 -0.04 3.22 3.25 4paxA1 ARG 798 HD3 -0.01 -0.08 0.05 -0.04 3.22 3.13 4paxA1 THR 799 H -0.22 0.19 -0.33 -0.55 8.28 7.37 4paxA1 THR 799 HA -0.05 0.12 0.80 -0.75 4.39 4.50 4paxA1 THR 799 HB -0.09 -0.08 -0.12 -0.04 4.32 4.00 4paxA1 THR 799 HG23 -0.01 -0.03 -0.32 -0.04 1.22 0.82 4paxA1 ASP 800 H -0.02 0.49 0.12 -0.55 8.40 8.45 4paxA1 ASP 800 HA 0.09 0.06 0.64 -0.75 4.63 4.67 4paxA1 ASP 800 HB2 0.03 0.01 0.07 -0.04 2.71 2.78 4paxA1 ASP 800 HB3 0.02 0.06 0.19 -0.04 2.70 2.93 4paxA1 ILE 801 H 0.35 0.19 0.17 -0.55 8.25 8.41 4paxA1 ILE 801 HA 0.13 0.31 0.98 -0.75 4.18 4.85 4paxA1 ILE 801 HB 0.30 -0.06 0.04 -0.04 1.89 2.13 4paxA1 ILE 801 HG12 0.05 -0.00 -0.22 -0.04 1.49 1.27 4paxA1 ILE 801 HG13 0.10 0.02 -0.67 -0.04 1.21 0.61 4paxA1 ILE 801 HG23 0.02 -0.03 -0.22 -0.04 0.93 0.67 4paxA1 ILE 801 HD13 0.13 0.00 -0.11 -0.04 0.88 0.87 4paxA1 LYS 802 H 0.17 0.60 0.24 -0.55 8.42 8.87 4paxA1 LYS 802 HA 0.12 0.10 0.85 -0.75 4.32 4.64 4paxA1 LYS 802 HB2 0.08 0.10 0.03 -0.04 1.87 2.04 4paxA1 LYS 802 HB3 0.08 0.01 -0.06 -0.04 1.79 1.77 4paxA1 LYS 802 HG2 0.06 -0.03 0.04 -0.04 1.46 1.49 4paxA1 LYS 802 HG3 0.08 0.06 -0.30 -0.04 1.46 1.27 4paxA1 LYS 802 HD2 0.05 0.04 -0.12 -0.04 1.69 1.62 4paxA1 LYS 802 HD3 0.04 -0.02 -0.05 -0.04 1.68 1.60 4paxA1 LYS 802 HE2 0.03 0.00 -0.05 -0.04 2.99 2.94 4paxA1 LYS 802 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.95 4paxA1 VAL 803 H 0.10 0.13 0.14 -0.55 8.24 8.06 4paxA1 VAL 803 HA -0.02 0.19 0.81 -0.75 4.13 4.35 4paxA1 VAL 803 HB 0.02 -0.03 0.14 -0.04 2.12 2.20 4paxA1 VAL 803 HG13 -0.13 0.04 -0.08 -0.04 0.97 0.76 4paxA1 VAL 803 HG23 0.11 -0.01 -0.01 -0.04 0.95 1.00 4paxA1 VAL 804 H -0.07 0.63 0.34 -0.55 8.24 8.59 4paxA1 VAL 804 HA 0.04 0.03 0.57 -0.75 4.13 4.02 4paxA1 VAL 804 HB -0.00 0.04 -0.02 -0.04 2.12 2.10 4paxA1 VAL 804 HG13 0.02 0.01 -0.19 -0.04 0.97 0.76 4paxA1 VAL 804 HG23 0.20 0.00 -0.16 -0.04 0.95 0.95 4paxA1 ASP 805 H 0.01 0.12 0.16 -0.55 8.40 8.14 4paxA1 ASP 805 HA -0.02 0.08 0.59 -0.75 4.63 4.53 4paxA1 ASP 805 HB2 0.00 0.12 0.16 -0.04 2.71 2.94 4paxA1 ASP 805 HB3 0.00 -0.09 0.18 -0.04 2.70 2.76 4paxA1 LYS 806 H -0.03 0.20 0.21 -0.55 8.42 8.24 4paxA1 LYS 806 HA -0.03 0.08 0.28 -0.75 4.32 3.90 4paxA1 LYS 806 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.86 4paxA1 LYS 806 HB3 -0.02 0.07 0.06 -0.04 1.79 1.86 4paxA1 LYS 806 HG2 -0.04 -0.05 0.18 -0.04 1.46 1.51 4paxA1 LYS 806 HG3 -0.03 0.04 0.08 -0.04 1.46 1.51 4paxA1 LYS 806 HD2 -0.07 -0.02 0.02 -0.04 1.69 1.58 4paxA1 LYS 806 HD3 -0.08 0.01 0.08 -0.04 1.68 1.64 4paxA1 LYS 806 HE2 -0.04 0.08 -0.00 -0.04 2.99 2.99 4paxA1 LYS 806 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 4paxA1 ASP 807 H -0.01 -0.00 -0.33 -0.55 8.40 7.51 4paxA1 ASP 807 HA -0.01 0.28 0.82 -0.75 4.63 4.97 4paxA1 ASP 807 HB2 -0.01 -0.05 0.02 -0.04 2.71 2.63 4paxA1 ASP 807 HB3 -0.00 0.02 0.12 -0.04 2.70 2.80 4paxA1 SER 808 H -0.01 0.43 -0.20 -0.55 8.46 8.13 4paxA1 SER 808 HA -0.00 0.21 0.67 -0.75 4.49 4.61 4paxA1 SER 808 HB2 0.01 -0.05 0.18 -0.04 3.95 4.05 4paxA1 SER 808 HB3 0.00 0.03 0.11 -0.04 3.93 4.03 4paxA1 GLU 809 H -0.00 0.19 0.18 -0.55 8.60 8.42 4paxA1 GLU 809 HA -0.01 0.14 0.43 -0.75 4.29 4.09 4paxA1 GLU 809 HB2 -0.00 -0.03 0.13 -0.04 2.09 2.14 4paxA1 GLU 809 HB3 -0.01 0.06 0.04 -0.04 1.99 2.05 4paxA1 GLU 809 HG2 -0.00 -0.03 0.13 -0.04 2.34 2.40 4paxA1 GLU 809 HG3 -0.00 0.05 0.07 -0.04 2.34 2.41 4paxA1 GLU 810 H 0.00 0.06 -0.15 -0.55 8.60 7.96 4paxA1 GLU 810 HA -0.03 0.11 0.36 -0.75 4.29 3.98 4paxA1 GLU 810 HB2 0.03 -0.03 0.09 -0.04 2.09 2.15 4paxA1 GLU 810 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.95 4paxA1 GLU 810 HG2 0.08 0.03 -0.11 -0.04 2.34 2.30 4paxA1 GLU 810 HG3 0.10 0.03 0.00 -0.04 2.34 2.43 4paxA1 ALA 811 H -0.02 0.10 -0.34 -0.55 8.40 7.59 4paxA1 ALA 811 HA -0.08 0.03 0.36 -0.75 4.34 3.89 4paxA1 ALA 811 HB3 -0.03 0.04 -0.09 -0.04 1.41 1.29 4paxA1 LYS 812 H -0.02 0.46 -0.18 -0.55 8.42 8.12 4paxA1 LYS 812 HA -0.01 0.05 0.39 -0.75 4.32 3.99 4paxA1 LYS 812 HB2 -0.01 0.04 0.16 -0.04 1.87 2.02 4paxA1 LYS 812 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.69 4paxA1 LYS 812 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.39 4paxA1 LYS 812 HG3 -0.01 0.19 -0.21 -0.04 1.46 1.39 4paxA1 LYS 812 HD2 -0.01 -0.06 -0.05 -0.04 1.69 1.54 4paxA1 LYS 812 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 4paxA1 LYS 812 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 4paxA1 LYS 812 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 4paxA1 ILE 813 H -0.03 0.58 -0.15 -0.55 8.25 8.10 4paxA1 ILE 813 HA -0.02 0.04 0.40 -0.75 4.18 3.86 4paxA1 ILE 813 HB -0.06 0.09 0.11 -0.04 1.89 1.99 4paxA1 ILE 813 HG12 -0.03 -0.03 0.03 -0.04 1.49 1.42 4paxA1 ILE 813 HG13 -0.03 0.19 0.11 -0.04 1.21 1.44 4paxA1 ILE 813 HG23 -0.08 -0.00 -0.14 -0.04 0.93 0.66 4paxA1 ILE 813 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.77 4paxA1 ILE 814 H -0.07 0.39 -0.21 -0.55 8.25 7.81 4paxA1 ILE 814 HA 0.07 0.04 0.36 -0.75 4.18 3.90 4paxA1 ILE 814 HB -0.11 0.07 0.08 -0.04 1.89 1.90 4paxA1 ILE 814 HG12 -0.31 -0.01 -0.05 -0.04 1.49 1.08 4paxA1 ILE 814 HG13 -0.27 0.08 0.04 -0.04 1.21 1.02 4paxA1 ILE 814 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 4paxA1 ILE 814 HD13 -0.98 -0.03 -0.13 -0.04 0.88 -0.30 4paxA1 LYS 815 H 0.01 0.57 -0.22 -0.55 8.42 8.22 4paxA1 LYS 815 HA 0.05 -0.00 0.48 -0.75 4.32 4.10 4paxA1 LYS 815 HB2 0.01 0.15 0.17 -0.04 1.87 2.16 4paxA1 LYS 815 HB3 0.02 -0.05 0.03 -0.04 1.79 1.75 4paxA1 LYS 815 HG2 0.00 -0.08 0.04 -0.04 1.46 1.37 4paxA1 LYS 815 HG3 -0.00 0.07 0.02 -0.04 1.46 1.50 4paxA1 LYS 815 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 4paxA1 LYS 815 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 4paxA1 LYS 815 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 4paxA1 LYS 815 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 4paxA1 GLN 816 H 0.05 0.48 -0.20 -0.55 8.47 8.26 4paxA1 GLN 816 HA 0.06 -0.02 0.43 -0.75 4.36 4.07 4paxA1 GLN 816 HB2 0.03 0.14 0.19 -0.04 2.15 2.47 4paxA1 GLN 816 HB3 0.04 0.08 0.05 -0.04 2.02 2.15 4paxA1 GLN 816 HG2 0.01 -0.02 0.01 -0.04 2.40 2.37 4paxA1 GLN 816 HG3 0.04 0.01 0.04 -0.04 2.39 2.44 4paxA1 GLN 816 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 4paxA1 GLN 816 HE22 0.01 0.10 0.01 -0.04 7.69 7.77 4paxA1 TYR 817 H 0.21 0.43 -0.22 -0.55 8.29 8.16 4paxA1 TYR 817 HA 0.11 0.05 0.39 -0.75 4.56 4.36 4paxA1 TYR 817 HB2 0.00 0.05 0.05 -0.04 3.06 3.12 4paxA1 TYR 817 HB3 0.19 0.12 0.03 -0.04 2.98 3.28 4paxA1 TYR 817 HD2 -0.08 -0.03 -0.02 -0.04 7.15 6.98 4paxA1 TYR 817 HE2 -0.23 0.21 -0.01 -0.04 6.85 6.78 4paxA1 VAL 818 H 0.25 0.40 -0.28 -0.55 8.24 8.05 4paxA1 VAL 818 HA -0.00 -0.02 0.37 -0.75 4.13 3.72 4paxA1 VAL 818 HB 0.03 0.08 0.11 -0.04 2.12 2.30 4paxA1 VAL 818 HG13 -0.20 -0.03 -0.20 -0.04 0.97 0.50 4paxA1 VAL 818 HG23 0.14 0.11 -0.02 -0.04 0.95 1.14 4paxA1 LYS 819 H 0.07 0.62 -0.03 -0.55 8.42 8.53 4paxA1 LYS 819 HA 0.04 0.02 0.41 -0.75 4.32 4.03 4paxA1 LYS 819 HB2 0.03 -0.00 0.14 -0.04 1.87 2.00 4paxA1 LYS 819 HB3 0.05 0.02 0.20 -0.04 1.79 2.03 4paxA1 LYS 819 HG2 0.03 0.02 -0.19 -0.04 1.46 1.28 4paxA1 LYS 819 HG3 0.02 -0.03 0.03 -0.04 1.46 1.45 4paxA1 LYS 819 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.63 4paxA1 LYS 819 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 4paxA1 LYS 819 HE2 0.03 0.04 0.03 -0.04 2.99 3.05 4paxA1 LYS 819 HE3 0.02 0.00 -0.00 -0.04 2.99 2.98 4paxA1 ASN 820 H 0.10 0.55 0.01 -0.55 8.53 8.64 4paxA1 ASN 820 HA 0.06 -0.05 0.32 -0.75 4.76 4.34 4paxA1 ASN 820 HB2 0.12 0.24 0.05 -0.04 2.88 3.25 4paxA1 ASN 820 HB3 0.08 -0.16 -0.16 -0.04 2.79 2.50 4paxA1 ASN 820 HD21 0.03 -0.13 0.04 -0.04 7.03 6.93 4paxA1 ASN 820 HD22 0.04 0.29 0.06 -0.04 7.74 8.09 4paxA1 THR 821 H 0.16 0.37 -0.47 -0.55 8.28 7.79 4paxA1 THR 821 HA 0.11 0.15 0.90 -0.75 4.39 4.79 4paxA1 THR 821 HB 0.18 -0.26 0.40 -0.04 4.32 4.60 4paxA1 THR 821 HG23 0.36 0.07 0.04 -0.04 1.22 1.65 4paxA1 HIS 822 H 0.10 0.50 -0.33 -0.55 8.41 8.13 4paxA1 HIS 822 HA -0.12 -0.12 0.76 -0.75 4.63 4.40 4paxA1 HIS 822 HB2 -0.09 0.18 0.11 -0.04 3.26 3.43 4paxA1 HIS 822 HB3 -0.07 0.04 0.22 -0.04 3.20 3.34 4paxA1 HIS 822 HD2 -0.11 -0.09 0.00 -0.04 6.97 6.73 4paxA1 HIS 822 HE1 -0.57 0.16 -0.07 -0.04 7.75 7.22 4paxA1 ALA 823 H 0.00 0.04 0.05 -0.55 8.40 7.94 4paxA1 ALA 823 HA -0.01 0.08 0.29 -0.75 4.34 3.94 4paxA1 ALA 823 HB3 -0.23 -0.01 0.02 -0.04 1.41 1.14 4paxA1 ALA 824 H 0.00 0.14 0.14 -0.55 8.40 8.13 4paxA1 ALA 824 HA -0.08 0.18 0.38 -0.75 4.34 4.06 4paxA1 ALA 824 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 4paxA1 THR 825 H -0.05 0.05 -0.07 -0.55 8.28 7.66 4paxA1 THR 825 HA -0.03 0.19 0.58 -0.75 4.39 4.38 4paxA1 THR 825 HB -0.02 0.06 0.08 -0.04 4.32 4.40 4paxA1 THR 825 HG23 -0.03 0.00 0.00 -0.04 1.22 1.15 4paxA1 HIS 826 H -0.11 0.14 -0.51 -0.55 8.41 7.39 4paxA1 HIS 826 HA -0.07 0.18 0.62 -0.75 4.63 4.60 4paxA1 HIS 826 HB2 -0.05 0.03 -0.07 -0.04 3.26 3.13 4paxA1 HIS 826 HB3 -0.14 0.04 0.10 -0.04 3.20 3.16 4paxA1 HIS 826 HD2 0.05 0.15 -0.29 -0.04 6.97 6.84 4paxA1 HIS 826 HE1 0.25 -0.03 -0.12 -0.04 7.75 7.81 4paxA1 ASN 827 H -0.11 0.25 -0.61 -0.55 8.53 7.51 4paxA1 ASN 827 HA -0.42 0.23 0.78 -0.75 4.76 4.60 4paxA1 ASN 827 HB2 -0.17 0.18 0.15 -0.04 2.88 3.00 4paxA1 ASN 827 HB3 -0.17 -0.06 0.20 -0.04 2.79 2.72 4paxA1 ASN 827 HD21 -0.36 0.08 -0.08 -0.04 7.03 6.63 4paxA1 ASN 827 HD22 -0.21 -0.08 -0.07 -0.04 7.74 7.33 4paxA1 ALA 828 H -0.30 0.47 -0.50 -0.55 8.40 7.52 4paxA1 ALA 828 HA 0.01 0.12 0.63 -0.75 4.34 4.35 4paxA1 ALA 828 HB3 0.10 0.02 -0.00 -0.04 1.41 1.48 4paxA1 TYR 829 H -0.30 0.23 0.01 -0.55 8.29 7.68 4paxA1 TYR 829 HA -0.13 0.05 0.48 -0.75 4.56 4.21 4paxA1 TYR 829 HB2 -0.52 0.03 -0.19 -0.04 3.06 2.34 4paxA1 TYR 829 HB3 -0.75 0.07 -0.15 -0.04 2.98 2.11 4paxA1 TYR 829 HD2 -0.08 0.11 -0.40 -0.04 7.15 6.74 4paxA1 TYR 829 HE2 -0.19 -0.05 -0.14 -0.04 6.85 6.43 4paxA1 ASP 830 H 0.05 0.59 0.23 -0.55 8.40 8.73 4paxA1 ASP 830 HA 0.06 0.18 0.78 -0.75 4.63 4.90 4paxA1 ASP 830 HB2 0.01 -0.03 0.06 -0.04 2.71 2.71 4paxA1 ASP 830 HB3 0.01 -0.05 0.10 -0.04 2.70 2.72 4paxA1 LEU 831 H 0.02 0.25 0.12 -0.55 8.37 8.21 4paxA1 LEU 831 HA -0.25 0.22 0.85 -0.75 4.35 4.42 4paxA1 LEU 831 HB2 -0.17 0.00 -0.18 -0.04 1.64 1.26 4paxA1 LEU 831 HB3 -0.20 -0.02 -0.10 -0.04 1.64 1.28 4paxA1 LEU 831 HG -0.49 -0.05 -0.18 -0.04 1.64 0.87 4paxA1 LEU 831 HD13 -1.05 0.03 -0.16 -0.04 0.93 -0.29 4paxA1 LEU 831 HD23 -0.65 0.01 -0.20 -0.04 0.89 0.02 4paxA1 LYS 832 H -0.12 0.64 0.27 -0.55 8.42 8.65 4paxA1 LYS 832 HA -0.05 0.19 0.98 -0.75 4.32 4.70 4paxA1 LYS 832 HB2 -0.02 0.02 -0.00 -0.04 1.87 1.83 4paxA1 LYS 832 HB3 -0.02 0.02 0.10 -0.04 1.79 1.85 4paxA1 LYS 832 HG2 -0.02 -0.06 -0.43 -0.04 1.46 0.92 4paxA1 LYS 832 HG3 -0.02 0.04 -0.12 -0.04 1.46 1.32 4paxA1 LYS 832 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.56 4paxA1 LYS 832 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.57 4paxA1 LYS 832 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 4paxA1 LYS 832 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.93 4paxA1 VAL 833 H -0.04 0.19 0.06 -0.55 8.24 7.91 4paxA1 VAL 833 HA -0.04 0.11 0.66 -0.75 4.13 4.10 4paxA1 VAL 833 HB -0.02 0.00 0.14 -0.04 2.12 2.20 4paxA1 VAL 833 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.70 4paxA1 VAL 833 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.84 4paxA1 VAL 834 H -0.01 0.53 0.39 -0.55 8.24 8.59 4paxA1 VAL 834 HA -0.01 0.07 0.56 -0.75 4.13 3.99 4paxA1 VAL 834 HB 0.02 0.08 -0.03 -0.04 2.12 2.15 4paxA1 VAL 834 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 4paxA1 VAL 834 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 4paxA1 GLU 835 H -0.03 0.36 0.16 -0.55 8.60 8.55 4paxA1 GLU 835 HA -0.15 0.08 0.51 -0.75 4.29 3.97 4paxA1 GLU 835 HB2 -0.05 0.12 -0.40 -0.04 2.09 1.72 4paxA1 GLU 835 HB3 -0.07 -0.04 -0.08 -0.04 1.99 1.76 4paxA1 GLU 835 HG2 -0.20 -0.06 -0.08 -0.04 2.34 1.96 4paxA1 GLU 835 HG3 -1.00 0.02 -0.10 -0.04 2.34 1.22 4paxA1 ILE 836 H -0.31 0.24 0.17 -0.55 8.25 7.81 4paxA1 ILE 836 HA -0.05 0.25 1.10 -0.75 4.18 4.73 4paxA1 ILE 836 HB -0.08 -0.04 0.06 -0.04 1.89 1.79 4paxA1 ILE 836 HG12 -0.01 0.06 -0.14 -0.04 1.49 1.36 4paxA1 ILE 836 HG13 -0.07 -0.08 -0.30 -0.04 1.21 0.72 4paxA1 ILE 836 HG23 0.04 0.00 -0.18 -0.04 0.93 0.76 4paxA1 ILE 836 HD13 -0.05 0.01 -0.09 -0.04 0.88 0.70 4paxA1 PHE 837 H 0.22 0.76 0.37 -0.55 8.34 9.13 4paxA1 PHE 837 HA 0.08 0.18 1.16 -0.75 4.62 5.28 4paxA1 PHE 837 HB2 0.07 -0.01 0.07 -0.04 3.15 3.25 4paxA1 PHE 837 HB3 0.07 0.03 -0.09 -0.04 3.06 3.02 4paxA1 PHE 837 HD2 0.04 0.09 -0.28 -0.04 7.28 7.09 4paxA1 PHE 837 HE2 0.01 -0.07 -0.29 -0.04 7.38 6.99 4paxA1 PHE 837 HZ 0.01 0.05 -0.27 -0.04 7.32 7.07 4paxA1 ARG 838 H 0.18 0.63 0.29 -0.55 8.46 9.00 4paxA1 ARG 838 HA -0.07 0.26 0.83 -0.75 4.34 4.60 4paxA1 ARG 838 HB2 0.09 -0.09 0.01 -0.04 1.90 1.87 4paxA1 ARG 838 HB3 0.07 -0.07 0.12 -0.04 1.80 1.88 4paxA1 ARG 838 HG2 -0.01 -0.08 -0.05 -0.04 1.67 1.48 4paxA1 ARG 838 HG3 -0.05 0.07 -0.20 -0.04 1.67 1.45 4paxA1 ARG 838 HD2 -0.46 0.32 0.10 -0.04 3.22 3.14 4paxA1 ARG 838 HD3 -0.19 -0.13 -0.03 -0.04 3.22 2.83 4paxA1 ILE 839 H -0.05 0.60 0.21 -0.55 8.25 8.47 4paxA1 ILE 839 HA 0.04 0.33 1.05 -0.75 4.18 4.84 4paxA1 ILE 839 HB 0.03 0.01 -0.16 -0.04 1.89 1.73 4paxA1 ILE 839 HG12 0.00 0.07 -0.40 -0.04 1.49 1.13 4paxA1 ILE 839 HG13 -0.01 0.05 -0.42 -0.04 1.21 0.79 4paxA1 ILE 839 HG23 0.09 -0.02 -0.28 -0.04 0.93 0.68 4paxA1 ILE 839 HD13 0.08 -0.02 -0.30 -0.04 0.88 0.60 4paxA1 GLU 840 H 0.00 0.46 0.11 -0.55 8.60 8.63 4paxA1 GLU 840 HA -0.04 0.19 0.81 -0.75 4.29 4.50 4paxA1 GLU 840 HB2 -0.02 -0.00 -0.19 -0.04 2.09 1.84 4paxA1 GLU 840 HB3 -0.01 -0.09 0.16 -0.04 1.99 2.01 4paxA1 GLU 840 HG2 -0.02 -0.04 -0.01 -0.04 2.34 2.22 4paxA1 GLU 840 HG3 -0.01 -0.06 -0.03 -0.04 2.34 2.20 4paxA1 ARG 841 H -0.02 0.16 0.07 -0.55 8.46 8.11 4paxA1 ARG 841 HA -0.02 0.13 0.66 -0.75 4.34 4.34 4paxA1 ARG 841 HB2 -0.02 -0.14 0.11 -0.04 1.90 1.81 4paxA1 ARG 841 HB3 -0.01 0.24 0.06 -0.04 1.80 2.04 4paxA1 ARG 841 HG2 -0.01 0.02 0.04 -0.04 1.67 1.67 4paxA1 ARG 841 HG3 -0.01 -0.15 0.02 -0.04 1.67 1.49 4paxA1 ARG 841 HD2 -0.01 0.66 0.10 -0.04 3.22 3.93 4paxA1 ARG 841 HD3 -0.01 -0.14 0.01 -0.04 3.22 3.04 4paxA1 GLU 842 H -0.02 0.66 0.42 -0.55 8.60 9.11 4paxA1 GLU 842 HA -0.01 -0.10 0.48 -0.75 4.29 3.90 4paxA1 GLU 842 HB2 -0.02 0.06 0.24 -0.04 2.09 2.33 4paxA1 GLU 842 HB3 -0.01 0.12 0.27 -0.04 1.99 2.33 4paxA1 GLU 842 HG2 -0.00 -0.01 -0.20 -0.04 2.34 2.09 4paxA1 GLU 842 HG3 -0.00 -0.09 0.07 -0.04 2.34 2.27 4paxA1 GLY 843 H 0.00 0.08 0.24 -0.55 8.43 8.21 4paxA1 GLY 843 HA2 0.01 -0.06 0.40 -0.51 4.01 3.85 4paxA1 GLY 843 HA3 0.01 0.14 0.38 -0.51 4.01 4.03 4paxA1 GLU 844 H 0.00 0.50 -0.37 -0.55 8.60 8.19 4paxA1 GLU 844 HA 0.03 0.14 0.54 -0.75 4.29 4.25 4paxA1 GLU 844 HB2 -0.01 0.12 -0.01 -0.04 2.09 2.15 4paxA1 GLU 844 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.00 4paxA1 GLU 844 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.25 4paxA1 GLU 844 HG3 0.01 0.09 0.11 -0.04 2.34 2.50 4paxA1 SER 845 H 0.02 0.15 0.01 -0.55 8.46 8.08 4paxA1 SER 845 HA 0.07 0.13 0.42 -0.75 4.49 4.36 4paxA1 SER 845 HB2 0.03 -0.04 0.01 -0.04 3.95 3.90 4paxA1 SER 845 HB3 0.04 0.04 0.03 -0.04 3.93 4.00 4paxA1 GLN 846 H 0.04 0.06 -0.51 -0.55 8.47 7.51 4paxA1 GLN 846 HA 0.04 0.08 0.48 -0.75 4.36 4.20 4paxA1 GLN 846 HB2 0.02 -0.09 0.06 -0.04 2.15 2.10 4paxA1 GLN 846 HB3 0.03 0.20 0.10 -0.04 2.02 2.30 4paxA1 GLN 846 HG2 0.01 -0.00 0.01 -0.04 2.40 2.38 4paxA1 GLN 846 HG3 0.02 0.04 -0.07 -0.04 2.39 2.33 4paxA1 GLN 846 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 4paxA1 GLN 846 HE22 0.00 0.01 0.00 -0.04 7.69 7.67 4paxA1 ARG 847 H 0.07 0.34 -0.02 -0.55 8.46 8.30 4paxA1 ARG 847 HA 0.06 0.05 0.48 -0.75 4.34 4.18 4paxA1 ARG 847 HB2 0.08 -0.06 0.15 -0.04 1.90 2.03 4paxA1 ARG 847 HB3 0.05 0.00 0.15 -0.04 1.80 1.96 4paxA1 ARG 847 HG2 0.06 0.01 0.18 -0.04 1.67 1.89 4paxA1 ARG 847 HG3 0.12 0.13 -0.08 -0.04 1.67 1.80 4paxA1 ARG 847 HD2 0.07 -0.11 -0.05 -0.04 3.22 3.08 4paxA1 ARG 847 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.21 4paxA1 TYR 848 H 0.20 0.20 -0.51 -0.55 8.29 7.63 4paxA1 TYR 848 HA 0.22 0.28 0.75 -0.75 4.56 5.05 4paxA1 TYR 848 HB2 0.03 0.12 0.01 -0.04 3.06 3.18 4paxA1 TYR 848 HB3 0.03 -0.00 0.05 -0.04 2.98 3.02 4paxA1 TYR 848 HD2 -0.00 0.18 -0.19 -0.04 7.15 7.10 4paxA1 TYR 848 HE2 -0.05 -0.01 -0.22 -0.04 6.85 6.53 4paxA1 LYS 849 H 0.07 0.28 -0.31 -0.55 8.42 7.91 4paxA1 LYS 849 HA -0.02 -0.01 0.29 -0.75 4.32 3.82 4paxA1 LYS 849 HB2 -0.02 0.17 0.16 -0.04 1.87 2.14 4paxA1 LYS 849 HB3 -0.04 -0.09 -0.01 -0.04 1.79 1.61 4paxA1 LYS 849 HG2 0.05 0.30 0.22 -0.04 1.46 1.99 4paxA1 LYS 849 HG3 0.01 -0.09 0.07 -0.04 1.46 1.41 4paxA1 LYS 849 HD2 0.01 -0.06 0.01 -0.04 1.69 1.60 4paxA1 LYS 849 HD3 0.01 -0.03 0.06 -0.04 1.68 1.68 4paxA1 LYS 849 HE2 0.04 -0.07 -0.10 -0.04 2.99 2.81 4paxA1 LYS 849 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.89 4paxA1 PRO 850 HA -0.23 0.02 0.43 -0.51 4.44 4.15 4paxA1 PRO 850 HB2 -0.67 0.07 -0.05 -0.04 2.28 1.59 4paxA1 PRO 850 HB3 -0.35 -0.03 0.07 -0.04 2.02 1.67 4paxA1 PRO 850 HG2 -0.14 0.05 0.02 -0.04 2.03 1.93 4paxA1 PRO 850 HG3 -0.14 -0.02 0.03 -0.04 2.03 1.86 4paxA1 PRO 850 HD2 -0.07 0.29 -0.33 -0.04 3.68 3.54 4paxA1 PRO 850 HD3 -0.06 0.14 0.03 -0.04 3.65 3.72 4paxA1 PHE 851 H -0.38 0.59 -0.38 -0.55 8.34 7.61 4paxA1 PHE 851 HA -0.23 0.06 0.67 -0.75 4.62 4.36 4paxA1 PHE 851 HB2 -1.00 0.24 0.08 -0.04 3.15 2.44 4paxA1 PHE 851 HB3 -0.38 -0.08 0.13 -0.04 3.06 2.68 4paxA1 PHE 851 HD2 -0.17 0.10 0.02 -0.04 7.28 7.19 4paxA1 PHE 851 HE2 -0.03 -0.01 -0.07 -0.04 7.38 7.24 4paxA1 PHE 851 HZ -0.01 -0.05 -0.07 -0.04 7.32 7.16 4paxA1 LYS 852 H -0.25 0.52 -0.17 -0.55 8.42 7.96 4paxA1 LYS 852 HA -0.06 0.07 0.49 -0.75 4.32 4.07 4paxA1 LYS 852 HB2 -0.07 0.03 0.04 -0.04 1.87 1.84 4paxA1 LYS 852 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.78 4paxA1 LYS 852 HG2 -0.16 0.01 -0.04 -0.04 1.46 1.23 4paxA1 LYS 852 HG3 -0.05 0.08 0.10 -0.04 1.46 1.55 4paxA1 LYS 852 HD2 0.14 -0.03 -0.04 -0.04 1.69 1.73 4paxA1 LYS 852 HD3 0.05 -0.05 0.00 -0.04 1.68 1.64 4paxA1 LYS 852 HE2 0.10 0.02 0.01 -0.04 2.99 3.08 4paxA1 LYS 852 HE3 0.42 0.02 -0.08 -0.04 2.99 3.31 4paxA1 GLN 853 H -0.15 0.18 -0.47 -0.55 8.47 7.49 4paxA1 GLN 853 HA -0.05 0.04 0.42 -0.75 4.36 4.01 4paxA1 GLN 853 HB2 -0.15 0.15 0.05 -0.04 2.15 2.16 4paxA1 GLN 853 HB3 -0.07 -0.08 0.05 -0.04 2.02 1.87 4paxA1 GLN 853 HG2 -0.13 0.06 0.03 -0.04 2.40 2.32 4paxA1 GLN 853 HG3 -0.11 -0.04 0.04 -0.04 2.39 2.24 4paxA1 GLN 853 HE21 -0.04 -0.04 -0.06 -0.04 6.97 6.79 4paxA1 GLN 853 HE22 -0.07 0.04 -0.06 -0.04 7.69 7.56 4paxA1 LEU 854 H -0.07 0.31 -0.42 -0.55 8.37 7.64 4paxA1 LEU 854 HA -0.02 0.03 0.64 -0.75 4.35 4.24 4paxA1 LEU 854 HB2 -0.04 0.21 0.07 -0.04 1.64 1.84 4paxA1 LEU 854 HB3 -0.19 0.06 -0.08 -0.04 1.64 1.38 4paxA1 LEU 854 HG -0.09 -0.02 -0.03 -0.04 1.64 1.46 4paxA1 LEU 854 HD13 -0.13 -0.00 -0.15 -0.04 0.93 0.61 4paxA1 LEU 854 HD23 -0.50 -0.02 -0.00 -0.04 0.89 0.33 4paxA1 HIS 855 H -0.06 0.04 0.13 -0.55 8.41 7.98 4paxA1 HIS 855 HA -0.02 0.19 0.68 -0.75 4.63 4.73 4paxA1 HIS 855 HB2 -0.00 -0.07 0.10 -0.04 3.26 3.26 4paxA1 HIS 855 HB3 -0.01 0.06 0.04 -0.04 3.20 3.25 4paxA1 HIS 855 HD2 0.03 0.01 -0.16 -0.04 6.97 6.80 4paxA1 HIS 855 HE1 0.11 0.03 0.00 -0.04 7.75 7.84 4paxA1 ASN 856 H 0.07 0.13 0.13 -0.55 8.53 8.31 4paxA1 ASN 856 HA -0.01 0.03 0.34 -0.75 4.76 4.37 4paxA1 ASN 856 HB2 0.04 -0.04 -0.13 -0.04 2.88 2.70 4paxA1 ASN 856 HB3 -0.17 0.12 0.17 -0.04 2.79 2.87 4paxA1 ASN 856 HD21 0.04 -0.09 -0.03 -0.04 7.03 6.92 4paxA1 ASN 856 HD22 0.00 0.52 0.02 -0.04 7.74 8.24 4paxA1 ARG 857 H -0.03 0.12 0.00 -0.55 8.46 8.00 4paxA1 ARG 857 HA -0.07 0.23 0.90 -0.75 4.34 4.65 4paxA1 ARG 857 HB2 -0.00 -0.01 0.13 -0.04 1.90 1.98 4paxA1 ARG 857 HB3 0.01 -0.01 -0.07 -0.04 1.80 1.69 4paxA1 ARG 857 HG2 0.09 -0.02 -0.13 -0.04 1.67 1.57 4paxA1 ARG 857 HG3 -0.02 -0.05 -0.30 -0.04 1.67 1.26 4paxA1 ARG 857 HD2 0.01 0.17 0.03 -0.04 3.22 3.39 4paxA1 ARG 857 HD3 0.01 0.17 -0.01 -0.04 3.22 3.34 4paxA1 GLN 858 H -0.15 0.55 0.28 -0.55 8.47 8.61 4paxA1 GLN 858 HA -0.12 0.21 1.02 -0.75 4.36 4.72 4paxA1 GLN 858 HB2 -0.27 -0.01 -0.02 -0.04 2.15 1.81 4paxA1 GLN 858 HB3 -0.18 0.04 0.01 -0.04 2.02 1.85 4paxA1 GLN 858 HG2 -0.10 -0.01 -0.14 -0.04 2.40 2.11 4paxA1 GLN 858 HG3 -0.12 -0.04 -0.49 -0.04 2.39 1.69 4paxA1 GLN 858 HE21 -0.03 -0.02 -0.09 -0.04 6.97 6.79 4paxA1 GLN 858 HE22 -0.08 0.05 -0.11 -0.04 7.69 7.51 4paxA1 LEU 859 H -0.15 0.62 0.22 -0.55 8.37 8.51 4paxA1 LEU 859 HA -0.15 0.19 0.76 -0.75 4.35 4.40 4paxA1 LEU 859 HB2 -0.10 0.00 -0.07 -0.04 1.64 1.44 4paxA1 LEU 859 HB3 -0.13 -0.05 0.19 -0.04 1.64 1.61 4paxA1 LEU 859 HG -0.12 0.04 -0.21 -0.04 1.64 1.31 4paxA1 LEU 859 HD13 0.02 0.00 -0.22 -0.04 0.93 0.69 4paxA1 LEU 859 HD23 -0.05 -0.03 -0.11 -0.04 0.89 0.67 4paxA1 LEU 860 H -0.22 0.52 0.20 -0.55 8.37 8.32 4paxA1 LEU 860 HA -0.14 0.21 0.97 -0.75 4.35 4.63 4paxA1 LEU 860 HB2 -0.22 0.01 -0.02 -0.04 1.64 1.37 4paxA1 LEU 860 HB3 0.13 0.00 0.12 -0.04 1.64 1.85 4paxA1 LEU 860 HG -0.31 -0.04 -0.34 -0.04 1.64 0.91 4paxA1 LEU 860 HD13 -0.52 -0.01 -0.16 -0.04 0.93 0.21 4paxA1 LEU 860 HD23 -0.21 0.02 -0.23 -0.04 0.89 0.43 4paxA1 TRP 861 H 0.33 0.58 0.34 -0.55 7.97 8.67 4paxA1 TRP 861 HA 0.13 0.35 0.96 -0.75 4.62 5.32 4paxA1 TRP 861 HB2 0.07 -0.10 -0.05 -0.04 3.23 3.11 4paxA1 TRP 861 HB3 0.04 -0.04 -0.09 -0.04 3.23 3.09 4paxA1 TRP 861 HD1 -0.04 -0.09 -0.60 -0.04 7.22 6.46 4paxA1 TRP 861 HE1 -0.73 0.13 -0.21 -0.04 10.20 9.35 4paxA1 TRP 861 HE3 -0.01 0.19 -0.15 -0.04 7.59 7.58 4paxA1 TRP 861 HZ2 -0.76 0.04 -0.39 -0.04 7.44 6.28 4paxA1 TRP 861 HZ3 -0.06 -0.03 -0.24 -0.04 7.13 6.76 4paxA1 TRP 861 HH2 -0.18 0.01 -0.15 -0.04 7.19 6.83 4paxA1 HIS 862 H 0.49 0.48 0.19 -0.55 8.41 9.03 4paxA1 HIS 862 HA 0.09 0.12 0.84 -0.75 4.63 4.93 4paxA1 HIS 862 HB2 0.01 0.07 -0.18 -0.04 3.26 3.13 4paxA1 HIS 862 HB3 0.15 -0.11 0.03 -0.04 3.20 3.22 4paxA1 HIS 862 HD2 -0.04 -0.13 -0.38 -0.04 6.97 6.37 4paxA1 HIS 862 HE1 -0.21 -0.07 0.05 -0.04 7.75 7.48 4paxA1 GLY 863 H -0.20 0.17 0.14 -0.55 8.43 8.00 4paxA1 GLY 863 HA2 0.17 0.14 0.90 -0.51 4.01 4.71 4paxA1 GLY 863 HA3 0.06 0.09 0.14 -0.51 4.01 3.79 4paxA1 SER 864 H 0.23 0.40 0.17 -0.55 8.46 8.72 4paxA1 SER 864 HA 0.10 0.21 0.54 -0.75 4.49 4.58 4paxA1 SER 864 HB2 0.02 0.02 -0.49 -0.04 3.95 3.46 4paxA1 SER 864 HB3 -0.15 -0.02 -0.18 -0.04 3.93 3.53 4paxA1 ARG 865 H 0.15 0.10 0.16 -0.55 8.46 8.32 4paxA1 ARG 865 HA 0.15 0.35 0.61 -0.75 4.34 4.69 4paxA1 ARG 865 HB2 0.12 -0.06 0.11 -0.04 1.90 2.03 4paxA1 ARG 865 HB3 0.09 -0.16 0.06 -0.04 1.80 1.74 4paxA1 ARG 865 HG2 0.11 0.15 0.04 -0.04 1.67 1.93 4paxA1 ARG 865 HG3 0.28 0.09 0.02 -0.04 1.67 2.02 4paxA1 ARG 865 HD2 0.15 -0.06 0.02 -0.04 3.22 3.29 4paxA1 ARG 865 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.18 4paxA1 THR 866 H 0.11 0.28 0.25 -0.55 8.28 8.37 4paxA1 THR 866 HA 0.34 0.05 0.34 -0.75 4.39 4.37 4paxA1 THR 866 HB 0.03 0.04 0.05 -0.04 4.32 4.40 4paxA1 THR 866 HG23 -0.00 0.02 0.10 -0.04 1.22 1.30 4paxA1 THR 867 H 0.09 0.08 -0.32 -0.55 8.28 7.59 4paxA1 THR 867 HA 0.04 0.18 0.29 -0.75 4.39 4.15 4paxA1 THR 867 HB 0.05 0.02 0.06 -0.04 4.32 4.40 4paxA1 THR 867 HG23 0.02 0.03 -0.15 -0.04 1.22 1.08 4paxA1 ASN 868 H 0.10 0.56 -0.53 -0.55 8.53 8.12 4paxA1 ASN 868 HA -0.02 0.15 0.70 -0.75 4.76 4.84 4paxA1 ASN 868 HB2 -0.14 0.16 0.02 -0.04 2.88 2.88 4paxA1 ASN 868 HB3 -0.13 -0.03 0.06 -0.04 2.79 2.65 4paxA1 ASN 868 HD21 0.08 0.03 0.04 -0.04 7.03 7.14 4paxA1 ASN 868 HD22 0.02 -0.00 0.06 -0.04 7.74 7.77 4paxA1 PHE 869 H 0.21 0.49 -0.12 -0.55 8.34 8.36 4paxA1 PHE 869 HA -0.02 0.00 0.36 -0.75 4.62 4.21 4paxA1 PHE 869 HB2 -0.05 0.22 0.13 -0.04 3.15 3.41 4paxA1 PHE 869 HB3 -0.05 -0.02 -0.04 -0.04 3.06 2.90 4paxA1 PHE 869 HD2 0.02 0.03 -0.07 -0.04 7.28 7.22 4paxA1 PHE 869 HE2 0.08 0.10 -0.24 -0.04 7.38 7.28 4paxA1 PHE 869 HZ 0.12 0.01 -0.26 -0.04 7.32 7.15 4paxA1 ALA 870 H -0.08 0.27 -0.20 -0.55 8.40 7.83 4paxA1 ALA 870 HA -0.19 0.07 0.42 -0.75 4.34 3.90 4paxA1 ALA 870 HB3 -0.43 0.04 0.00 -0.04 1.41 0.98 4paxA1 GLY 871 H -0.06 0.13 -0.32 -0.55 8.43 7.64 4paxA1 GLY 871 HA2 -0.02 0.05 0.34 -0.51 4.01 3.87 4paxA1 GLY 871 HA3 -0.04 0.07 0.31 -0.51 4.01 3.85 4paxA1 ILE 872 H -0.12 0.49 0.00 -0.55 8.25 8.07 4paxA1 ILE 872 HA -0.10 0.20 0.17 -0.75 4.18 3.69 4paxA1 ILE 872 HB -0.27 -0.03 -0.01 -0.04 1.89 1.54 4paxA1 ILE 872 HG12 -0.21 0.01 -0.11 -0.04 1.49 1.13 4paxA1 ILE 872 HG13 -0.25 0.19 -0.07 -0.04 1.21 1.04 4paxA1 ILE 872 HG23 -0.13 -0.02 -0.28 -0.04 0.93 0.46 4paxA1 ILE 872 HD13 -0.67 -0.03 -0.21 -0.04 0.88 -0.07 4paxA1 LEU 873 H 0.00 0.54 -0.24 -0.55 8.37 8.12 4paxA1 LEU 873 HA 0.01 -0.04 0.32 -0.75 4.35 3.88 4paxA1 LEU 873 HB2 0.01 0.11 0.11 -0.04 1.64 1.82 4paxA1 LEU 873 HB3 0.00 -0.03 -0.04 -0.04 1.64 1.54 4paxA1 LEU 873 HG 0.16 0.15 0.02 -0.04 1.64 1.93 4paxA1 LEU 873 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.77 4paxA1 LEU 873 HD23 0.10 -0.04 -0.16 -0.04 0.89 0.75 4paxA1 SER 874 H -0.01 0.42 -0.17 -0.55 8.46 8.16 4paxA1 SER 874 HA -0.01 0.28 0.59 -0.75 4.49 4.60 4paxA1 SER 874 HB2 0.01 0.00 0.09 -0.04 3.95 4.01 4paxA1 SER 874 HB3 0.02 -0.03 0.13 -0.04 3.93 4.01 4paxA1 GLN 875 H -0.02 0.55 -0.01 -0.55 8.47 8.45 4paxA1 GLN 875 HA -0.01 0.11 0.83 -0.75 4.36 4.54 4paxA1 GLN 875 HB2 -0.02 0.16 -0.04 -0.04 2.15 2.20 4paxA1 GLN 875 HB3 -0.01 -0.10 0.07 -0.04 2.02 1.94 4paxA1 GLN 875 HG2 -0.00 0.02 0.04 -0.04 2.40 2.42 4paxA1 GLN 875 HG3 -0.00 -0.08 -0.01 -0.04 2.39 2.26 4paxA1 GLN 875 HE21 0.01 -0.04 -0.09 -0.04 6.97 6.81 4paxA1 GLN 875 HE22 0.01 -0.02 -0.21 -0.04 7.69 7.42 4paxA1 GLY 876 H -0.03 0.27 -0.22 -0.55 8.43 7.91 4paxA1 GLY 876 HA2 -0.03 0.00 0.34 -0.51 4.01 3.80 4paxA1 GLY 876 HA3 -0.03 0.05 0.48 -0.51 4.01 4.00 4paxA1 LEU 877 H -0.07 -0.00 0.10 -0.55 8.37 7.85 4paxA1 LEU 877 HA -0.14 0.03 0.48 -0.75 4.35 3.98 4paxA1 LEU 877 HB2 -0.09 -0.02 0.04 -0.04 1.64 1.53 4paxA1 LEU 877 HB3 -0.19 0.03 -0.05 -0.04 1.64 1.39 4paxA1 LEU 877 HG -0.21 -0.05 -0.05 -0.04 1.64 1.29 4paxA1 LEU 877 HD13 -0.28 -0.01 -0.12 -0.04 0.93 0.48 4paxA1 LEU 877 HD23 -0.64 0.01 -0.05 -0.04 0.89 0.16 4paxA1 ARG 878 H -0.08 0.17 0.11 -0.55 8.46 8.11 4paxA1 ARG 878 HA -0.04 0.06 0.49 -0.75 4.34 4.09 4paxA1 ARG 878 HB2 -0.03 0.04 0.02 -0.04 1.90 1.88 4paxA1 ARG 878 HB3 -0.03 0.14 -0.11 -0.04 1.80 1.77 4paxA1 ARG 878 HG2 -0.04 -0.09 -0.15 -0.04 1.67 1.35 4paxA1 ARG 878 HG3 -0.03 -0.02 -0.16 -0.04 1.67 1.42 4paxA1 ARG 878 HD2 -0.01 -0.08 -0.10 -0.04 3.22 2.99 4paxA1 ARG 878 HD3 -0.02 0.24 -0.27 -0.04 3.22 3.12 4paxA1 ILE 879 H -0.04 0.07 0.02 -0.55 8.25 7.76 4paxA1 ILE 879 HA -0.08 0.19 0.54 -0.75 4.18 4.07 4paxA1 ILE 879 HB -0.07 0.12 -0.13 -0.04 1.89 1.77 4paxA1 ILE 879 HG12 -0.05 0.22 -0.37 -0.04 1.49 1.25 4paxA1 ILE 879 HG13 -0.01 0.05 -0.05 -0.04 1.21 1.15 4paxA1 ILE 879 HG23 -0.04 -0.02 -0.21 -0.04 0.93 0.62 4paxA1 ILE 879 HD13 -0.02 -0.06 0.01 -0.04 0.88 0.77 4paxA1 ALA 880 H -0.20 0.08 0.04 -0.55 8.40 7.77 4paxA1 ALA 880 HA -0.10 0.07 0.39 -0.75 4.34 3.94 4paxA1 ALA 880 HB3 -0.25 -0.01 0.03 -0.04 1.41 1.14 4paxA1 PRO 881 HA -0.09 0.15 0.39 -0.51 4.44 4.39 4paxA1 PRO 881 HB2 -0.12 -0.11 0.07 -0.04 2.28 2.08 4paxA1 PRO 881 HB3 -0.07 0.07 0.12 -0.04 2.02 2.10 4paxA1 PRO 881 HG2 -0.74 -0.11 0.01 -0.04 2.03 1.15 4paxA1 PRO 881 HG3 -0.19 0.06 0.03 -0.04 2.03 1.89 4paxA1 PRO 881 HD2 -0.35 0.06 0.17 -0.04 3.68 3.52 4paxA1 PRO 881 HD3 -0.10 0.19 0.15 -0.04 3.65 3.85 4paxA1 PRO 882 HA -0.04 0.14 0.38 -0.51 4.44 4.40 4paxA1 PRO 882 HB2 -0.02 -0.03 0.03 -0.04 2.28 2.22 4paxA1 PRO 882 HB3 -0.02 0.03 0.08 -0.04 2.02 2.08 4paxA1 PRO 882 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 4paxA1 PRO 882 HG3 -0.02 0.09 0.09 -0.04 2.03 2.14 4paxA1 PRO 882 HD2 -0.04 0.04 0.19 -0.04 3.68 3.83 4paxA1 PRO 882 HD3 -0.04 0.16 0.21 -0.04 3.65 3.94 4paxA1 GLU 883 H -0.08 0.01 -0.33 -0.55 8.60 7.65 4paxA1 GLU 883 HA -0.01 0.08 0.36 -0.75 4.29 3.97 4paxA1 GLU 883 HB2 -0.01 -0.02 0.00 -0.04 2.09 2.03 4paxA1 GLU 883 HB3 0.08 -0.03 -0.08 -0.04 1.99 1.91 4paxA1 GLU 883 HG2 0.06 0.02 -0.03 -0.04 2.34 2.35 4paxA1 GLU 883 HG3 0.02 0.01 -0.05 -0.04 2.34 2.28 4paxA1 ALA 884 H -0.29 0.21 -0.34 -0.55 8.40 7.43 4paxA1 ALA 884 HA 0.03 0.03 0.32 -0.75 4.34 3.97 4paxA1 ALA 884 HB3 -0.30 0.02 -0.04 -0.04 1.41 1.06 4paxA1 PRO 885 HA 0.02 0.12 0.59 -0.51 4.44 4.66 4paxA1 PRO 885 HB2 -0.03 -0.16 0.01 -0.04 2.28 2.06 4paxA1 PRO 885 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 4paxA1 PRO 885 HG2 -0.02 -0.11 0.06 -0.04 2.03 1.92 4paxA1 PRO 885 HG3 -0.03 0.09 -0.06 -0.04 2.03 1.99 4paxA1 PRO 885 HD2 0.15 0.05 0.19 -0.04 3.68 4.03 4paxA1 PRO 885 HD3 0.08 0.26 0.11 -0.04 3.65 4.06 4paxA1 VAL 886 H 0.02 0.18 0.16 -0.55 8.24 8.06 4paxA1 VAL 886 HA 0.15 0.13 0.35 -0.75 4.13 4.01 4paxA1 VAL 886 HB 0.02 -0.05 0.06 -0.04 2.12 2.11 4paxA1 VAL 886 HG13 0.14 0.01 -0.10 -0.04 0.97 0.97 4paxA1 VAL 886 HG23 0.04 0.02 0.07 -0.04 0.95 1.04 4paxA1 THR 887 H -0.09 0.04 -0.23 -0.55 8.28 7.45 4paxA1 THR 887 HA -0.81 0.11 0.29 -0.75 4.39 3.22 4paxA1 THR 887 HB -0.15 0.00 -0.05 -0.04 4.32 4.08 4paxA1 THR 887 HG23 -0.21 0.00 -0.05 -0.04 1.22 0.91 4paxA1 GLY 888 H -0.09 0.29 -0.56 -0.55 8.43 7.53 4paxA1 GLY 888 HA2 -0.26 -0.02 0.29 -0.51 4.01 3.50 4paxA1 GLY 888 HA3 -0.45 0.04 0.23 -0.51 4.01 3.32 4paxA1 TYR 889 H 0.05 0.40 -0.69 -0.55 8.29 7.49 4paxA1 TYR 889 HA 0.00 0.12 0.90 -0.75 4.56 4.83 4paxA1 TYR 889 HB2 0.17 -0.02 -0.18 -0.04 3.06 2.98 4paxA1 TYR 889 HB3 0.15 -0.04 -0.05 -0.04 2.98 3.00 4paxA1 TYR 889 HD2 -0.02 0.05 -0.13 -0.04 7.15 7.01 4paxA1 TYR 889 HE2 -0.01 0.04 -0.12 -0.04 6.85 6.72 4paxA1 MET 890 H 0.10 0.15 0.09 -0.55 8.47 8.27 4paxA1 MET 890 HA 0.01 0.08 0.25 -0.75 4.52 4.11 4paxA1 MET 890 HB2 -0.02 0.04 0.10 -0.04 2.15 2.24 4paxA1 MET 890 HB3 0.05 -0.01 0.06 -0.04 2.03 2.09 4paxA1 MET 890 HG2 -1.00 -0.03 -0.15 -0.04 2.63 1.41 4paxA1 MET 890 HG3 -0.27 -0.02 0.05 -0.04 2.56 2.29 4paxA1 MET 890 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 4paxA1 PHE 891 H 0.54 0.13 -0.15 -0.55 8.34 8.30 4paxA1 PHE 891 HA 0.17 0.38 1.00 -0.75 4.62 5.41 4paxA1 PHE 891 HB2 0.12 -0.02 -0.01 -0.04 3.15 3.20 4paxA1 PHE 891 HB3 0.17 0.02 0.15 -0.04 3.06 3.35 4paxA1 PHE 891 HD2 0.16 0.05 -0.04 -0.04 7.28 7.40 4paxA1 PHE 891 HE2 0.03 0.12 -0.12 -0.04 7.38 7.36 4paxA1 PHE 891 HZ 0.01 -0.02 -0.27 -0.04 7.32 6.99 4paxA1 GLY 892 H 0.40 0.31 -0.44 -0.55 8.43 8.15 4paxA1 GLY 892 HA2 0.29 0.11 0.26 -0.51 4.01 4.16 4paxA1 GLY 892 HA3 0.31 0.28 0.54 -0.51 4.01 4.63 4paxA1 LYS 893 H 0.15 0.22 0.07 -0.55 8.42 8.31 4paxA1 LYS 893 HA -0.26 0.08 0.60 -0.75 4.32 3.99 4paxA1 LYS 893 HB2 0.00 0.02 0.18 -0.04 1.87 2.03 4paxA1 LYS 893 HB3 -0.13 0.03 0.08 -0.04 1.79 1.72 4paxA1 LYS 893 HG2 -0.47 -0.02 -0.14 -0.04 1.46 0.78 4paxA1 LYS 893 HG3 0.01 -0.08 -0.08 -0.04 1.46 1.27 4paxA1 LYS 893 HD2 -0.13 0.14 -0.16 -0.04 1.69 1.50 4paxA1 LYS 893 HD3 -0.04 -0.03 -0.29 -0.04 1.68 1.28 4paxA1 LYS 893 HE2 0.02 -0.11 -0.17 -0.04 2.99 2.69 4paxA1 LYS 893 HE3 -0.01 -0.07 -0.04 -0.04 2.99 2.83 4paxA1 GLY 894 H 0.03 0.26 0.05 -0.55 8.43 8.23 4paxA1 GLY 894 HA2 -0.16 0.15 0.78 -0.51 4.01 4.27 4paxA1 GLY 894 HA3 -0.62 0.03 0.19 -0.51 4.01 3.10 4paxA1 ILE 895 H -0.29 0.55 0.24 -0.55 8.25 8.20 4paxA1 ILE 895 HA -0.02 0.18 0.87 -0.75 4.18 4.46 4paxA1 ILE 895 HB 0.06 -0.07 0.00 -0.04 1.89 1.84 4paxA1 ILE 895 HG12 -0.07 0.12 -0.51 -0.04 1.49 0.98 4paxA1 ILE 895 HG13 -0.08 -0.03 -0.38 -0.04 1.21 0.68 4paxA1 ILE 895 HG23 -0.29 0.02 -0.18 -0.04 0.93 0.45 4paxA1 ILE 895 HD13 -0.02 -0.01 -0.31 -0.04 0.88 0.49 4paxA1 TYR 896 H 0.17 0.16 0.13 -0.55 8.29 8.20 4paxA1 TYR 896 HA -0.01 0.39 0.97 -0.75 4.56 5.15 4paxA1 TYR 896 HB2 -0.14 -0.00 0.08 -0.04 3.06 2.95 4paxA1 TYR 896 HB3 -0.04 0.01 -0.01 -0.04 2.98 2.89 4paxA1 TYR 896 HD2 0.03 0.00 -0.11 -0.04 7.15 7.04 4paxA1 TYR 896 HE2 0.18 -0.00 -0.09 -0.04 6.85 6.89 4paxA1 PHE 897 H 0.29 0.43 0.44 -0.55 8.34 8.95 4paxA1 PHE 897 HA 0.23 0.33 0.92 -0.75 4.62 5.34 4paxA1 PHE 897 HB2 0.16 -0.06 -0.04 -0.04 3.15 3.18 4paxA1 PHE 897 HB3 0.14 -0.07 0.05 -0.04 3.06 3.14 4paxA1 PHE 897 HD2 0.08 0.07 -0.31 -0.04 7.28 7.08 4paxA1 PHE 897 HE2 -0.03 -0.05 -0.24 -0.04 7.38 7.01 4paxA1 PHE 897 HZ -0.08 -0.02 -0.23 -0.04 7.32 6.94 4paxA1 ALA 898 H 0.46 0.44 0.37 -0.55 8.40 9.13 4paxA1 ALA 898 HA 0.44 0.19 0.83 -0.75 4.34 5.04 4paxA1 ALA 898 HB3 0.27 -0.01 -0.01 -0.04 1.41 1.62 4paxA1 ASP 899 H 0.40 0.15 0.19 -0.55 8.40 8.59 4paxA1 ASP 899 HA 0.41 0.24 1.01 -0.75 4.63 5.54 4paxA1 ASP 899 HB2 0.30 0.10 0.19 -0.04 2.71 3.25 4paxA1 ASP 899 HB3 0.31 0.02 -0.00 -0.04 2.70 2.99 4paxA1 MET 900 H 0.26 0.01 0.11 -0.55 8.47 8.30 4paxA1 MET 900 HA 0.15 0.32 0.89 -0.75 4.52 5.12 4paxA1 MET 900 HB2 -0.09 -0.12 0.22 -0.04 2.15 2.12 4paxA1 MET 900 HB3 -0.17 0.00 0.15 -0.04 2.03 1.97 4paxA1 MET 900 HG2 0.16 -0.07 -0.02 -0.04 2.63 2.67 4paxA1 MET 900 HG3 -0.02 0.01 0.01 -0.04 2.56 2.51 4paxA1 MET 900 HE3 -0.00 -0.02 -0.10 -0.04 2.10 1.94 4paxA1 VAL 901 H -0.15 0.40 0.12 -0.55 8.24 8.06 4paxA1 VAL 901 HA -1.38 -0.00 0.29 -0.75 4.13 2.29 4paxA1 VAL 901 HB -0.95 0.09 0.02 -0.04 2.12 1.24 4paxA1 VAL 901 HG13 -0.34 0.10 -0.18 -0.04 0.97 0.51 4paxA1 VAL 901 HG23 -0.99 -0.02 -0.12 -0.04 0.95 -0.22 4paxA1 SER 902 H -0.22 0.29 -0.19 -0.55 8.46 7.80 4paxA1 SER 902 HA -0.20 0.13 0.30 -0.75 4.49 3.97 4paxA1 SER 902 HB2 -0.11 -0.04 0.21 -0.04 3.95 3.98 4paxA1 SER 902 HB3 0.16 0.03 -0.06 -0.04 3.93 4.02 4paxA1 LYS 903 H -0.12 0.13 -0.17 -0.55 8.42 7.71 4paxA1 LYS 903 HA 0.05 0.07 0.36 -0.75 4.32 4.05 4paxA1 LYS 903 HB2 0.07 -0.06 0.08 -0.04 1.87 1.92 4paxA1 LYS 903 HB3 0.11 0.03 0.10 -0.04 1.79 1.98 4paxA1 LYS 903 HG2 0.27 0.03 -0.26 -0.04 1.46 1.46 4paxA1 LYS 903 HG3 0.30 0.01 -0.04 -0.04 1.46 1.69 4paxA1 LYS 903 HD2 0.45 -0.09 -0.03 -0.04 1.69 1.98 4paxA1 LYS 903 HD3 0.30 0.12 -0.04 -0.04 1.68 2.02 4paxA1 LYS 903 HE2 0.27 0.01 -0.10 -0.04 2.99 3.14 4paxA1 LYS 903 HE3 0.29 0.03 -0.08 -0.04 2.99 3.19 4paxA1 SER 904 H -0.03 0.28 -0.18 -0.55 8.46 7.99 4paxA1 SER 904 HA 0.22 0.10 0.51 -0.75 4.49 4.56 4paxA1 SER 904 HB2 -0.14 0.09 0.00 -0.04 3.95 3.87 4paxA1 SER 904 HB3 0.04 -0.08 -0.13 -0.04 3.93 3.72 4paxA1 ALA 905 H -0.15 0.67 -0.11 -0.55 8.40 8.26 4paxA1 ALA 905 HA 0.05 -0.04 0.20 -0.75 4.34 3.79 4paxA1 ALA 905 HB3 -0.10 0.04 0.01 -0.04 1.41 1.31 4paxA1 ASN 906 H -0.07 0.29 -0.71 -0.55 8.53 7.51 4paxA1 ASN 906 HA -0.12 0.03 0.40 -0.75 4.76 4.32 4paxA1 ASN 906 HB2 -0.34 0.20 0.05 -0.04 2.88 2.75 4paxA1 ASN 906 HB3 -0.34 -0.04 0.06 -0.04 2.79 2.42 4paxA1 ASN 906 HD21 -1.59 -0.10 -0.09 -0.04 7.03 5.22 4paxA1 ASN 906 HD22 -0.40 -0.01 0.00 -0.04 7.74 7.29 4paxA1 TYR 907 H 0.03 0.83 -0.16 -0.55 8.29 8.45 4paxA1 TYR 907 HA -0.40 0.11 0.61 -0.75 4.56 4.13 4paxA1 TYR 907 HB2 -0.12 0.05 -0.03 -0.04 3.06 2.92 4paxA1 TYR 907 HB3 -0.10 -0.01 0.03 -0.04 2.98 2.87 4paxA1 TYR 907 HD2 -0.05 0.04 0.13 -0.04 7.15 7.23 4paxA1 TYR 907 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.75 4paxA1 CYS 908 H -0.09 0.39 -0.44 -0.55 8.50 7.80 4paxA1 CYS 908 HA 0.07 0.18 0.23 -0.75 4.58 4.31 4paxA1 CYS 908 HB2 -0.16 0.19 0.09 -0.04 2.97 3.04 4paxA1 CYS 908 HB3 -0.11 -0.10 0.04 -0.04 2.97 2.76 4paxA1 HIS 909 H -0.37 0.21 -0.38 -0.55 8.41 7.32 4paxA1 HIS 909 HA -0.12 0.08 0.29 -0.75 4.63 4.12 4paxA1 HIS 909 HB2 -0.05 0.06 -0.17 -0.04 3.26 3.06 4paxA1 HIS 909 HB3 -0.09 -0.04 0.19 -0.04 3.20 3.22 4paxA1 HIS 909 HD2 -0.06 -0.01 0.03 -0.04 6.97 6.88 4paxA1 HIS 909 HE1 0.10 -0.03 0.01 -0.04 7.75 7.79 4paxA1 THR 910 H -0.38 0.00 -0.16 -0.55 8.28 7.19 4paxA1 THR 910 HA -0.20 0.19 0.63 -0.75 4.39 4.25 4paxA1 THR 910 HB -0.40 0.11 0.18 -0.04 4.32 4.17 4paxA1 THR 910 HG23 -0.52 -0.01 -0.30 -0.04 1.22 0.36 4paxA1 SER 911 H -0.17 0.74 0.11 -0.55 8.46 8.59 4paxA1 SER 911 HA -0.54 0.15 0.49 -0.75 4.49 3.84 4paxA1 SER 911 HB2 -0.24 -0.13 0.13 -0.04 3.95 3.66 4paxA1 SER 911 HB3 -0.18 0.24 -0.24 -0.04 3.93 3.71 4paxA1 GLN 912 H -0.45 0.18 0.10 -0.55 8.47 7.76 4paxA1 GLN 912 HA -0.15 0.10 0.37 -0.75 4.36 3.93 4paxA1 GLN 912 HB2 -0.25 0.00 0.16 -0.04 2.15 2.02 4paxA1 GLN 912 HB3 -0.11 0.02 0.04 -0.04 2.02 1.93 4paxA1 GLN 912 HG2 -0.00 -0.01 0.05 -0.04 2.40 2.40 4paxA1 GLN 912 HG3 -0.05 0.04 -0.01 -0.04 2.39 2.33 4paxA1 GLN 912 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 4paxA1 GLN 912 HE22 0.01 0.02 0.07 -0.04 7.69 7.75 4paxA1 ALA 913 H -0.13 0.03 -0.16 -0.55 8.40 7.59 4paxA1 ALA 913 HA -0.04 0.12 0.41 -0.75 4.34 4.07 4paxA1 ALA 913 HB3 -0.06 0.00 0.03 -0.04 1.41 1.34 4paxA1 ASP 914 H -0.10 0.05 -0.53 -0.55 8.40 7.27 4paxA1 ASP 914 HA -0.03 0.14 0.73 -0.75 4.63 4.72 4paxA1 ASP 914 HB2 -0.06 -0.00 -0.12 -0.04 2.71 2.49 4paxA1 ASP 914 HB3 -0.09 -0.02 0.17 -0.04 2.70 2.72 4paxA1 PRO 915 HA 0.01 0.10 0.77 -0.51 4.44 4.80 4paxA1 PRO 915 HB2 0.13 -0.06 0.11 -0.04 2.28 2.42 4paxA1 PRO 915 HB3 0.13 0.14 0.14 -0.04 2.02 2.39 4paxA1 PRO 915 HG2 0.05 -0.05 0.02 -0.04 2.03 2.00 4paxA1 PRO 915 HG3 0.05 0.05 0.04 -0.04 2.03 2.13 4paxA1 PRO 915 HD2 0.00 0.06 0.11 -0.04 3.68 3.81 4paxA1 PRO 915 HD3 -0.00 0.25 -0.31 -0.04 3.65 3.54 4paxA1 ILE 916 H 0.01 0.11 -0.04 -0.55 8.25 7.78 4paxA1 ILE 916 HA 0.11 0.30 1.08 -0.75 4.18 4.92 4paxA1 ILE 916 HB 0.02 -0.04 0.12 -0.04 1.89 1.95 4paxA1 ILE 916 HG12 0.04 -0.05 -0.00 -0.04 1.49 1.43 4paxA1 ILE 916 HG13 0.03 -0.02 -0.02 -0.04 1.21 1.17 4paxA1 ILE 916 HG23 0.04 0.01 -0.14 -0.04 0.93 0.79 4paxA1 ILE 916 HD13 0.05 -0.00 -0.10 -0.04 0.88 0.79 4paxA1 GLY 917 H 0.20 0.61 0.38 -0.55 8.43 9.07 4paxA1 GLY 917 HA2 0.00 0.17 0.93 -0.51 4.01 4.60 4paxA1 GLY 917 HA3 0.10 0.03 0.31 -0.51 4.01 3.94 4paxA1 LEU 918 H 0.02 0.25 0.24 -0.55 8.37 8.33 4paxA1 LEU 918 HA -0.06 0.31 1.07 -0.75 4.35 4.91 4paxA1 LEU 918 HB2 -0.68 0.01 0.05 -0.04 1.64 0.98 4paxA1 LEU 918 HB3 -0.86 -0.01 -0.01 -0.04 1.64 0.72 4paxA1 LEU 918 HG -0.20 -0.03 -0.14 -0.04 1.64 1.23 4paxA1 LEU 918 HD13 -0.62 -0.00 -0.06 -0.04 0.93 0.22 4paxA1 LEU 918 HD23 -0.13 0.01 -0.07 -0.04 0.89 0.66 4paxA1 ILE 919 H 0.05 0.46 0.29 -0.55 8.25 8.50 4paxA1 ILE 919 HA 0.31 0.17 0.81 -0.75 4.18 4.72 4paxA1 ILE 919 HB 0.07 0.03 -0.34 -0.04 1.89 1.60 4paxA1 ILE 919 HG12 0.31 0.10 -0.16 -0.04 1.49 1.70 4paxA1 ILE 919 HG13 0.15 0.02 -0.21 -0.04 1.21 1.13 4paxA1 ILE 919 HG23 0.06 0.00 -0.14 -0.04 0.93 0.81 4paxA1 ILE 919 HD13 -0.34 -0.03 -0.17 -0.04 0.88 0.31 4paxA1 LEU 920 H 0.40 0.64 0.30 -0.55 8.37 9.16 4paxA1 LEU 920 HA 0.30 0.22 1.03 -0.75 4.35 5.14 4paxA1 LEU 920 HB2 0.34 0.05 0.10 -0.04 1.64 2.09 4paxA1 LEU 920 HB3 0.24 -0.02 -0.07 -0.04 1.64 1.76 4paxA1 LEU 920 HG 0.59 -0.03 -0.09 -0.04 1.64 2.07 4paxA1 LEU 920 HD13 0.08 0.00 -0.12 -0.04 0.93 0.85 4paxA1 LEU 920 HD23 0.30 -0.00 -0.08 -0.04 0.89 1.06 4paxA1 LEU 921 H 0.22 0.62 0.30 -0.55 8.37 8.97 4paxA1 LEU 921 HA 0.03 0.37 0.91 -0.75 4.35 4.91 4paxA1 LEU 921 HB2 0.21 -0.09 0.10 -0.04 1.64 1.82 4paxA1 LEU 921 HB3 0.07 -0.01 0.01 -0.04 1.64 1.67 4paxA1 LEU 921 HG -0.24 -0.02 -0.27 -0.04 1.64 1.06 4paxA1 LEU 921 HD13 -0.30 -0.02 -0.12 -0.04 0.93 0.45 4paxA1 LEU 921 HD23 -1.27 0.06 -0.24 -0.04 0.89 -0.60 4paxA1 GLY 922 H 0.06 0.58 0.18 -0.55 8.43 8.71 4paxA1 GLY 922 HA2 -0.04 0.05 1.15 -0.51 4.01 4.65 4paxA1 GLY 922 HA3 -0.00 0.02 0.21 -0.51 4.01 3.73 4paxA1 GLU 923 H -0.20 0.70 0.27 -0.55 8.60 8.83 4paxA1 GLU 923 HA -0.17 0.19 0.74 -0.75 4.29 4.29 4paxA1 GLU 923 HB2 -0.16 -0.04 0.05 -0.04 2.09 1.91 4paxA1 GLU 923 HB3 -0.35 0.01 0.18 -0.04 1.99 1.79 4paxA1 GLU 923 HG2 -0.08 0.01 -0.36 -0.04 2.34 1.86 4paxA1 GLU 923 HG3 -0.08 -0.02 -0.17 -0.04 2.34 2.03 4paxA1 VAL 924 H -0.25 0.78 0.35 -0.55 8.24 8.57 4paxA1 VAL 924 HA -0.22 0.32 1.15 -0.75 4.13 4.64 4paxA1 VAL 924 HB -0.66 0.02 -0.09 -0.04 2.12 1.36 4paxA1 VAL 924 HG13 -0.74 -0.00 -0.12 -0.04 0.97 0.06 4paxA1 VAL 924 HG23 -0.30 -0.01 -0.27 -0.04 0.95 0.34 4paxA1 ALA 925 H 0.01 0.65 0.19 -0.55 8.40 8.70 4paxA1 ALA 925 HA -0.02 0.01 0.60 -0.75 4.34 4.18 4paxA1 ALA 925 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 4paxA1 LEU 926 H -0.10 0.42 0.31 -0.55 8.37 8.45 4paxA1 LEU 926 HA -0.03 0.04 0.37 -0.75 4.35 3.98 4paxA1 LEU 926 HB2 -0.08 0.33 0.22 -0.04 1.64 2.08 4paxA1 LEU 926 HB3 0.01 -0.10 -0.12 -0.04 1.64 1.38 4paxA1 LEU 926 HG -0.17 0.08 -0.09 -0.04 1.64 1.42 4paxA1 LEU 926 HD13 -0.25 -0.03 -0.07 -0.04 0.93 0.54 4paxA1 LEU 926 HD23 -0.00 -0.02 -0.18 -0.04 0.89 0.65 4paxA1 GLY 927 H -0.20 0.42 0.07 -0.55 8.43 8.17 4paxA1 GLY 927 HA2 -0.85 0.04 0.28 -0.51 4.01 2.97 4paxA1 GLY 927 HA3 -0.23 -0.01 0.37 -0.51 4.01 3.63 4paxA1 ASN 928 H 0.78 0.14 0.18 -0.55 8.53 9.09 4paxA1 ASN 928 HA 0.18 0.05 0.72 -0.75 4.76 4.95 4paxA1 ASN 928 HB2 0.02 0.20 0.38 -0.04 2.88 3.44 4paxA1 ASN 928 HB3 0.09 0.02 0.06 -0.04 2.79 2.92 4paxA1 ASN 928 HD21 0.28 -0.08 0.05 -0.04 7.03 7.24 4paxA1 ASN 928 HD22 0.21 0.24 0.14 -0.04 7.74 8.29 4paxA1 MET 929 H 0.10 0.12 0.12 -0.55 8.47 8.27 4paxA1 MET 929 HA 0.11 0.20 0.53 -0.75 4.52 4.60 4paxA1 MET 929 HB2 0.09 -0.06 -0.04 -0.04 2.15 2.09 4paxA1 MET 929 HB3 0.09 -0.02 -0.25 -0.04 2.03 1.81 4paxA1 MET 929 HG2 0.10 0.07 -0.28 -0.04 2.63 2.48 4paxA1 MET 929 HG3 0.09 0.09 -0.06 -0.04 2.56 2.64 4paxA1 MET 929 HE3 0.11 -0.01 -0.03 -0.04 2.10 2.12 4paxA1 TYR 930 H 0.17 0.67 0.36 -0.55 8.29 8.94 4paxA1 TYR 930 HA -0.00 0.09 0.71 -0.75 4.56 4.60 4paxA1 TYR 930 HB2 -0.02 0.04 0.15 -0.04 3.06 3.19 4paxA1 TYR 930 HB3 -0.01 -0.04 0.31 -0.04 2.98 3.20 4paxA1 TYR 930 HD2 -0.01 0.01 0.03 -0.04 7.15 7.13 4paxA1 TYR 930 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 4paxA1 GLU 931 H 0.05 0.21 0.08 -0.55 8.60 8.40 4paxA1 GLU 931 HA -0.14 0.20 0.65 -0.75 4.29 4.25 4paxA1 GLU 931 HB2 -0.03 -0.04 0.07 -0.04 2.09 2.05 4paxA1 GLU 931 HB3 -0.05 0.01 0.02 -0.04 1.99 1.93 4paxA1 GLU 931 HG2 0.03 -0.01 -0.14 -0.04 2.34 2.17 4paxA1 GLU 931 HG3 0.04 0.03 0.07 -0.04 2.34 2.44 4paxA1 LEU 932 H -0.21 0.64 0.43 -0.55 8.37 8.69 4paxA1 LEU 932 HA -0.15 0.14 0.97 -0.75 4.35 4.56 4paxA1 LEU 932 HB2 -0.14 -0.04 0.05 -0.04 1.64 1.48 4paxA1 LEU 932 HB3 0.03 0.08 0.11 -0.04 1.64 1.82 4paxA1 LEU 932 HG -0.52 0.11 -0.22 -0.04 1.64 0.97 4paxA1 LEU 932 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.83 4paxA1 LEU 932 HD23 -0.63 0.07 -0.11 -0.04 0.89 0.19 4paxA1 LYS 933 H -0.01 0.18 0.22 -0.55 8.42 8.25 4paxA1 LYS 933 HA 0.01 0.16 0.91 -0.75 4.32 4.65 4paxA1 LYS 933 HB2 0.00 0.05 0.10 -0.04 1.87 1.98 4paxA1 LYS 933 HB3 0.00 0.03 0.09 -0.04 1.79 1.87 4paxA1 LYS 933 HG2 -0.01 0.00 -0.16 -0.04 1.46 1.25 4paxA1 LYS 933 HG3 -0.02 0.01 -0.10 -0.04 1.46 1.31 4paxA1 LYS 933 HD2 -0.00 0.04 -0.04 -0.04 1.69 1.65 4paxA1 LYS 933 HD3 -0.00 -0.05 -0.20 -0.04 1.68 1.39 4paxA1 LYS 933 HE2 -0.00 -0.02 -0.10 -0.04 2.99 2.82 4paxA1 LYS 933 HE3 -0.00 0.04 -0.06 -0.04 2.99 2.92 4paxA1 ASN 934 H 0.06 0.17 0.12 -0.55 8.53 8.34 4paxA1 ASN 934 HA 0.04 0.08 0.85 -0.75 4.76 4.97 4paxA1 ASN 934 HB2 -0.02 0.07 0.06 -0.04 2.88 2.95 4paxA1 ASN 934 HB3 0.00 0.05 -0.05 -0.04 2.79 2.75 4paxA1 ASN 934 HD21 0.00 -0.04 0.02 -0.04 7.03 6.97 4paxA1 ASN 934 HD22 0.01 0.35 -0.28 -0.04 7.74 7.78 4paxA1 ALA 935 H -0.09 0.07 0.13 -0.55 8.40 7.97 4paxA1 ALA 935 HA -0.73 0.05 0.30 -0.75 4.34 3.20 4paxA1 ALA 935 HB3 -0.28 0.03 0.10 -0.04 1.41 1.22 4paxA1 SER 936 H -0.44 0.56 0.25 -0.55 8.46 8.29 4paxA1 SER 936 HA -0.20 0.01 0.58 -0.75 4.49 4.13 4paxA1 SER 936 HB2 0.05 0.18 -0.21 -0.04 3.95 3.93 4paxA1 SER 936 HB3 0.21 -0.03 0.04 -0.04 3.93 4.10 4paxA1 HIS 937 H -0.22 0.13 0.03 -0.55 8.41 7.82 4paxA1 HIS 937 HA 0.10 0.16 0.40 -0.75 4.63 4.53 4paxA1 HIS 937 HB2 0.04 -0.04 0.12 -0.04 3.26 3.35 4paxA1 HIS 937 HB3 0.06 -0.01 -0.05 -0.04 3.20 3.17 4paxA1 HIS 937 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.90 4paxA1 HIS 937 HE1 -0.03 0.01 -0.12 -0.04 7.75 7.57 4paxA1 ILE 938 H 0.19 0.58 -0.10 -0.55 8.25 8.36 4paxA1 ILE 938 HA 0.07 -0.10 0.24 -0.75 4.18 3.63 4paxA1 ILE 938 HB 0.12 0.19 -0.04 -0.04 1.89 2.13 4paxA1 ILE 938 HG12 0.16 -0.04 -0.07 -0.04 1.49 1.50 4paxA1 ILE 938 HG13 0.18 0.06 -0.15 -0.04 1.21 1.26 4paxA1 ILE 938 HG23 -0.17 0.02 -0.27 -0.04 0.93 0.47 4paxA1 ILE 938 HD13 0.23 -0.00 -0.02 -0.04 0.88 1.05 4paxA1 THR 939 H 0.00 -0.03 0.19 -0.55 8.28 7.89 4paxA1 THR 939 HA 0.00 0.19 0.84 -0.75 4.39 4.66 4paxA1 THR 939 HB 0.00 -0.09 0.13 -0.04 4.32 4.32 4paxA1 THR 939 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 4paxA1 LYS 940 H -0.04 -0.01 0.17 -0.55 8.42 7.99 4paxA1 LYS 940 HA -0.08 0.20 0.82 -0.75 4.32 4.51 4paxA1 LYS 940 HB2 -0.04 -0.04 0.00 -0.04 1.87 1.74 4paxA1 LYS 940 HB3 -0.05 0.08 -0.03 -0.04 1.79 1.75 4paxA1 LYS 940 HG2 -0.03 0.08 -0.09 -0.04 1.46 1.38 4paxA1 LYS 940 HG3 -0.02 -0.07 -0.06 -0.04 1.46 1.27 4paxA1 LYS 940 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 4paxA1 LYS 940 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 4paxA1 LYS 940 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.90 4paxA1 LYS 940 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 4paxA1 LEU 941 H -0.10 0.19 0.09 -0.55 8.37 8.00 4paxA1 LEU 941 HA -0.15 0.17 0.73 -0.75 4.35 4.34 4paxA1 LEU 941 HB2 -0.15 -0.03 -0.05 -0.04 1.64 1.37 4paxA1 LEU 941 HB3 -0.09 0.05 -0.02 -0.04 1.64 1.54 4paxA1 LEU 941 HG -0.07 0.05 -0.16 -0.04 1.64 1.42 4paxA1 LEU 941 HD13 -0.14 -0.00 -0.17 -0.04 0.93 0.58 4paxA1 LEU 941 HD23 0.06 0.00 -0.35 -0.04 0.89 0.57 4paxA1 PRO 942 HA -0.16 -0.02 0.48 -0.51 4.44 4.22 4paxA1 PRO 942 HB2 -0.39 0.05 -0.01 -0.04 2.28 1.89 4paxA1 PRO 942 HB3 -0.29 0.01 0.06 -0.04 2.02 1.76 4paxA1 PRO 942 HG2 -1.39 0.03 0.04 -0.04 2.03 0.68 4paxA1 PRO 942 HG3 -0.40 0.02 0.01 -0.04 2.03 1.63 4paxA1 PRO 942 HD2 -0.44 0.10 0.15 -0.04 3.68 3.45 4paxA1 PRO 942 HD3 -0.28 0.23 0.20 -0.04 3.65 3.76 4paxA1 LYS 943 H -0.10 0.06 0.16 -0.55 8.42 7.99 4paxA1 LYS 943 HA -0.08 0.04 0.41 -0.75 4.32 3.94 4paxA1 LYS 943 HB2 -0.06 -0.01 0.12 -0.04 1.87 1.88 4paxA1 LYS 943 HB3 -0.04 0.01 0.06 -0.04 1.79 1.78 4paxA1 LYS 943 HG2 -0.06 -0.03 0.15 -0.04 1.46 1.48 4paxA1 LYS 943 HG3 -0.04 -0.00 0.07 -0.04 1.46 1.45 4paxA1 LYS 943 HD2 -0.03 -0.00 0.06 -0.04 1.69 1.67 4paxA1 LYS 943 HD3 -0.05 0.05 0.06 -0.04 1.68 1.71 4paxA1 LYS 943 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 4paxA1 LYS 943 HE3 -0.04 0.01 0.04 -0.04 2.99 2.96 4paxA1 GLY 944 H -0.10 0.13 0.19 -0.55 8.43 8.11 4paxA1 GLY 944 HA2 -0.10 -0.03 0.34 -0.51 4.01 3.71 4paxA1 GLY 944 HA3 -0.08 0.09 0.54 -0.51 4.01 4.06 4paxA1 LYS 945 H -0.19 0.50 -0.10 -0.55 8.42 8.06 4paxA1 LYS 945 HA -0.20 0.24 0.95 -0.75 4.32 4.55 4paxA1 LYS 945 HB2 -0.16 0.09 0.05 -0.04 1.87 1.81 4paxA1 LYS 945 HB3 -0.04 -0.01 0.08 -0.04 1.79 1.78 4paxA1 LYS 945 HG2 -0.16 0.05 -0.31 -0.04 1.46 0.99 4paxA1 LYS 945 HG3 -0.25 -0.10 -0.06 -0.04 1.46 1.00 4paxA1 LYS 945 HD2 0.06 -0.01 -0.53 -0.04 1.69 1.17 4paxA1 LYS 945 HD3 -0.03 0.10 -0.26 -0.04 1.68 1.44 4paxA1 LYS 945 HE2 -0.02 -0.02 -0.12 -0.04 2.99 2.79 4paxA1 LYS 945 HE3 0.12 -0.08 -0.05 -0.04 2.99 2.94 4paxA1 HIS 946 H -0.05 0.62 0.33 -0.55 8.41 8.76 4paxA1 HIS 946 HA 0.06 0.14 0.96 -0.75 4.63 5.03 4paxA1 HIS 946 HB2 0.00 0.42 0.05 -0.04 3.26 3.69 4paxA1 HIS 946 HB3 0.05 -0.02 0.07 -0.04 3.20 3.26 4paxA1 HIS 946 HD2 0.08 0.01 -0.08 -0.04 6.97 6.93 4paxA1 HIS 946 HE1 0.14 0.01 0.02 -0.04 7.75 7.88 4paxA1 SER 947 H 0.11 0.26 0.24 -0.55 8.46 8.52 4paxA1 SER 947 HA 0.23 0.07 0.69 -0.75 4.49 4.72 4paxA1 SER 947 HB2 0.08 0.07 0.08 -0.04 3.95 4.15 4paxA1 SER 947 HB3 0.07 0.12 -0.16 -0.04 3.93 3.91 4paxA1 VAL 948 H 0.13 0.70 0.37 -0.55 8.24 8.89 4paxA1 VAL 948 HA 0.07 0.16 0.99 -0.75 4.13 4.59 4paxA1 VAL 948 HB 0.07 -0.01 0.12 -0.04 2.12 2.26 4paxA1 VAL 948 HG13 -0.43 0.01 -0.11 -0.04 0.97 0.41 4paxA1 VAL 948 HG23 0.23 0.02 -0.06 -0.04 0.95 1.10 4paxA1 LYS 949 H -0.18 0.52 0.10 -0.55 8.42 8.31 4paxA1 LYS 949 HA -0.28 0.33 0.97 -0.75 4.32 4.59 4paxA1 LYS 949 HB2 0.01 0.03 -0.13 -0.04 1.87 1.74 4paxA1 LYS 949 HB3 -0.07 -0.08 -0.07 -0.04 1.79 1.54 4paxA1 LYS 949 HG2 -0.17 -0.07 -0.43 -0.04 1.46 0.75 4paxA1 LYS 949 HG3 -0.51 0.08 -0.09 -0.04 1.46 0.90 4paxA1 LYS 949 HD2 0.18 0.02 -0.10 -0.04 1.69 1.75 4paxA1 LYS 949 HD3 0.02 -0.03 -0.10 -0.04 1.68 1.53 4paxA1 LYS 949 HE2 -0.06 -0.03 -0.10 -0.04 2.99 2.75 4paxA1 LYS 949 HE3 -0.18 -0.01 -0.08 -0.04 2.99 2.68 4paxA1 GLY 950 H -0.39 0.59 0.27 -0.55 8.43 8.35 4paxA1 GLY 950 HA2 -0.23 0.21 0.80 -0.51 4.01 4.29 4paxA1 GLY 950 HA3 -0.16 -0.02 0.33 -0.51 4.01 3.66 4paxA1 LEU 951 H -0.05 0.60 0.31 -0.55 8.37 8.67 4paxA1 LEU 951 HA -0.06 0.02 0.61 -0.75 4.35 4.17 4paxA1 LEU 951 HB2 -0.02 -0.04 0.03 -0.04 1.64 1.58 4paxA1 LEU 951 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.57 4paxA1 LEU 951 HG -0.07 0.13 -0.01 -0.04 1.64 1.64 4paxA1 LEU 951 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 4paxA1 LEU 951 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.68 4paxA1 GLY 952 H 0.01 0.10 0.00 -0.55 8.43 7.99 4paxA1 GLY 952 HA2 -0.01 0.37 0.48 -0.51 4.01 4.33 4paxA1 GLY 952 HA3 0.02 -0.14 -0.37 -0.51 4.01 3.01 4paxA1 LYS 953 H -0.09 0.24 0.06 -0.55 8.42 8.09 4paxA1 LYS 953 HA -0.01 0.18 0.59 -0.75 4.32 4.32 4paxA1 LYS 953 HB2 -0.10 -0.02 0.17 -0.04 1.87 1.87 4paxA1 LYS 953 HB3 -0.04 -0.04 0.16 -0.04 1.79 1.83 4paxA1 LYS 953 HG2 -0.03 0.06 0.03 -0.04 1.46 1.48 4paxA1 LYS 953 HG3 -0.07 0.25 0.10 -0.04 1.46 1.70 4paxA1 LYS 953 HD2 -0.08 -0.09 0.02 -0.04 1.69 1.50 4paxA1 LYS 953 HD3 -0.04 -0.05 0.05 -0.04 1.68 1.60 4paxA1 LYS 953 HE2 -0.04 0.12 -0.07 -0.04 2.99 2.97 4paxA1 LYS 953 HE3 -0.03 -0.09 0.01 -0.04 2.99 2.84 4paxA1 THR 954 H 0.01 0.33 -0.01 -0.55 8.28 8.06 4paxA1 THR 954 HA 0.07 0.28 0.99 -0.75 4.39 4.98 4paxA1 THR 954 HB 0.33 -0.07 0.07 -0.04 4.32 4.61 4paxA1 THR 954 HG23 0.14 -0.01 -0.21 -0.04 1.22 1.10 4paxA1 ALA 955 H 0.10 0.79 0.29 -0.55 8.40 9.03 4paxA1 ALA 955 HA 0.17 0.00 0.52 -0.75 4.34 4.28 4paxA1 ALA 955 HB3 0.11 0.01 -0.03 -0.04 1.41 1.46 4paxA1 PRO 956 HA 0.10 0.17 0.08 -0.51 4.44 4.28 4paxA1 PRO 956 HB2 0.09 -0.13 -0.09 -0.04 2.28 2.11 4paxA1 PRO 956 HB3 0.11 0.24 -0.06 -0.04 2.02 2.27 4paxA1 PRO 956 HG2 0.23 0.19 0.12 -0.04 2.03 2.53 4paxA1 PRO 956 HG3 0.20 0.04 0.01 -0.04 2.03 2.23 4paxA1 PRO 956 HD2 0.17 0.05 0.15 -0.04 3.68 4.01 4paxA1 PRO 956 HD3 0.19 -0.02 0.09 -0.04 3.65 3.87 4paxA1 ASP 957 H 0.06 0.23 -0.08 -0.55 8.40 8.06 4paxA1 ASP 957 HA 0.04 0.15 0.50 -0.75 4.63 4.57 4paxA1 ASP 957 HB2 0.04 0.21 0.19 -0.04 2.71 3.11 4paxA1 ASP 957 HB3 0.03 -0.18 0.24 -0.04 2.70 2.75 4paxA1 PRO 958 HA 0.02 0.07 0.36 -0.51 4.44 4.38 4paxA1 PRO 958 HB2 0.02 0.04 0.02 -0.04 2.28 2.31 4paxA1 PRO 958 HB3 0.03 0.05 0.09 -0.04 2.02 2.16 4paxA1 PRO 958 HG2 0.02 -0.02 0.06 -0.04 2.03 2.06 4paxA1 PRO 958 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 4paxA1 PRO 958 HD2 0.03 0.04 0.26 -0.04 3.68 3.97 4paxA1 PRO 958 HD3 0.05 0.35 0.21 -0.04 3.65 4.22 4paxA1 THR 959 H 0.02 0.03 -0.45 -0.55 8.28 7.33 4paxA1 THR 959 HA 0.01 0.11 0.39 -0.75 4.39 4.14 4paxA1 THR 959 HB 0.01 -0.07 0.05 -0.04 4.32 4.27 4paxA1 THR 959 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 4paxA1 ALA 960 H 0.01 0.16 -0.16 -0.55 8.40 7.86 4paxA1 ALA 960 HA -0.01 0.15 0.42 -0.75 4.34 4.15 4paxA1 ALA 960 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 4paxA1 THR 961 H -0.01 0.20 -0.52 -0.55 8.28 7.40 4paxA1 THR 961 HA -0.07 -0.01 0.47 -0.75 4.39 4.03 4paxA1 THR 961 HB -0.02 0.08 0.06 -0.04 4.32 4.40 4paxA1 THR 961 HG23 -0.05 -0.01 -0.19 -0.04 1.22 0.92 4paxA1 THR 962 H -0.11 0.42 0.38 -0.55 8.28 8.43 4paxA1 THR 962 HA -0.04 0.21 0.92 -0.75 4.39 4.72 4paxA1 THR 962 HB -0.09 -0.02 0.02 -0.04 4.32 4.19 4paxA1 THR 962 HG23 -0.04 -0.11 0.17 -0.04 1.22 1.20 4paxA1 THR 963 H -0.05 0.22 0.21 -0.55 8.28 8.11 4paxA1 THR 963 HA -0.06 0.45 0.84 -0.75 4.39 4.88 4paxA1 THR 963 HB -0.03 -0.01 0.02 -0.04 4.32 4.27 4paxA1 THR 963 HG23 -0.02 -0.03 -0.21 -0.04 1.22 0.92 4paxA1 LEU 964 H -0.04 0.54 0.07 -0.55 8.37 8.40 4paxA1 LEU 964 HA -0.01 0.08 0.70 -0.75 4.35 4.37 4paxA1 LEU 964 HB2 -0.05 0.03 -0.15 -0.04 1.64 1.43 4paxA1 LEU 964 HB3 0.00 0.04 0.08 -0.04 1.64 1.73 4paxA1 LEU 964 HG -0.03 0.02 0.01 -0.04 1.64 1.60 4paxA1 LEU 964 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.83 4paxA1 LEU 964 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.83 4paxA1 ASP 965 H 0.00 0.15 0.04 -0.55 8.40 8.04 4paxA1 ASP 965 HA 0.00 0.03 0.31 -0.75 4.63 4.22 4paxA1 ASP 965 HB2 0.02 -0.07 -0.14 -0.04 2.71 2.48 4paxA1 ASP 965 HB3 0.01 0.20 0.07 -0.04 2.70 2.94 4paxA1 GLY 966 H -0.01 -0.00 -0.18 -0.55 8.43 7.70 4paxA1 GLY 966 HA2 -0.01 -0.02 0.21 -0.51 4.01 3.68 4paxA1 GLY 966 HA3 0.00 0.13 0.35 -0.51 4.01 3.98 4paxA1 VAL 967 H -0.02 0.05 -0.55 -0.55 8.24 7.17 4paxA1 VAL 967 HA -0.03 0.25 0.85 -0.75 4.13 4.44 4paxA1 VAL 967 HB -0.03 0.05 -0.01 -0.04 2.12 2.08 4paxA1 VAL 967 HG13 -0.07 0.02 -0.39 -0.04 0.97 0.49 4paxA1 VAL 967 HG23 -0.01 0.05 -0.21 -0.04 0.95 0.74 4paxA1 GLU 968 H -0.06 0.54 0.28 -0.55 8.60 8.81 4paxA1 GLU 968 HA -0.07 0.19 0.62 -0.75 4.29 4.27 4paxA1 GLU 968 HB2 -0.07 -0.01 0.12 -0.04 2.09 2.09 4paxA1 GLU 968 HB3 -0.06 -0.00 -0.02 -0.04 1.99 1.86 4paxA1 GLU 968 HG2 -0.03 0.00 -0.06 -0.04 2.34 2.21 4paxA1 GLU 968 HG3 -0.03 0.06 0.08 -0.04 2.34 2.41 4paxA1 VAL 969 H -0.13 0.90 0.32 -0.55 8.24 8.77 4paxA1 VAL 969 HA -0.30 0.22 0.89 -0.75 4.13 4.18 4paxA1 VAL 969 HB -0.22 -0.11 0.02 -0.04 2.12 1.77 4paxA1 VAL 969 HG13 -0.57 -0.00 -0.14 -0.04 0.97 0.23 4paxA1 VAL 969 HG23 -0.14 0.04 -0.25 -0.04 0.95 0.56 4paxA1 PRO 970 HA -0.09 0.03 0.47 -0.51 4.44 4.33 4paxA1 PRO 970 HB2 0.09 0.09 0.26 -0.04 2.28 2.67 4paxA1 PRO 970 HB3 0.03 0.02 0.07 -0.04 2.02 2.09 4paxA1 PRO 970 HG2 -0.00 0.03 0.03 -0.04 2.03 2.04 4paxA1 PRO 970 HG3 -0.06 0.01 -0.06 -0.04 2.03 1.87 4paxA1 PRO 970 HD2 -0.26 0.22 0.14 -0.04 3.68 3.75 4paxA1 PRO 970 HD3 -0.19 0.21 0.10 -0.04 3.65 3.72 4paxA1 LEU 971 H -0.24 0.43 -0.10 -0.55 8.37 7.91 4paxA1 LEU 971 HA -0.01 0.22 0.56 -0.75 4.35 4.36 4paxA1 LEU 971 HB2 -0.01 0.00 -0.04 -0.04 1.64 1.56 4paxA1 LEU 971 HB3 -0.31 -0.04 -0.06 -0.04 1.64 1.19 4paxA1 LEU 971 HG -0.19 0.08 0.05 -0.04 1.64 1.55 4paxA1 LEU 971 HD13 -0.04 0.00 -0.17 -0.04 0.93 0.67 4paxA1 LEU 971 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.71 4paxA1 GLY 972 H -0.00 0.00 -0.66 -0.55 8.43 7.23 4paxA1 GLY 972 HA2 0.02 0.04 0.41 -0.51 4.01 3.97 4paxA1 GLY 972 HA3 0.03 0.09 0.29 -0.51 4.01 3.91 4paxA1 ASN 973 H 0.04 0.04 0.20 -0.55 8.53 8.26 4paxA1 ASN 973 HA 0.07 0.38 0.52 -0.75 4.76 4.98 4paxA1 ASN 973 HB2 0.03 -0.07 0.17 -0.04 2.88 2.97 4paxA1 ASN 973 HB3 0.03 0.01 -0.06 -0.04 2.79 2.74 4paxA1 ASN 973 HD21 0.03 0.01 0.05 -0.04 7.03 7.08 4paxA1 ASN 973 HD22 0.03 -0.05 0.07 -0.04 7.74 7.75 4paxA1 GLY 974 H 0.06 0.29 0.16 -0.55 8.43 8.39 4paxA1 GLY 974 HA2 0.09 0.05 0.19 -0.51 4.01 3.83 4paxA1 GLY 974 HA3 0.07 -0.06 0.29 -0.51 4.01 3.79 4paxA1 ILE 975 H 0.07 0.57 0.36 -0.55 8.25 8.69 4paxA1 ILE 975 HA 0.04 0.08 0.75 -0.75 4.18 4.29 4paxA1 ILE 975 HB 0.04 0.05 0.08 -0.04 1.89 2.02 4paxA1 ILE 975 HG12 0.03 -0.08 0.02 -0.04 1.49 1.42 4paxA1 ILE 975 HG13 0.02 0.00 0.07 -0.04 1.21 1.26 4paxA1 ILE 975 HG23 0.03 -0.00 -0.18 -0.04 0.93 0.74 4paxA1 ILE 975 HD13 0.03 0.04 -0.22 -0.04 0.88 0.69 4paxA1 SER 976 H 0.03 0.09 0.18 -0.55 8.46 8.21 4paxA1 SER 976 HA 0.03 0.25 1.00 -0.75 4.49 5.02 4paxA1 SER 976 HB2 0.01 0.16 0.12 -0.04 3.95 4.21 4paxA1 SER 976 HB3 0.01 -0.06 0.14 -0.04 3.93 3.98 4paxA1 THR 977 H 0.03 0.43 0.10 -0.55 8.28 8.29 4paxA1 THR 977 HA 0.03 0.05 0.58 -0.75 4.39 4.30 4paxA1 THR 977 HB 0.02 -0.16 0.06 -0.04 4.32 4.20 4paxA1 THR 977 HG23 0.05 -0.00 -0.14 -0.04 1.22 1.08 4paxA1 GLY 978 H 0.02 0.10 0.12 -0.55 8.43 8.12 4paxA1 GLY 978 HA2 0.01 0.11 0.29 -0.51 4.01 3.91 4paxA1 GLY 978 HA3 0.01 -0.02 0.31 -0.51 4.01 3.80 4paxA1 ILE 979 H 0.01 0.02 -0.42 -0.55 8.25 7.31 4paxA1 ILE 979 HA 0.00 0.00 0.60 -0.75 4.18 4.04 4paxA1 ILE 979 HB 0.00 -0.01 -0.02 -0.04 1.89 1.82 4paxA1 ILE 979 HG12 -0.00 0.09 -0.41 -0.04 1.49 1.13 4paxA1 ILE 979 HG13 -0.00 -0.17 -0.26 -0.04 1.21 0.74 4paxA1 ILE 979 HG23 0.01 0.02 -0.05 -0.04 0.93 0.86 4paxA1 ILE 979 HD13 -0.00 0.00 -0.17 -0.04 0.88 0.67 4paxA1 ASN 980 H 0.00 0.01 0.22 -0.55 8.53 8.22 4paxA1 ASN 980 HA -0.01 0.28 0.92 -0.75 4.76 5.20 4paxA1 ASN 980 HB2 -0.00 0.01 0.05 -0.04 2.88 2.89 4paxA1 ASN 980 HB3 -0.00 0.09 -0.02 -0.04 2.79 2.82 4paxA1 ASN 980 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 4paxA1 ASN 980 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.65 4paxA1 ASP 981 H -0.00 -0.02 0.09 -0.55 8.40 7.93 4paxA1 ASP 981 HA -0.00 0.21 0.60 -0.75 4.63 4.68 4paxA1 ASP 981 HB2 0.00 0.03 0.19 -0.04 2.71 2.89 4paxA1 ASP 981 HB3 0.00 0.00 0.10 -0.04 2.70 2.76 4paxA1 THR 982 H -0.01 0.19 -0.82 -0.55 8.28 7.10 4paxA1 THR 982 HA 0.00 0.17 0.88 -0.75 4.39 4.69 4paxA1 THR 982 HB -0.00 -0.14 -0.18 -0.04 4.32 3.96 4paxA1 THR 982 HG23 -0.01 0.01 -0.35 -0.04 1.22 0.83 4paxA1 CYS 983 H 0.02 0.62 0.36 -0.55 8.50 8.95 4paxA1 CYS 983 HA -0.00 0.13 0.61 -0.75 4.58 4.56 4paxA1 CYS 983 HB2 0.02 -0.01 0.21 -0.04 2.97 3.15 4paxA1 CYS 983 HB3 0.00 -0.05 0.12 -0.04 2.97 3.01 4paxA1 LEU 984 H 0.02 0.16 0.00 -0.55 8.37 8.01 4paxA1 LEU 984 HA 0.01 0.07 0.64 -0.75 4.35 4.32 4paxA1 LEU 984 HB2 0.04 0.25 -0.13 -0.04 1.64 1.76 4paxA1 LEU 984 HB3 0.08 0.02 0.04 -0.04 1.64 1.73 4paxA1 LEU 984 HG 0.11 0.03 -0.03 -0.04 1.64 1.71 4paxA1 LEU 984 HD13 0.25 -0.02 -0.18 -0.04 0.93 0.94 4paxA1 LEU 984 HD23 0.10 -0.04 -0.19 -0.04 0.89 0.73 4paxA1 LEU 985 H -0.10 0.13 0.22 -0.55 8.37 8.07 4paxA1 LEU 985 HA -0.25 0.15 0.67 -0.75 4.35 4.17 4paxA1 LEU 985 HB2 -0.62 -0.02 0.09 -0.04 1.64 1.05 4paxA1 LEU 985 HB3 -0.88 -0.04 0.04 -0.04 1.64 0.72 4paxA1 LEU 985 HG -0.12 0.07 0.05 -0.04 1.64 1.60 4paxA1 LEU 985 HD13 -0.08 -0.01 0.00 -0.04 0.93 0.80 4paxA1 LEU 985 HD23 -0.15 0.01 0.00 -0.04 0.89 0.72 4paxA1 TYR 986 H -0.07 0.14 0.11 -0.55 8.29 7.92 4paxA1 TYR 986 HA 0.06 0.30 0.85 -0.75 4.56 5.01 4paxA1 TYR 986 HB2 0.13 0.04 0.03 -0.04 3.06 3.21 4paxA1 TYR 986 HB3 0.12 -0.03 0.16 -0.04 2.98 3.19 4paxA1 TYR 986 HD2 0.11 0.11 0.00 -0.04 7.15 7.34 4paxA1 TYR 986 HE2 -0.15 0.03 -0.07 -0.04 6.85 6.62 4paxA1 ASN 987 H 0.20 0.13 0.21 -0.55 8.53 8.52 4paxA1 ASN 987 HA -0.03 0.36 0.48 -0.75 4.76 4.81 4paxA1 ASN 987 HB2 0.07 -0.14 0.13 -0.04 2.88 2.90 4paxA1 ASN 987 HB3 -0.46 0.07 0.03 -0.04 2.79 2.39 4paxA1 ASN 987 HD21 0.08 0.02 0.00 -0.04 7.03 7.10 4paxA1 ASN 987 HD22 0.16 -0.04 0.06 -0.04 7.74 7.89 4paxA1 GLU 988 H -0.23 0.48 0.34 -0.55 8.60 8.64 4paxA1 GLU 988 HA 0.14 0.27 0.94 -0.75 4.29 4.88 4paxA1 GLU 988 HB2 0.08 -0.12 0.09 -0.04 2.09 2.10 4paxA1 GLU 988 HB3 0.24 0.03 -0.02 -0.04 1.99 2.20 4paxA1 GLU 988 HG2 0.24 0.09 -0.08 -0.04 2.34 2.55 4paxA1 GLU 988 HG3 0.21 0.04 -0.29 -0.04 2.34 2.26 4paxA1 TYR 989 H 0.31 0.62 0.28 -0.55 8.29 8.95 4paxA1 TYR 989 HA -0.03 0.31 1.11 -0.75 4.56 5.20 4paxA1 TYR 989 HB2 0.17 -0.07 -0.02 -0.04 3.06 3.10 4paxA1 TYR 989 HB3 0.03 0.08 -0.04 -0.04 2.98 3.01 4paxA1 TYR 989 HD2 0.08 0.05 -0.23 -0.04 7.15 7.02 4paxA1 TYR 989 HE2 0.08 -0.05 -0.15 -0.04 6.85 6.69 4paxA1 ILE 990 H -0.03 0.57 0.26 -0.55 8.25 8.51 4paxA1 ILE 990 HA -0.22 0.49 1.08 -0.75 4.18 4.78 4paxA1 ILE 990 HB -0.27 -0.07 0.03 -0.04 1.89 1.54 4paxA1 ILE 990 HG12 -0.70 -0.00 -0.21 -0.04 1.49 0.54 4paxA1 ILE 990 HG13 -0.93 0.06 -0.40 -0.04 1.21 -0.10 4paxA1 ILE 990 HG23 -0.91 0.04 -0.29 -0.04 0.93 -0.28 4paxA1 ILE 990 HD13 -0.26 -0.05 -0.35 -0.04 0.88 0.18 4paxA1 VAL 991 H -0.16 0.43 0.26 -0.55 8.24 8.22 4paxA1 VAL 991 HA -0.06 0.22 0.91 -0.75 4.13 4.45 4paxA1 VAL 991 HB -0.08 -0.02 0.11 -0.04 2.12 2.08 4paxA1 VAL 991 HG13 -0.05 0.04 -0.17 -0.04 0.97 0.74 4paxA1 VAL 991 HG23 0.06 0.02 -0.09 -0.04 0.95 0.90 4paxA1 TYR 992 H 0.14 0.27 0.13 -0.55 8.29 8.28 4paxA1 TYR 992 HA -0.02 0.20 0.95 -0.75 4.56 4.94 4paxA1 TYR 992 HB2 0.01 0.01 0.02 -0.04 3.06 3.05 4paxA1 TYR 992 HB3 0.00 0.07 0.13 -0.04 2.98 3.14 4paxA1 TYR 992 HD2 0.01 0.10 -0.22 -0.04 7.15 7.00 4paxA1 TYR 992 HE2 0.03 0.01 -0.25 -0.04 6.85 6.60 4paxA1 ASP 993 H -0.03 0.18 -0.13 -0.55 8.40 7.87 4paxA1 ASP 993 HA 0.03 0.20 0.88 -0.75 4.63 4.99 4paxA1 ASP 993 HB2 0.06 0.08 -0.08 -0.04 2.71 2.72 4paxA1 ASP 993 HB3 -0.11 -0.02 0.11 -0.04 2.70 2.63 4paxA1 VAL 994 H 0.01 0.23 0.09 -0.55 8.24 8.01 4paxA1 VAL 994 HA -0.02 0.09 0.30 -0.75 4.13 3.75 4paxA1 VAL 994 HB 0.00 -0.04 0.15 -0.04 2.12 2.19 4paxA1 VAL 994 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 4paxA1 VAL 994 HG23 -0.02 0.03 0.09 -0.04 0.95 1.01 4paxA1 ALA 995 H 0.00 -0.02 -0.47 -0.55 8.40 7.36 4paxA1 ALA 995 HA 0.08 0.23 0.62 -0.75 4.34 4.52 4paxA1 ALA 995 HB3 0.23 0.06 0.06 -0.04 1.41 1.71 4paxA1 GLN 996 H -0.22 0.47 -0.20 -0.55 8.47 7.97 4paxA1 GLN 996 HA -0.85 0.14 0.63 -0.75 4.36 3.53 4paxA1 GLN 996 HB2 -0.25 0.03 0.11 -0.04 2.15 2.00 4paxA1 GLN 996 HB3 -0.32 0.04 0.21 -0.04 2.02 1.90 4paxA1 GLN 996 HG2 -1.67 0.03 0.05 -0.04 2.40 0.76 4paxA1 GLN 996 HG3 -0.66 -0.13 0.03 -0.04 2.39 1.59 4paxA1 GLN 996 HE21 0.02 0.31 0.15 -0.04 6.97 7.40 4paxA1 GLN 996 HE22 -0.18 0.38 0.18 -0.04 7.69 8.03 4paxA1 VAL 997 H -0.01 0.25 -0.58 -0.55 8.24 7.35 4paxA1 VAL 997 HA -0.20 0.29 0.87 -0.75 4.13 4.34 4paxA1 VAL 997 HB -0.14 0.01 -0.12 -0.04 2.12 1.82 4paxA1 VAL 997 HG13 0.06 0.01 -0.17 -0.04 0.97 0.83 4paxA1 VAL 997 HG23 0.02 -0.04 -0.26 -0.04 0.95 0.63 4paxA1 ASN 998 H -0.39 0.59 0.15 -0.55 8.53 8.34 4paxA1 ASN 998 HA -0.21 0.12 0.67 -0.75 4.76 4.58 4paxA1 ASN 998 HB2 -1.12 0.09 -0.12 -0.04 2.88 1.68 4paxA1 ASN 998 HB3 -0.76 -0.04 0.12 -0.04 2.79 2.07 4paxA1 ASN 998 HD21 -0.11 -0.05 -0.04 -0.04 7.03 6.79 4paxA1 ASN 998 HD22 -0.26 -0.00 -0.05 -0.04 7.74 7.39 4paxA1 LEU 999 H -0.09 0.16 0.05 -0.55 8.37 7.94 4paxA1 LEU 999 HA -0.04 -0.02 0.61 -0.75 4.35 4.14 4paxA1 LEU 999 HB2 -0.02 -0.01 0.04 -0.04 1.64 1.61 4paxA1 LEU 999 HB3 0.02 0.02 -0.06 -0.04 1.64 1.58 4paxA1 LEU 999 HG -0.02 0.00 -0.02 -0.04 1.64 1.56 4paxA1 LEU 999 HD13 0.00 0.01 -0.09 -0.04 0.93 0.81 4paxA1 LEU 999 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.76 4paxA1 LYS 1000 H -0.04 0.49 0.50 -0.55 8.42 8.81 4paxA1 LYS 1000 HA -0.24 0.29 1.13 -0.75 4.32 4.74 4paxA1 LYS 1000 HB2 -0.06 0.05 0.15 -0.04 1.87 1.97 4paxA1 LYS 1000 HB3 -0.65 -0.08 -0.00 -0.04 1.79 1.02 4paxA1 LYS 1000 HG2 -0.15 0.07 -0.10 -0.04 1.46 1.24 4paxA1 LYS 1000 HG3 -0.09 -0.03 -0.07 -0.04 1.46 1.24 4paxA1 LYS 1000 HD2 -0.22 -0.08 -0.01 -0.04 1.69 1.35 4paxA1 LYS 1000 HD3 -0.18 0.15 -0.05 -0.04 1.68 1.55 4paxA1 LYS 1000 HE2 -0.16 0.04 -0.07 -0.04 2.99 2.76 4paxA1 LYS 1000 HE3 -0.09 -0.01 -0.05 -0.04 2.99 2.80 4paxA1 TYR 1001 H 0.12 0.40 0.41 -0.55 8.29 8.67 4paxA1 TYR 1001 HA 0.09 0.36 1.25 -0.75 4.56 5.51 4paxA1 TYR 1001 HB2 0.06 -0.05 0.01 -0.04 3.06 3.04 4paxA1 TYR 1001 HB3 0.08 -0.01 0.01 -0.04 2.98 3.02 4paxA1 TYR 1001 HD2 0.00 0.00 -0.13 -0.04 7.15 6.98 4paxA1 TYR 1001 HE2 -0.01 -0.02 -0.11 -0.04 6.85 6.66 4paxA1 LEU 1002 H 0.30 0.61 0.35 -0.55 8.37 9.09 4paxA1 LEU 1002 HA 0.22 0.20 0.88 -0.75 4.35 4.90 4paxA1 LEU 1002 HB2 0.15 0.00 -0.12 -0.04 1.64 1.64 4paxA1 LEU 1002 HB3 0.24 -0.09 0.06 -0.04 1.64 1.81 4paxA1 LEU 1002 HG 0.07 0.02 -0.09 -0.04 1.64 1.61 4paxA1 LEU 1002 HD13 -0.06 -0.00 -0.14 -0.04 0.93 0.69 4paxA1 LEU 1002 HD23 -0.11 0.01 -0.21 -0.04 0.89 0.55 4paxA1 LEU 1003 H 0.20 0.84 0.34 -0.55 8.37 9.20 4paxA1 LEU 1003 HA 0.15 0.21 1.21 -0.75 4.35 5.16 4paxA1 LEU 1003 HB2 0.16 0.03 0.05 -0.04 1.64 1.84 4paxA1 LEU 1003 HB3 0.07 0.02 -0.11 -0.04 1.64 1.58 4paxA1 LEU 1003 HG 0.09 -0.03 -0.05 -0.04 1.64 1.61 4paxA1 LEU 1003 HD13 0.24 -0.02 -0.36 -0.04 0.93 0.75 4paxA1 LEU 1003 HD23 0.23 0.00 -0.15 -0.04 0.89 0.93 4paxA1 LYS 1004 H 0.08 0.76 0.35 -0.55 8.42 9.05 4paxA1 LYS 1004 HA 0.06 0.22 0.83 -0.75 4.32 4.67 4paxA1 LYS 1004 HB2 0.27 -0.01 0.01 -0.04 1.87 2.10 4paxA1 LYS 1004 HB3 0.08 -0.18 0.19 -0.04 1.79 1.83 4paxA1 LYS 1004 HG2 0.07 -0.02 -0.11 -0.04 1.46 1.36 4paxA1 LYS 1004 HG3 0.06 0.10 -0.02 -0.04 1.46 1.57 4paxA1 LYS 1004 HD2 0.25 -0.02 -0.12 -0.04 1.69 1.76 4paxA1 LYS 1004 HD3 0.14 -0.04 -0.12 -0.04 1.68 1.62 4paxA1 LYS 1004 HE2 0.06 -0.00 -0.10 -0.04 2.99 2.90 4paxA1 LYS 1004 HE3 0.04 0.04 -0.11 -0.04 2.99 2.91 4paxA1 LEU 1005 H 0.05 0.85 0.35 -0.55 8.37 9.08 4paxA1 LEU 1005 HA -0.03 0.13 1.14 -0.75 4.35 4.84 4paxA1 LEU 1005 HB2 0.05 0.02 -0.02 -0.04 1.64 1.65 4paxA1 LEU 1005 HB3 -0.26 0.01 -0.13 -0.04 1.64 1.22 4paxA1 LEU 1005 HG -0.04 -0.01 -0.35 -0.04 1.64 1.20 4paxA1 LEU 1005 HD13 -0.29 0.01 -0.19 -0.04 0.93 0.41 4paxA1 LEU 1005 HD23 -0.14 -0.01 -0.21 -0.04 0.89 0.49 4paxA1 LYS 1006 H -0.05 0.69 0.33 -0.55 8.42 8.83 4paxA1 LYS 1006 HA 0.12 0.23 0.87 -0.75 4.32 4.79 4paxA1 LYS 1006 HB2 0.03 -0.01 -0.04 -0.04 1.87 1.81 4paxA1 LYS 1006 HB3 0.00 0.00 0.16 -0.04 1.79 1.91 4paxA1 LYS 1006 HG2 0.03 -0.03 -0.10 -0.04 1.46 1.31 4paxA1 LYS 1006 HG3 0.04 -0.03 -0.41 -0.04 1.46 1.02 4paxA1 LYS 1006 HD2 0.09 0.11 -0.15 -0.04 1.69 1.69 4paxA1 LYS 1006 HD3 0.05 -0.04 -0.09 -0.04 1.68 1.56 4paxA1 LYS 1006 HE2 0.06 0.01 -0.16 -0.04 2.99 2.87 4paxA1 LYS 1006 HE3 0.05 0.02 -0.07 -0.04 2.99 2.96 4paxA1 PHE 1007 H 0.39 0.73 0.23 -0.55 8.34 9.14 4paxA1 PHE 1007 HA -0.18 0.20 0.67 -0.75 4.62 4.56 4paxA1 PHE 1007 HB2 -0.02 0.05 0.21 -0.04 3.15 3.35 4paxA1 PHE 1007 HB3 -0.62 -0.02 -0.09 -0.04 3.06 2.29 4paxA1 PHE 1007 HD2 -0.83 0.09 -0.08 -0.04 7.28 6.42 4paxA1 PHE 1007 HE2 -0.35 -0.03 -0.12 -0.04 7.38 6.83 4paxA1 PHE 1007 HZ -0.20 0.02 -0.02 -0.04 7.32 7.08 4paxA1 ASN 1008 H -0.03 0.30 -0.02 -0.55 8.53 8.24 4paxA1 ASN 1008 HA 0.10 0.17 0.79 -0.75 4.76 5.06 4paxA1 ASN 1008 HB2 0.03 0.02 -0.06 -0.04 2.88 2.82 4paxA1 ASN 1008 HB3 0.02 -0.10 0.07 -0.04 2.79 2.74 4paxA1 ASN 1008 HD21 0.04 0.01 -0.19 -0.04 7.03 6.85 4paxA1 ASN 1008 HD22 0.03 -0.10 -0.13 -0.04 7.74 7.50 4paxA1 TYR 1009 H 0.32 0.22 0.07 -0.55 8.29 8.35 4paxA1 TYR 1009 HA 0.17 0.13 0.75 -0.75 4.56 4.85 4paxA1 TYR 1009 HB2 0.05 -0.05 0.06 -0.04 3.06 3.08 4paxA1 TYR 1009 HB3 0.07 0.10 -0.07 -0.04 2.98 3.05 4paxA1 TYR 1009 HD2 0.09 0.14 -0.07 -0.04 7.15 7.28 4paxA1 TYR 1009 HE2 0.01 0.04 -0.17 -0.04 6.85 6.68 4paxA1 LYS 1010 H 0.16 0.39 0.11 -0.55 8.42 8.52 4paxA1 LYS 1010 HA 0.07 -0.04 0.44 -0.75 4.32 4.03 4paxA1 LYS 1010 HB2 0.07 0.05 0.08 -0.04 1.87 2.03 4paxA1 LYS 1010 HB3 0.04 -0.03 -0.01 -0.04 1.79 1.75 4paxA1 LYS 1010 HG2 0.03 -0.03 -0.16 -0.04 1.46 1.25 4paxA1 LYS 1010 HG3 0.04 0.05 -0.60 -0.04 1.46 0.91 4paxA1 LYS 1010 HD2 -0.04 0.20 -0.23 -0.04 1.69 1.58 4paxA1 LYS 1010 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 4paxA1 LYS 1010 HE2 -0.04 -0.03 -0.22 -0.04 2.99 2.66 4paxA1 LYS 1010 HE3 -0.04 0.02 -0.09 -0.04 2.99 2.84 4paxA1 THR 1011 H 0.06 0.10 0.10 -0.55 8.28 7.99 4paxA1 THR 1011 HA 0.05 0.25 0.71 -0.75 4.39 4.65 4paxA1 THR 1011 HB 0.03 -0.02 0.04 -0.04 4.32 4.34 4paxA1 THR 1011 HG23 0.06 0.02 -0.23 -0.04 1.22 1.04