============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 8 0.840 48.746 -33.008 25.163 -99.200 -91.000 PHE 11 1.000 37.189 -37.347 25.616 -99.200 -91.000 TRP 24 1.040 43.789 -32.000 33.812 -99.200 -91.000 TRP6 24 1.020 41.513 -31.468 34.140 -99.200 -91.000 TYR 26 0.840 50.723 -30.401 36.748 -99.200 -91.000 HIS 32 0.900 48.109 -23.384 46.181 -99.200 -91.000 PHE 34 1.000 45.219 -29.426 37.262 -99.200 -91.000 TYR 35 0.840 42.921 -20.393 38.054 -99.200 -91.000 TYR 37 0.840 42.266 -19.532 31.724 -99.200 -91.000 TYR 38 0.840 33.909 -21.927 29.886 -99.200 -91.000 TYR 49 0.840 40.390 -18.366 25.806 -99.200 -91.000 TYR 59 0.840 41.160 -38.774 35.902 -99.200 -91.000 TRP 60 1.040 36.890 -36.848 35.524 -99.200 -91.000 TRP6 60 1.020 34.569 -36.408 35.462 -99.200 -91.000 HIS 61 0.900 35.295 -28.635 35.052 -99.200 -91.000 HIS 65 0.900 25.128 -23.975 33.770 -99.200 -91.000 TYR 72 0.840 31.307 -22.880 23.740 -99.200 -91.000 PHE 79 1.000 44.869 -22.292 40.978 -99.200 -91.000 PHE 87 1.000 46.713 -19.509 29.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n1gD1 GLU 710 HA -0.01 -0.10 0.19 -0.75 4.29 3.61 3n1gD1 GLU 710 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 3n1gD1 GLU 710 HB3 -0.01 0.07 -0.09 -0.04 1.99 1.92 3n1gD1 GLU 710 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 3n1gD1 GLU 710 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 3n1gD1 ARG 711 H -0.01 0.04 -0.02 -0.55 8.46 7.91 3n1gD1 ARG 711 HA -0.03 -0.02 0.20 -0.75 4.34 3.73 3n1gD1 ARG 711 HB2 -0.02 -0.06 -0.06 -0.04 1.90 1.72 3n1gD1 ARG 711 HB3 -0.03 0.24 -0.21 -0.04 1.80 1.77 3n1gD1 ARG 711 HG2 -0.02 -0.11 -0.49 -0.04 1.67 1.02 3n1gD1 ARG 711 HG3 -0.02 -0.04 -0.14 -0.04 1.67 1.44 3n1gD1 ARG 711 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.12 3n1gD1 ARG 711 HD3 -0.03 -0.00 0.03 -0.04 3.22 3.18 3n1gD1 PRO 712 HA 0.01 0.06 0.50 -0.51 4.44 4.50 3n1gD1 PRO 712 HB2 -0.01 -0.00 -0.19 -0.04 2.28 2.04 3n1gD1 PRO 712 HB3 0.03 0.04 -0.00 -0.04 2.02 2.05 3n1gD1 PRO 712 HG2 -0.09 -0.01 -0.22 -0.04 2.03 1.67 3n1gD1 PRO 712 HG3 -0.09 0.06 -0.12 -0.04 2.03 1.84 3n1gD1 PRO 712 HD2 -0.04 0.08 -0.38 -0.04 3.68 3.31 3n1gD1 PRO 712 HD3 -0.06 0.05 0.00 -0.04 3.65 3.60 3n1gD1 VAL 713 H 0.04 0.07 0.12 -0.55 8.24 7.91 3n1gD1 VAL 713 HA 0.01 0.20 0.85 -0.75 4.13 4.43 3n1gD1 VAL 713 HB 0.02 -0.03 0.06 -0.04 2.12 2.14 3n1gD1 VAL 713 HG13 0.01 0.03 -0.04 -0.04 0.97 0.93 3n1gD1 VAL 713 HG23 0.03 -0.10 0.17 -0.04 0.95 1.01 3n1gD1 ALA 714 H 0.06 0.06 0.17 -0.55 8.40 8.14 3n1gD1 ALA 714 HA 0.08 0.05 0.49 -0.75 4.34 4.21 3n1gD1 ALA 714 HB3 0.09 0.02 0.12 -0.04 1.41 1.60 3n1gD1 GLY 715 H 0.12 0.10 0.14 -0.55 8.43 8.25 3n1gD1 GLY 715 HA2 0.11 0.05 0.81 -0.51 4.01 4.47 3n1gD1 GLY 715 HA3 0.09 0.26 0.31 -0.51 4.01 4.16 3n1gD1 PRO 716 HA 0.44 0.15 0.58 -0.51 4.44 5.10 3n1gD1 PRO 716 HB2 -0.03 -0.05 -0.25 -0.04 2.28 1.90 3n1gD1 PRO 716 HB3 0.04 0.03 -0.13 -0.04 2.02 1.92 3n1gD1 PRO 716 HG2 -0.18 0.01 -0.26 -0.04 2.03 1.56 3n1gD1 PRO 716 HG3 0.08 0.06 -0.17 -0.04 2.03 1.97 3n1gD1 PRO 716 HD2 0.05 0.22 0.03 -0.04 3.68 3.94 3n1gD1 PRO 716 HD3 0.02 0.00 0.13 -0.04 3.65 3.77 3n1gD1 TYR 717 H 0.39 0.56 0.31 -0.55 8.29 9.00 3n1gD1 TYR 717 HA 0.14 0.07 0.89 -0.75 4.56 4.90 3n1gD1 TYR 717 HB2 0.13 0.07 0.02 -0.04 3.06 3.24 3n1gD1 TYR 717 HB3 0.15 -0.01 0.18 -0.04 2.98 3.26 3n1gD1 TYR 717 HD2 0.11 -0.06 -0.08 -0.04 7.15 7.08 3n1gD1 TYR 717 HE2 0.08 -0.02 -0.04 -0.04 6.85 6.82 3n1gD1 ILE 718 H -0.28 0.14 0.10 -0.55 8.25 7.66 3n1gD1 ILE 718 HA 0.18 0.14 0.66 -0.75 4.18 4.40 3n1gD1 ILE 718 HB -0.12 -0.00 0.07 -0.04 1.89 1.80 3n1gD1 ILE 718 HG12 0.12 0.02 -0.15 -0.04 1.49 1.43 3n1gD1 ILE 718 HG13 0.01 -0.08 -0.08 -0.04 1.21 1.01 3n1gD1 ILE 718 HG23 0.09 0.01 -0.16 -0.04 0.93 0.82 3n1gD1 ILE 718 HD13 0.03 0.04 -0.12 -0.04 0.88 0.78 3n1gD1 THR 719 H 0.20 0.47 0.37 -0.55 8.28 8.77 3n1gD1 THR 719 HA 0.17 0.15 0.61 -0.75 4.39 4.56 3n1gD1 THR 719 HB 0.20 -0.02 0.03 -0.04 4.32 4.49 3n1gD1 THR 719 HG23 0.32 0.03 -0.05 -0.04 1.22 1.47 3n1gD1 PHE 720 H 0.21 0.27 0.07 -0.55 8.34 8.34 3n1gD1 PHE 720 HA 0.05 0.14 0.73 -0.75 4.62 4.79 3n1gD1 PHE 720 HB2 0.05 0.12 -0.23 -0.04 3.15 3.05 3n1gD1 PHE 720 HB3 0.06 -0.12 -0.01 -0.04 3.06 2.95 3n1gD1 PHE 720 HD2 0.04 -0.05 -0.17 -0.04 7.28 7.06 3n1gD1 PHE 720 HE2 -0.00 -0.02 -0.15 -0.04 7.38 7.17 3n1gD1 PHE 720 HZ -0.02 -0.00 -0.13 -0.04 7.32 7.13 3n1gD1 THR 721 H -0.44 0.30 0.18 -0.55 8.28 7.77 3n1gD1 THR 721 HA -0.28 0.34 0.63 -0.75 4.39 4.33 3n1gD1 THR 721 HB -0.09 -0.00 -0.03 -0.04 4.32 4.16 3n1gD1 THR 721 HG23 0.00 -0.02 -0.16 -0.04 1.22 1.00 3n1gD1 ASP 722 H -0.25 0.61 0.25 -0.55 8.40 8.46 3n1gD1 ASP 722 HA -0.18 0.05 0.45 -0.75 4.63 4.20 3n1gD1 ASP 722 HB2 -0.54 0.08 -0.14 -0.04 2.71 2.06 3n1gD1 ASP 722 HB3 -0.00 -0.03 -0.07 -0.04 2.70 2.56 3n1gD1 ALA 723 H -0.04 0.16 0.17 -0.55 8.40 8.14 3n1gD1 ALA 723 HA -0.02 0.06 0.73 -0.75 4.34 4.36 3n1gD1 ALA 723 HB3 -0.00 0.12 0.19 -0.04 1.41 1.67 3n1gD1 VAL 724 H -0.01 0.45 0.33 -0.55 8.24 8.46 3n1gD1 VAL 724 HA 0.02 0.22 0.94 -0.75 4.13 4.55 3n1gD1 VAL 724 HB 0.01 0.02 0.04 -0.04 2.12 2.15 3n1gD1 VAL 724 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 3n1gD1 VAL 724 HG23 -0.01 -0.02 -0.18 -0.04 0.95 0.69 3n1gD1 ASN 725 H -0.01 0.27 0.28 -0.55 8.53 8.52 3n1gD1 ASN 725 HA 0.00 0.21 0.38 -0.75 4.76 4.60 3n1gD1 ASN 725 HB2 -0.00 -0.12 0.23 -0.04 2.88 2.95 3n1gD1 ASN 725 HB3 -0.00 0.22 0.09 -0.04 2.79 3.05 3n1gD1 ASN 725 HD21 -0.03 0.02 -0.09 -0.04 7.03 6.89 3n1gD1 ASN 725 HD22 -0.01 0.11 -0.10 -0.04 7.74 7.70 3n1gD1 GLU 726 H 0.00 0.21 0.12 -0.55 8.60 8.39 3n1gD1 GLU 726 HA 0.02 0.13 0.42 -0.75 4.29 4.09 3n1gD1 GLU 726 HB2 0.02 0.04 -0.02 -0.04 2.09 2.09 3n1gD1 GLU 726 HB3 0.01 0.08 -0.14 -0.04 1.99 1.90 3n1gD1 GLU 726 HG2 0.02 0.07 -0.20 -0.04 2.34 2.18 3n1gD1 GLU 726 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.29 3n1gD1 THR 727 H -0.02 -0.05 -0.29 -0.55 8.28 7.37 3n1gD1 THR 727 HA -0.00 0.37 0.73 -0.75 4.39 4.74 3n1gD1 THR 727 HB -0.00 -0.05 0.19 -0.04 4.32 4.42 3n1gD1 THR 727 HG23 0.03 0.03 -0.19 -0.04 1.22 1.04 3n1gD1 THR 728 H -0.05 0.18 -0.08 -0.55 8.28 7.78 3n1gD1 THR 728 HA -0.16 0.51 1.05 -0.75 4.39 5.03 3n1gD1 THR 728 HB -0.05 -0.15 -0.00 -0.04 4.32 4.07 3n1gD1 THR 728 HG23 -0.10 0.04 -0.20 -0.04 1.22 0.91 3n1gD1 ILE 729 H -0.17 0.64 0.28 -0.55 8.25 8.45 3n1gD1 ILE 729 HA -0.04 0.09 0.91 -0.75 4.18 4.38 3n1gD1 ILE 729 HB -0.15 -0.00 -0.01 -0.04 1.89 1.69 3n1gD1 ILE 729 HG12 -0.02 0.01 -0.29 -0.04 1.49 1.15 3n1gD1 ILE 729 HG13 -0.07 -0.07 -0.50 -0.04 1.21 0.53 3n1gD1 ILE 729 HG23 -0.04 0.00 -0.36 -0.04 0.93 0.49 3n1gD1 ILE 729 HD13 0.00 0.00 -0.32 -0.04 0.88 0.53 3n1gD1 MET 730 H 0.02 0.66 0.29 -0.55 8.47 8.89 3n1gD1 MET 730 HA 0.09 0.20 1.09 -0.75 4.52 5.14 3n1gD1 MET 730 HB2 0.13 -0.07 -0.01 -0.04 2.15 2.15 3n1gD1 MET 730 HB3 0.19 0.04 0.07 -0.04 2.03 2.29 3n1gD1 MET 730 HG2 0.36 -0.02 -0.35 -0.04 2.63 2.58 3n1gD1 MET 730 HG3 0.36 0.08 0.00 -0.04 2.56 2.96 3n1gD1 MET 730 HE3 0.08 -0.01 -0.10 -0.04 2.10 2.03 3n1gD1 LEU 731 H 0.26 0.75 0.43 -0.55 8.37 9.26 3n1gD1 LEU 731 HA 0.28 0.24 0.67 -0.75 4.35 4.79 3n1gD1 LEU 731 HB2 0.27 0.08 0.15 -0.04 1.64 2.10 3n1gD1 LEU 731 HB3 0.13 -0.01 0.06 -0.04 1.64 1.78 3n1gD1 LEU 731 HG 0.16 0.01 -0.16 -0.04 1.64 1.60 3n1gD1 LEU 731 HD13 0.23 0.03 -0.16 -0.04 0.93 0.99 3n1gD1 LEU 731 HD23 0.42 -0.02 -0.28 -0.04 0.89 0.97 3n1gD1 LYS 732 H 0.38 0.50 0.36 -0.55 8.42 9.10 3n1gD1 LYS 732 HA 0.05 0.24 1.04 -0.75 4.32 4.90 3n1gD1 LYS 732 HB2 0.22 -0.10 0.06 -0.04 1.87 2.00 3n1gD1 LYS 732 HB3 0.10 0.13 0.14 -0.04 1.79 2.12 3n1gD1 LYS 732 HG2 0.07 0.04 -0.00 -0.04 1.46 1.52 3n1gD1 LYS 732 HG3 0.18 -0.09 -0.29 -0.04 1.46 1.22 3n1gD1 LYS 732 HD2 -0.24 -0.02 -0.08 -0.04 1.69 1.31 3n1gD1 LYS 732 HD3 -0.02 0.04 -0.04 -0.04 1.68 1.62 3n1gD1 LYS 732 HE2 -0.40 -0.01 -0.08 -0.04 2.99 2.47 3n1gD1 LYS 732 HE3 -0.49 -0.02 -0.12 -0.04 2.99 2.32 3n1gD1 TRP 733 H -0.38 0.74 0.32 -0.55 7.97 8.10 3n1gD1 TRP 733 HA 0.11 0.06 0.98 -0.75 4.62 5.01 3n1gD1 TRP 733 HB2 0.03 -0.01 -0.16 -0.04 3.23 3.06 3n1gD1 TRP 733 HB3 0.01 -0.03 -0.34 -0.04 3.23 2.82 3n1gD1 TRP 733 HD1 -0.13 -0.04 -0.47 -0.04 7.22 6.55 3n1gD1 TRP 733 HE1 -1.34 0.16 -0.15 -0.04 10.20 8.83 3n1gD1 TRP 733 HE3 0.03 -0.06 -0.55 -0.04 7.59 6.98 3n1gD1 TRP 733 HZ2 -0.38 0.08 -0.37 -0.04 7.44 6.72 3n1gD1 TRP 733 HZ3 0.06 -0.01 -0.38 -0.04 7.13 6.76 3n1gD1 TRP 733 HH2 -0.15 0.04 -0.40 -0.04 7.19 6.63 3n1gD1 MET 734 H 0.40 0.55 0.35 -0.55 8.47 9.21 3n1gD1 MET 734 HA 0.17 0.20 0.96 -0.75 4.52 5.09 3n1gD1 MET 734 HB2 0.13 0.03 0.05 -0.04 2.15 2.32 3n1gD1 MET 734 HB3 0.14 0.01 0.03 -0.04 2.03 2.17 3n1gD1 MET 734 HG2 0.37 0.12 0.20 -0.04 2.63 3.29 3n1gD1 MET 734 HG3 0.25 -0.03 0.03 -0.04 2.56 2.76 3n1gD1 MET 734 HE3 0.03 0.00 -0.05 -0.04 2.10 2.05 3n1gD1 TYR 735 H 0.31 0.30 0.16 -0.55 8.29 8.51 3n1gD1 TYR 735 HA 0.23 0.15 0.79 -0.75 4.56 4.98 3n1gD1 TYR 735 HB2 0.47 -0.03 -0.18 -0.04 3.06 3.29 3n1gD1 TYR 735 HB3 0.46 0.06 -0.03 -0.04 2.98 3.43 3n1gD1 TYR 735 HD2 0.26 0.04 -0.22 -0.04 7.15 7.19 3n1gD1 TYR 735 HE2 0.04 0.10 -0.12 -0.04 6.85 6.82 3n1gD1 ILE 736 H -0.46 0.22 0.01 -0.55 8.25 7.46 3n1gD1 ILE 736 HA -0.17 0.23 0.91 -0.75 4.18 4.40 3n1gD1 ILE 736 HB -0.17 0.01 0.17 -0.04 1.89 1.87 3n1gD1 ILE 736 HG12 -0.04 0.04 -0.11 -0.04 1.49 1.34 3n1gD1 ILE 736 HG13 -0.02 -0.07 -0.20 -0.04 1.21 0.88 3n1gD1 ILE 736 HG23 -0.09 -0.01 -0.06 -0.04 0.93 0.73 3n1gD1 ILE 736 HD13 -0.02 0.00 -0.03 -0.04 0.88 0.79 3n1gD1 PRO 737 HA -0.16 0.11 0.17 -0.51 4.44 4.04 3n1gD1 PRO 737 HB2 -0.00 0.01 0.08 -0.04 2.28 2.33 3n1gD1 PRO 737 HB3 0.07 0.02 0.07 -0.04 2.02 2.14 3n1gD1 PRO 737 HG2 0.07 0.03 0.06 -0.04 2.03 2.14 3n1gD1 PRO 737 HG3 0.19 0.05 -0.02 -0.04 2.03 2.21 3n1gD1 PRO 737 HD2 -0.06 0.06 0.18 -0.04 3.68 3.81 3n1gD1 PRO 737 HD3 -0.08 0.56 0.09 -0.04 3.65 4.18 3n1gD1 THR 743 HA 0.00 -0.07 0.24 -0.75 4.39 3.81 3n1gD1 THR 743 HB -0.03 0.02 0.01 -0.04 4.32 4.29 3n1gD1 THR 743 HG23 0.00 0.02 0.04 -0.04 1.22 1.24 3n1gD1 PRO 744 HA 0.01 0.11 0.43 -0.51 4.44 4.48 3n1gD1 PRO 744 HB2 0.03 0.03 -0.07 -0.04 2.28 2.23 3n1gD1 PRO 744 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 3n1gD1 PRO 744 HG2 0.02 -0.01 0.05 -0.04 2.03 2.05 3n1gD1 PRO 744 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 3n1gD1 PRO 744 HD2 0.03 0.04 0.16 -0.04 3.68 3.88 3n1gD1 PRO 744 HD3 0.01 0.12 0.16 -0.04 3.65 3.90 3n1gD1 ILE 745 H -0.03 0.09 0.15 -0.55 8.25 7.91 3n1gD1 ILE 745 HA -0.26 0.17 0.73 -0.75 4.18 4.06 3n1gD1 ILE 745 HB -0.54 0.03 0.26 -0.04 1.89 1.59 3n1gD1 ILE 745 HG12 -0.07 -0.01 0.11 -0.04 1.49 1.48 3n1gD1 ILE 745 HG13 -0.32 -0.08 -0.18 -0.04 1.21 0.60 3n1gD1 ILE 745 HG23 -0.11 0.01 -0.01 -0.04 0.93 0.78 3n1gD1 ILE 745 HD13 -0.77 0.05 -0.00 -0.04 0.88 0.12 3n1gD1 HIS 746 H -0.58 0.81 0.55 -0.55 8.41 8.64 3n1gD1 HIS 746 HA -0.28 0.09 0.68 -0.75 4.63 4.37 3n1gD1 HIS 746 HB2 -0.85 0.07 -0.06 -0.04 3.26 2.38 3n1gD1 HIS 746 HB3 -0.25 -0.04 -0.01 -0.04 3.20 2.85 3n1gD1 HIS 746 HD2 0.07 0.04 -0.16 -0.04 6.97 6.88 3n1gD1 HIS 746 HE1 -0.05 0.06 -0.00 -0.04 7.75 7.72 3n1gD1 GLY 747 H -1.06 0.29 0.22 -0.55 8.43 7.34 3n1gD1 GLY 747 HA2 -0.46 -0.07 0.10 -0.51 4.01 3.07 3n1gD1 GLY 747 HA3 -0.42 0.18 0.60 -0.51 4.01 3.86 3n1gD1 PHE 748 H 0.01 0.70 0.29 -0.55 8.34 8.78 3n1gD1 PHE 748 HA -0.21 0.19 1.12 -0.75 4.62 4.97 3n1gD1 PHE 748 HB2 -0.30 -0.09 -0.04 -0.04 3.15 2.68 3n1gD1 PHE 748 HB3 -0.45 0.09 -0.00 -0.04 3.06 2.65 3n1gD1 PHE 748 HD2 -0.17 0.07 -0.21 -0.04 7.28 6.93 3n1gD1 PHE 748 HE2 -0.14 0.03 -0.14 -0.04 7.38 7.08 3n1gD1 PHE 748 HZ 0.26 0.02 -0.09 -0.04 7.32 7.46 3n1gD1 TYR 749 H 0.10 0.58 0.27 -0.55 8.29 8.69 3n1gD1 TYR 749 HA -0.10 0.30 1.02 -0.75 4.56 5.03 3n1gD1 TYR 749 HB2 0.05 -0.05 0.06 -0.04 3.06 3.08 3n1gD1 TYR 749 HB3 -0.51 0.02 -0.10 -0.04 2.98 2.35 3n1gD1 TYR 749 HD2 -0.12 0.04 -0.13 -0.04 7.15 6.90 3n1gD1 TYR 749 HE2 -0.46 -0.00 -0.16 -0.04 6.85 6.18 3n1gD1 ILE 750 H -0.04 0.73 0.28 -0.55 8.25 8.67 3n1gD1 ILE 750 HA 0.05 0.20 1.08 -0.75 4.18 4.75 3n1gD1 ILE 750 HB 0.04 -0.06 0.10 -0.04 1.89 1.93 3n1gD1 ILE 750 HG12 -0.07 -0.03 -0.20 -0.04 1.49 1.14 3n1gD1 ILE 750 HG13 -0.30 0.06 -0.22 -0.04 1.21 0.71 3n1gD1 ILE 750 HG23 0.18 -0.00 -0.25 -0.04 0.93 0.82 3n1gD1 ILE 750 HD13 -0.37 -0.01 -0.30 -0.04 0.88 0.15 3n1gD1 TYR 751 H 0.34 0.77 0.41 -0.55 8.29 9.26 3n1gD1 TYR 751 HA 0.09 0.38 0.96 -0.75 4.56 5.23 3n1gD1 TYR 751 HB2 -0.19 -0.05 0.06 -0.04 3.06 2.84 3n1gD1 TYR 751 HB3 -0.18 0.00 -0.03 -0.04 2.98 2.74 3n1gD1 TYR 751 HD2 0.03 0.08 -0.16 -0.04 7.15 7.06 3n1gD1 TYR 751 HE2 0.07 -0.00 -0.14 -0.04 6.85 6.74 3n1gD1 TYR 752 H 0.05 0.57 0.35 -0.55 8.29 8.71 3n1gD1 TYR 752 HA 0.29 0.45 0.91 -0.75 4.56 5.46 3n1gD1 TYR 752 HB2 0.09 -0.04 -0.03 -0.04 3.06 3.04 3n1gD1 TYR 752 HB3 0.10 0.03 -0.20 -0.04 2.98 2.87 3n1gD1 TYR 752 HD2 0.02 0.03 -0.30 -0.04 7.15 6.85 3n1gD1 TYR 752 HE2 0.01 0.02 -0.15 -0.04 6.85 6.68 3n1gD1 ARG 753 H 0.23 0.47 0.31 -0.55 8.46 8.91 3n1gD1 ARG 753 HA -0.05 0.24 0.85 -0.75 4.34 4.63 3n1gD1 ARG 753 HB2 -0.74 0.03 -0.36 -0.04 1.90 0.78 3n1gD1 ARG 753 HB3 -0.92 -0.04 -0.11 -0.04 1.80 0.70 3n1gD1 ARG 753 HG2 -0.28 0.20 -0.37 -0.04 1.67 1.19 3n1gD1 ARG 753 HG3 -0.27 -0.00 -0.09 -0.04 1.67 1.27 3n1gD1 ARG 753 HD2 -0.30 -0.12 -0.27 -0.04 3.22 2.49 3n1gD1 ARG 753 HD3 -0.92 -0.07 -0.29 -0.04 3.22 1.90 3n1gD1 PRO 754 HA -0.50 0.21 0.78 -0.51 4.44 4.41 3n1gD1 PRO 754 HB2 -0.13 -0.08 0.09 -0.04 2.28 2.12 3n1gD1 PRO 754 HB3 -0.24 0.04 0.15 -0.04 2.02 1.94 3n1gD1 PRO 754 HG2 -0.03 0.04 0.11 -0.04 2.03 2.12 3n1gD1 PRO 754 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 3n1gD1 PRO 754 HD2 -0.06 0.14 0.25 -0.04 3.68 3.97 3n1gD1 PRO 754 HD3 0.12 0.18 0.19 -0.04 3.65 4.11 3n1gD1 THR 755 H -0.25 0.65 0.23 -0.55 8.28 8.36 3n1gD1 THR 755 HA -0.09 0.12 0.32 -0.75 4.39 3.99 3n1gD1 THR 755 HB -0.11 -0.05 -0.03 -0.04 4.32 4.10 3n1gD1 THR 755 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.02 3n1gD1 ASP 756 H -0.13 0.04 -0.28 -0.55 8.40 7.48 3n1gD1 ASP 756 HA -0.06 0.07 0.38 -0.75 4.63 4.27 3n1gD1 ASP 756 HB2 -0.09 -0.02 0.01 -0.04 2.71 2.57 3n1gD1 ASP 756 HB3 -0.06 0.00 0.03 -0.04 2.70 2.63 3n1gD1 SER 757 H -0.11 0.58 -0.48 -0.55 8.46 7.91 3n1gD1 SER 757 HA -0.07 0.09 0.90 -0.75 4.49 4.65 3n1gD1 SER 757 HB2 -0.08 -0.01 0.04 -0.04 3.95 3.85 3n1gD1 SER 757 HB3 -0.13 0.20 0.09 -0.04 3.93 4.04 3n1gD1 ASP 758 H -0.05 0.14 0.10 -0.55 8.40 8.04 3n1gD1 ASP 758 HA -0.06 0.30 0.81 -0.75 4.63 4.93 3n1gD1 ASP 758 HB2 -0.03 -0.03 0.05 -0.04 2.71 2.66 3n1gD1 ASP 758 HB3 -0.02 -0.01 0.16 -0.04 2.70 2.78 3n1gD1 ASN 759 H -0.07 0.08 -0.12 -0.55 8.53 7.87 3n1gD1 ASN 759 HA -0.02 0.00 0.76 -0.75 4.76 4.75 3n1gD1 ASN 759 HB2 -0.03 0.00 0.06 -0.04 2.88 2.87 3n1gD1 ASN 759 HB3 -0.04 0.00 0.12 -0.04 2.79 2.83 3n1gD1 ASN 759 HD21 -0.01 0.04 -0.03 -0.04 7.03 6.99 3n1gD1 ASN 759 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.70 3n1gD1 ASP 760 H 0.01 0.26 0.13 -0.55 8.40 8.26 3n1gD1 ASP 760 HA 0.19 0.14 0.23 -0.75 4.63 4.43 3n1gD1 ASP 760 HB2 0.03 -0.01 0.08 -0.04 2.71 2.77 3n1gD1 ASP 760 HB3 0.04 0.06 0.05 -0.04 2.70 2.82 3n1gD1 SER 761 H 0.02 -0.03 -0.45 -0.55 8.46 7.45 3n1gD1 SER 761 HA 0.04 0.16 0.46 -0.75 4.49 4.40 3n1gD1 SER 761 HB2 -0.00 -0.03 -0.05 -0.04 3.95 3.83 3n1gD1 SER 761 HB3 0.00 0.06 0.08 -0.04 3.93 4.03 3n1gD1 ASP 762 H -0.03 0.42 -0.44 -0.55 8.40 7.80 3n1gD1 ASP 762 HA -0.04 0.15 0.61 -0.75 4.63 4.60 3n1gD1 ASP 762 HB2 -0.13 0.16 0.05 -0.04 2.71 2.75 3n1gD1 ASP 762 HB3 -0.11 -0.02 0.12 -0.04 2.70 2.66 3n1gD1 TYR 763 H 0.12 0.25 -0.33 -0.55 8.29 7.78 3n1gD1 TYR 763 HA -0.05 0.11 0.54 -0.75 4.56 4.40 3n1gD1 TYR 763 HB2 0.03 0.07 0.06 -0.04 3.06 3.18 3n1gD1 TYR 763 HB3 0.15 0.06 -0.10 -0.04 2.98 3.05 3n1gD1 TYR 763 HD2 -0.01 0.07 -0.14 -0.04 7.15 7.03 3n1gD1 TYR 763 HE2 -0.07 0.00 -0.25 -0.04 6.85 6.49 3n1gD1 LYS 764 H -0.28 0.65 0.43 -0.55 8.42 8.66 3n1gD1 LYS 764 HA -0.15 0.14 0.80 -0.75 4.32 4.36 3n1gD1 LYS 764 HB2 -1.09 0.03 0.15 -0.04 1.87 0.92 3n1gD1 LYS 764 HB3 -0.34 -0.06 0.12 -0.04 1.79 1.48 3n1gD1 LYS 764 HG2 -0.11 -0.01 0.05 -0.04 1.46 1.35 3n1gD1 LYS 764 HG3 -0.15 0.09 -0.01 -0.04 1.46 1.35 3n1gD1 LYS 764 HD2 -0.05 0.00 0.03 -0.04 1.69 1.63 3n1gD1 LYS 764 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 3n1gD1 LYS 764 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 3n1gD1 LYS 764 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 3n1gD1 LYS 765 H -0.16 0.22 0.16 -0.55 8.42 8.08 3n1gD1 LYS 765 HA -0.23 0.36 0.98 -0.75 4.32 4.68 3n1gD1 LYS 765 HB2 -0.55 0.05 -0.32 -0.04 1.87 1.00 3n1gD1 LYS 765 HB3 -0.30 -0.03 -0.02 -0.04 1.79 1.39 3n1gD1 LYS 765 HG2 -0.33 -0.03 -0.43 -0.04 1.46 0.63 3n1gD1 LYS 765 HG3 -0.79 -0.03 -0.21 -0.04 1.46 0.39 3n1gD1 LYS 765 HD2 -1.61 -0.02 -0.16 -0.04 1.69 -0.15 3n1gD1 LYS 765 HD3 -0.87 0.02 -0.16 -0.04 1.68 0.63 3n1gD1 LYS 765 HE2 -0.36 0.01 -0.10 -0.04 2.99 2.51 3n1gD1 LYS 765 HE3 -0.46 -0.03 -0.14 -0.04 2.99 2.32 3n1gD1 ASP 766 H 0.04 0.70 0.34 -0.55 8.40 8.92 3n1gD1 ASP 766 HA 0.05 0.16 0.94 -0.75 4.63 5.03 3n1gD1 ASP 766 HB2 0.11 -0.02 0.09 -0.04 2.71 2.85 3n1gD1 ASP 766 HB3 0.03 0.03 -0.03 -0.04 2.70 2.69 3n1gD1 MET 767 H 0.03 0.17 0.15 -0.55 8.47 8.27 3n1gD1 MET 767 HA 0.13 0.34 1.11 -0.75 4.52 5.35 3n1gD1 MET 767 HB2 0.18 -0.01 -0.01 -0.04 2.15 2.27 3n1gD1 MET 767 HB3 0.08 -0.05 0.11 -0.04 2.03 2.13 3n1gD1 MET 767 HG2 0.19 0.16 -0.01 -0.04 2.63 2.92 3n1gD1 MET 767 HG3 0.21 -0.03 -0.10 -0.04 2.56 2.60 3n1gD1 MET 767 HE3 0.08 -0.01 -0.07 -0.04 2.10 2.06 3n1gD1 VAL 768 H 0.04 0.59 0.30 -0.55 8.24 8.61 3n1gD1 VAL 768 HA -0.01 0.17 0.91 -0.75 4.13 4.44 3n1gD1 VAL 768 HB 0.01 -0.04 0.13 -0.04 2.12 2.17 3n1gD1 VAL 768 HG13 -0.44 0.01 -0.23 -0.04 0.97 0.27 3n1gD1 VAL 768 HG23 0.22 0.05 -0.14 -0.04 0.95 1.04 3n1gD1 GLU 769 H 0.03 0.09 0.17 -0.55 8.60 8.35 3n1gD1 GLU 769 HA -0.02 0.24 0.54 -0.75 4.29 4.30 3n1gD1 GLU 769 HB2 0.03 -0.04 0.13 -0.04 2.09 2.17 3n1gD1 GLU 769 HB3 0.01 -0.03 0.13 -0.04 1.99 2.06 3n1gD1 GLU 769 HG2 0.01 -0.02 0.10 -0.04 2.34 2.39 3n1gD1 GLU 769 HG3 -0.00 0.02 0.07 -0.04 2.34 2.39 3n1gD1 GLY 770 H -0.07 0.29 0.08 -0.55 8.43 8.19 3n1gD1 GLY 770 HA2 -0.19 0.07 0.18 -0.51 4.01 3.56 3n1gD1 GLY 770 HA3 -0.14 0.12 0.16 -0.51 4.01 3.65 3n1gD1 ASP 771 H 0.11 -0.03 -0.52 -0.55 8.40 7.41 3n1gD1 ASP 771 HA 0.17 0.22 0.71 -0.75 4.63 4.98 3n1gD1 ASP 771 HB2 0.09 0.01 0.10 -0.04 2.71 2.87 3n1gD1 ASP 771 HB3 0.07 -0.00 -0.00 -0.04 2.70 2.72 3n1gD1 LYS 772 H 0.27 0.30 -0.19 -0.55 8.42 8.25 3n1gD1 LYS 772 HA -0.05 0.06 0.54 -0.75 4.32 4.12 3n1gD1 LYS 772 HB2 0.29 0.08 -0.00 -0.04 1.87 2.20 3n1gD1 LYS 772 HB3 -0.22 0.04 0.14 -0.04 1.79 1.70 3n1gD1 LYS 772 HG2 0.07 -0.07 0.01 -0.04 1.46 1.43 3n1gD1 LYS 772 HG3 -0.02 -0.05 0.07 -0.04 1.46 1.43 3n1gD1 LYS 772 HD2 -0.28 0.04 0.05 -0.04 1.69 1.46 3n1gD1 LYS 772 HD3 -0.06 0.02 -0.15 -0.04 1.68 1.45 3n1gD1 LYS 772 HE2 -0.02 -0.07 0.01 -0.04 2.99 2.86 3n1gD1 LYS 772 HE3 -0.09 0.00 0.05 -0.04 2.99 2.91 3n1gD1 TYR 773 H -0.60 0.05 0.22 -0.55 8.29 7.41 3n1gD1 TYR 773 HA -1.59 0.20 0.70 -0.75 4.56 3.11 3n1gD1 TYR 773 HB2 -0.45 0.15 0.29 -0.04 3.06 3.01 3n1gD1 TYR 773 HB3 -0.22 0.08 -0.08 -0.04 2.98 2.72 3n1gD1 TYR 773 HD2 -0.09 0.03 -0.00 -0.04 7.15 7.05 3n1gD1 TYR 773 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.76 3n1gD1 TRP 774 H -1.00 0.14 0.24 -0.55 7.97 6.80 3n1gD1 TRP 774 HA -0.61 0.24 0.68 -0.75 4.62 4.18 3n1gD1 TRP 774 HB2 -0.20 0.09 0.17 -0.04 3.23 3.24 3n1gD1 TRP 774 HB3 -0.49 0.04 0.01 -0.04 3.23 2.76 3n1gD1 TRP 774 HD1 -1.86 -0.05 -0.07 -0.04 7.22 5.20 3n1gD1 TRP 774 HE1 -0.36 0.02 -0.01 -0.04 10.20 9.80 3n1gD1 TRP 774 HE3 -0.08 0.06 -0.20 -0.04 7.59 7.32 3n1gD1 TRP 774 HZ2 -0.10 0.01 -0.04 -0.04 7.44 7.27 3n1gD1 TRP 774 HZ3 -0.06 -0.02 -0.13 -0.04 7.13 6.87 3n1gD1 TRP 774 HH2 -0.06 -0.00 -0.05 -0.04 7.19 7.03 3n1gD1 HIS 775 H 0.41 0.66 0.39 -0.55 8.41 9.32 3n1gD1 HIS 775 HA -0.28 0.07 0.64 -0.75 4.63 4.31 3n1gD1 HIS 775 HB2 0.28 0.09 -0.29 -0.04 3.26 3.30 3n1gD1 HIS 775 HB3 0.39 -0.02 -0.21 -0.04 3.20 3.32 3n1gD1 HIS 775 HD2 0.03 -0.03 -0.29 -0.04 6.97 6.64 3n1gD1 HIS 775 HE1 -0.03 -0.01 0.03 -0.04 7.75 7.69 3n1gD1 SER 776 H -0.73 0.24 0.15 -0.55 8.46 7.57 3n1gD1 SER 776 HA -0.12 0.29 1.07 -0.75 4.49 4.97 3n1gD1 SER 776 HB2 -0.15 -0.03 0.03 -0.04 3.95 3.76 3n1gD1 SER 776 HB3 -0.11 0.01 -0.14 -0.04 3.93 3.65 3n1gD1 ILE 777 H -0.23 0.63 0.27 -0.55 8.25 8.36 3n1gD1 ILE 777 HA -0.32 0.11 0.79 -0.75 4.18 4.00 3n1gD1 ILE 777 HB -0.43 -0.07 0.08 -0.04 1.89 1.43 3n1gD1 ILE 777 HG12 -0.17 0.03 -0.14 -0.04 1.49 1.17 3n1gD1 ILE 777 HG13 -0.13 -0.05 -0.13 -0.04 1.21 0.86 3n1gD1 ILE 777 HG23 -1.34 0.03 -0.14 -0.04 0.93 -0.55 3n1gD1 ILE 777 HD13 -0.14 0.00 -0.18 -0.04 0.88 0.52 3n1gD1 SER 778 H -0.24 0.17 0.14 -0.55 8.46 7.98 3n1gD1 SER 778 HA -0.26 0.22 0.97 -0.75 4.49 4.67 3n1gD1 SER 778 HB2 -0.37 0.04 0.02 -0.04 3.95 3.60 3n1gD1 SER 778 HB3 -0.66 -0.08 0.09 -0.04 3.93 3.24 3n1gD1 HIS 779 H -0.36 0.05 0.16 -0.55 8.41 7.72 3n1gD1 HIS 779 HA -0.01 -0.01 0.38 -0.75 4.63 4.24 3n1gD1 HIS 779 HB2 0.01 0.14 0.04 -0.04 3.26 3.42 3n1gD1 HIS 779 HB3 0.01 0.00 0.19 -0.04 3.20 3.36 3n1gD1 HIS 779 HD2 -0.00 0.01 0.05 -0.04 6.97 6.99 3n1gD1 HIS 779 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 3n1gD1 LEU 780 H -0.07 0.47 0.01 -0.55 8.37 8.23 3n1gD1 LEU 780 HA 0.04 0.15 0.64 -0.75 4.35 4.41 3n1gD1 LEU 780 HB2 -0.12 -0.10 -0.28 -0.04 1.64 1.11 3n1gD1 LEU 780 HB3 -0.27 -0.04 -0.01 -0.04 1.64 1.28 3n1gD1 LEU 780 HG -0.29 0.04 -0.46 -0.04 1.64 0.89 3n1gD1 LEU 780 HD13 -0.50 -0.05 -0.30 -0.04 0.93 0.04 3n1gD1 LEU 780 HD23 -0.64 0.00 -0.23 -0.04 0.89 -0.02 3n1gD1 GLN 781 H 0.31 0.10 0.11 -0.55 8.47 8.44 3n1gD1 GLN 781 HA 0.08 0.17 0.82 -0.75 4.36 4.67 3n1gD1 GLN 781 HB2 0.13 -0.06 0.07 -0.04 2.15 2.24 3n1gD1 GLN 781 HB3 0.07 0.07 0.04 -0.04 2.02 2.16 3n1gD1 GLN 781 HG2 0.14 -0.03 -0.03 -0.04 2.40 2.44 3n1gD1 GLN 781 HG3 0.07 -0.02 0.01 -0.04 2.39 2.41 3n1gD1 GLN 781 HE21 0.06 -0.02 -0.08 -0.04 6.97 6.88 3n1gD1 GLN 781 HE22 0.09 0.04 -0.14 -0.04 7.69 7.63 3n1gD1 PRO 782 HA 0.05 0.24 0.51 -0.51 4.44 4.72 3n1gD1 PRO 782 HB2 0.03 -0.05 0.03 -0.04 2.28 2.25 3n1gD1 PRO 782 HB3 0.02 -0.03 0.09 -0.04 2.02 2.07 3n1gD1 PRO 782 HG2 0.03 -0.01 0.09 -0.04 2.03 2.09 3n1gD1 PRO 782 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 3n1gD1 PRO 782 HD2 0.04 0.06 0.19 -0.04 3.68 3.93 3n1gD1 PRO 782 HD3 0.05 0.17 0.28 -0.04 3.65 4.11 3n1gD1 GLU 783 H 0.04 0.51 -0.11 -0.55 8.60 8.49 3n1gD1 GLU 783 HA 0.02 0.13 0.13 -0.75 4.29 3.81 3n1gD1 GLU 783 HB2 0.01 -0.17 -0.12 -0.04 2.09 1.77 3n1gD1 GLU 783 HB3 0.01 0.13 -0.06 -0.04 1.99 2.03 3n1gD1 GLU 783 HG2 -0.00 0.00 0.12 -0.04 2.34 2.42 3n1gD1 GLU 783 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 3n1gD1 THR 784 H 0.08 0.15 -0.20 -0.55 8.28 7.76 3n1gD1 THR 784 HA -0.06 0.14 0.97 -0.75 4.39 4.68 3n1gD1 THR 784 HB 0.12 0.11 0.02 -0.04 4.32 4.52 3n1gD1 THR 784 HG23 -0.38 -0.00 -0.04 -0.04 1.22 0.76 3n1gD1 SER 785 H -0.14 0.13 0.15 -0.55 8.46 8.06 3n1gD1 SER 785 HA -0.01 0.16 0.63 -0.75 4.49 4.52 3n1gD1 SER 785 HB2 -0.05 0.03 0.00 -0.04 3.95 3.89 3n1gD1 SER 785 HB3 -0.10 -0.07 0.10 -0.04 3.93 3.82 3n1gD1 TYR 786 H 0.13 0.69 0.34 -0.55 8.29 8.89 3n1gD1 TYR 786 HA 0.01 0.12 1.05 -0.75 4.56 4.99 3n1gD1 TYR 786 HB2 0.03 0.03 0.03 -0.04 3.06 3.10 3n1gD1 TYR 786 HB3 0.10 0.05 -0.08 -0.04 2.98 3.01 3n1gD1 TYR 786 HD2 0.07 0.05 -0.28 -0.04 7.15 6.94 3n1gD1 TYR 786 HE2 0.06 0.07 -0.08 -0.04 6.85 6.86 3n1gD1 ASP 787 H 0.08 0.76 0.30 -0.55 8.40 8.99 3n1gD1 ASP 787 HA 0.09 0.21 0.89 -0.75 4.63 5.07 3n1gD1 ASP 787 HB2 -0.02 -0.06 0.07 -0.04 2.71 2.67 3n1gD1 ASP 787 HB3 0.14 0.01 -0.07 -0.04 2.70 2.73 3n1gD1 ILE 788 H 0.12 0.68 0.29 -0.55 8.25 8.80 3n1gD1 ILE 788 HA 0.26 0.39 1.14 -0.75 4.18 5.22 3n1gD1 ILE 788 HB 0.09 -0.09 0.02 -0.04 1.89 1.87 3n1gD1 ILE 788 HG12 0.18 0.06 -0.29 -0.04 1.49 1.40 3n1gD1 ILE 788 HG13 0.17 -0.06 -0.75 -0.04 1.21 0.52 3n1gD1 ILE 788 HG23 0.13 0.01 -0.15 -0.04 0.93 0.88 3n1gD1 ILE 788 HD13 0.05 -0.02 -0.22 -0.04 0.88 0.64 3n1gD1 LYS 789 H 0.17 0.61 0.34 -0.55 8.42 9.00 3n1gD1 LYS 789 HA 0.05 0.19 0.65 -0.75 4.32 4.46 3n1gD1 LYS 789 HB2 -0.02 0.04 0.10 -0.04 1.87 1.95 3n1gD1 LYS 789 HB3 -0.06 0.01 -0.10 -0.04 1.79 1.59 3n1gD1 LYS 789 HG2 -0.37 -0.03 -0.12 -0.04 1.46 0.89 3n1gD1 LYS 789 HG3 -0.37 -0.01 -0.24 -0.04 1.46 0.79 3n1gD1 LYS 789 HD2 -0.82 0.05 -0.08 -0.04 1.69 0.80 3n1gD1 LYS 789 HD3 -0.47 -0.02 -0.14 -0.04 1.68 1.01 3n1gD1 LYS 789 HE2 -1.89 -0.02 -0.12 -0.04 2.99 0.92 3n1gD1 LYS 789 HE3 -2.50 0.01 -0.10 -0.04 2.99 0.35 3n1gD1 MET 790 H 0.12 0.21 0.29 -0.55 8.47 8.54 3n1gD1 MET 790 HA 0.34 0.20 0.99 -0.75 4.52 5.29 3n1gD1 MET 790 HB2 -0.16 0.18 0.15 -0.04 2.15 2.27 3n1gD1 MET 790 HB3 -0.08 -0.05 -0.19 -0.04 2.03 1.66 3n1gD1 MET 790 HG2 -0.06 -0.08 -0.09 -0.04 2.63 2.35 3n1gD1 MET 790 HG3 -0.17 0.04 -0.27 -0.04 2.56 2.12 3n1gD1 MET 790 HE3 -1.99 0.03 -0.22 -0.04 2.10 -0.12 3n1gD1 GLN 791 H 0.18 0.56 0.43 -0.55 8.47 9.10 3n1gD1 GLN 791 HA 0.03 0.16 0.62 -0.75 4.36 4.41 3n1gD1 GLN 791 HB2 -0.07 0.05 0.13 -0.04 2.15 2.22 3n1gD1 GLN 791 HB3 -0.19 0.08 -0.15 -0.04 2.02 1.72 3n1gD1 GLN 791 HG2 0.46 -0.09 -0.04 -0.04 2.40 2.70 3n1gD1 GLN 791 HG3 0.24 -0.03 -0.14 -0.04 2.39 2.42 3n1gD1 GLN 791 HE21 -0.92 -0.06 -0.10 -0.04 6.97 5.86 3n1gD1 GLN 791 HE22 -0.84 0.13 -0.23 -0.04 7.69 6.71 3n1gD1 CYS 792 H -0.07 0.19 0.25 -0.55 8.50 8.32 3n1gD1 CYS 792 HA -0.32 0.21 1.15 -0.75 4.58 4.87 3n1gD1 CYS 792 HB2 -0.79 0.04 0.24 -0.04 2.97 2.41 3n1gD1 CYS 792 HB3 -0.64 -0.04 0.08 -0.04 2.97 2.33 3n1gD1 PHE 793 H -0.68 0.45 0.39 -0.55 8.34 7.95 3n1gD1 PHE 793 HA -0.20 0.28 0.85 -0.75 4.62 4.79 3n1gD1 PHE 793 HB2 -0.14 0.11 -0.02 -0.04 3.15 3.06 3n1gD1 PHE 793 HB3 -0.23 -0.01 -0.32 -0.04 3.06 2.46 3n1gD1 PHE 793 HD2 -0.53 0.05 -0.38 -0.04 7.28 6.38 3n1gD1 PHE 793 HE2 -0.35 0.05 -0.34 -0.04 7.38 6.70 3n1gD1 PHE 793 HZ -0.18 0.02 -0.26 -0.04 7.32 6.86 3n1gD1 ASN 794 H -0.04 0.59 0.29 -0.55 8.53 8.83 3n1gD1 ASN 794 HA -1.05 0.01 0.55 -0.75 4.76 3.52 3n1gD1 ASN 794 HB2 -0.54 -0.07 0.26 -0.04 2.88 2.49 3n1gD1 ASN 794 HB3 -0.39 0.09 0.08 -0.04 2.79 2.53 3n1gD1 ASN 794 HD21 -0.08 0.17 -0.11 -0.04 7.03 6.96 3n1gD1 ASN 794 HD22 -0.12 0.11 -0.27 -0.04 7.74 7.41 3n1gD1 GLU 795 H -0.50 0.23 0.15 -0.55 8.60 7.92 3n1gD1 GLU 795 HA 0.02 0.05 0.37 -0.75 4.29 3.98 3n1gD1 GLU 795 HB2 0.13 -0.02 0.12 -0.04 2.09 2.28 3n1gD1 GLU 795 HB3 -0.02 0.05 0.10 -0.04 1.99 2.08 3n1gD1 GLU 795 HG2 0.02 0.06 -0.20 -0.04 2.34 2.18 3n1gD1 GLU 795 HG3 0.06 -0.03 0.05 -0.04 2.34 2.38 3n1gD1 GLY 796 H -0.09 0.09 -0.23 -0.55 8.43 7.65 3n1gD1 GLY 796 HA2 -0.01 0.05 0.28 -0.51 4.01 3.81 3n1gD1 GLY 796 HA3 -0.03 0.18 -0.05 -0.51 4.01 3.60 3n1gD1 GLY 797 H -0.03 0.08 -0.23 -0.55 8.43 7.70 3n1gD1 GLY 797 HA2 0.03 0.05 0.23 -0.51 4.01 3.80 3n1gD1 GLY 797 HA3 -0.00 0.13 0.67 -0.51 4.01 4.30 3n1gD1 GLU 798 H -0.01 0.16 0.17 -0.55 8.60 8.38 3n1gD1 GLU 798 HA 0.05 0.20 1.00 -0.75 4.29 4.78 3n1gD1 GLU 798 HB2 -0.05 -0.03 0.08 -0.04 2.09 2.05 3n1gD1 GLU 798 HB3 -0.02 0.09 0.05 -0.04 1.99 2.06 3n1gD1 GLU 798 HG2 0.23 -0.02 -0.09 -0.04 2.34 2.42 3n1gD1 GLU 798 HG3 0.20 0.00 -0.19 -0.04 2.34 2.32 3n1gD1 SER 799 H -0.05 0.44 0.28 -0.55 8.46 8.58 3n1gD1 SER 799 HA -0.04 0.36 0.37 -0.75 4.49 4.42 3n1gD1 SER 799 HB2 0.01 0.13 -0.41 -0.04 3.95 3.64 3n1gD1 SER 799 HB3 -0.03 -0.09 -0.04 -0.04 3.93 3.73 3n1gD1 GLU 800 H -0.03 0.50 0.16 -0.55 8.60 8.68 3n1gD1 GLU 800 HA -0.16 -0.00 0.63 -0.75 4.29 4.00 3n1gD1 GLU 800 HB2 0.02 -0.04 0.13 -0.04 2.09 2.15 3n1gD1 GLU 800 HB3 0.02 -0.01 0.13 -0.04 1.99 2.09 3n1gD1 GLU 800 HG2 -0.02 -0.04 0.09 -0.04 2.34 2.33 3n1gD1 GLU 800 HG3 -0.01 0.15 0.14 -0.04 2.34 2.59 3n1gD1 PHE 801 H -0.02 0.02 0.15 -0.55 8.34 7.94 3n1gD1 PHE 801 HA -0.03 0.17 0.59 -0.75 4.62 4.60 3n1gD1 PHE 801 HB2 -0.07 -0.06 0.11 -0.04 3.15 3.09 3n1gD1 PHE 801 HB3 -0.09 0.07 0.08 -0.04 3.06 3.08 3n1gD1 PHE 801 HD2 -0.17 -0.01 -0.07 -0.04 7.28 6.99 3n1gD1 PHE 801 HE2 -0.84 -0.03 -0.09 -0.04 7.38 6.38 3n1gD1 PHE 801 HZ -0.56 -0.01 -0.08 -0.04 7.32 6.63 3n1gD1 SER 802 H 0.18 0.40 0.39 -0.55 8.46 8.89 3n1gD1 SER 802 HA 0.14 0.16 0.64 -0.75 4.49 4.67 3n1gD1 SER 802 HB2 0.05 -0.23 0.20 -0.04 3.95 3.92 3n1gD1 SER 802 HB3 0.07 0.04 0.11 -0.04 3.93 4.11 3n1gD1 ASN 803 H 0.08 0.04 0.22 -0.55 8.53 8.32 3n1gD1 ASN 803 HA 0.07 0.08 0.60 -0.75 4.76 4.75 3n1gD1 ASN 803 HB2 0.01 0.04 0.08 -0.04 2.88 2.97 3n1gD1 ASN 803 HB3 0.13 0.02 0.16 -0.04 2.79 3.06 3n1gD1 ASN 803 HD21 -0.54 0.39 0.09 -0.04 7.03 6.94 3n1gD1 ASN 803 HD22 -0.19 0.01 -0.05 -0.04 7.74 7.47 3n1gD1 VAL 804 H 0.02 0.14 0.15 -0.55 8.24 8.00 3n1gD1 VAL 804 HA 0.02 0.35 1.05 -0.75 4.13 4.79 3n1gD1 VAL 804 HB 0.02 -0.06 0.10 -0.04 2.12 2.14 3n1gD1 VAL 804 HG13 0.05 0.01 -0.18 -0.04 0.97 0.81 3n1gD1 VAL 804 HG23 -0.03 -0.00 -0.12 -0.04 0.95 0.76 3n1gD1 MET 805 H 0.04 0.70 0.34 -0.55 8.47 8.99 3n1gD1 MET 805 HA 0.01 0.12 0.78 -0.75 4.52 4.68 3n1gD1 MET 805 HB2 0.03 -0.03 0.00 -0.04 2.15 2.11 3n1gD1 MET 805 HB3 -0.01 0.02 -0.02 -0.04 2.03 1.98 3n1gD1 MET 805 HG2 -0.01 0.04 -0.13 -0.04 2.63 2.48 3n1gD1 MET 805 HG3 -0.00 -0.03 -0.15 -0.04 2.56 2.33 3n1gD1 MET 805 HE3 -0.03 -0.02 -0.19 -0.04 2.10 1.82 3n1gD1 ILE 806 H 0.01 0.22 0.21 -0.55 8.25 8.15 3n1gD1 ILE 806 HA 0.05 0.40 1.04 -0.75 4.18 4.91 3n1gD1 ILE 806 HB 0.01 -0.03 0.13 -0.04 1.89 1.96 3n1gD1 ILE 806 HG12 0.02 0.03 -0.05 -0.04 1.49 1.44 3n1gD1 ILE 806 HG13 0.02 -0.02 -0.32 -0.04 1.21 0.85 3n1gD1 ILE 806 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.74 3n1gD1 ILE 806 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 3n1gD1 CYS 807 H 0.07 0.60 0.28 -0.55 8.50 8.90 3n1gD1 CYS 807 HA 0.00 0.11 0.74 -0.75 4.58 4.68 3n1gD1 CYS 807 HB2 -0.02 0.04 -0.36 -0.04 2.97 2.59 3n1gD1 CYS 807 HB3 0.03 -0.01 -0.15 -0.04 2.97 2.80 3n1gD1 GLU 808 H 0.02 0.18 0.14 -0.55 8.60 8.39 3n1gD1 GLU 808 HA 0.08 0.28 0.80 -0.75 4.29 4.70 3n1gD1 GLU 808 HB2 0.01 -0.07 0.00 -0.04 2.09 1.99 3n1gD1 GLU 808 HB3 0.02 0.07 -0.07 -0.04 1.99 1.97 3n1gD1 GLU 808 HG2 0.02 0.05 -0.37 -0.04 2.34 1.99 3n1gD1 GLU 808 HG3 -0.00 -0.10 -0.50 -0.04 2.34 1.69 3n1gD1 THR 809 H 0.14 0.50 0.21 -0.55 8.28 8.59 3n1gD1 THR 809 HA 0.03 0.06 0.60 -0.75 4.39 4.32 3n1gD1 THR 809 HB 0.04 -0.02 -0.02 -0.04 4.32 4.28 3n1gD1 THR 809 HG23 0.08 0.01 -0.24 -0.04 1.22 1.02 3n1gD1 LYS 810 H 0.01 0.39 0.05 -0.55 8.42 8.33 3n1gD1 LYS 810 HA 0.01 0.12 0.50 -0.75 4.32 4.20 3n1gD1 LYS 810 HB2 0.01 -0.17 -0.37 -0.04 1.87 1.30 3n1gD1 LYS 810 HB3 0.01 0.09 -0.02 -0.04 1.79 1.83 3n1gD1 LYS 810 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 3n1gD1 LYS 810 HG3 0.01 -0.02 -0.13 -0.04 1.46 1.27 3n1gD1 LYS 810 HD2 0.00 -0.05 -0.32 -0.04 1.69 1.29 3n1gD1 LYS 810 HD3 0.01 -0.00 -0.08 -0.04 1.68 1.56 3n1gD1 LYS 810 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 3n1gD1 LYS 810 HE3 0.01 0.10 -0.18 -0.04 2.99 2.87 3n1gD1 ALA 811 H 0.01 0.12 0.12 -0.55 8.40 8.10 3n1gD1 ALA 811 HA 0.01 0.05 0.57 -0.75 4.34 4.22 3n1gD1 ALA 811 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 3n1gD1 ARG 812 H 0.01 0.10 0.12 -0.55 8.46 8.15 3n1gD1 ARG 812 HA 0.01 0.02 0.43 -0.75 4.34 4.05 3n1gD1 ARG 812 HB2 0.02 0.02 0.12 -0.04 1.90 2.02 3n1gD1 ARG 812 HB3 0.01 -0.00 0.06 -0.04 1.80 1.83 3n1gD1 ARG 812 HG2 0.01 0.10 -0.10 -0.04 1.67 1.64 3n1gD1 ARG 812 HG3 0.01 -0.03 0.08 -0.04 1.67 1.68 3n1gD1 ARG 812 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 3n1gD1 ARG 812 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 3n1gD1 LYS 813 H 0.01 0.16 0.08 -0.55 8.42 8.11 3n1gD1 LYS 813 HA 0.01 0.27 0.73 -0.75 4.32 4.57 3n1gD1 LYS 813 HB2 0.01 -0.03 0.08 -0.04 1.87 1.89 3n1gD1 LYS 813 HB3 0.01 0.02 0.06 -0.04 1.79 1.83 3n1gD1 LYS 813 HG2 0.01 0.05 -0.12 -0.04 1.46 1.35 3n1gD1 LYS 813 HG3 0.01 0.09 -0.28 -0.04 1.46 1.23 3n1gD1 LYS 813 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 3n1gD1 LYS 813 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 3n1gD1 LYS 813 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 3n1gD1 LYS 813 HE3 0.01 0.02 -0.04 -0.04 2.99 2.93