============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 3 0.900 14.496 12.816 88.611 -99.200 -91.000 HIS 4 0.900 22.217 13.070 92.203 -99.200 -91.000 HIS 14 0.900 23.628 19.660 78.806 -99.200 -91.000 PHE 19 1.000 36.842 19.451 79.099 -99.200 -91.000 HIS 20 0.900 34.231 16.128 72.651 -99.200 -91.000 TYR 46 0.840 44.137 30.348 69.550 -99.200 -91.000 TYR 49 0.840 50.221 33.652 69.325 -99.200 -91.000 HIS 55 0.900 48.856 45.497 73.930 -99.200 -91.000 HIS 57 0.900 47.039 41.774 64.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkpE1 ARG 704 HA 0.09 -0.03 0.21 -0.75 4.34 3.86 1nkpE1 ARG 704 HB2 0.04 0.02 -0.00 -0.04 1.90 1.92 1nkpE1 ARG 704 HB3 0.07 -0.01 0.01 -0.04 1.80 1.84 1nkpE1 ARG 704 HG2 0.04 0.01 0.05 -0.04 1.67 1.73 1nkpE1 ARG 704 HG3 0.03 0.01 0.05 -0.04 1.67 1.73 1nkpE1 ARG 704 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 1nkpE1 ARG 704 HD3 0.04 0.00 0.00 -0.04 3.22 3.22 1nkpE1 ALA 705 H 0.05 0.29 0.11 -0.55 8.40 8.31 1nkpE1 ALA 705 HA 0.03 0.05 0.38 -0.75 4.34 4.04 1nkpE1 ALA 705 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1nkpE1 HIS 706 H 0.16 0.16 -0.21 -0.55 8.41 7.98 1nkpE1 HIS 706 HA 0.02 0.08 0.42 -0.75 4.63 4.40 1nkpE1 HIS 706 HB2 0.03 0.03 0.09 -0.04 3.26 3.37 1nkpE1 HIS 706 HB3 0.05 -0.01 0.06 -0.04 3.20 3.25 1nkpE1 HIS 706 HD2 0.06 -0.02 -0.43 -0.04 6.97 6.54 1nkpE1 HIS 706 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 1nkpE1 HIS 707 H 0.26 0.16 -0.12 -0.55 8.41 8.16 1nkpE1 HIS 707 HA 0.13 0.03 0.39 -0.75 4.63 4.43 1nkpE1 HIS 707 HB2 0.05 -0.01 0.11 -0.04 3.26 3.37 1nkpE1 HIS 707 HB3 0.04 0.13 0.13 -0.04 3.20 3.46 1nkpE1 HIS 707 HD2 0.02 0.02 -0.05 -0.04 6.97 6.92 1nkpE1 HIS 707 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 1nkpE1 ASN 708 H 0.05 0.52 -0.27 -0.55 8.53 8.28 1nkpE1 ASN 708 HA -0.17 0.01 0.41 -0.75 4.76 4.25 1nkpE1 ASN 708 HB2 -0.01 0.15 0.17 -0.04 2.88 3.15 1nkpE1 ASN 708 HB3 -0.04 -0.04 0.01 -0.04 2.79 2.68 1nkpE1 ASN 708 HD21 0.02 -0.02 -0.12 -0.04 7.03 6.87 1nkpE1 ASN 708 HD22 0.01 -0.02 -0.08 -0.04 7.74 7.61 1nkpE1 ALA 709 H -0.04 0.64 0.02 -0.55 8.40 8.47 1nkpE1 ALA 709 HA -0.06 -0.00 0.43 -0.75 4.34 3.95 1nkpE1 ALA 709 HB3 -0.11 0.03 0.14 -0.04 1.41 1.43 1nkpE1 LEU 710 H -0.04 0.54 -0.14 -0.55 8.37 8.19 1nkpE1 LEU 710 HA -0.03 0.02 0.49 -0.75 4.35 4.08 1nkpE1 LEU 710 HB2 0.09 0.10 0.15 -0.04 1.64 1.95 1nkpE1 LEU 710 HB3 0.07 -0.04 0.02 -0.04 1.64 1.65 1nkpE1 LEU 710 HG -0.04 0.08 0.04 -0.04 1.64 1.69 1nkpE1 LEU 710 HD13 0.27 -0.01 -0.03 -0.04 0.93 1.12 1nkpE1 LEU 710 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 1nkpE1 GLU 711 H -0.13 0.60 -0.06 -0.55 8.60 8.46 1nkpE1 GLU 711 HA -0.05 -0.00 0.49 -0.75 4.29 3.98 1nkpE1 GLU 711 HB2 -0.30 0.02 0.14 -0.04 2.09 1.90 1nkpE1 GLU 711 HB3 -0.20 0.12 0.21 -0.04 1.99 2.08 1nkpE1 GLU 711 HG2 -0.11 -0.00 -0.00 -0.04 2.34 2.19 1nkpE1 GLU 711 HG3 -0.07 -0.02 -0.19 -0.04 2.34 2.03 1nkpE1 ARG 712 H -0.08 0.64 -0.12 -0.55 8.46 8.35 1nkpE1 ARG 712 HA -0.05 -0.02 0.43 -0.75 4.34 3.94 1nkpE1 ARG 712 HB2 -0.06 0.03 0.13 -0.04 1.90 1.95 1nkpE1 ARG 712 HB3 -0.06 0.24 0.23 -0.04 1.80 2.17 1nkpE1 ARG 712 HG2 -0.06 -0.02 -0.17 -0.04 1.67 1.37 1nkpE1 ARG 712 HG3 -0.05 -0.05 0.03 -0.04 1.67 1.57 1nkpE1 ARG 712 HD2 -0.05 0.02 0.02 -0.04 3.22 3.16 1nkpE1 ARG 712 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.10 1nkpE1 LYS 713 H -0.07 0.51 -0.13 -0.55 8.42 8.18 1nkpE1 LYS 713 HA -0.17 0.01 0.47 -0.75 4.32 3.88 1nkpE1 LYS 713 HB2 -0.09 0.04 0.14 -0.04 1.87 1.92 1nkpE1 LYS 713 HB3 -0.05 0.12 0.19 -0.04 1.79 2.01 1nkpE1 LYS 713 HG2 -0.02 -0.00 0.00 -0.04 1.46 1.40 1nkpE1 LYS 713 HG3 -0.24 -0.03 -0.15 -0.04 1.46 1.00 1nkpE1 LYS 713 HD2 -0.30 -0.05 0.09 -0.04 1.69 1.39 1nkpE1 LYS 713 HD3 -0.11 0.01 0.03 -0.04 1.68 1.57 1nkpE1 LYS 713 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 1nkpE1 LYS 713 HE3 -0.33 -0.02 -0.01 -0.04 2.99 2.59 1nkpE1 ARG 714 H -0.03 0.55 -0.12 -0.55 8.46 8.31 1nkpE1 ARG 714 HA 0.13 0.01 0.44 -0.75 4.34 4.16 1nkpE1 ARG 714 HB2 0.05 0.06 0.16 -0.04 1.90 2.13 1nkpE1 ARG 714 HB3 0.02 0.11 0.21 -0.04 1.80 2.09 1nkpE1 ARG 714 HG2 0.06 -0.06 -0.05 -0.04 1.67 1.59 1nkpE1 ARG 714 HG3 0.08 -0.02 0.05 -0.04 1.67 1.74 1nkpE1 ARG 714 HD2 0.05 -0.01 0.01 -0.04 3.22 3.23 1nkpE1 ARG 714 HD3 0.03 0.02 0.02 -0.04 3.22 3.26 1nkpE1 ARG 715 H -0.02 0.65 -0.10 -0.55 8.46 8.44 1nkpE1 ARG 715 HA 0.03 -0.01 0.45 -0.75 4.34 4.06 1nkpE1 ARG 715 HB2 -0.03 0.17 0.15 -0.04 1.90 2.15 1nkpE1 ARG 715 HB3 -0.00 -0.08 0.05 -0.04 1.80 1.73 1nkpE1 ARG 715 HG2 0.01 -0.07 0.05 -0.04 1.67 1.61 1nkpE1 ARG 715 HG3 -0.02 0.34 0.09 -0.04 1.67 2.04 1nkpE1 ARG 715 HD2 -0.02 0.01 0.01 -0.04 3.22 3.17 1nkpE1 ARG 715 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.13 1nkpE1 ASP 716 H -0.09 0.48 -0.25 -0.55 8.40 7.99 1nkpE1 ASP 716 HA -0.06 -0.02 0.47 -0.75 4.63 4.27 1nkpE1 ASP 716 HB2 -0.12 0.12 0.18 -0.04 2.71 2.85 1nkpE1 ASP 716 HB3 -0.26 0.14 0.17 -0.04 2.70 2.70 1nkpE1 HIS 717 H -0.10 0.50 -0.20 -0.55 8.41 8.07 1nkpE1 HIS 717 HA -0.01 0.02 0.49 -0.75 4.63 4.38 1nkpE1 HIS 717 HB2 0.00 0.18 0.19 -0.04 3.26 3.60 1nkpE1 HIS 717 HB3 -0.00 -0.06 0.05 -0.04 3.20 3.15 1nkpE1 HIS 717 HD2 0.00 -0.04 -0.05 -0.04 6.97 6.84 1nkpE1 HIS 717 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1nkpE1 ILE 718 H 0.09 0.41 -0.18 -0.55 8.25 8.02 1nkpE1 ILE 718 HA 0.07 0.02 0.49 -0.75 4.18 4.01 1nkpE1 ILE 718 HB 0.10 0.14 0.23 -0.04 1.89 2.32 1nkpE1 ILE 718 HG12 0.05 -0.04 0.04 -0.04 1.49 1.50 1nkpE1 ILE 718 HG13 0.08 0.05 0.05 -0.04 1.21 1.35 1nkpE1 ILE 718 HG23 0.25 -0.02 -0.10 -0.04 0.93 1.02 1nkpE1 ILE 718 HD13 0.07 -0.01 -0.02 -0.04 0.88 0.88 1nkpE1 LYS 719 H 0.06 0.59 -0.06 -0.55 8.42 8.46 1nkpE1 LYS 719 HA 0.19 -0.01 0.45 -0.75 4.32 4.19 1nkpE1 LYS 719 HB2 0.00 0.04 0.14 -0.04 1.87 2.01 1nkpE1 LYS 719 HB3 -0.06 0.13 0.17 -0.04 1.79 1.98 1nkpE1 LYS 719 HG2 -0.39 -0.02 -0.11 -0.04 1.46 0.89 1nkpE1 LYS 719 HG3 0.01 -0.05 0.06 -0.04 1.46 1.45 1nkpE1 LYS 719 HD2 -0.05 -0.00 0.01 -0.04 1.69 1.61 1nkpE1 LYS 719 HD3 -0.13 0.03 -0.01 -0.04 1.68 1.52 1nkpE1 LYS 719 HE2 -0.10 -0.00 -0.01 -0.04 2.99 2.84 1nkpE1 LYS 719 HE3 0.05 -0.03 0.01 -0.04 2.99 2.98 1nkpE1 ASP 720 H 0.01 0.54 -0.16 -0.55 8.40 8.23 1nkpE1 ASP 720 HA -0.11 0.01 0.44 -0.75 4.63 4.22 1nkpE1 ASP 720 HB2 0.06 0.12 0.18 -0.04 2.71 3.03 1nkpE1 ASP 720 HB3 0.02 -0.04 0.03 -0.04 2.70 2.67 1nkpE1 SER 721 H 0.06 0.55 -0.16 -0.55 8.46 8.37 1nkpE1 SER 721 HA 0.03 0.02 0.47 -0.75 4.49 4.25 1nkpE1 SER 721 HB2 -0.02 0.09 0.18 -0.04 3.95 4.17 1nkpE1 SER 721 HB3 -0.06 -0.06 0.04 -0.04 3.93 3.81 1nkpE1 PHE 722 H 0.23 0.55 -0.20 -0.55 8.34 8.36 1nkpE1 PHE 722 HA 0.07 -0.00 0.48 -0.75 4.62 4.41 1nkpE1 PHE 722 HB2 0.13 0.18 0.25 -0.04 3.15 3.67 1nkpE1 PHE 722 HB3 0.18 -0.02 -0.01 -0.04 3.06 3.17 1nkpE1 PHE 722 HD2 0.04 0.05 0.01 -0.04 7.28 7.34 1nkpE1 PHE 722 HE2 0.02 0.01 0.03 -0.04 7.38 7.41 1nkpE1 PHE 722 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.26 1nkpE1 HIS 723 H 0.39 0.50 -0.15 -0.55 8.41 8.61 1nkpE1 HIS 723 HA 0.08 0.01 0.52 -0.75 4.63 4.49 1nkpE1 HIS 723 HB2 0.06 0.14 0.18 -0.04 3.26 3.61 1nkpE1 HIS 723 HB3 0.04 -0.04 0.04 -0.04 3.20 3.20 1nkpE1 HIS 723 HD2 0.02 -0.01 0.01 -0.04 6.97 6.95 1nkpE1 HIS 723 HE1 -0.01 -0.06 0.02 -0.04 7.75 7.65 1nkpE1 SER 724 H 0.13 0.48 -0.16 -0.55 8.46 8.36 1nkpE1 SER 724 HA 0.07 0.03 0.42 -0.75 4.49 4.25 1nkpE1 SER 724 HB2 0.04 0.08 0.17 -0.04 3.95 4.20 1nkpE1 SER 724 HB3 0.03 -0.04 0.02 -0.04 3.93 3.90 1nkpE1 LEU 725 H 0.06 0.43 -0.27 -0.55 8.37 8.05 1nkpE1 LEU 725 HA 0.03 0.05 0.45 -0.75 4.35 4.12 1nkpE1 LEU 725 HB2 -0.03 0.02 0.10 -0.04 1.64 1.69 1nkpE1 LEU 725 HB3 0.03 0.08 0.18 -0.04 1.64 1.89 1nkpE1 LEU 725 HG 0.04 0.01 -0.23 -0.04 1.64 1.42 1nkpE1 LEU 725 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1nkpE1 LEU 725 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.73 1nkpE1 ARG 726 H 0.09 0.62 -0.02 -0.55 8.46 8.60 1nkpE1 ARG 726 HA 0.03 -0.03 0.39 -0.75 4.34 3.97 1nkpE1 ARG 726 HB2 0.04 0.03 0.17 -0.04 1.90 2.10 1nkpE1 ARG 726 HB3 -0.01 0.07 0.21 -0.04 1.80 2.03 1nkpE1 ARG 726 HG2 -0.04 0.04 -0.23 -0.04 1.67 1.39 1nkpE1 ARG 726 HG3 -0.03 -0.07 0.04 -0.04 1.67 1.58 1nkpE1 ARG 726 HD2 -0.10 -0.01 0.07 -0.04 3.22 3.14 1nkpE1 ARG 726 HD3 -0.17 -0.03 0.04 -0.04 3.22 3.01 1nkpE1 ASP 727 H 0.03 0.56 -0.21 -0.55 8.40 8.23 1nkpE1 ASP 727 HA -0.02 0.04 0.35 -0.75 4.63 4.25 1nkpE1 ASP 727 HB2 0.03 0.09 0.04 -0.04 2.71 2.83 1nkpE1 ASP 727 HB3 0.01 -0.07 0.11 -0.04 2.70 2.71 1nkpE1 SER 728 H 0.01 0.43 -0.68 -0.55 8.46 7.67 1nkpE1 SER 728 HA 0.01 0.10 0.74 -0.75 4.49 4.58 1nkpE1 SER 728 HB2 0.05 -0.10 0.12 -0.04 3.95 3.98 1nkpE1 SER 728 HB3 0.03 0.11 0.09 -0.04 3.93 4.13 1nkpE1 VAL 729 H -0.05 0.44 -0.14 -0.55 8.24 7.93 1nkpE1 VAL 729 HA -0.41 0.15 0.78 -0.75 4.13 3.89 1nkpE1 VAL 729 HB -0.08 0.09 0.18 -0.04 2.12 2.27 1nkpE1 VAL 729 HG13 -0.18 -0.09 -0.16 -0.04 0.97 0.50 1nkpE1 VAL 729 HG23 0.02 0.06 -0.03 -0.04 0.95 0.97 1nkpE1 PRO 730 HA -0.13 0.09 0.35 -0.51 4.44 4.24 1nkpE1 PRO 730 HB2 -0.22 -0.02 0.08 -0.04 2.28 2.07 1nkpE1 PRO 730 HB3 -0.11 0.04 0.08 -0.04 2.02 1.99 1nkpE1 PRO 730 HG2 -0.24 0.02 0.10 -0.04 2.03 1.87 1nkpE1 PRO 730 HG3 -0.16 0.09 0.08 -0.04 2.03 2.00 1nkpE1 PRO 730 HD2 -1.44 0.01 0.22 -0.04 3.68 2.43 1nkpE1 PRO 730 HD3 -0.75 0.41 0.38 -0.04 3.65 3.66 1nkpE1 SER 731 H -0.23 0.10 -0.17 -0.55 8.46 7.61 1nkpE1 SER 731 HA -0.08 0.12 0.43 -0.75 4.49 4.20 1nkpE1 SER 731 HB2 -0.06 0.01 0.08 -0.04 3.95 3.95 1nkpE1 SER 731 HB3 -0.09 -0.03 0.07 -0.04 3.93 3.84 1nkpE1 LEU 732 H -0.10 0.43 -0.43 -0.55 8.37 7.73 1nkpE1 LEU 732 HA -0.05 0.13 0.72 -0.75 4.35 4.40 1nkpE1 LEU 732 HB2 -0.05 0.31 0.10 -0.04 1.64 1.95 1nkpE1 LEU 732 HB3 -0.04 -0.07 0.07 -0.04 1.64 1.56 1nkpE1 LEU 732 HG -0.05 -0.11 -0.16 -0.04 1.64 1.29 1nkpE1 LEU 732 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1nkpE1 LEU 732 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.68 1nkpE1 GLN 733 H -0.07 0.29 -0.19 -0.55 8.47 7.96 1nkpE1 GLN 733 HA -0.04 -0.03 0.41 -0.75 4.36 3.94 1nkpE1 GLN 733 HB2 -0.04 0.09 0.10 -0.04 2.15 2.26 1nkpE1 GLN 733 HB3 -0.03 -0.07 0.00 -0.04 2.02 1.88 1nkpE1 GLN 733 HG2 -0.04 0.00 -0.02 -0.04 2.40 2.30 1nkpE1 GLN 733 HG3 -0.07 0.08 0.01 -0.04 2.39 2.36 1nkpE1 GLN 733 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.85 1nkpE1 GLN 733 HE22 -0.02 0.05 -0.02 -0.04 7.69 7.66 1nkpE1 GLY 734 H -0.03 0.07 0.17 -0.55 8.43 8.10 1nkpE1 GLY 734 HA2 -0.02 -0.05 0.32 -0.51 4.01 3.75 1nkpE1 GLY 734 HA3 -0.02 0.03 0.38 -0.51 4.01 3.89 1nkpE1 GLU 735 H -0.03 0.28 -0.09 -0.55 8.60 8.21 1nkpE1 GLU 735 HA -0.03 0.01 0.55 -0.75 4.29 4.07 1nkpE1 LYS 736 H -0.03 0.13 0.10 -0.55 8.42 8.07 1nkpE1 LYS 736 HA -0.05 0.07 0.58 -0.75 4.32 4.16 1nkpE1 ALA 737 H -0.06 0.23 0.20 -0.55 8.40 8.22 1nkpE1 ALA 737 HA -0.04 0.11 0.96 -0.75 4.34 4.62 1nkpE1 ALA 737 HB3 -0.03 0.02 -0.05 -0.04 1.41 1.30 1nkpE1 SER 738 H -0.04 0.11 0.12 -0.55 8.46 8.11 1nkpE1 SER 738 HA -0.08 0.17 0.47 -0.75 4.49 4.30 1nkpE1 SER 738 HB2 -0.06 -0.04 0.20 -0.04 3.95 4.01 1nkpE1 SER 738 HB3 -0.04 0.14 0.13 -0.04 3.93 4.12 1nkpE1 ARG 739 H -0.14 0.18 0.19 -0.55 8.46 8.13 1nkpE1 ARG 739 HA -0.30 0.19 0.52 -0.75 4.34 3.99 1nkpE1 ARG 739 HB2 -0.20 -0.04 0.17 -0.04 1.90 1.79 1nkpE1 ARG 739 HB3 -0.38 0.05 0.04 -0.04 1.80 1.46 1nkpE1 ARG 739 HG2 -1.18 0.06 0.06 -0.04 1.67 0.58 1nkpE1 ARG 739 HG3 -0.38 -0.02 0.10 -0.04 1.67 1.33 1nkpE1 ARG 739 HD2 -0.25 -0.00 0.04 -0.04 3.22 2.97 1nkpE1 ARG 739 HD3 -0.57 0.01 0.02 -0.04 3.22 2.64 1nkpE1 ALA 740 H -0.03 0.10 -0.01 -0.55 8.40 7.91 1nkpE1 ALA 740 HA 0.06 0.12 0.40 -0.75 4.34 4.16 1nkpE1 ALA 740 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 1nkpE1 GLN 741 H -0.00 0.00 -0.43 -0.55 8.47 7.49 1nkpE1 GLN 741 HA 0.02 0.07 0.38 -0.75 4.36 4.08 1nkpE1 GLN 741 HB2 -0.01 0.07 0.04 -0.04 2.15 2.21 1nkpE1 GLN 741 HB3 -0.00 0.10 -0.02 -0.04 2.02 2.06 1nkpE1 GLN 741 HG2 -0.00 0.07 0.01 -0.04 2.40 2.43 1nkpE1 GLN 741 HG3 -0.01 -0.12 0.04 -0.04 2.39 2.25 1nkpE1 GLN 741 HE21 -0.02 0.09 0.04 -0.04 6.97 7.05 1nkpE1 GLN 741 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66 1nkpE1 ILE 742 H 0.04 0.41 -0.26 -0.55 8.25 7.89 1nkpE1 ILE 742 HA 0.05 0.07 0.40 -0.75 4.18 3.94 1nkpE1 ILE 742 HB 0.27 0.05 0.18 -0.04 1.89 2.35 1nkpE1 ILE 742 HG12 0.03 -0.01 0.04 -0.04 1.49 1.51 1nkpE1 ILE 742 HG13 0.01 0.17 -0.03 -0.04 1.21 1.32 1nkpE1 ILE 742 HG23 0.19 0.01 -0.09 -0.04 0.93 1.00 1nkpE1 ILE 742 HD13 0.03 0.00 -0.03 -0.04 0.88 0.84 1nkpE1 LEU 743 H 0.16 0.49 -0.14 -0.55 8.37 8.34 1nkpE1 LEU 743 HA 0.08 0.05 0.39 -0.75 4.35 4.11 1nkpE1 LEU 743 HB2 0.10 0.06 0.15 -0.04 1.64 1.92 1nkpE1 LEU 743 HB3 0.07 -0.03 0.03 -0.04 1.64 1.67 1nkpE1 LEU 743 HG 0.38 0.14 0.08 -0.04 1.64 2.21 1nkpE1 LEU 743 HD13 0.17 -0.02 -0.02 -0.04 0.93 1.01 1nkpE1 LEU 743 HD23 -0.04 -0.00 -0.00 -0.04 0.89 0.81 1nkpE1 ASP 744 H 0.05 0.60 -0.07 -0.55 8.40 8.44 1nkpE1 ASP 744 HA 0.04 0.03 0.46 -0.75 4.63 4.40 1nkpE1 ASP 744 HB2 0.03 0.04 0.13 -0.04 2.71 2.86 1nkpE1 ASP 744 HB3 0.02 -0.03 0.02 -0.04 2.70 2.68 1nkpE1 LYS 745 H 0.04 0.68 -0.14 -0.55 8.42 8.44 1nkpE1 LYS 745 HA 0.03 0.02 0.52 -0.75 4.32 4.14 1nkpE1 LYS 745 HB2 0.01 0.14 0.10 -0.04 1.87 2.09 1nkpE1 LYS 745 HB3 -0.00 -0.08 -0.01 -0.04 1.79 1.65 1nkpE1 LYS 745 HG2 0.01 0.07 0.07 -0.04 1.46 1.57 1nkpE1 LYS 745 HG3 -0.01 0.02 -0.07 -0.04 1.46 1.36 1nkpE1 LYS 745 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.62 1nkpE1 LYS 745 HD3 0.01 -0.04 -0.07 -0.04 1.68 1.54 1nkpE1 LYS 745 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1nkpE1 LYS 745 HE3 -0.01 0.06 -0.04 -0.04 2.99 2.96 1nkpE1 ALA 746 H 0.06 0.51 -0.22 -0.55 8.40 8.20 1nkpE1 ALA 746 HA 0.12 0.03 0.46 -0.75 4.34 4.19 1nkpE1 ALA 746 HB3 0.06 0.04 0.10 -0.04 1.41 1.56 1nkpE1 THR 747 H 0.05 0.56 -0.09 -0.55 8.28 8.25 1nkpE1 THR 747 HA 0.04 0.01 0.41 -0.75 4.39 4.09 1nkpE1 THR 747 HB 0.04 0.09 0.16 -0.04 4.32 4.56 1nkpE1 THR 747 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 1nkpE1 GLU 748 H 0.06 0.47 -0.20 -0.55 8.60 8.38 1nkpE1 GLU 748 HA 0.05 0.00 0.43 -0.75 4.29 4.02 1nkpE1 GLU 748 HB2 0.04 0.00 0.14 -0.04 2.09 2.23 1nkpE1 GLU 748 HB3 0.06 0.11 0.22 -0.04 1.99 2.34 1nkpE1 GLU 748 HG2 0.05 0.00 -0.29 -0.04 2.34 2.06 1nkpE1 GLU 748 HG3 0.03 -0.05 0.01 -0.04 2.34 2.29 1nkpE1 TYR 749 H 0.18 0.59 -0.14 -0.55 8.29 8.38 1nkpE1 TYR 749 HA 0.06 -0.02 0.45 -0.75 4.56 4.29 1nkpE1 TYR 749 HB2 0.00 -0.00 0.17 -0.04 3.06 3.19 1nkpE1 TYR 749 HB3 0.03 0.13 0.21 -0.04 2.98 3.30 1nkpE1 TYR 749 HD2 0.02 0.01 0.03 -0.04 7.15 7.17 1nkpE1 TYR 749 HE2 0.06 0.04 0.05 -0.04 6.85 6.96 1nkpE1 ILE 750 H 0.09 0.67 -0.12 -0.55 8.25 8.34 1nkpE1 ILE 750 HA -0.14 0.01 0.46 -0.75 4.18 3.75 1nkpE1 ILE 750 HB 0.02 0.11 0.20 -0.04 1.89 2.17 1nkpE1 ILE 750 HG12 0.01 -0.05 0.04 -0.04 1.49 1.45 1nkpE1 ILE 750 HG13 0.08 0.11 0.08 -0.04 1.21 1.43 1nkpE1 ILE 750 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.71 1nkpE1 ILE 750 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.77 1nkpE1 GLN 751 H 0.02 0.58 -0.06 -0.55 8.47 8.47 1nkpE1 GLN 751 HA -0.03 -0.00 0.45 -0.75 4.36 4.02 1nkpE1 GLN 751 HB2 0.01 0.02 0.14 -0.04 2.15 2.28 1nkpE1 GLN 751 HB3 0.04 0.11 0.16 -0.04 2.02 2.29 1nkpE1 GLN 751 HG2 0.01 -0.01 -0.17 -0.04 2.40 2.19 1nkpE1 GLN 751 HG3 -0.02 -0.05 0.08 -0.04 2.39 2.36 1nkpE1 GLN 751 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1nkpE1 GLN 751 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.63 1nkpE1 TYR 752 H 0.12 0.54 -0.15 -0.55 8.29 8.25 1nkpE1 TYR 752 HA -0.04 -0.00 0.45 -0.75 4.56 4.21 1nkpE1 TYR 752 HB2 0.00 0.04 0.14 -0.04 3.06 3.20 1nkpE1 TYR 752 HB3 -0.06 0.13 0.23 -0.04 2.98 3.23 1nkpE1 TYR 752 HD2 -0.03 0.03 -0.02 -0.04 7.15 7.08 1nkpE1 TYR 752 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.82 1nkpE1 MET 753 H -0.14 0.70 -0.02 -0.55 8.47 8.46 1nkpE1 MET 753 HA -0.27 -0.02 0.49 -0.75 4.52 3.97 1nkpE1 MET 753 HB2 -0.30 0.11 0.18 -0.04 2.15 2.10 1nkpE1 MET 753 HB3 -0.19 -0.06 0.05 -0.04 2.03 1.78 1nkpE1 MET 753 HG2 -0.81 0.16 0.15 -0.04 2.63 2.09 1nkpE1 MET 753 HG3 -0.91 -0.00 0.05 -0.04 2.56 1.66 1nkpE1 MET 753 HE3 0.02 -0.00 0.03 -0.04 2.10 2.11 1nkpE1 ARG 754 H -0.12 0.62 -0.09 -0.55 8.46 8.32 1nkpE1 ARG 754 HA -0.07 0.01 0.46 -0.75 4.34 3.99 1nkpE1 ARG 754 HB2 -0.06 0.05 0.15 -0.04 1.90 1.99 1nkpE1 ARG 754 HB3 -0.07 0.10 0.18 -0.04 1.80 1.98 1nkpE1 ARG 754 HG2 -0.06 -0.03 -0.16 -0.04 1.67 1.38 1nkpE1 ARG 754 HG3 -0.04 -0.03 0.06 -0.04 1.67 1.61 1nkpE1 ARG 754 HD2 -0.05 -0.03 -0.01 -0.04 3.22 3.10 1nkpE1 ARG 754 HD3 -0.04 0.00 0.01 -0.04 3.22 3.15 1nkpE1 ARG 755 H -0.13 0.54 -0.15 -0.55 8.46 8.17 1nkpE1 ARG 755 HA -0.04 0.01 0.50 -0.75 4.34 4.05 1nkpE1 ARG 755 HB2 -0.15 0.16 0.20 -0.04 1.90 2.06 1nkpE1 ARG 755 HB3 -0.08 -0.07 0.06 -0.04 1.80 1.67 1nkpE1 ARG 755 HG2 -0.10 -0.07 0.05 -0.04 1.67 1.51 1nkpE1 ARG 755 HG3 -0.08 0.18 0.13 -0.04 1.67 1.86 1nkpE1 ARG 755 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.16 1nkpE1 ARG 755 HD3 -0.04 -0.04 0.02 -0.04 3.22 3.11 1nkpE1 LYS 756 H -0.32 0.60 -0.03 -0.55 8.42 8.11 1nkpE1 LYS 756 HA -0.32 0.00 0.46 -0.75 4.32 3.70 1nkpE1 LYS 756 HB2 -0.68 0.14 0.16 -0.04 1.87 1.44 1nkpE1 LYS 756 HB3 -0.33 0.06 0.17 -0.04 1.79 1.65 1nkpE1 LYS 756 HG2 -0.58 -0.05 -0.05 -0.04 1.46 0.74 1nkpE1 LYS 756 HG3 -0.35 -0.02 0.06 -0.04 1.46 1.10 1nkpE1 LYS 756 HD2 -0.15 0.01 -0.00 -0.04 1.69 1.51 1nkpE1 LYS 756 HD3 -0.10 0.01 -0.00 -0.04 1.68 1.55 1nkpE1 LYS 756 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1nkpE1 LYS 756 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1nkpE1 ASN 757 H -0.16 0.71 -0.07 -0.55 8.53 8.47 1nkpE1 ASN 757 HA -0.06 -0.01 0.50 -0.75 4.76 4.44 1nkpE1 ASN 757 HB2 -0.03 0.16 0.17 -0.04 2.88 3.14 1nkpE1 ASN 757 HB3 0.01 -0.06 0.05 -0.04 2.79 2.75 1nkpE1 ASN 757 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.96 1nkpE1 ASN 757 HD22 -0.02 0.00 0.00 -0.04 7.74 7.68 1nkpE1 HIS 758 H 0.02 0.45 -0.27 -0.55 8.41 8.06 1nkpE1 HIS 758 HA -0.04 -0.02 0.43 -0.75 4.63 4.25 1nkpE1 HIS 758 HB2 -0.06 0.05 0.16 -0.04 3.26 3.38 1nkpE1 HIS 758 HB3 -0.08 0.21 0.30 -0.04 3.20 3.58 1nkpE1 HIS 758 HD2 -0.05 0.02 -0.04 -0.04 6.97 6.86 1nkpE1 HIS 758 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 1nkpE1 THR 759 H -0.06 0.63 -0.09 -0.55 8.28 8.21 1nkpE1 THR 759 HA -0.19 -0.02 0.44 -0.75 4.39 3.87 1nkpE1 THR 759 HB -0.16 0.18 0.20 -0.04 4.32 4.50 1nkpE1 THR 759 HG23 -0.04 -0.02 -0.08 -0.04 1.22 1.03 1nkpE1 HIS 760 H -0.11 0.53 -0.09 -0.55 8.41 8.20 1nkpE1 HIS 760 HA -0.05 -0.01 0.46 -0.75 4.63 4.28 1nkpE1 HIS 760 HB2 -0.04 0.10 0.27 -0.04 3.26 3.55 1nkpE1 HIS 760 HB3 -0.03 -0.05 0.02 -0.04 3.20 3.09 1nkpE1 HIS 760 HD2 -0.03 -0.04 0.02 -0.04 6.97 6.88 1nkpE1 HIS 760 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 1nkpE1 GLN 761 H 0.01 0.77 -0.09 -0.55 8.47 8.62 1nkpE1 GLN 761 HA -0.01 -0.04 0.39 -0.75 4.36 3.96 1nkpE1 GLN 761 HB2 -0.01 0.05 0.16 -0.04 2.15 2.31 1nkpE1 GLN 761 HB3 -0.08 0.19 0.18 -0.04 2.02 2.27 1nkpE1 GLN 761 HG2 -0.01 -0.00 0.01 -0.04 2.40 2.36 1nkpE1 GLN 761 HG3 -0.03 -0.06 -0.09 -0.04 2.39 2.17 1nkpE1 GLN 761 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 1nkpE1 GLN 761 HE22 -0.02 -0.09 0.09 -0.04 7.69 7.64 1nkpE1 GLN 762 H -0.15 0.45 -0.18 -0.55 8.47 8.05 1nkpE1 GLN 762 HA -0.08 0.01 0.52 -0.75 4.36 4.05 1nkpE1 GLN 762 HB2 -0.24 0.03 0.13 -0.04 2.15 2.02 1nkpE1 GLN 762 HB3 -0.14 0.12 0.17 -0.04 2.02 2.13 1nkpE1 GLN 762 HG2 -0.08 -0.00 0.01 -0.04 2.40 2.29 1nkpE1 GLN 762 HG3 -0.05 -0.01 -0.15 -0.04 2.39 2.13 1nkpE1 GLN 762 HE21 -0.03 0.01 0.04 -0.04 6.97 6.94 1nkpE1 GLN 762 HE22 -0.04 -0.10 0.31 -0.04 7.69 7.81 1nkpE1 ASP 763 H -0.03 0.61 -0.06 -0.55 8.40 8.37 1nkpE1 ASP 763 HA -0.02 0.01 0.48 -0.75 4.63 4.35 1nkpE1 ASP 763 HB2 0.02 0.15 0.20 -0.04 2.71 3.04 1nkpE1 ASP 763 HB3 0.00 -0.07 0.07 -0.04 2.70 2.66 1nkpE1 ILE 764 H -0.02 0.54 -0.17 -0.55 8.25 8.06 1nkpE1 ILE 764 HA -0.02 0.02 0.52 -0.75 4.18 3.94 1nkpE1 ILE 764 HB -0.02 0.13 0.19 -0.04 1.89 2.15 1nkpE1 ILE 764 HG12 -0.04 -0.05 0.03 -0.04 1.49 1.39 1nkpE1 ILE 764 HG13 -0.03 0.12 0.04 -0.04 1.21 1.29 1nkpE1 ILE 764 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1nkpE1 ILE 764 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.73 1nkpE1 ASP 765 H -0.03 0.63 -0.00 -0.55 8.40 8.46 1nkpE1 ASP 765 HA -0.02 0.00 0.47 -0.75 4.63 4.33 1nkpE1 ASP 765 HB2 -0.03 0.10 0.17 -0.04 2.71 2.91 1nkpE1 ASP 765 HB3 -0.02 -0.05 0.07 -0.04 2.70 2.65 1nkpE1 ASP 766 H -0.02 0.49 -0.32 -0.55 8.40 8.00 1nkpE1 ASP 766 HA -0.01 0.00 0.41 -0.75 4.63 4.27 1nkpE1 ASP 766 HB2 -0.02 0.23 0.23 -0.04 2.71 3.11 1nkpE1 ASP 766 HB3 -0.01 0.13 0.14 -0.04 2.70 2.92 1nkpE1 LEU 767 H -0.01 0.45 -0.15 -0.55 8.37 8.11 1nkpE1 LEU 767 HA -0.01 0.00 0.47 -0.75 4.35 4.06 1nkpE1 LEU 767 HB2 -0.02 0.16 0.22 -0.04 1.64 1.97 1nkpE1 LEU 767 HB3 -0.01 -0.07 0.05 -0.04 1.64 1.56 1nkpE1 LEU 767 HG -0.01 0.23 0.15 -0.04 1.64 1.97 1nkpE1 LEU 767 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.86 1nkpE1 LEU 767 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 1nkpE1 LYS 768 H -0.01 0.61 -0.09 -0.55 8.42 8.37 1nkpE1 LYS 768 HA -0.01 -0.01 0.44 -0.75 4.32 4.00 1nkpE1 LYS 768 HB2 -0.01 0.12 0.19 -0.04 1.87 2.13 1nkpE1 LYS 768 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 1nkpE1 LYS 768 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.40 1nkpE1 LYS 768 HG3 -0.01 0.22 0.07 -0.04 1.46 1.70 1nkpE1 LYS 768 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 1nkpE1 LYS 768 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 1nkpE1 LYS 768 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1nkpE1 LYS 768 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 1nkpE1 ARG 769 H -0.01 0.56 -0.22 -0.55 8.46 8.24 1nkpE1 ARG 769 HA -0.01 0.03 0.54 -0.75 4.34 4.15 1nkpE1 ARG 769 HB2 -0.01 0.16 0.17 -0.04 1.90 2.19 1nkpE1 ARG 769 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.74 1nkpE1 ARG 769 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.62 1nkpE1 ARG 769 HG3 -0.01 0.05 0.04 -0.04 1.67 1.72 1nkpE1 ARG 769 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1nkpE1 ARG 769 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 1nkpE1 GLN 770 H -0.01 0.40 -0.20 -0.55 8.47 8.11 1nkpE1 GLN 770 HA -0.00 0.05 0.59 -0.75 4.36 4.24 1nkpE1 GLN 770 HB2 -0.01 0.11 0.26 -0.04 2.15 2.47 1nkpE1 GLN 770 HB3 -0.01 -0.06 0.04 -0.04 2.02 1.95 1nkpE1 GLN 770 HG2 -0.00 -0.05 0.05 -0.04 2.40 2.36 1nkpE1 GLN 770 HG3 -0.01 0.14 0.07 -0.04 2.39 2.56 1nkpE1 GLN 770 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1nkpE1 GLN 770 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.63 1nkpE1 ASN 771 H -0.01 0.72 0.03 -0.55 8.53 8.73 1nkpE1 ASN 771 HA -0.01 0.01 0.44 -0.75 4.76 4.45 1nkpE1 ASN 771 HB2 -0.01 0.10 0.15 -0.04 2.88 3.09 1nkpE1 ASN 771 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.73 1nkpE1 ASN 771 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.91 1nkpE1 ASN 771 HD22 -0.01 -0.01 -0.05 -0.04 7.74 7.63 1nkpE1 ALA 772 H -0.01 0.42 -0.32 -0.55 8.40 7.95 1nkpE1 ALA 772 HA -0.00 0.03 0.43 -0.75 4.34 4.04 1nkpE1 ALA 772 HB3 -0.00 0.05 0.11 -0.04 1.41 1.52 1nkpE1 LEU 773 H -0.00 0.38 -0.28 -0.55 8.37 7.92 1nkpE1 LEU 773 HA -0.00 0.07 0.57 -0.75 4.35 4.24 1nkpE1 LEU 773 HB2 -0.00 0.11 0.18 -0.04 1.64 1.88 1nkpE1 LEU 773 HB3 -0.00 -0.05 0.07 -0.04 1.64 1.62 1nkpE1 LEU 773 HG -0.00 0.37 0.18 -0.04 1.64 2.15 1nkpE1 LEU 773 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.89 1nkpE1 LEU 773 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1nkpE1 LEU 774 H -0.00 0.54 -0.06 -0.55 8.37 8.30 1nkpE1 LEU 774 HA -0.00 0.01 0.43 -0.75 4.35 4.04 1nkpE1 LEU 774 HB2 -0.00 0.14 0.23 -0.04 1.64 1.96 1nkpE1 LEU 774 HB3 -0.00 0.00 -0.01 -0.04 1.64 1.59 1nkpE1 LEU 774 HG -0.00 -0.04 0.04 -0.04 1.64 1.60 1nkpE1 LEU 774 HD13 -0.00 0.00 0.03 -0.04 0.93 0.91 1nkpE1 LEU 774 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.81 1nkpE1 GLU 775 H -0.00 0.46 -0.36 -0.55 8.60 8.16 1nkpE1 GLU 775 HA -0.00 0.01 0.48 -0.75 4.29 4.02 1nkpE1 GLU 775 HB2 -0.00 0.16 0.11 -0.04 2.09 2.31 1nkpE1 GLU 775 HB3 -0.00 -0.06 0.05 -0.04 1.99 1.93 1nkpE1 GLU 775 HG2 -0.00 -0.08 0.03 -0.04 2.34 2.25 1nkpE1 GLU 775 HG3 -0.00 0.33 0.10 -0.04 2.34 2.73 1nkpE1 GLN 776 H -0.00 0.26 -0.41 -0.55 8.47 7.78 1nkpE1 GLN 776 HA -0.00 0.02 0.45 -0.75 4.36 4.07 1nkpE1 GLN 776 HB2 -0.00 0.04 0.17 -0.04 2.15 2.31 1nkpE1 GLN 776 HB3 -0.00 0.16 0.23 -0.04 2.02 2.37 1nkpE1 GLN 776 HG2 -0.00 0.02 -0.18 -0.04 2.40 2.19 1nkpE1 GLN 776 HG3 -0.00 -0.03 0.04 -0.04 2.39 2.35 1nkpE1 GLN 776 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.89 1nkpE1 GLN 776 HE22 -0.00 -0.00 0.00 -0.04 7.69 7.64 1nkpE1 GLN 777 H -0.00 0.45 -0.13 -0.55 8.47 8.23 1nkpE1 GLN 777 HA -0.00 0.10 0.38 -0.75 4.36 4.09 1nkpE1 GLN 777 HB2 -0.00 0.08 0.11 -0.04 2.15 2.29 1nkpE1 GLN 777 HB3 -0.00 -0.03 -0.02 -0.04 2.02 1.92 1nkpE1 GLN 777 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.36 1nkpE1 GLN 777 HG3 -0.00 0.17 0.06 -0.04 2.39 2.57 1nkpE1 GLN 777 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.84 1nkpE1 GLN 777 HE22 -0.00 0.03 -0.22 -0.04 7.69 7.46 1nkpE1 VAL 778 H -0.00 0.41 -0.21 -0.55 8.24 7.89 1nkpE1 VAL 778 HA -0.00 -0.03 0.32 -0.75 4.13 3.67 1nkpE1 VAL 778 HB -0.00 0.08 0.15 -0.04 2.12 2.31 1nkpE1 VAL 778 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 1nkpE1 VAL 778 HG23 -0.00 0.07 0.06 -0.04 0.95 1.04 1nkpE1 ARG 779 H -0.00 0.60 -0.14 -0.55 8.46 8.37 1nkpE1 ARG 779 HA -0.00 -0.06 0.35 -0.75 4.34 3.87 1nkpE1 ARG 779 HB2 -0.00 0.15 0.15 -0.04 1.90 2.16 1nkpE1 ARG 779 HB3 -0.00 -0.07 0.04 -0.04 1.80 1.73 1nkpE1 ARG 779 HG2 -0.00 -0.08 0.06 -0.04 1.67 1.61 1nkpE1 ARG 779 HG3 -0.00 -0.06 0.08 -0.04 1.67 1.64 1nkpE1 ARG 779 HD2 -0.00 -0.10 -0.01 -0.04 3.22 3.07 1nkpE1 ARG 779 HD3 -0.00 0.25 -0.11 -0.04 3.22 3.32 1nkpE1 ALA 780 H -0.00 0.24 -1.10 -0.55 8.40 6.99 1nkpE1 ALA 780 HA -0.00 0.04 0.86 -0.75 4.34 4.49 1nkpE1 ALA 780 HB3 -0.00 -0.03 0.10 -0.04 1.41 1.43 1nkpE1 LEU 781 H -0.00 0.11 -0.08 -0.55 8.37 7.85 1nkpE1 LEU 781 HA -0.00 0.06 0.39 -0.75 4.35 4.04 1nkpE1 LEU 781 HB2 -0.00 -0.03 0.04 -0.04 1.64 1.61 1nkpE1 LEU 781 HB3 -0.00 -0.26 0.14 -0.04 1.64 1.48 1nkpE1 LEU 781 HG -0.00 0.05 0.12 -0.04 1.64 1.77 1nkpE1 LEU 781 HD13 -0.00 0.03 0.04 -0.04 0.93 0.96 1nkpE1 LEU 781 HD23 -0.00 -0.03 0.04 -0.04 0.89 0.86 1nkpE1 GLY 782 H -0.00 0.04 0.18 -0.55 8.43 8.10 1nkpE1 GLY 782 HA2 -0.00 0.18 0.47 -0.51 4.01 4.15 1nkpE1 GLY 782 HA3 -0.00 -0.03 0.33 -0.51 4.01 3.80 1nkpE1 GLY 783 H -0.00 -0.19 -0.04 -0.55 8.43 7.65 1nkpE1 GLY 783 HA2 -0.00 0.05 0.17 -0.51 4.01 3.72 1nkpE1 GLY 783 HA3 -0.00 0.25 0.85 -0.51 4.01 4.59 1nkpE1 CYS 784 H -0.00 -0.04 0.04 -0.55 8.50 7.95 1nkpE1 CYS 784 HA -0.00 0.13 0.21 -0.75 4.58 4.17 1nkpE1 CYS 784 HB2 -0.00 -0.02 0.09 -0.04 2.97 3.00 1nkpE1 CYS 784 HB3 -0.00 0.02 0.09 -0.04 2.97 3.04