============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 10 1.000 -14.901 3.848 0.634 -99.200 -91.000 TYR 13 0.840 -10.824 -0.040 -5.207 -99.200 -91.000 HIS 23 0.900 3.031 -0.786 6.301 -99.200 -91.000 TRP 44 1.040 1.985 -5.887 6.357 -99.200 -91.000 TRP6 44 1.020 -0.091 -5.169 7.243 -99.200 -91.000 TYR 45 0.840 -4.594 -6.275 2.840 -99.200 -91.000 HIS 71 0.900 -0.279 0.363 -12.060 -99.200 -91.000 HIS 75 0.900 3.344 2.987 -12.499 -99.200 -91.000 TYR 76 0.840 -2.322 5.132 -13.114 -99.200 -91.000 HIS 78 0.900 5.649 11.089 -9.164 -99.200 -91.000 TYR 98 0.840 24.530 -3.882 -8.108 -99.200 -91.000 TYR 103 0.840 14.242 -0.685 2.814 -99.200 -91.000 TYR 110 0.840 -2.589 6.583 -1.990 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2klqA12 ALA 708 HA -0.01 -0.04 0.13 -0.75 4.34 3.66 2klqA12 ALA 708 HB3 -0.02 -0.00 -0.04 -0.04 1.41 1.31 2klqA12 PRO 709 HA -0.04 -0.04 0.45 -0.51 4.44 4.29 2klqA12 PRO 709 HB2 -0.02 0.06 0.01 -0.04 2.28 2.29 2klqA12 PRO 709 HB3 -0.02 -0.04 -0.01 -0.04 2.02 1.91 2klqA12 PRO 709 HG2 -0.01 0.03 0.04 -0.04 2.03 2.05 2klqA12 PRO 709 HG3 -0.01 0.00 0.00 -0.04 2.03 1.98 2klqA12 PRO 709 HD2 -0.02 0.11 0.11 -0.04 3.68 3.85 2klqA12 PRO 709 HD3 -0.01 0.10 0.11 -0.04 3.65 3.81 2klqA12 LYS 710 H -0.07 0.18 0.15 -0.55 8.42 8.12 2klqA12 LYS 710 HA -0.05 0.10 0.39 -0.75 4.32 4.00 2klqA12 LYS 710 HB2 -0.11 0.08 0.17 -0.04 1.87 1.96 2klqA12 LYS 710 HB3 -0.13 -0.01 0.10 -0.04 1.79 1.71 2klqA12 LYS 710 HG2 -0.08 -0.07 -0.23 -0.04 1.46 1.04 2klqA12 LYS 710 HG3 -0.07 0.05 0.02 -0.04 1.46 1.41 2klqA12 LYS 710 HD2 -0.19 -0.06 0.05 -0.04 1.69 1.45 2klqA12 LYS 710 HD3 -0.10 -0.03 -0.00 -0.04 1.68 1.51 2klqA12 LYS 710 HE2 -0.09 0.04 0.03 -0.04 2.99 2.93 2klqA12 LYS 710 HE3 -0.17 0.08 0.07 -0.04 2.99 2.93 2klqA12 ALA 711 H -0.08 0.03 -0.47 -0.55 8.40 7.34 2klqA12 ALA 711 HA -0.04 0.20 0.26 -0.75 4.34 4.01 2klqA12 ALA 711 HB3 -0.04 0.04 0.05 -0.04 1.41 1.42 2klqA12 SER 712 H -0.05 0.17 0.09 -0.55 8.46 8.12 2klqA12 SER 712 HA -0.04 0.26 0.73 -0.75 4.49 4.68 2klqA12 SER 712 HB2 -0.06 -0.01 0.05 -0.04 3.95 3.89 2klqA12 SER 712 HB3 -0.08 0.05 0.08 -0.04 3.93 3.95 2klqA12 LEU 713 H -0.09 0.04 -0.08 -0.55 8.37 7.70 2klqA12 LEU 713 HA -0.05 0.11 0.39 -0.75 4.35 4.05 2klqA12 LEU 713 HB2 -0.30 0.04 0.17 -0.04 1.64 1.51 2klqA12 LEU 713 HB3 -0.86 -0.00 0.04 -0.04 1.64 0.78 2klqA12 LEU 713 HG -0.07 -0.01 0.00 -0.04 1.64 1.52 2klqA12 LEU 713 HD13 -0.03 0.03 -0.21 -0.04 0.93 0.69 2klqA12 LEU 713 HD23 0.17 0.02 -0.14 -0.04 0.89 0.90 2klqA12 ARG 714 H -0.01 0.38 -0.02 -0.55 8.46 8.25 2klqA12 ARG 714 HA -0.11 0.04 0.22 -0.75 4.34 3.74 2klqA12 ARG 714 HB2 -0.10 -0.11 -0.27 -0.04 1.90 1.38 2klqA12 ARG 714 HB3 -0.04 0.07 -0.10 -0.04 1.80 1.69 2klqA12 ARG 714 HG2 -0.13 0.05 0.21 -0.04 1.67 1.76 2klqA12 ARG 714 HG3 -0.07 -0.04 0.23 -0.04 1.67 1.75 2klqA12 ARG 714 HD2 -0.04 0.10 -0.00 -0.04 3.22 3.25 2klqA12 ARG 714 HD3 -0.02 0.02 -0.14 -0.04 3.22 3.03 2klqA12 LEU 715 H 0.01 0.37 -0.04 -0.55 8.37 8.16 2klqA12 LEU 715 HA 0.06 0.10 1.00 -0.75 4.35 4.76 2klqA12 LEU 715 HB2 0.01 0.08 0.17 -0.04 1.64 1.86 2klqA12 LEU 715 HB3 0.03 0.01 0.07 -0.04 1.64 1.70 2klqA12 LEU 715 HG 0.00 -0.06 -0.27 -0.04 1.64 1.27 2klqA12 LEU 715 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 2klqA12 LEU 715 HD23 0.02 0.05 0.01 -0.04 0.89 0.93 2klqA12 GLY 716 H 0.10 0.11 0.15 -0.55 8.43 8.25 2klqA12 GLY 716 HA2 0.12 -0.01 0.36 -0.51 4.01 3.97 2klqA12 GLY 716 HA3 0.10 0.29 0.83 -0.51 4.01 4.72 2klqA12 PHE 717 H 0.22 0.00 0.04 -0.55 8.34 8.05 2klqA12 PHE 717 HA 0.10 0.27 0.82 -0.75 4.62 5.05 2klqA12 PHE 717 HB2 0.00 -0.07 -0.10 -0.04 3.15 2.94 2klqA12 PHE 717 HB3 0.03 0.10 -0.10 -0.04 3.06 3.05 2klqA12 PHE 717 HD2 0.01 0.06 -0.11 -0.04 7.28 7.19 2klqA12 PHE 717 HE2 0.00 0.04 -0.08 -0.04 7.38 7.30 2klqA12 PHE 717 HZ 0.00 0.01 -0.05 -0.04 7.32 7.24 2klqA12 SER 718 H 0.12 0.02 0.09 -0.55 8.46 8.14 2klqA12 SER 718 HA -0.06 0.14 0.25 -0.75 4.49 4.06 2klqA12 SER 718 HB2 0.02 -0.05 0.12 -0.04 3.95 4.00 2klqA12 SER 718 HB3 0.01 0.12 0.06 -0.04 3.93 4.07 2klqA12 GLU 719 H 0.01 0.07 -0.21 -0.55 8.60 7.92 2klqA12 GLU 719 HA -0.08 0.12 0.35 -0.75 4.29 3.93 2klqA12 GLU 719 HB2 -0.19 0.02 0.00 -0.04 2.09 1.88 2klqA12 GLU 719 HB3 -0.19 0.06 -0.03 -0.04 1.99 1.80 2klqA12 GLU 719 HG2 -0.06 0.07 -0.03 -0.04 2.34 2.27 2klqA12 GLU 719 HG3 -0.04 0.01 -0.01 -0.04 2.34 2.26 2klqA12 TYR 720 H 0.08 0.09 -0.30 -0.55 8.29 7.61 2klqA12 TYR 720 HA -0.10 0.05 0.26 -0.75 4.56 4.02 2klqA12 TYR 720 HB2 -0.11 0.06 0.11 -0.04 3.06 3.07 2klqA12 TYR 720 HB3 -0.07 0.00 0.02 -0.04 2.98 2.90 2klqA12 TYR 720 HD2 -0.00 -0.01 -0.01 -0.04 7.15 7.08 2klqA12 TYR 720 HE2 0.03 0.01 0.00 -0.04 6.85 6.85 2klqA12 SER 721 H -0.43 0.63 -0.28 -0.55 8.46 7.84 2klqA12 SER 721 HA -0.34 0.02 0.44 -0.75 4.49 3.85 2klqA12 SER 721 HB2 -1.70 -0.02 -0.00 -0.04 3.95 2.18 2klqA12 SER 721 HB3 -0.41 0.11 0.06 -0.04 3.93 3.65 2klqA12 ARG 722 H -0.15 0.47 -0.10 -0.55 8.46 8.13 2klqA12 ARG 722 HA -0.03 0.04 0.36 -0.75 4.34 3.96 2klqA12 ARG 722 HB2 -0.01 0.09 0.19 -0.04 1.90 2.12 2klqA12 ARG 722 HB3 0.06 -0.02 0.05 -0.04 1.80 1.84 2klqA12 ARG 722 HG2 -0.06 0.37 0.17 -0.04 1.67 2.11 2klqA12 ARG 722 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.58 2klqA12 ARG 722 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 2klqA12 ARG 722 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2klqA12 ILE 723 H -0.11 0.47 -0.16 -0.55 8.25 7.89 2klqA12 ILE 723 HA -0.34 0.06 0.45 -0.75 4.18 3.59 2klqA12 ILE 723 HB -0.16 0.05 0.05 -0.04 1.89 1.80 2klqA12 ILE 723 HG12 -0.20 -0.07 -0.20 -0.04 1.49 0.98 2klqA12 ILE 723 HG13 -0.45 0.00 -0.01 -0.04 1.21 0.70 2klqA12 ILE 723 HG23 -0.19 0.01 -0.22 -0.04 0.93 0.50 2klqA12 ILE 723 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.78 2klqA12 SER 724 H -0.11 0.62 -0.09 -0.55 8.46 8.34 2klqA12 SER 724 HA -0.09 0.04 0.42 -0.75 4.49 4.10 2klqA12 SER 724 HB2 -0.11 -0.02 0.05 -0.04 3.95 3.82 2klqA12 SER 724 HB3 -0.10 -0.01 0.08 -0.04 3.93 3.85 2klqA12 ASN 725 H -0.06 0.68 -0.21 -0.55 8.53 8.39 2klqA12 ASN 725 HA 0.01 0.03 0.49 -0.75 4.76 4.53 2klqA12 ASN 725 HB2 -0.00 0.05 0.11 -0.04 2.88 3.00 2klqA12 ASN 725 HB3 0.02 0.13 0.13 -0.04 2.79 3.02 2klqA12 ASN 725 HD21 0.05 -0.01 -0.03 -0.04 7.03 7.00 2klqA12 ASN 725 HD22 0.05 0.02 -0.03 -0.04 7.74 7.74 2klqA12 LEU 726 H -0.03 0.46 -0.20 -0.55 8.37 8.06 2klqA12 LEU 726 HA 0.17 -0.02 0.45 -0.75 4.35 4.20 2klqA12 LEU 726 HB2 -0.04 -0.03 0.13 -0.04 1.64 1.65 2klqA12 LEU 726 HB3 -0.25 0.21 0.26 -0.04 1.64 1.82 2klqA12 LEU 726 HG 0.08 -0.08 -0.09 -0.04 1.64 1.51 2klqA12 LEU 726 HD13 -1.01 -0.01 -0.01 -0.04 0.93 -0.15 2klqA12 LEU 726 HD23 -0.25 0.01 -0.19 -0.04 0.89 0.42 2klqA12 ILE 727 H -0.02 0.38 -0.37 -0.55 8.25 7.69 2klqA12 ILE 727 HA 0.12 -0.03 0.34 -0.75 4.18 3.85 2klqA12 ILE 727 HB -0.01 0.20 0.22 -0.04 1.89 2.26 2klqA12 ILE 727 HG12 -0.03 0.07 -0.02 -0.04 1.49 1.47 2klqA12 ILE 727 HG13 0.11 -0.03 -0.06 -0.04 1.21 1.19 2klqA12 ILE 727 HG23 0.14 -0.00 -0.13 -0.04 0.93 0.89 2klqA12 ILE 727 HD13 0.10 -0.02 -0.06 -0.04 0.88 0.87 2klqA12 VAL 728 H 0.04 0.48 -0.10 -0.55 8.24 8.12 2klqA12 VAL 728 HA 0.06 0.08 0.36 -0.75 4.13 3.88 2klqA12 VAL 728 HB 0.04 0.05 0.22 -0.04 2.12 2.40 2klqA12 VAL 728 HG13 0.04 -0.01 -0.01 -0.04 0.97 0.95 2klqA12 VAL 728 HG23 0.02 0.08 0.10 -0.04 0.95 1.11 2klqA12 LEU 729 H 0.09 0.69 -0.03 -0.55 8.37 8.57 2klqA12 LEU 729 HA 0.06 0.02 0.37 -0.75 4.35 4.04 2klqA12 LEU 729 HB2 0.15 0.07 0.15 -0.04 1.64 1.97 2klqA12 LEU 729 HB3 0.10 -0.05 0.01 -0.04 1.64 1.65 2klqA12 LEU 729 HG 0.07 0.03 0.07 -0.04 1.64 1.77 2klqA12 LEU 729 HD13 0.09 -0.02 -0.08 -0.04 0.93 0.88 2klqA12 LEU 729 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 2klqA12 HIS 730 H 0.25 0.78 -0.06 -0.55 8.41 8.84 2klqA12 HIS 730 HA 0.05 -0.03 0.37 -0.75 4.63 4.27 2klqA12 HIS 730 HB2 0.44 0.01 0.11 -0.04 3.26 3.78 2klqA12 HIS 730 HB3 0.19 0.08 0.10 -0.04 3.20 3.53 2klqA12 HIS 730 HD2 -0.10 -0.00 -0.00 -0.04 6.97 6.82 2klqA12 HIS 730 HE1 0.18 -0.02 -0.11 -0.04 7.75 7.75 2klqA12 LEU 731 H 0.15 0.62 -0.15 -0.55 8.37 8.45 2klqA12 LEU 731 HA -0.01 0.00 0.48 -0.75 4.35 4.07 2klqA12 LEU 731 HB2 0.10 0.00 0.13 -0.04 1.64 1.83 2klqA12 LEU 731 HB3 0.07 0.14 0.18 -0.04 1.64 1.98 2klqA12 LEU 731 HG 0.02 -0.05 -0.20 -0.04 1.64 1.37 2klqA12 LEU 731 HD13 0.03 -0.06 0.12 -0.04 0.93 0.98 2klqA12 LEU 731 HD23 0.05 0.00 -0.13 -0.04 0.89 0.77 2klqA12 ARG 732 H 0.03 0.54 -0.13 -0.55 8.46 8.35 2klqA12 ARG 732 HA -0.00 0.01 0.38 -0.75 4.34 3.97 2klqA12 ARG 732 HB2 0.01 0.16 0.22 -0.04 1.90 2.25 2klqA12 ARG 732 HB3 0.00 -0.07 0.05 -0.04 1.80 1.75 2klqA12 ARG 732 HG2 0.02 -0.06 0.07 -0.04 1.67 1.65 2klqA12 ARG 732 HG3 0.03 0.36 0.16 -0.04 1.67 2.18 2klqA12 ARG 732 HD2 0.03 -0.05 -0.08 -0.04 3.22 3.08 2klqA12 ARG 732 HD3 0.02 -0.05 0.00 -0.04 3.22 3.15 2klqA12 LYS 733 H -0.04 0.57 -0.22 -0.55 8.42 8.18 2klqA12 LYS 733 HA -0.06 0.03 0.47 -0.75 4.32 4.00 2klqA12 LYS 733 HB2 -0.08 0.01 0.09 -0.04 1.87 1.85 2klqA12 LYS 733 HB3 -0.15 0.11 0.20 -0.04 1.79 1.91 2klqA12 LYS 733 HG2 -0.18 -0.02 -0.02 -0.04 1.46 1.20 2klqA12 LYS 733 HG3 -0.18 -0.03 -0.20 -0.04 1.46 1.01 2klqA12 LYS 733 HD2 -0.10 -0.02 -0.00 -0.04 1.69 1.53 2klqA12 LYS 733 HD3 -0.08 -0.07 0.15 -0.04 1.68 1.63 2klqA12 LYS 733 HE2 -0.06 0.04 0.02 -0.04 2.99 2.94 2klqA12 LYS 733 HE3 -0.09 -0.01 -0.00 -0.04 2.99 2.85 2klqA12 VAL 734 H -0.19 0.76 0.00 -0.55 8.24 8.27 2klqA12 VAL 734 HA -0.13 -0.07 0.43 -0.75 4.13 3.60 2klqA12 VAL 734 HB -0.09 -0.13 -0.15 -0.04 2.12 1.70 2klqA12 VAL 734 HG13 -0.45 0.02 -0.08 -0.04 0.97 0.43 2klqA12 VAL 734 HG23 -0.12 0.10 -0.04 -0.04 0.95 0.84 2klqA12 GLU 735 H -0.06 0.74 -0.08 -0.55 8.60 8.66 2klqA12 GLU 735 HA -0.03 0.02 0.51 -0.75 4.29 4.03 2klqA12 GLU 735 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.07 2klqA12 GLU 735 HB3 -0.01 0.00 0.08 -0.04 1.99 2.02 2klqA12 GLU 735 HG2 -0.02 0.30 0.10 -0.04 2.34 2.68 2klqA12 GLU 735 HG3 -0.02 0.07 -0.01 -0.04 2.34 2.34 2klqA12 GLU 736 H -0.04 0.25 -0.41 -0.55 8.60 7.85 2klqA12 GLU 736 HA -0.03 0.04 0.40 -0.75 4.29 3.95 2klqA12 GLU 736 HB2 -0.03 0.17 0.21 -0.04 2.09 2.40 2klqA12 GLU 736 HB3 -0.05 0.08 0.31 -0.04 1.99 2.29 2klqA12 GLU 736 HG2 -0.03 -0.01 -0.15 -0.04 2.34 2.10 2klqA12 GLU 736 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.27 2klqA12 GLU 737 H -0.06 0.69 0.14 -0.55 8.60 8.82 2klqA12 GLU 737 HA -0.04 0.19 0.71 -0.75 4.29 4.40 2klqA12 GLU 737 HB2 -0.07 0.01 0.14 -0.04 2.09 2.13 2klqA12 GLU 737 HB3 -0.04 -0.03 0.01 -0.04 1.99 1.88 2klqA12 GLU 737 HG2 -0.04 0.03 -0.08 -0.04 2.34 2.21 2klqA12 GLU 737 HG3 -0.05 0.03 0.03 -0.04 2.34 2.31 2klqA12 GLU 738 H -0.06 0.19 0.13 -0.55 8.60 8.32 2klqA12 GLU 738 HA -0.03 0.09 0.39 -0.75 4.29 3.98 2klqA12 GLU 738 HB2 -0.04 0.08 0.10 -0.04 2.09 2.18 2klqA12 GLU 738 HB3 -0.01 -0.03 0.13 -0.04 1.99 2.04 2klqA12 GLU 738 HG2 -0.08 -0.01 0.09 -0.04 2.34 2.30 2klqA12 GLU 738 HG3 -0.03 -0.01 0.00 -0.04 2.34 2.26 2klqA12 ASP 739 H -0.04 0.29 -0.40 -0.55 8.40 7.70 2klqA12 ASP 739 HA -0.03 0.28 0.30 -0.75 4.63 4.43 2klqA12 ASP 739 HB2 -0.03 0.08 -0.18 -0.04 2.71 2.54 2klqA12 ASP 739 HB3 -0.03 0.11 0.06 -0.04 2.70 2.79 2klqA12 GLU 740 H -0.04 0.71 -0.35 -0.55 8.60 8.38 2klqA12 GLU 740 HA -0.05 0.10 0.39 -0.75 4.29 3.98 2klqA12 GLU 740 HB2 -0.06 -0.01 0.02 -0.04 2.09 2.00 2klqA12 GLU 740 HB3 -0.10 -0.04 0.05 -0.04 1.99 1.85 2klqA12 GLU 740 HG2 -0.10 -0.00 0.05 -0.04 2.34 2.25 2klqA12 GLU 740 HG3 -0.08 0.23 0.16 -0.04 2.34 2.61 2klqA12 SER 741 H -0.03 0.11 -0.72 -0.55 8.46 7.27 2klqA12 SER 741 HA -0.03 -0.07 -0.30 -0.75 4.49 3.34 2klqA12 SER 741 HB2 -0.00 0.19 -0.03 -0.04 3.95 4.06 2klqA12 SER 741 HB3 -0.00 -0.05 0.08 -0.04 3.93 3.92 2klqA12 ALA 742 H 0.02 0.05 -0.58 -0.55 8.40 7.35 2klqA12 ALA 742 HA 0.09 0.35 0.82 -0.75 4.34 4.85 2klqA12 ALA 742 HB3 0.10 -0.02 -0.48 -0.04 1.41 0.97 2klqA12 LEU 743 H 0.16 0.71 0.25 -0.55 8.37 8.95 2klqA12 LEU 743 HA 0.26 0.13 0.63 -0.75 4.35 4.61 2klqA12 LEU 743 HB2 0.18 0.08 -0.25 -0.04 1.64 1.61 2klqA12 LEU 743 HB3 0.32 0.05 -0.05 -0.04 1.64 1.91 2klqA12 LEU 743 HG 0.15 -0.14 0.12 -0.04 1.64 1.73 2klqA12 LEU 743 HD13 0.14 0.02 0.08 -0.04 0.93 1.13 2klqA12 LEU 743 HD23 0.34 0.01 -0.08 -0.04 0.89 1.12 2klqA12 LYS 744 H -0.00 0.14 0.16 -0.55 8.42 8.16 2klqA12 LYS 744 HA -0.11 0.26 0.67 -0.75 4.32 4.38 2klqA12 LYS 744 HB2 -0.05 -0.04 0.14 -0.04 1.87 1.89 2klqA12 LYS 744 HB3 -0.08 -0.12 0.09 -0.04 1.79 1.65 2klqA12 LYS 744 HG2 -0.32 0.23 0.03 -0.04 1.46 1.37 2klqA12 LYS 744 HG3 -0.40 -0.00 0.04 -0.04 1.46 1.05 2klqA12 LYS 744 HD2 -0.09 -0.01 0.04 -0.04 1.69 1.58 2klqA12 LYS 744 HD3 -0.10 -0.06 0.05 -0.04 1.68 1.53 2klqA12 LYS 744 HE2 -0.20 0.09 0.04 -0.04 2.99 2.87 2klqA12 LYS 744 HE3 -0.28 0.02 -0.00 -0.04 2.99 2.69 2klqA12 ARG 745 H -0.04 0.24 0.23 -0.55 8.46 8.33 2klqA12 ARG 745 HA -0.01 0.17 0.37 -0.75 4.34 4.11 2klqA12 ARG 745 HB2 -0.02 -0.08 0.15 -0.04 1.90 1.91 2klqA12 ARG 745 HB3 -0.02 0.07 0.06 -0.04 1.80 1.87 2klqA12 ARG 745 HG2 -0.02 0.08 0.08 -0.04 1.67 1.76 2klqA12 ARG 745 HG3 -0.03 -0.01 0.17 -0.04 1.67 1.76 2klqA12 ARG 745 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 2klqA12 ARG 745 HD3 -0.01 0.05 -0.00 -0.04 3.22 3.22 2klqA12 SER 746 H -0.03 0.15 0.05 -0.55 8.46 8.09 2klqA12 SER 746 HA -0.03 0.11 0.34 -0.75 4.49 4.16 2klqA12 SER 746 HB2 -0.02 0.01 0.05 -0.04 3.95 3.95 2klqA12 SER 746 HB3 -0.01 0.08 0.06 -0.04 3.93 4.01 2klqA12 GLU 747 H 0.01 0.03 -0.58 -0.55 8.60 7.51 2klqA12 GLU 747 HA 0.07 0.08 0.37 -0.75 4.29 4.07 2klqA12 GLU 747 HB2 0.04 -0.05 0.07 -0.04 2.09 2.11 2klqA12 GLU 747 HB3 0.11 0.17 0.06 -0.04 1.99 2.29 2klqA12 GLU 747 HG2 0.13 0.02 0.01 -0.04 2.34 2.46 2klqA12 GLU 747 HG3 0.24 0.00 -0.05 -0.04 2.34 2.49 2klqA12 LEU 748 H 0.03 0.44 -0.22 -0.55 8.37 8.07 2klqA12 LEU 748 HA 0.02 0.05 0.38 -0.75 4.35 4.04 2klqA12 LEU 748 HB2 -0.03 0.06 0.08 -0.04 1.64 1.71 2klqA12 LEU 748 HB3 -0.10 0.18 0.20 -0.04 1.64 1.88 2klqA12 LEU 748 HG -0.38 -0.04 -0.23 -0.04 1.64 0.94 2klqA12 LEU 748 HD13 -0.50 -0.00 -0.03 -0.04 0.93 0.35 2klqA12 LEU 748 HD23 -0.09 0.01 -0.06 -0.04 0.89 0.70 2klqA12 VAL 749 H -0.12 0.48 -0.13 -0.55 8.24 7.92 2klqA12 VAL 749 HA -0.20 0.03 0.37 -0.75 4.13 3.58 2klqA12 VAL 749 HB -0.06 0.09 0.10 -0.04 2.12 2.21 2klqA12 VAL 749 HG13 -0.05 -0.01 -0.02 -0.04 0.97 0.85 2klqA12 VAL 749 HG23 -0.09 0.06 -0.04 -0.04 0.95 0.85 2klqA12 ASN 750 H -0.06 0.37 -0.41 -0.55 8.53 7.88 2klqA12 ASN 750 HA -0.02 -0.01 0.27 -0.75 4.76 4.25 2klqA12 ASN 750 HB2 0.02 0.14 0.15 -0.04 2.88 3.16 2klqA12 ASN 750 HB3 0.10 0.13 0.25 -0.04 2.79 3.23 2klqA12 ASN 750 HD21 0.09 -0.02 0.00 -0.04 7.03 7.06 2klqA12 ASN 750 HD22 0.06 0.00 -0.04 -0.04 7.74 7.72 2klqA12 TRP 751 H 0.12 0.63 0.00 -0.55 7.97 8.17 2klqA12 TRP 751 HA 0.02 0.05 0.38 -0.75 4.62 4.31 2klqA12 TRP 751 HB2 0.04 -0.02 0.07 -0.04 3.23 3.28 2klqA12 TRP 751 HB3 0.03 0.00 0.10 -0.04 3.23 3.32 2klqA12 TRP 751 HD1 0.01 0.08 -0.05 -0.04 7.22 7.22 2klqA12 TRP 751 HE1 -0.49 -0.06 -0.00 -0.04 10.20 9.61 2klqA12 TRP 751 HE3 0.07 -0.05 -0.24 -0.04 7.59 7.33 2klqA12 TRP 751 HZ2 -0.14 0.00 -0.01 -0.04 7.44 7.25 2klqA12 TRP 751 HZ3 0.11 -0.02 -0.05 -0.04 7.13 7.13 2klqA12 TRP 751 HH2 0.08 -0.01 -0.00 -0.04 7.19 7.21 2klqA12 TYR 752 H -0.61 0.37 -0.47 -0.55 8.29 7.03 2klqA12 TYR 752 HA -0.72 0.02 0.38 -0.75 4.56 3.49 2klqA12 TYR 752 HB2 -1.04 0.16 0.12 -0.04 3.06 2.26 2klqA12 TYR 752 HB3 -0.46 0.10 0.18 -0.04 2.98 2.76 2klqA12 TYR 752 HD2 -0.41 0.02 -0.02 -0.04 7.15 6.69 2klqA12 TYR 752 HE2 -0.15 0.02 -0.05 -0.04 6.85 6.63 2klqA12 LEU 753 H -0.14 0.73 -0.02 -0.55 8.37 8.40 2klqA12 LEU 753 HA -0.26 -0.04 0.33 -0.75 4.35 3.63 2klqA12 LEU 753 HB2 -0.06 0.14 0.12 -0.04 1.64 1.80 2klqA12 LEU 753 HB3 -0.08 -0.06 0.03 -0.04 1.64 1.48 2klqA12 LEU 753 HG -0.07 0.48 0.13 -0.04 1.64 2.14 2klqA12 LEU 753 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.76 2klqA12 LEU 753 HD23 -0.07 -0.04 -0.02 -0.04 0.89 0.71 2klqA12 LYS 754 H -0.03 0.47 -0.24 -0.55 8.42 8.06 2klqA12 LYS 754 HA -0.01 0.02 0.41 -0.75 4.32 3.98 2klqA12 LYS 754 HB2 0.10 0.09 0.14 -0.04 1.87 2.16 2klqA12 LYS 754 HB3 0.07 -0.01 0.02 -0.04 1.79 1.82 2klqA12 LYS 754 HG2 0.05 -0.03 -0.00 -0.04 1.46 1.44 2klqA12 LYS 754 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 2klqA12 LYS 754 HD2 -0.01 -0.13 -0.07 -0.04 1.69 1.44 2klqA12 LYS 754 HD3 0.03 0.20 0.03 -0.04 1.68 1.90 2klqA12 LYS 754 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2klqA12 LYS 754 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 2klqA12 GLU 755 H -0.02 0.39 -0.40 -0.55 8.60 8.02 2klqA12 GLU 755 HA 0.05 0.11 0.67 -0.75 4.29 4.37 2klqA12 GLU 755 HB2 0.08 0.08 0.22 -0.04 2.09 2.43 2klqA12 GLU 755 HB3 0.12 -0.07 0.04 -0.04 1.99 2.04 2klqA12 GLU 755 HG2 0.43 0.24 0.05 -0.04 2.34 3.02 2klqA12 GLU 755 HG3 0.55 -0.06 -0.00 -0.04 2.34 2.79 2klqA12 ILE 756 H -0.26 0.67 0.10 -0.55 8.25 8.22 2klqA12 ILE 756 HA -0.13 0.05 0.33 -0.75 4.18 3.67 2klqA12 ILE 756 HB -0.26 -0.09 0.07 -0.04 1.89 1.57 2klqA12 ILE 756 HG12 -0.52 0.34 0.14 -0.04 1.49 1.41 2klqA12 ILE 756 HG13 -0.26 0.02 -0.19 -0.04 1.21 0.74 2klqA12 ILE 756 HG23 -0.64 0.02 0.02 -0.04 0.93 0.29 2klqA12 ILE 756 HD13 -0.61 -0.04 -0.11 -0.04 0.88 0.08 2klqA12 GLU 757 H -0.11 0.35 -0.55 -0.55 8.60 7.75 2klqA12 GLU 757 HA -0.08 -0.05 0.31 -0.75 4.29 3.72 2klqA12 GLU 757 HB2 -0.04 -0.07 0.08 -0.04 2.09 2.01 2klqA12 GLU 757 HB3 -0.06 0.26 0.13 -0.04 1.99 2.28 2klqA12 GLU 757 HG2 -0.03 0.31 -0.04 -0.04 2.34 2.54 2klqA12 GLU 757 HG3 -0.02 -0.03 -0.20 -0.04 2.34 2.04 2klqA12 SER 758 H -0.04 0.33 -0.52 -0.55 8.46 7.68 2klqA12 SER 758 HA -0.02 0.08 0.35 -0.75 4.49 4.14 2klqA12 SER 758 HB2 -0.02 0.04 0.05 -0.04 3.95 3.98 2klqA12 SER 758 HB3 -0.01 -0.04 0.07 -0.04 3.93 3.92 2klqA12 GLU 759 H -0.05 0.52 -0.25 -0.55 8.60 8.27 2klqA12 GLU 759 HA -0.02 0.18 0.72 -0.75 4.29 4.42 2klqA12 GLU 759 HB2 -0.03 -0.07 0.13 -0.04 2.09 2.09 2klqA12 GLU 759 HB3 -0.03 -0.01 0.03 -0.04 1.99 1.94 2klqA12 GLU 759 HG2 -0.08 0.12 0.12 -0.04 2.34 2.47 2klqA12 GLU 759 HG3 -0.06 -0.04 -0.25 -0.04 2.34 1.95 2klqA12 ILE 760 H -0.04 0.33 -0.51 -0.55 8.25 7.47 2klqA12 ILE 760 HA -0.04 -0.07 0.53 -0.75 4.18 3.85 2klqA12 ILE 760 HB -0.04 0.23 0.19 -0.04 1.89 2.22 2klqA12 ILE 760 HG12 -0.08 0.32 -0.08 -0.04 1.49 1.60 2klqA12 ILE 760 HG13 -0.08 -0.05 -0.09 -0.04 1.21 0.95 2klqA12 ILE 760 HG23 -0.04 -0.04 -0.16 -0.04 0.93 0.65 2klqA12 ILE 760 HD13 -0.08 -0.05 -0.26 -0.04 0.88 0.45 2klqA12 ASP 761 H -0.02 0.33 0.33 -0.55 8.40 8.49 2klqA12 ASP 761 HA -0.02 0.19 0.67 -0.75 4.63 4.72 2klqA12 ASP 761 HB2 -0.01 0.08 0.09 -0.04 2.71 2.83 2klqA12 ASP 761 HB3 -0.01 -0.07 0.14 -0.04 2.70 2.72 2klqA12 SER 762 H -0.02 0.13 0.04 -0.55 8.46 8.05 2klqA12 SER 762 HA -0.02 0.28 0.88 -0.75 4.49 4.88 2klqA12 SER 762 HB2 -0.02 -0.07 0.04 -0.04 3.95 3.87 2klqA12 SER 762 HB3 -0.01 -0.08 0.07 -0.04 3.93 3.87 2klqA12 GLU 763 H -0.02 0.27 0.15 -0.55 8.60 8.45 2klqA12 GLU 763 HA -0.03 0.13 0.31 -0.75 4.29 3.95 2klqA12 GLU 763 HB2 -0.02 0.10 0.13 -0.04 2.09 2.26 2klqA12 GLU 763 HB3 -0.02 0.01 0.11 -0.04 1.99 2.05 2klqA12 GLU 763 HG2 -0.02 0.07 0.01 -0.04 2.34 2.37 2klqA12 GLU 763 HG3 -0.02 -0.05 -0.05 -0.04 2.34 2.18 2klqA12 GLU 764 H -0.02 0.12 -0.21 -0.55 8.60 7.94 2klqA12 GLU 764 HA -0.02 0.09 0.35 -0.75 4.29 3.96 2klqA12 GLU 764 HB2 -0.02 -0.03 0.02 -0.04 2.09 2.03 2klqA12 GLU 764 HB3 -0.01 0.05 -0.04 -0.04 1.99 1.94 2klqA12 GLU 764 HG2 -0.01 0.05 0.04 -0.04 2.34 2.37 2klqA12 GLU 764 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.29 2klqA12 GLU 765 H -0.03 0.24 -0.32 -0.55 8.60 7.95 2klqA12 GLU 765 HA -0.03 0.04 0.32 -0.75 4.29 3.86 2klqA12 GLU 765 HB2 -0.04 0.11 0.15 -0.04 2.09 2.27 2klqA12 GLU 765 HB3 -0.04 0.05 0.06 -0.04 1.99 2.02 2klqA12 GLU 765 HG2 -0.02 -0.06 0.12 -0.04 2.34 2.33 2klqA12 GLU 765 HG3 -0.02 0.00 0.15 -0.04 2.34 2.43 2klqA12 LEU 766 H -0.04 0.25 -0.21 -0.55 8.37 7.82 2klqA12 LEU 766 HA -0.08 0.07 0.35 -0.75 4.35 3.94 2klqA12 LEU 766 HB2 -0.06 0.03 0.06 -0.04 1.64 1.63 2klqA12 LEU 766 HB3 -0.04 0.08 0.14 -0.04 1.64 1.77 2klqA12 LEU 766 HG -0.05 -0.03 -0.16 -0.04 1.64 1.35 2klqA12 LEU 766 HD13 -0.10 -0.00 -0.00 -0.04 0.93 0.78 2klqA12 LEU 766 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.79 2klqA12 ILE 767 H -0.03 0.72 -0.00 -0.55 8.25 8.38 2klqA12 ILE 767 HA -0.03 0.03 0.40 -0.75 4.18 3.82 2klqA12 ILE 767 HB -0.02 0.05 0.15 -0.04 1.89 2.03 2klqA12 ILE 767 HG12 -0.02 -0.01 0.01 -0.04 1.49 1.43 2klqA12 ILE 767 HG13 -0.03 0.22 0.03 -0.04 1.21 1.39 2klqA12 ILE 767 HG23 -0.02 -0.00 -0.09 -0.04 0.93 0.77 2klqA12 ILE 767 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.72 2klqA12 ASN 768 H -0.03 0.72 -0.15 -0.55 8.53 8.52 2klqA12 ASN 768 HA -0.04 0.01 0.39 -0.75 4.76 4.36 2klqA12 ASN 768 HB2 -0.03 -0.02 0.09 -0.04 2.88 2.89 2klqA12 ASN 768 HB3 -0.04 0.14 0.20 -0.04 2.79 3.05 2klqA12 ASN 768 HD21 -0.05 0.16 0.01 -0.04 7.03 7.10 2klqA12 ASN 768 HD22 -0.07 -0.13 -0.09 -0.04 7.74 7.41 2klqA12 LYS 769 H -0.05 0.65 -0.06 -0.55 8.42 8.40 2klqA12 LYS 769 HA -0.03 -0.04 0.34 -0.75 4.32 3.84 2klqA12 LYS 769 HB2 -0.08 0.11 0.19 -0.04 1.87 2.05 2klqA12 LYS 769 HB3 -0.00 -0.03 -0.01 -0.04 1.79 1.71 2klqA12 LYS 769 HG2 -0.06 0.10 0.10 -0.04 1.46 1.56 2klqA12 LYS 769 HG3 -0.11 0.01 -0.02 -0.04 1.46 1.29 2klqA12 LYS 769 HD2 0.09 0.01 0.00 -0.04 1.69 1.75 2klqA12 LYS 769 HD3 -0.01 -0.08 0.03 -0.04 1.68 1.57 2klqA12 LYS 769 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2klqA12 LYS 769 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2klqA12 LYS 770 H -0.04 0.75 -0.16 -0.55 8.42 8.42 2klqA12 LYS 770 HA -0.00 -0.01 0.38 -0.75 4.32 3.93 2klqA12 LYS 770 HB2 -0.04 0.04 0.09 -0.04 1.87 1.92 2klqA12 LYS 770 HB3 -0.03 0.10 0.15 -0.04 1.79 1.96 2klqA12 LYS 770 HG2 -0.03 -0.02 -0.13 -0.04 1.46 1.24 2klqA12 LYS 770 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.38 2klqA12 LYS 770 HD2 -0.03 0.00 -0.04 -0.04 1.69 1.58 2klqA12 LYS 770 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.56 2klqA12 LYS 770 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 2klqA12 LYS 770 HE3 -0.04 0.04 -0.09 -0.04 2.99 2.86 2klqA12 ARG 771 H -0.04 0.66 -0.13 -0.55 8.46 8.40 2klqA12 ARG 771 HA -0.04 0.03 0.56 -0.75 4.34 4.14 2klqA12 ARG 771 HB2 -0.04 0.11 0.21 -0.04 1.90 2.13 2klqA12 ARG 771 HB3 -0.03 -0.07 0.03 -0.04 1.80 1.69 2klqA12 ARG 771 HG2 -0.03 0.21 0.07 -0.04 1.67 1.88 2klqA12 ARG 771 HG3 -0.02 -0.06 -0.02 -0.04 1.67 1.53 2klqA12 ARG 771 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2klqA12 ARG 771 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 2klqA12 ILE 772 H -0.09 0.70 -0.05 -0.55 8.25 8.25 2klqA12 ILE 772 HA -0.16 0.01 0.34 -0.75 4.18 3.61 2klqA12 ILE 772 HB -0.18 0.11 0.10 -0.04 1.89 1.88 2klqA12 ILE 772 HG12 -0.18 0.44 0.05 -0.04 1.49 1.75 2klqA12 ILE 772 HG13 -0.37 -0.15 -0.10 -0.04 1.21 0.55 2klqA12 ILE 772 HG23 -0.55 -0.03 -0.20 -0.04 0.93 0.11 2klqA12 ILE 772 HD13 -0.52 -0.02 -0.05 -0.04 0.88 0.26 2klqA12 ILE 773 H -0.07 0.69 -0.10 -0.55 8.25 8.22 2klqA12 ILE 773 HA -0.16 0.01 0.34 -0.75 4.18 3.63 2klqA12 ILE 773 HB -0.21 0.03 0.09 -0.04 1.89 1.77 2klqA12 ILE 773 HG12 -0.30 0.00 -0.05 -0.04 1.49 1.09 2klqA12 ILE 773 HG13 -0.18 -0.03 -0.11 -0.04 1.21 0.84 2klqA12 ILE 773 HG23 -0.01 0.03 0.09 -0.04 0.93 1.00 2klqA12 ILE 773 HD13 -0.49 -0.01 -0.02 -0.04 0.88 0.33 2klqA12 GLU 774 H -0.05 0.47 -0.29 -0.55 8.60 8.18 2klqA12 GLU 774 HA -0.02 -0.01 0.40 -0.75 4.29 3.90 2klqA12 GLU 774 HB2 -0.03 0.11 0.18 -0.04 2.09 2.31 2klqA12 GLU 774 HB3 -0.03 0.14 0.23 -0.04 1.99 2.28 2klqA12 GLU 774 HG2 -0.04 0.00 0.01 -0.04 2.34 2.27 2klqA12 GLU 774 HG3 -0.03 -0.03 -0.10 -0.04 2.34 2.13 2klqA12 LYS 775 H -0.00 0.72 -0.06 -0.55 8.42 8.52 2klqA12 LYS 775 HA 0.12 -0.01 0.38 -0.75 4.32 4.05 2klqA12 LYS 775 HB2 0.05 0.08 0.16 -0.04 1.87 2.12 2klqA12 LYS 775 HB3 0.17 -0.06 0.02 -0.04 1.79 1.88 2klqA12 LYS 775 HG2 0.06 -0.05 0.03 -0.04 1.46 1.45 2klqA12 LYS 775 HG3 0.01 0.23 0.07 -0.04 1.46 1.73 2klqA12 LYS 775 HD2 0.04 -0.03 -0.06 -0.04 1.69 1.60 2klqA12 LYS 775 HD3 0.03 -0.04 -0.14 -0.04 1.68 1.49 2klqA12 LYS 775 HE2 0.22 -0.00 -0.02 -0.04 2.99 3.14 2klqA12 LYS 775 HE3 0.12 0.00 -0.01 -0.04 2.99 3.06 2klqA12 VAL 776 H 0.04 0.61 -0.21 -0.55 8.24 8.13 2klqA12 VAL 776 HA 0.19 0.05 0.62 -0.75 4.13 4.23 2klqA12 VAL 776 HB 0.21 -0.03 0.02 -0.04 2.12 2.28 2klqA12 VAL 776 HG13 0.09 0.06 -0.02 -0.04 0.97 1.06 2klqA12 VAL 776 HG23 -0.00 0.04 -0.03 -0.04 0.95 0.91 2klqA12 ILE 777 H 0.04 0.49 -0.17 -0.55 8.25 8.06 2klqA12 ILE 777 HA 0.02 0.03 0.47 -0.75 4.18 3.94 2klqA12 ILE 777 HB 0.02 0.14 0.19 -0.04 1.89 2.20 2klqA12 ILE 777 HG12 -0.02 -0.05 0.02 -0.04 1.49 1.40 2klqA12 ILE 777 HG13 -0.03 0.31 0.13 -0.04 1.21 1.58 2klqA12 ILE 777 HG23 0.00 -0.03 -0.07 -0.04 0.93 0.80 2klqA12 ILE 777 HD13 -0.05 -0.05 -0.04 -0.04 0.88 0.69 2klqA12 HIS 778 H 0.14 0.65 -0.10 -0.55 8.41 8.55 2klqA12 HIS 778 HA 0.08 0.03 0.36 -0.75 4.63 4.35 2klqA12 HIS 778 HB2 -0.02 0.02 0.07 -0.04 3.26 3.29 2klqA12 HIS 778 HB3 0.01 0.10 0.18 -0.04 3.20 3.45 2klqA12 HIS 778 HD2 0.09 0.01 -0.04 -0.04 6.97 6.98 2klqA12 HIS 778 HE1 -0.57 0.01 -0.02 -0.04 7.75 7.12 2klqA12 ARG 779 H 0.13 0.66 -0.14 -0.55 8.46 8.55 2klqA12 ARG 779 HA -0.02 -0.04 0.46 -0.75 4.34 3.98 2klqA12 ARG 779 HB2 0.25 0.06 0.16 -0.04 1.90 2.33 2klqA12 ARG 779 HB3 0.21 0.09 0.23 -0.04 1.80 2.28 2klqA12 ARG 779 HG2 0.19 -0.05 -0.19 -0.04 1.67 1.58 2klqA12 ARG 779 HG3 0.31 -0.04 0.08 -0.04 1.67 1.98 2klqA12 ARG 779 HD2 0.20 -0.02 0.01 -0.04 3.22 3.37 2klqA12 ARG 779 HD3 0.32 0.01 -0.01 -0.04 3.22 3.50 2klqA12 LEU 780 H -0.00 0.73 -0.14 -0.55 8.37 8.40 2klqA12 LEU 780 HA -0.40 -0.05 0.30 -0.75 4.35 3.44 2klqA12 LEU 780 HB2 -0.29 0.04 0.09 -0.04 1.64 1.44 2klqA12 LEU 780 HB3 -0.11 0.16 0.21 -0.04 1.64 1.86 2klqA12 LEU 780 HG -0.21 -0.01 -0.31 -0.04 1.64 1.07 2klqA12 LEU 780 HD13 -0.58 -0.03 -0.17 -0.04 0.93 0.11 2klqA12 LEU 780 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 2klqA12 THR 781 H -0.10 0.59 -0.22 -0.55 8.28 8.00 2klqA12 THR 781 HA -0.22 0.04 0.28 -0.75 4.39 3.74 2klqA12 THR 781 HB -0.24 -0.04 0.08 -0.04 4.32 4.08 2klqA12 THR 781 HG23 -0.09 -0.01 -0.03 -0.04 1.22 1.04 2klqA12 HIS 782 H -0.16 0.20 -0.55 -0.55 8.41 7.35 2klqA12 HIS 782 HA -0.15 0.23 1.06 -0.75 4.63 5.02 2klqA12 HIS 782 HB2 -1.09 0.06 0.18 -0.04 3.26 2.37 2klqA12 HIS 782 HB3 -0.61 -0.03 0.02 -0.04 3.20 2.53 2klqA12 HIS 782 HD2 -0.32 0.10 0.03 -0.04 6.97 6.74 2klqA12 HIS 782 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 2klqA12 TYR 783 H -0.36 0.23 0.25 -0.55 8.29 7.86 2klqA12 TYR 783 HA 0.03 0.09 0.25 -0.75 4.56 4.17 2klqA12 TYR 783 HB2 0.01 -0.05 0.21 -0.04 3.06 3.20 2klqA12 TYR 783 HB3 0.01 0.02 0.06 -0.04 2.98 3.03 2klqA12 TYR 783 HD2 -0.01 0.01 0.03 -0.04 7.15 7.14 2klqA12 TYR 783 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 2klqA12 ASP 784 H 0.12 0.32 0.15 -0.55 8.40 8.44 2klqA12 ASP 784 HA 0.10 0.11 0.47 -0.75 4.63 4.56 2klqA12 ASP 784 HB2 -0.02 0.00 0.07 -0.04 2.71 2.72 2klqA12 ASP 784 HB3 0.05 0.02 0.04 -0.04 2.70 2.77 2klqA12 HIS 785 H 0.01 0.11 -0.30 -0.55 8.41 7.68 2klqA12 HIS 785 HA -0.09 0.08 0.16 -0.75 4.63 4.02 2klqA12 HIS 785 HB2 -0.03 0.16 -0.26 -0.04 3.26 3.10 2klqA12 HIS 785 HB3 -0.02 0.12 -0.00 -0.04 3.20 3.25 2klqA12 HIS 785 HD2 -0.03 -0.00 0.14 -0.04 6.97 7.03 2klqA12 HIS 785 HE1 -0.05 -0.05 0.03 -0.04 7.75 7.63 2klqA12 VAL 786 H -0.12 0.07 -0.29 -0.55 8.24 7.35 2klqA12 VAL 786 HA -0.03 0.20 0.46 -0.75 4.13 4.00 2klqA12 VAL 786 HB -0.01 0.09 -0.04 -0.04 2.12 2.12 2klqA12 VAL 786 HG13 -0.36 -0.04 -0.01 -0.04 0.97 0.53 2klqA12 VAL 786 HG23 0.05 -0.01 0.08 -0.04 0.95 1.03 2klqA12 LEU 787 H -0.23 0.13 -0.86 -0.55 8.37 6.87 2klqA12 LEU 787 HA -0.14 0.07 0.63 -0.75 4.35 4.16 2klqA12 LEU 787 HB2 -0.14 -0.03 -0.06 -0.04 1.64 1.37 2klqA12 LEU 787 HB3 -0.21 0.00 -0.27 -0.04 1.64 1.12 2klqA12 LEU 787 HG -0.24 -0.03 -0.52 -0.04 1.64 0.81 2klqA12 LEU 787 HD13 -0.19 -0.03 -0.10 -0.04 0.93 0.57 2klqA12 LEU 787 HD23 -0.53 0.05 -0.08 -0.04 0.89 0.29 2klqA12 ILE 788 H -0.06 0.76 0.35 -0.55 8.25 8.75 2klqA12 ILE 788 HA -0.08 0.13 0.48 -0.75 4.18 3.95 2klqA12 ILE 788 HB -0.02 -0.01 -0.01 -0.04 1.89 1.81 2klqA12 ILE 788 HG12 -0.01 -0.03 -0.11 -0.04 1.49 1.30 2klqA12 ILE 788 HG13 -0.03 0.16 -0.08 -0.04 1.21 1.22 2klqA12 ILE 788 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.74 2klqA12 ILE 788 HD13 -0.02 -0.04 -0.45 -0.04 0.88 0.32 2klqA12 GLU 789 H -0.05 0.23 0.06 -0.55 8.60 8.30 2klqA12 GLU 789 HA -0.00 0.26 1.16 -0.75 4.29 4.95 2klqA12 GLU 789 HB2 -0.01 -0.04 -0.13 -0.04 2.09 1.87 2klqA12 GLU 789 HB3 -0.05 0.02 -0.10 -0.04 1.99 1.81 2klqA12 GLU 789 HG2 -0.06 0.04 0.02 -0.04 2.34 2.30 2klqA12 GLU 789 HG3 -0.02 -0.04 0.00 -0.04 2.34 2.24 2klqA12 LEU 790 H 0.05 0.83 0.19 -0.55 8.37 8.90 2klqA12 LEU 790 HA 0.01 0.14 0.87 -0.75 4.35 4.61 2klqA12 LEU 790 HB2 0.06 -0.03 0.14 -0.04 1.64 1.77 2klqA12 LEU 790 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.56 2klqA12 LEU 790 HG 0.02 0.01 -0.14 -0.04 1.64 1.49 2klqA12 LEU 790 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.84 2klqA12 LEU 790 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 2klqA12 THR 791 H 0.01 0.30 0.11 -0.55 8.28 8.15 2klqA12 THR 791 HA 0.03 0.02 0.43 -0.75 4.39 4.12 2klqA12 THR 791 HB -0.00 -0.07 0.02 -0.04 4.32 4.22 2klqA12 THR 791 HG23 -0.00 0.06 0.04 -0.04 1.22 1.27 2klqA12 GLN 792 H 0.07 0.19 0.25 -0.55 8.47 8.43 2klqA12 GLN 792 HA 0.06 0.12 0.31 -0.75 4.36 4.10 2klqA12 GLN 792 HB2 0.16 -0.01 0.04 -0.04 2.15 2.30 2klqA12 GLN 792 HB3 0.40 0.06 0.06 -0.04 2.02 2.51 2klqA12 GLN 792 HG2 0.06 0.07 -0.29 -0.04 2.40 2.19 2klqA12 GLN 792 HG3 0.07 -0.04 -0.06 -0.04 2.39 2.32 2klqA12 GLN 792 HE21 0.00 0.05 -0.14 -0.04 6.97 6.84 2klqA12 GLN 792 HE22 -0.08 -0.10 -0.13 -0.04 7.69 7.34 2klqA12 ALA 793 H 0.00 0.03 -0.53 -0.55 8.40 7.36 2klqA12 ALA 793 HA -0.04 0.03 0.27 -0.75 4.34 3.84 2klqA12 ALA 793 HB3 -0.04 -0.03 -0.03 -0.04 1.41 1.28 2klqA12 GLY 794 H -0.02 0.43 -0.30 -0.55 8.43 8.00 2klqA12 GLY 794 HA2 -0.02 0.26 0.79 -0.51 4.01 4.53 2klqA12 GLY 794 HA3 -0.02 -0.01 0.28 -0.51 4.01 3.75 2klqA12 LEU 795 H -0.03 0.19 -0.55 -0.55 8.37 7.43 2klqA12 LEU 795 HA -0.07 0.20 0.85 -0.75 4.35 4.57 2klqA12 LEU 795 HB2 -0.12 -0.09 0.16 -0.04 1.64 1.54 2klqA12 LEU 795 HB3 -0.21 -0.00 -0.02 -0.04 1.64 1.37 2klqA12 LEU 795 HG -0.04 0.27 -0.34 -0.04 1.64 1.49 2klqA12 LEU 795 HD13 -0.18 -0.03 -0.23 -0.04 0.93 0.45 2klqA12 LEU 795 HD23 -0.08 0.02 -0.24 -0.04 0.89 0.55 2klqA12 LYS 796 H -0.04 0.48 0.24 -0.55 8.42 8.54 2klqA12 LYS 796 HA -0.04 0.18 0.62 -0.75 4.32 4.33 2klqA12 LYS 796 HB2 0.02 -0.06 0.04 -0.04 1.87 1.83 2klqA12 LYS 796 HB3 0.01 0.00 0.03 -0.04 1.79 1.79 2klqA12 LYS 796 HG2 -0.09 -0.05 0.03 -0.04 1.46 1.31 2klqA12 LYS 796 HG3 0.09 -0.01 -0.02 -0.04 1.46 1.48 2klqA12 LYS 796 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.57 2klqA12 LYS 796 HD3 -0.11 0.11 -0.30 -0.04 1.68 1.33 2klqA12 LYS 796 HE2 -0.54 -0.02 -0.08 -0.04 2.99 2.30 2klqA12 LYS 796 HE3 -0.31 -0.03 -0.04 -0.04 2.99 2.56 2klqA12 GLY 797 H -0.01 0.16 0.09 -0.55 8.43 8.12 2klqA12 GLY 797 HA2 -0.02 0.30 0.59 -0.51 4.01 4.37 2klqA12 GLY 797 HA3 -0.01 0.03 0.40 -0.51 4.01 3.92 2klqA12 SER 798 H -0.01 0.45 -0.71 -0.55 8.46 7.64 2klqA12 SER 798 HA -0.00 0.14 0.55 -0.75 4.49 4.42 2klqA12 SER 798 HB2 -0.02 -0.02 -0.11 -0.04 3.95 3.76 2klqA12 SER 798 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 2klqA12 THR 799 H -0.04 0.39 -0.12 -0.55 8.28 7.97 2klqA12 THR 799 HA -0.05 0.15 0.57 -0.75 4.39 4.30 2klqA12 THR 799 HB -0.21 0.07 -0.37 -0.04 4.32 3.76 2klqA12 THR 799 HG23 -0.10 0.05 -0.16 -0.04 1.22 0.98 2klqA12 GLU 800 H -0.05 0.03 0.13 -0.55 8.60 8.17 2klqA12 GLU 800 HA -0.01 0.16 0.46 -0.75 4.29 4.14 2klqA12 GLU 800 HB2 0.00 0.02 0.10 -0.04 2.09 2.17 2klqA12 GLU 800 HB3 -0.01 -0.19 0.12 -0.04 1.99 1.87 2klqA12 GLU 800 HG2 -0.01 0.11 -0.35 -0.04 2.34 2.05 2klqA12 GLU 800 HG3 -0.00 0.04 -0.00 -0.04 2.34 2.34 2klqA12 GLY 801 H -0.04 -0.23 0.03 -0.55 8.43 7.64 2klqA12 GLY 801 HA2 -0.03 0.08 0.21 -0.51 4.01 3.76 2klqA12 GLY 801 HA3 -0.02 0.29 0.82 -0.51 4.01 4.60 2klqA12 SER 802 H -0.04 0.04 0.12 -0.55 8.46 8.03 2klqA12 SER 802 HA -0.01 0.20 0.63 -0.75 4.49 4.55 2klqA12 SER 802 HB2 0.01 0.03 0.00 -0.04 3.95 3.95 2klqA12 SER 802 HB3 0.00 0.19 -0.05 -0.04 3.93 4.03 2klqA12 GLU 803 H -0.03 0.01 0.20 -0.55 8.60 8.23 2klqA12 GLU 803 HA 0.01 0.24 0.68 -0.75 4.29 4.47 2klqA12 GLU 803 HB2 -0.09 -0.04 0.16 -0.04 2.09 2.08 2klqA12 GLU 803 HB3 0.03 -0.09 0.17 -0.04 1.99 2.06 2klqA12 GLU 803 HG2 0.08 -0.01 0.02 -0.04 2.34 2.39 2klqA12 GLU 803 HG3 0.27 0.06 0.05 -0.04 2.34 2.68 2klqA12 SER 804 H -0.01 0.21 0.10 -0.55 8.46 8.21 2klqA12 SER 804 HA -0.12 0.08 0.61 -0.75 4.49 4.30 2klqA12 SER 804 HB2 -0.00 0.06 0.10 -0.04 3.95 4.07 2klqA12 SER 804 HB3 -0.02 0.03 0.20 -0.04 3.93 4.11 2klqA12 TYR 805 H -0.45 0.12 0.02 -0.55 8.29 7.43 2klqA12 TYR 805 HA 0.00 0.24 0.59 -0.75 4.56 4.63 2klqA12 TYR 805 HB2 0.00 0.09 0.13 -0.04 3.06 3.24 2klqA12 TYR 805 HB3 0.00 -0.02 0.06 -0.04 2.98 2.99 2klqA12 TYR 805 HD2 0.01 0.02 -0.18 -0.04 7.15 6.96 2klqA12 TYR 805 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 2klqA12 GLU 806 H -0.18 -0.09 -0.34 -0.55 8.60 7.45 2klqA12 GLU 806 HA 0.10 0.15 0.44 -0.75 4.29 4.23 2klqA12 GLU 806 HB2 -0.06 -0.07 -0.01 -0.04 2.09 1.90 2klqA12 GLU 806 HB3 -0.01 0.07 -0.02 -0.04 1.99 1.98 2klqA12 GLU 806 HG2 -0.14 0.23 -0.21 -0.04 2.34 2.17 2klqA12 GLU 806 HG3 -0.22 0.04 -0.05 -0.04 2.34 2.07 2klqA12 GLU 807 H -0.02 0.10 -0.07 -0.55 8.60 8.07 2klqA12 GLU 807 HA 0.00 0.18 0.66 -0.75 4.29 4.37 2klqA12 GLU 807 HB2 -0.00 -0.05 -0.13 -0.04 2.09 1.87 2klqA12 GLU 807 HB3 -0.04 0.01 0.09 -0.04 1.99 2.01 2klqA12 GLU 807 HG2 0.00 0.12 -0.07 -0.04 2.34 2.36 2klqA12 GLU 807 HG3 0.01 -0.12 -0.53 -0.04 2.34 1.67 2klqA12 ASP 808 H -0.04 0.09 0.14 -0.55 8.40 8.05 2klqA12 ASP 808 HA -0.02 0.19 0.76 -0.75 4.63 4.80 2klqA12 ASP 808 HB2 -0.03 0.01 0.13 -0.04 2.71 2.79 2klqA12 ASP 808 HB3 -0.06 -0.09 0.18 -0.04 2.70 2.69 2klqA12 PRO 809 HA 0.09 -0.02 0.38 -0.51 4.44 4.38 2klqA12 PRO 809 HB2 0.05 0.16 -0.15 -0.04 2.28 2.31 2klqA12 PRO 809 HB3 0.04 -0.22 0.14 -0.04 2.02 1.94 2klqA12 PRO 809 HG2 -0.01 0.03 -0.10 -0.04 2.03 1.91 2klqA12 PRO 809 HG3 -0.00 0.07 -0.01 -0.04 2.03 2.04 2klqA12 PRO 809 HD2 -0.02 0.07 0.22 -0.04 3.68 3.90 2klqA12 PRO 809 HD3 -0.00 0.19 0.23 -0.04 3.65 4.03 2klqA12 TYR 810 H 0.27 0.56 0.19 -0.55 8.29 8.77 2klqA12 TYR 810 HA 0.02 0.11 0.59 -0.75 4.56 4.52 2klqA12 TYR 810 HB2 -0.00 0.04 0.07 -0.04 3.06 3.13 2klqA12 TYR 810 HB3 0.01 0.00 -0.34 -0.04 2.98 2.61 2klqA12 TYR 810 HD2 0.01 0.04 -0.13 -0.04 7.15 7.02 2klqA12 TYR 810 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 2klqA12 LEU 811 H 0.05 0.56 0.27 -0.55 8.37 8.70 2klqA12 LEU 811 HA 0.02 0.15 0.86 -0.75 4.35 4.64 2klqA12 LEU 811 HB2 0.02 0.00 0.16 -0.04 1.64 1.79 2klqA12 LEU 811 HB3 0.01 0.05 -0.04 -0.04 1.64 1.61 2klqA12 LEU 811 HG -0.03 -0.05 -0.01 -0.04 1.64 1.51 2klqA12 LEU 811 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.78 2klqA12 LEU 811 HD23 -0.02 -0.07 -0.17 -0.04 0.89 0.58 2klqA12 VAL 812 H 0.01 0.79 0.44 -0.55 8.24 8.94 2klqA12 VAL 812 HA 0.06 0.17 0.98 -0.75 4.13 4.59 2klqA12 VAL 812 HB 0.04 0.07 -0.29 -0.04 2.12 1.89 2klqA12 VAL 812 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 2klqA12 VAL 812 HG23 0.02 0.01 -0.14 -0.04 0.95 0.80 2klqA12 VAL 813 H 0.06 0.25 0.18 -0.55 8.24 8.17 2klqA12 VAL 813 HA -0.01 0.15 0.99 -0.75 4.13 4.51 2klqA12 VAL 813 HB 0.07 -0.07 -0.06 -0.04 2.12 2.02 2klqA12 VAL 813 HG13 0.12 0.00 -0.02 -0.04 0.97 1.04 2klqA12 VAL 813 HG23 0.14 0.07 -0.00 -0.04 0.95 1.12 2klqA12 ASN 814 H 0.00 0.39 0.20 -0.55 8.53 8.58 2klqA12 ASN 814 HA 0.03 0.13 0.55 -0.75 4.76 4.72 2klqA12 ASN 814 HB2 0.01 0.15 0.07 -0.04 2.88 3.07 2klqA12 ASN 814 HB3 0.06 -0.02 0.03 -0.04 2.79 2.82 2klqA12 ASN 814 HD21 0.02 0.07 -0.02 -0.04 7.03 7.07 2klqA12 ASN 814 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 2klqA12 PRO 815 HA 0.06 0.10 0.38 -0.51 4.44 4.47 2klqA12 PRO 815 HB2 0.03 0.02 0.00 -0.04 2.28 2.29 2klqA12 PRO 815 HB3 0.03 0.04 0.11 -0.04 2.02 2.17 2klqA12 PRO 815 HG2 0.03 0.01 0.01 -0.04 2.03 2.04 2klqA12 PRO 815 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 2klqA12 PRO 815 HD2 0.03 0.07 0.22 -0.04 3.68 3.96 2klqA12 PRO 815 HD3 0.03 0.23 0.19 -0.04 3.65 4.06 2klqA12 ASN 816 H 0.07 0.04 -0.82 -0.55 8.53 7.27 2klqA12 ASN 816 HA 0.06 0.25 0.84 -0.75 4.76 5.16 2klqA12 ASN 816 HB2 0.05 -0.00 0.04 -0.04 2.88 2.93 2klqA12 ASN 816 HB3 0.05 0.00 0.11 -0.04 2.79 2.92 2klqA12 ASN 816 HD21 0.04 -0.02 -0.10 -0.04 7.03 6.91 2klqA12 ASN 816 HD22 0.03 0.02 -0.11 -0.04 7.74 7.64 2klqA12 TYR 817 H 0.16 0.33 -0.43 -0.55 8.29 7.81 2klqA12 TYR 817 HA 0.03 0.14 0.89 -0.75 4.56 4.87 2klqA12 TYR 817 HB2 0.02 0.04 0.11 -0.04 3.06 3.19 2klqA12 TYR 817 HB3 0.03 0.04 0.11 -0.04 2.98 3.12 2klqA12 TYR 817 HD2 0.03 0.02 0.01 -0.04 7.15 7.16 2klqA12 TYR 817 HE2 0.04 -0.01 -0.08 -0.04 6.85 6.76 2klqA12 LEU 818 H 0.11 0.29 0.05 -0.55 8.37 8.28 2klqA12 LEU 818 HA -0.20 0.15 0.80 -0.75 4.35 4.34 2klqA12 LEU 818 HB2 -0.01 -0.09 0.00 -0.04 1.64 1.50 2klqA12 LEU 818 HB3 -0.01 0.13 -0.23 -0.04 1.64 1.49 2klqA12 LEU 818 HG 0.02 0.04 -0.12 -0.04 1.64 1.54 2klqA12 LEU 818 HD13 0.06 -0.00 -0.27 -0.04 0.93 0.68 2klqA12 LEU 818 HD23 0.04 -0.01 -0.35 -0.04 0.89 0.53 2klqA12 LEU 819 H -0.07 0.11 0.05 -0.55 8.37 7.92 2klqA12 LEU 819 HA -0.00 0.21 0.81 -0.75 4.35 4.62 2klqA12 LEU 819 HB2 0.13 -0.14 0.03 -0.04 1.64 1.62 2klqA12 LEU 819 HB3 0.09 -0.00 0.00 -0.04 1.64 1.69 2klqA12 LEU 819 HG -0.05 0.02 -0.04 -0.04 1.64 1.52 2klqA12 LEU 819 HD13 0.13 0.01 -0.13 -0.04 0.93 0.90 2klqA12 LEU 819 HD23 0.01 0.03 -0.04 -0.04 0.89 0.84 2klqA12 GLU 820 H 0.04 0.01 -0.15 -0.55 8.60 7.95 2klqA12 GLU 820 HA 0.01 0.13 0.18 -0.75 4.29 3.85 2klqA12 GLU 820 HB2 -0.01 0.26 0.30 -0.04 2.09 2.60 2klqA12 GLU 820 HB3 -0.02 -0.29 0.07 -0.04 1.99 1.71 2klqA12 GLU 820 HG2 -0.01 0.07 -0.17 -0.04 2.34 2.19 2klqA12 GLU 820 HG3 -0.01 0.06 0.01 -0.04 2.34 2.36 2klqA12 ASP 821 H -0.00 0.11 -0.00 -0.55 8.40 7.96 2klqA12 ASP 821 HA 0.12 0.03 0.14 -0.75 4.63 4.16 2klqA12 ASP 821 HB2 0.03 0.35 0.29 -0.04 2.71 3.33 2klqA12 ASP 821 HB3 0.02 0.01 -0.05 -0.04 2.70 2.63