============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 10 0.900 8.621 12.247 -3.875 -99.200 -91.000 TRP 12 1.040 10.555 7.084 6.926 -99.200 -91.000 TRP6 12 1.020 10.132 7.890 9.073 -99.200 -91.000 TYR 20 0.840 23.592 -1.624 4.175 -99.200 -91.000 TYR 21 0.840 27.310 -10.508 3.770 -99.200 -91.000 TYR 22 0.840 25.475 -9.805 -3.969 -99.200 -91.000 PHE 28 1.000 15.451 2.729 2.182 -99.200 -91.000 PHE 34 1.000 6.186 13.112 0.862 -99.200 -91.000 HIS 39 0.900 8.117 -2.580 -3.276 -99.200 -91.000 HIS 46 0.900 21.674 -9.563 -11.657 -99.200 -91.000 TRP 49 1.040 20.766 -1.797 -1.637 -99.200 -91.000 TRP6 49 1.020 20.069 -3.283 0.021 -99.200 -91.000 HIS 75 0.900 -20.974 4.076 9.959 -99.200 -91.000 PHE 82 1.000 -16.027 4.347 0.342 -99.200 -91.000 HIS 84 0.900 -5.419 10.136 0.989 -99.200 -91.000 TYR 90 0.840 -14.774 -5.986 0.558 -99.200 -91.000 TRP 98 1.040 -19.305 -6.079 8.218 -99.200 -91.000 TRP6 98 1.020 -20.358 -4.508 6.820 -99.200 -91.000 HIS 100 0.900 -12.442 -5.456 9.265 -99.200 -91.000 TRP 108 1.040 -12.039 -0.067 -2.479 -99.200 -91.000 TRP6 108 1.020 -12.236 1.340 -0.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmsA12 THR 690 HA -0.23 -0.18 0.20 -0.75 4.39 3.43 2kmsA12 THR 690 HB -0.19 0.21 -0.16 -0.04 4.32 4.14 2kmsA12 THR 690 HG23 -0.63 -0.06 -0.12 -0.04 1.22 0.38 2kmsA12 CYS 691 H -0.32 0.65 0.19 -0.55 8.50 8.47 2kmsA12 CYS 691 HA -0.42 0.06 0.49 -0.75 4.58 3.96 2kmsA12 CYS 691 HB2 -0.36 -0.05 0.19 -0.04 2.97 2.72 2kmsA12 CYS 691 HB3 -0.76 -0.02 -0.15 -0.04 2.97 2.00 2kmsA12 GLY 692 H 0.09 0.24 0.16 -0.55 8.43 8.38 2kmsA12 GLY 692 HA2 0.11 0.02 0.25 -0.51 4.01 3.88 2kmsA12 GLY 692 HA3 0.06 0.21 0.64 -0.51 4.01 4.41 2kmsA12 ASP 693 H 0.12 0.10 0.09 -0.55 8.40 8.16 2kmsA12 ASP 693 HA -0.02 -0.08 0.39 -0.75 4.63 4.17 2kmsA12 ASP 693 HB2 0.08 -0.03 0.12 -0.04 2.71 2.84 2kmsA12 ASP 693 HB3 0.03 0.01 0.07 -0.04 2.70 2.77 2kmsA12 ILE 694 H -0.55 -0.01 0.12 -0.55 8.25 7.27 2kmsA12 ILE 694 HA -0.78 0.10 0.39 -0.75 4.18 3.15 2kmsA12 ILE 694 HB -0.35 0.05 -0.03 -0.04 1.89 1.52 2kmsA12 ILE 694 HG12 -0.19 -0.07 -0.05 -0.04 1.49 1.14 2kmsA12 ILE 694 HG13 -0.40 -0.06 0.06 -0.04 1.21 0.77 2kmsA12 ILE 694 HG23 -1.37 -0.02 -0.05 -0.04 0.93 -0.55 2kmsA12 ILE 694 HD13 -0.07 0.03 -0.04 -0.04 0.88 0.75 2kmsA12 PRO 695 HA -0.10 0.12 0.40 -0.51 4.44 4.35 2kmsA12 PRO 695 HB2 -0.23 -0.00 0.10 -0.04 2.28 2.11 2kmsA12 PRO 695 HB3 -0.12 0.07 0.08 -0.04 2.02 2.01 2kmsA12 PRO 695 HG2 -0.72 -0.02 -0.17 -0.04 2.03 1.07 2kmsA12 PRO 695 HG3 -0.32 0.05 -0.03 -0.04 2.03 1.70 2kmsA12 PRO 695 HD2 -1.14 -0.00 0.10 -0.04 3.68 2.60 2kmsA12 PRO 695 HD3 -0.64 0.19 0.11 -0.04 3.65 3.27 2kmsA12 GLU 696 H -0.12 0.31 0.13 -0.55 8.60 8.37 2kmsA12 GLU 696 HA 0.19 0.15 0.74 -0.75 4.29 4.62 2kmsA12 GLU 696 HB2 0.02 0.07 -0.05 -0.04 2.09 2.08 2kmsA12 GLU 696 HB3 0.01 0.06 -0.16 -0.04 1.99 1.86 2kmsA12 GLU 696 HG2 -0.04 -0.04 -0.02 -0.04 2.34 2.19 2kmsA12 GLU 696 HG3 -0.06 -0.01 -0.25 -0.04 2.34 1.97 2kmsA12 LEU 697 H 0.20 0.18 -0.07 -0.55 8.37 8.13 2kmsA12 LEU 697 HA -0.11 0.19 0.85 -0.75 4.35 4.52 2kmsA12 LEU 697 HB2 0.23 0.06 -0.12 -0.04 1.64 1.77 2kmsA12 LEU 697 HB3 0.24 -0.02 -0.19 -0.04 1.64 1.63 2kmsA12 LEU 697 HG 0.02 -0.24 -0.27 -0.04 1.64 1.11 2kmsA12 LEU 697 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.75 2kmsA12 LEU 697 HD23 0.20 0.04 -0.24 -0.04 0.89 0.84 2kmsA12 GLU 698 H -0.10 0.25 0.12 -0.55 8.60 8.32 2kmsA12 GLU 698 HA -0.22 0.08 0.29 -0.75 4.29 3.68 2kmsA12 GLU 698 HB2 -0.31 0.04 0.02 -0.04 2.09 1.80 2kmsA12 GLU 698 HB3 -0.12 0.08 0.15 -0.04 1.99 2.05 2kmsA12 GLU 698 HG2 -0.05 0.10 0.12 -0.04 2.34 2.47 2kmsA12 GLU 698 HG3 -0.01 -0.26 0.08 -0.04 2.34 2.10 2kmsA12 HIS 699 H -0.12 0.02 -0.22 -0.55 8.41 7.54 2kmsA12 HIS 699 HA -0.41 0.24 0.85 -0.75 4.63 4.55 2kmsA12 HIS 699 HB2 -0.36 0.02 0.06 -0.04 3.26 2.95 2kmsA12 HIS 699 HB3 -1.33 -0.04 0.12 -0.04 3.20 1.90 2kmsA12 HIS 699 HD2 -0.07 -0.06 0.00 -0.04 6.97 6.80 2kmsA12 HIS 699 HE1 0.02 -0.02 0.01 -0.04 7.75 7.71 2kmsA12 GLY 700 H -0.11 0.38 -0.34 -0.55 8.43 7.81 2kmsA12 GLY 700 HA2 -0.21 -0.03 1.02 -0.51 4.01 4.28 2kmsA12 GLY 700 HA3 0.04 0.13 0.30 -0.51 4.01 3.97 2kmsA12 TRP 701 H 0.50 0.68 0.29 -0.55 7.97 8.89 2kmsA12 TRP 701 HA -0.02 0.16 0.75 -0.75 4.62 4.75 2kmsA12 TRP 701 HB2 -0.07 0.02 0.11 -0.04 3.23 3.26 2kmsA12 TRP 701 HB3 -0.03 0.05 -0.17 -0.04 3.23 3.04 2kmsA12 TRP 701 HD1 -0.01 0.14 -0.18 -0.04 7.22 7.14 2kmsA12 TRP 701 HE1 0.01 -0.07 -0.46 -0.04 10.20 9.64 2kmsA12 TRP 701 HE3 -0.02 0.01 -0.04 -0.04 7.59 7.50 2kmsA12 TRP 701 HZ2 0.01 0.01 -0.08 -0.04 7.44 7.33 2kmsA12 TRP 701 HZ3 -0.00 -0.01 -0.03 -0.04 7.13 7.04 2kmsA12 TRP 701 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 2kmsA12 ALA 702 H -0.12 0.22 0.17 -0.55 8.40 8.13 2kmsA12 ALA 702 HA -1.05 0.16 0.98 -0.75 4.34 3.67 2kmsA12 ALA 702 HB3 -0.80 0.01 -0.05 -0.04 1.41 0.53 2kmsA12 GLN 703 H -0.56 0.67 0.32 -0.55 8.47 8.35 2kmsA12 GLN 703 HA -0.65 0.13 0.72 -0.75 4.36 3.81 2kmsA12 GLN 703 HB2 -0.24 0.03 0.29 -0.04 2.15 2.19 2kmsA12 GLN 703 HB3 -0.24 -0.01 0.06 -0.04 2.02 1.79 2kmsA12 GLN 703 HG2 -0.28 -0.01 -0.22 -0.04 2.40 1.84 2kmsA12 GLN 703 HG3 -0.14 -0.03 -0.09 -0.04 2.39 2.08 2kmsA12 GLN 703 HE21 -0.30 0.00 -0.00 -0.04 6.97 6.63 2kmsA12 GLN 703 HE22 -0.44 0.01 -0.04 -0.04 7.69 7.18 2kmsA12 LEU 704 H -0.25 0.30 0.22 -0.55 8.37 8.10 2kmsA12 LEU 704 HA -0.17 0.11 0.43 -0.75 4.35 3.97 2kmsA12 LEU 704 HB2 -0.14 0.13 -0.17 -0.04 1.64 1.42 2kmsA12 LEU 704 HB3 -0.10 -0.06 -0.00 -0.04 1.64 1.45 2kmsA12 LEU 704 HG -0.08 0.03 0.05 -0.04 1.64 1.61 2kmsA12 LEU 704 HD13 -0.06 0.00 -0.02 -0.04 0.93 0.81 2kmsA12 LEU 704 HD23 -0.03 -0.01 -0.25 -0.04 0.89 0.56 2kmsA12 SER 705 H -0.05 0.31 0.10 -0.55 8.46 8.27 2kmsA12 SER 705 HA 0.06 0.14 1.05 -0.75 4.49 4.99 2kmsA12 SER 705 HB2 0.22 0.03 -0.03 -0.04 3.95 4.14 2kmsA12 SER 705 HB3 -0.13 0.00 -0.15 -0.04 3.93 3.62 2kmsA12 SER 706 H 0.13 0.18 0.10 -0.55 8.46 8.32 2kmsA12 SER 706 HA -0.08 0.22 0.81 -0.75 4.49 4.69 2kmsA12 SER 706 HB2 -0.02 0.11 0.08 -0.04 3.95 4.08 2kmsA12 SER 706 HB3 -0.01 -0.02 0.01 -0.04 3.93 3.87 2kmsA12 PRO 707 HA -1.31 0.06 0.38 -0.51 4.44 3.06 2kmsA12 PRO 707 HB2 -0.24 0.05 0.03 -0.04 2.28 2.07 2kmsA12 PRO 707 HB3 -0.55 0.04 -0.00 -0.04 2.02 1.48 2kmsA12 PRO 707 HG2 -0.15 0.03 -0.00 -0.04 2.03 1.88 2kmsA12 PRO 707 HG3 -0.12 0.05 0.05 -0.04 2.03 1.98 2kmsA12 PRO 707 HD2 -0.14 0.06 0.29 -0.04 3.68 3.84 2kmsA12 PRO 707 HD3 -0.19 0.32 0.23 -0.04 3.65 3.97 2kmsA12 PRO 708 HA -0.17 0.08 0.24 -0.51 4.44 4.09 2kmsA12 PRO 708 HB2 -0.38 0.07 -0.19 -0.04 2.28 1.73 2kmsA12 PRO 708 HB3 -0.14 0.05 0.05 -0.04 2.02 1.94 2kmsA12 PRO 708 HG2 -0.15 0.03 -0.01 -0.04 2.03 1.86 2kmsA12 PRO 708 HG3 -0.00 0.05 0.03 -0.04 2.03 2.07 2kmsA12 PRO 708 HD2 0.21 0.00 0.04 -0.04 3.68 3.89 2kmsA12 PRO 708 HD3 0.06 0.20 0.48 -0.04 3.65 4.34 2kmsA12 TYR 709 H -0.11 0.17 -0.12 -0.55 8.29 7.68 2kmsA12 TYR 709 HA 0.21 0.11 0.38 -0.75 4.56 4.50 2kmsA12 TYR 709 HB2 0.10 0.20 0.11 -0.04 3.06 3.42 2kmsA12 TYR 709 HB3 0.40 0.03 0.09 -0.04 2.98 3.46 2kmsA12 TYR 709 HD2 0.29 0.03 -0.33 -0.04 7.15 7.10 2kmsA12 TYR 709 HE2 0.05 -0.09 -0.27 -0.04 6.85 6.49 2kmsA12 TYR 710 H 0.24 0.07 0.04 -0.55 8.29 8.09 2kmsA12 TYR 710 HA -0.00 0.17 0.64 -0.75 4.56 4.61 2kmsA12 TYR 710 HB2 0.04 -0.02 0.05 -0.04 3.06 3.09 2kmsA12 TYR 710 HB3 0.07 0.10 0.08 -0.04 2.98 3.19 2kmsA12 TYR 710 HD2 0.06 -0.03 0.01 -0.04 7.15 7.15 2kmsA12 TYR 710 HE2 0.02 0.02 -0.00 -0.04 6.85 6.85 2kmsA12 TYR 711 H 0.44 0.17 0.13 -0.55 8.29 8.47 2kmsA12 TYR 711 HA -0.12 0.09 0.52 -0.75 4.56 4.29 2kmsA12 TYR 711 HB2 0.02 0.01 0.13 -0.04 3.06 3.18 2kmsA12 TYR 711 HB3 -0.03 0.01 0.04 -0.04 2.98 2.95 2kmsA12 TYR 711 HD2 -0.02 -0.08 0.01 -0.04 7.15 7.02 2kmsA12 TYR 711 HE2 -0.06 0.09 -0.20 -0.04 6.85 6.64 2kmsA12 GLY 712 H -0.00 0.70 0.36 -0.55 8.43 8.95 2kmsA12 GLY 712 HA2 0.05 0.02 0.39 -0.51 4.01 3.96 2kmsA12 GLY 712 HA3 0.07 0.11 0.63 -0.51 4.01 4.31 2kmsA12 ASP 713 H 0.01 0.23 -0.34 -0.55 8.40 7.75 2kmsA12 ASP 713 HA 0.15 0.07 0.52 -0.75 4.63 4.63 2kmsA12 ASP 713 HB2 0.13 0.41 0.06 -0.04 2.71 3.27 2kmsA12 ASP 713 HB3 0.47 -0.02 -0.10 -0.04 2.70 3.00 2kmsA12 SER 714 H 0.23 0.21 0.28 -0.55 8.46 8.63 2kmsA12 SER 714 HA 0.41 0.33 1.08 -0.75 4.49 5.56 2kmsA12 SER 714 HB2 0.13 -0.06 0.07 -0.04 3.95 4.06 2kmsA12 SER 714 HB3 0.14 0.02 0.13 -0.04 3.93 4.17 2kmsA12 VAL 715 H 0.15 0.37 0.33 -0.55 8.24 8.54 2kmsA12 VAL 715 HA 0.07 0.18 0.95 -0.75 4.13 4.57 2kmsA12 VAL 715 HB -0.02 -0.05 0.00 -0.04 2.12 2.02 2kmsA12 VAL 715 HG13 -0.13 0.08 0.00 -0.04 0.97 0.89 2kmsA12 VAL 715 HG23 -0.21 0.00 -0.20 -0.04 0.95 0.50 2kmsA12 GLU 716 H -0.00 0.22 0.25 -0.55 8.60 8.52 2kmsA12 GLU 716 HA 0.15 0.31 1.25 -0.75 4.29 5.24 2kmsA12 GLU 716 HB2 -0.02 -0.04 0.18 -0.04 2.09 2.17 2kmsA12 GLU 716 HB3 0.04 0.07 0.03 -0.04 1.99 2.09 2kmsA12 GLU 716 HG2 0.08 0.01 -0.19 -0.04 2.34 2.20 2kmsA12 GLU 716 HG3 0.06 -0.08 -0.18 -0.04 2.34 2.09 2kmsA12 PHE 717 H 0.26 0.98 0.42 -0.55 8.34 9.44 2kmsA12 PHE 717 HA -0.02 0.06 0.96 -0.75 4.62 4.88 2kmsA12 PHE 717 HB2 0.01 -0.04 0.02 -0.04 3.15 3.09 2kmsA12 PHE 717 HB3 0.04 0.06 -0.01 -0.04 3.06 3.11 2kmsA12 PHE 717 HD2 -0.08 -0.03 -0.48 -0.04 7.28 6.66 2kmsA12 PHE 717 HE2 -0.27 -0.01 -0.25 -0.04 7.38 6.81 2kmsA12 PHE 717 HZ -0.33 0.12 -0.26 -0.04 7.32 6.80 2kmsA12 ASN 718 H 0.33 0.21 0.02 -0.55 8.53 8.54 2kmsA12 ASN 718 HA 0.22 0.24 0.92 -0.75 4.76 5.38 2kmsA12 ASN 718 HB2 0.65 0.08 -0.11 -0.04 2.88 3.47 2kmsA12 ASN 718 HB3 0.26 -0.07 0.13 -0.04 2.79 3.07 2kmsA12 ASN 718 HD21 0.14 0.03 -0.16 -0.04 7.03 7.00 2kmsA12 ASN 718 HD22 0.04 -0.01 -0.15 -0.04 7.74 7.58 2kmsA12 CYS 719 H 0.18 0.23 0.04 -0.55 8.50 8.40 2kmsA12 CYS 719 HA -0.09 0.10 0.97 -0.75 4.58 4.80 2kmsA12 CYS 719 HB2 0.06 0.12 -0.33 -0.04 2.97 2.78 2kmsA12 CYS 719 HB3 0.05 0.07 -0.26 -0.04 2.97 2.80 2kmsA12 SER 720 H -0.53 0.19 0.09 -0.55 8.46 7.66 2kmsA12 SER 720 HA -2.80 0.02 0.18 -0.75 4.49 1.13 2kmsA12 SER 720 HB2 -0.34 -0.00 0.18 -0.04 3.95 3.75 2kmsA12 SER 720 HB3 -0.82 0.01 0.02 -0.04 3.93 3.10 2kmsA12 GLU 721 H -0.13 0.47 0.14 -0.55 8.60 8.54 2kmsA12 GLU 721 HA -0.10 0.14 0.57 -0.75 4.29 4.14 2kmsA12 GLU 721 HB2 -0.10 -0.00 -0.07 -0.04 2.09 1.88 2kmsA12 GLU 721 HB3 -0.08 -0.02 0.07 -0.04 1.99 1.92 2kmsA12 GLU 721 HG2 -0.12 0.11 -0.01 -0.04 2.34 2.28 2kmsA12 GLU 721 HG3 -0.28 -0.09 -0.50 -0.04 2.34 1.43 2kmsA12 SER 722 H -0.08 0.18 0.11 -0.55 8.46 8.12 2kmsA12 SER 722 HA -0.18 0.03 0.29 -0.75 4.49 3.87 2kmsA12 SER 722 HB2 -0.28 0.31 -0.06 -0.04 3.95 3.88 2kmsA12 SER 722 HB3 -0.45 0.02 0.23 -0.04 3.93 3.69 2kmsA12 PHE 723 H -0.00 0.13 -0.45 -0.55 8.34 7.46 2kmsA12 PHE 723 HA -0.07 0.17 0.76 -0.75 4.62 4.74 2kmsA12 PHE 723 HB2 -0.10 -0.13 -0.24 -0.04 3.15 2.65 2kmsA12 PHE 723 HB3 -0.05 -0.02 -0.22 -0.04 3.06 2.73 2kmsA12 PHE 723 HD2 -0.13 -0.03 -0.39 -0.04 7.28 6.70 2kmsA12 PHE 723 HE2 -0.11 -0.07 0.01 -0.04 7.38 7.17 2kmsA12 PHE 723 HZ 0.02 -0.04 0.03 -0.04 7.32 7.29 2kmsA12 THR 724 H 0.12 0.86 0.31 -0.55 8.28 9.02 2kmsA12 THR 724 HA 0.07 0.18 0.78 -0.75 4.39 4.67 2kmsA12 THR 724 HB 0.03 -0.02 0.01 -0.04 4.32 4.30 2kmsA12 THR 724 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 2kmsA12 MET 725 H 0.05 0.18 0.15 -0.55 8.47 8.31 2kmsA12 MET 725 HA 0.04 0.28 0.93 -0.75 4.52 5.02 2kmsA12 MET 725 HB2 0.08 -0.07 0.04 -0.04 2.15 2.16 2kmsA12 MET 725 HB3 0.06 -0.02 0.14 -0.04 2.03 2.17 2kmsA12 MET 725 HG2 0.02 0.09 -0.26 -0.04 2.63 2.44 2kmsA12 MET 725 HG3 0.08 -0.00 0.01 -0.04 2.56 2.60 2kmsA12 MET 725 HE3 0.05 -0.03 -0.25 -0.04 2.10 1.83 2kmsA12 ILE 726 H -0.01 0.83 0.33 -0.55 8.25 8.85 2kmsA12 ILE 726 HA -0.01 0.15 1.00 -0.75 4.18 4.57 2kmsA12 ILE 726 HB -0.03 0.01 0.09 -0.04 1.89 1.91 2kmsA12 ILE 726 HG12 -0.00 -0.06 -0.37 -0.04 1.49 1.02 2kmsA12 ILE 726 HG13 -0.02 0.00 -0.12 -0.04 1.21 1.03 2kmsA12 ILE 726 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.77 2kmsA12 ILE 726 HD13 -0.00 0.08 -0.13 -0.04 0.88 0.78 2kmsA12 GLY 727 H -0.01 0.21 0.06 -0.55 8.43 8.14 2kmsA12 GLY 727 HA2 -0.01 0.02 0.36 -0.51 4.01 3.87 2kmsA12 GLY 727 HA3 -0.16 0.12 0.79 -0.51 4.01 4.24 2kmsA12 HIS 728 H -0.38 0.32 0.21 -0.55 8.41 8.02 2kmsA12 HIS 728 HA 0.05 0.19 0.78 -0.75 4.63 4.89 2kmsA12 HIS 728 HB2 0.05 -0.18 0.18 -0.04 3.26 3.27 2kmsA12 HIS 728 HB3 0.04 0.07 -0.10 -0.04 3.20 3.17 2kmsA12 HIS 728 HD2 0.04 -0.12 -0.19 -0.04 6.97 6.66 2kmsA12 HIS 728 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 2kmsA12 ARG 729 H 0.22 0.10 0.16 -0.55 8.46 8.39 2kmsA12 ARG 729 HA 0.15 0.31 1.00 -0.75 4.34 5.05 2kmsA12 ARG 729 HB2 0.13 0.06 0.08 -0.04 1.90 2.13 2kmsA12 ARG 729 HB3 0.11 0.00 -0.16 -0.04 1.80 1.72 2kmsA12 ARG 729 HG2 0.10 -0.05 -0.16 -0.04 1.67 1.53 2kmsA12 ARG 729 HG3 0.09 0.01 -0.06 -0.04 1.67 1.67 2kmsA12 ARG 729 HD2 0.09 0.03 -0.05 -0.04 3.22 3.25 2kmsA12 ARG 729 HD3 0.12 -0.08 0.03 -0.04 3.22 3.25 2kmsA12 SER 730 H 0.28 0.05 0.13 -0.55 8.46 8.37 2kmsA12 SER 730 HA 0.16 0.35 1.24 -0.75 4.49 5.48 2kmsA12 SER 730 HB2 0.09 0.06 0.05 -0.04 3.95 4.11 2kmsA12 SER 730 HB3 0.09 -0.05 -0.20 -0.04 3.93 3.74 2kmsA12 ILE 731 H 0.09 0.60 0.44 -0.55 8.25 8.83 2kmsA12 ILE 731 HA 0.03 0.15 0.88 -0.75 4.18 4.48 2kmsA12 ILE 731 HB 0.09 -0.09 0.08 -0.04 1.89 1.93 2kmsA12 ILE 731 HG12 -0.09 0.19 0.14 -0.04 1.49 1.68 2kmsA12 ILE 731 HG13 -0.07 -0.06 -0.18 -0.04 1.21 0.87 2kmsA12 ILE 731 HG23 -0.31 0.00 -0.16 -0.04 0.93 0.42 2kmsA12 ILE 731 HD13 -1.04 0.02 -0.10 -0.04 0.88 -0.29 2kmsA12 THR 732 H 0.19 0.04 0.25 -0.55 8.28 8.21 2kmsA12 THR 732 HA 0.29 0.39 1.00 -0.75 4.39 5.33 2kmsA12 THR 732 HB 0.06 -0.03 -0.01 -0.04 4.32 4.29 2kmsA12 THR 732 HG23 0.06 0.04 -0.13 -0.04 1.22 1.15 2kmsA12 CYS 733 H -0.04 0.76 0.23 -0.55 8.50 8.90 2kmsA12 CYS 733 HA -0.39 0.38 1.15 -0.75 4.58 4.96 2kmsA12 CYS 733 HB2 -2.68 0.00 -0.10 -0.04 2.97 0.16 2kmsA12 CYS 733 HB3 -0.84 0.00 0.15 -0.04 2.97 2.25 2kmsA12 ILE 734 H -0.15 1.04 0.36 -0.55 8.25 8.95 2kmsA12 ILE 734 HA 0.10 0.04 0.80 -0.75 4.18 4.37 2kmsA12 ILE 734 HB 0.12 0.02 0.02 -0.04 1.89 2.01 2kmsA12 ILE 734 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.36 2kmsA12 ILE 734 HG13 0.01 -0.02 -0.36 -0.04 1.21 0.80 2kmsA12 ILE 734 HG23 0.06 0.02 -0.07 -0.04 0.93 0.89 2kmsA12 ILE 734 HD13 -0.01 0.04 0.00 -0.04 0.88 0.87 2kmsA12 HIS 735 H 0.25 0.17 0.14 -0.55 8.41 8.42 2kmsA12 HIS 735 HA 0.11 0.04 0.34 -0.75 4.63 4.37 2kmsA12 HIS 735 HB2 0.01 0.18 -0.24 -0.04 3.26 3.17 2kmsA12 HIS 735 HB3 0.02 0.04 0.18 -0.04 3.20 3.39 2kmsA12 HIS 735 HD2 0.02 -0.07 -0.05 -0.04 6.97 6.82 2kmsA12 HIS 735 HE1 0.00 -0.00 0.01 -0.04 7.75 7.71 2kmsA12 GLY 736 H 0.00 -0.07 -0.75 -0.55 8.43 7.06 2kmsA12 GLY 736 HA2 -0.63 -0.01 0.13 -0.51 4.01 3.00 2kmsA12 GLY 736 HA3 -0.03 0.21 0.66 -0.51 4.01 4.34 2kmsA12 VAL 737 H -0.14 0.34 -0.16 -0.55 8.24 7.73 2kmsA12 VAL 737 HA -0.13 0.17 0.88 -0.75 4.13 4.29 2kmsA12 VAL 737 HB -0.02 0.04 0.08 -0.04 2.12 2.18 2kmsA12 VAL 737 HG13 0.02 0.10 0.03 -0.04 0.97 1.08 2kmsA12 VAL 737 HG23 0.01 0.02 -0.24 -0.04 0.95 0.69 2kmsA12 TRP 738 H 0.03 0.16 0.12 -0.55 7.97 7.73 2kmsA12 TRP 738 HA -0.06 0.17 0.77 -0.75 4.62 4.75 2kmsA12 TRP 738 HB2 -0.11 0.08 0.07 -0.04 3.23 3.22 2kmsA12 TRP 738 HB3 -0.11 -0.16 0.05 -0.04 3.23 2.98 2kmsA12 TRP 738 HD1 -0.12 0.06 -0.04 -0.04 7.22 7.08 2kmsA12 TRP 738 HE1 -0.26 0.45 -0.27 -0.04 10.20 10.09 2kmsA12 TRP 738 HE3 -0.03 -0.15 -0.53 -0.04 7.59 6.84 2kmsA12 TRP 738 HZ2 -0.20 0.05 -0.09 -0.04 7.44 7.15 2kmsA12 TRP 738 HZ3 0.05 0.07 -0.47 -0.04 7.13 6.75 2kmsA12 TRP 738 HH2 0.20 -0.03 -0.22 -0.04 7.19 7.10 2kmsA12 THR 739 H 0.26 -0.08 0.25 -0.55 8.28 8.16 2kmsA12 THR 739 HA 0.05 0.21 0.55 -0.75 4.39 4.44 2kmsA12 THR 739 HB 0.03 -0.12 0.27 -0.04 4.32 4.46 2kmsA12 THR 739 HG23 0.03 0.13 0.12 -0.04 1.22 1.47 2kmsA12 GLN 740 H 0.04 0.13 0.19 -0.55 8.47 8.28 2kmsA12 GLN 740 HA 0.00 0.16 0.42 -0.75 4.36 4.19 2kmsA12 GLN 740 HB2 0.02 0.01 0.17 -0.04 2.15 2.30 2kmsA12 GLN 740 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 2kmsA12 GLN 740 HG2 0.08 0.28 -0.15 -0.04 2.40 2.57 2kmsA12 GLN 740 HG3 0.05 -0.04 0.02 -0.04 2.39 2.38 2kmsA12 GLN 740 HE21 0.22 0.48 -0.10 -0.04 6.97 7.52 2kmsA12 GLN 740 HE22 0.04 -0.09 0.03 -0.04 7.69 7.63 2kmsA12 LEU 741 H 0.03 -0.17 -0.44 -0.55 8.37 7.25 2kmsA12 LEU 741 HA -0.02 -0.01 0.14 -0.75 4.35 3.70 2kmsA12 LEU 741 HB2 -0.10 0.25 0.03 -0.04 1.64 1.78 2kmsA12 LEU 741 HB3 -0.15 -0.01 0.12 -0.04 1.64 1.55 2kmsA12 LEU 741 HG -0.32 -0.09 -0.18 -0.04 1.64 1.01 2kmsA12 LEU 741 HD13 -0.16 -0.00 -0.17 -0.04 0.93 0.56 2kmsA12 LEU 741 HD23 -0.72 -0.03 -0.30 -0.04 0.89 -0.20 2kmsA12 PRO 742 HA -0.45 0.09 0.70 -0.51 4.44 4.28 2kmsA12 PRO 742 HB2 -0.04 -0.02 0.07 -0.04 2.28 2.25 2kmsA12 PRO 742 HB3 -0.05 0.10 -0.03 -0.04 2.02 2.00 2kmsA12 PRO 742 HG2 0.07 -0.06 -0.14 -0.04 2.03 1.86 2kmsA12 PRO 742 HG3 0.15 0.24 -0.03 -0.04 2.03 2.35 2kmsA12 PRO 742 HD2 -0.07 0.03 0.06 -0.04 3.68 3.66 2kmsA12 PRO 742 HD3 0.08 0.11 -0.20 -0.04 3.65 3.60 2kmsA12 GLN 743 H -0.12 0.39 0.24 -0.55 8.47 8.44 2kmsA12 GLN 743 HA -0.01 0.17 0.96 -0.75 4.36 4.72 2kmsA12 GLN 743 HB2 -0.05 0.06 -0.05 -0.04 2.15 2.07 2kmsA12 GLN 743 HB3 -0.05 0.01 0.18 -0.04 2.02 2.12 2kmsA12 GLN 743 HG2 -0.01 -0.08 -0.30 -0.04 2.40 1.98 2kmsA12 GLN 743 HG3 0.00 0.04 -0.04 -0.04 2.39 2.36 2kmsA12 GLN 743 HE21 -0.02 -0.08 -0.11 -0.04 6.97 6.72 2kmsA12 GLN 743 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.59 2kmsA12 CYS 744 H 0.05 0.20 0.04 -0.55 8.50 8.23 2kmsA12 CYS 744 HA 0.04 0.58 1.12 -0.75 4.58 5.57 2kmsA12 CYS 744 HB2 -0.01 -0.19 -0.08 -0.04 2.97 2.64 2kmsA12 CYS 744 HB3 -0.04 0.11 -0.21 -0.04 2.97 2.79 2kmsA12 VAL 745 H 0.05 0.46 0.20 -0.55 8.24 8.39 2kmsA12 VAL 745 HA -0.06 0.26 1.00 -0.75 4.13 4.58 2kmsA12 VAL 745 HB -0.03 -0.04 0.01 -0.04 2.12 2.01 2kmsA12 VAL 745 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.72 2kmsA12 VAL 745 HG23 -0.03 0.05 -0.14 -0.04 0.95 0.79 2kmsA12 ALA 746 H -0.06 0.24 0.17 -0.55 8.40 8.21 2kmsA12 ALA 746 HA -0.45 0.29 0.42 -0.75 4.34 3.85 2kmsA12 ALA 746 HB3 -0.15 0.01 0.18 -0.04 1.41 1.41 2kmsA12 ILE 747 H -0.10 0.03 -1.23 -0.55 8.25 6.40 2kmsA12 ILE 747 HA -0.20 -0.02 0.18 -0.75 4.18 3.38 2kmsA12 ILE 747 HB -0.19 0.43 -0.53 -0.04 1.89 1.56 2kmsA12 ILE 747 HG12 0.02 -0.05 -0.12 -0.04 1.49 1.30 2kmsA12 ILE 747 HG13 -0.04 -0.04 -0.32 -0.04 1.21 0.77 2kmsA12 ILE 747 HG23 -0.12 -0.00 -0.08 -0.04 0.93 0.68 2kmsA12 ILE 747 HD13 0.04 0.01 -0.35 -0.04 0.88 0.54 2kmsA12 ASP 748 H -0.17 0.09 -1.44 -0.55 8.40 6.33 2kmsA12 ASP 748 HA -0.13 0.11 0.22 -0.75 4.63 4.08 2kmsA12 ASP 748 HB2 -0.13 0.12 0.08 -0.04 2.71 2.73 2kmsA12 ASP 748 HB3 -0.12 -0.13 0.01 -0.04 2.70 2.42 2kmsA12 LYS 749 H -0.13 -0.11 -0.37 -0.55 8.42 7.27 2kmsA12 LYS 749 HA -0.08 0.29 0.74 -0.75 4.32 4.52 2kmsA12 LYS 749 HB2 -0.07 0.02 0.17 -0.04 1.87 1.95 2kmsA12 LYS 749 HB3 -0.06 0.07 0.02 -0.04 1.79 1.78 2kmsA12 LYS 749 HG2 -0.09 -0.10 -0.05 -0.04 1.46 1.18 2kmsA12 LYS 749 HG3 -0.09 -0.12 -0.05 -0.04 1.46 1.16 2kmsA12 LYS 749 HD2 -0.08 -0.03 0.03 -0.04 1.69 1.57 2kmsA12 LYS 749 HD3 -0.06 0.04 0.01 -0.04 1.68 1.63 2kmsA12 LYS 749 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.94 2kmsA12 LYS 749 HE3 -0.04 0.05 -0.02 -0.04 2.99 2.93 2kmsA12 LEU 750 H -0.18 0.35 -0.52 -0.55 8.37 7.47 2kmsA12 LEU 750 HA -0.11 0.14 0.70 -0.75 4.35 4.33 2kmsA12 LEU 750 HB2 -0.45 0.19 0.05 -0.04 1.64 1.39 2kmsA12 LEU 750 HB3 -0.17 -0.19 0.19 -0.04 1.64 1.43 2kmsA12 LEU 750 HG -0.24 -0.18 -0.12 -0.04 1.64 1.06 2kmsA12 LEU 750 HD13 -0.31 0.01 0.02 -0.04 0.93 0.61 2kmsA12 LEU 750 HD23 -0.09 0.00 -0.13 -0.04 0.89 0.64 2kmsA12 LYS 751 H -0.10 -0.01 0.13 -0.55 8.42 7.89 2kmsA12 LYS 751 HA -0.06 0.32 0.81 -0.75 4.32 4.64 2kmsA12 LYS 751 HB2 -0.08 -0.10 -0.57 -0.04 1.87 1.08 2kmsA12 LYS 751 HB3 -0.07 -0.02 -0.18 -0.04 1.79 1.48 2kmsA12 LYS 751 HG2 -0.05 0.05 -0.12 -0.04 1.46 1.30 2kmsA12 LYS 751 HG3 -0.06 -0.02 -0.26 -0.04 1.46 1.08 2kmsA12 LYS 751 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.54 2kmsA12 LYS 751 HD3 -0.06 0.17 -0.03 -0.04 1.68 1.73 2kmsA12 LYS 751 HE2 -0.06 -0.05 -0.03 -0.04 2.99 2.81 2kmsA12 LYS 751 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.88 2kmsA12 LYS 752 H -0.06 0.31 0.08 -0.55 8.42 8.20 2kmsA12 LYS 752 HA -0.04 0.06 0.95 -0.75 4.32 4.53 2kmsA12 LYS 752 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.85 2kmsA12 LYS 752 HB3 0.01 0.20 -0.09 -0.04 1.79 1.87 2kmsA12 LYS 752 HG2 0.02 -0.03 -0.16 -0.04 1.46 1.25 2kmsA12 LYS 752 HG3 -0.02 -0.05 -0.28 -0.04 1.46 1.07 2kmsA12 LYS 752 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.56 2kmsA12 LYS 752 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.55 2kmsA12 LYS 752 HE2 0.00 0.02 -0.24 -0.04 2.99 2.73 2kmsA12 LYS 752 HE3 0.01 -0.04 -0.22 -0.04 2.99 2.70 2kmsA12 CYS 753 H -0.15 0.27 0.09 -0.55 8.50 8.16 2kmsA12 CYS 753 HA -0.27 0.13 0.38 -0.75 4.58 4.07 2kmsA12 CYS 753 HB2 -0.78 -0.01 -0.14 -0.04 2.97 1.99 2kmsA12 CYS 753 HB3 -1.48 0.08 -0.22 -0.04 2.97 1.32 2kmsA12 LYS 754 H 0.04 0.20 0.08 -0.55 8.42 8.19 2kmsA12 LYS 754 HA 0.26 0.31 1.19 -0.75 4.32 5.34 2kmsA12 LYS 754 HB2 0.08 -0.00 -0.05 -0.04 1.87 1.86 2kmsA12 LYS 754 HB3 0.13 -0.06 0.06 -0.04 1.79 1.87 2kmsA12 LYS 754 HG2 0.14 0.24 -0.01 -0.04 1.46 1.79 2kmsA12 LYS 754 HG3 0.10 0.03 0.05 -0.04 1.46 1.60 2kmsA12 LYS 754 HD2 0.07 -0.05 -0.03 -0.04 1.69 1.64 2kmsA12 LYS 754 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.68 2kmsA12 LYS 754 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 2kmsA12 LYS 754 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 2kmsA12 SER 755 H 0.40 0.74 0.20 -0.55 8.46 9.26 2kmsA12 SER 755 HA 0.34 -0.10 0.50 -0.75 4.49 4.48 2kmsA12 SER 755 HB2 0.52 0.13 0.13 -0.04 3.95 4.68 2kmsA12 SER 755 HB3 0.21 -0.02 0.22 -0.04 3.93 4.29 2kmsA12 SER 756 H 0.07 0.02 0.15 -0.55 8.46 8.16 2kmsA12 SER 756 HA 0.09 0.18 0.58 -0.75 4.49 4.59 2kmsA12 SER 756 HB2 0.04 0.19 0.07 -0.04 3.95 4.21 2kmsA12 SER 756 HB3 -0.01 -0.05 -0.01 -0.04 3.93 3.82 2kmsA12 ASN 757 H 0.05 0.09 0.15 -0.55 8.53 8.27 2kmsA12 ASN 757 HA 0.05 0.25 0.37 -0.75 4.76 4.67 2kmsA12 ASN 757 HB2 0.03 0.05 0.09 -0.04 2.88 3.01 2kmsA12 ASN 757 HB3 0.04 0.05 0.09 -0.04 2.79 2.92 2kmsA12 ASN 757 HD21 0.02 0.05 -0.02 -0.04 7.03 7.04 2kmsA12 ASN 757 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 2kmsA12 LEU 758 H 0.03 -0.06 -0.17 -0.55 8.37 7.62 2kmsA12 LEU 758 HA 0.02 0.31 0.81 -0.75 4.35 4.73 2kmsA12 LEU 758 HB2 0.02 -0.17 -0.05 -0.04 1.64 1.40 2kmsA12 LEU 758 HB3 0.01 0.01 0.13 -0.04 1.64 1.75 2kmsA12 LEU 758 HG 0.02 -0.11 -0.18 -0.04 1.64 1.32 2kmsA12 LEU 758 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.68 2kmsA12 LEU 758 HD23 0.01 0.07 -0.10 -0.04 0.89 0.83 2kmsA12 ILE 759 H 0.04 0.20 -0.40 -0.55 8.25 7.53 2kmsA12 ILE 759 HA 0.04 0.37 1.18 -0.75 4.18 5.01 2kmsA12 ILE 759 HB 0.15 0.02 -0.01 -0.04 1.89 2.00 2kmsA12 ILE 759 HG12 -0.11 -0.06 -0.09 -0.04 1.49 1.19 2kmsA12 ILE 759 HG13 0.02 -0.12 -0.15 -0.04 1.21 0.92 2kmsA12 ILE 759 HG23 0.15 -0.04 -0.30 -0.04 0.93 0.70 2kmsA12 ILE 759 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.67 2kmsA12 ILE 760 H 0.02 0.71 0.34 -0.55 8.25 8.77 2kmsA12 ILE 760 HA 0.07 0.15 0.82 -0.75 4.18 4.46 2kmsA12 ILE 760 HB -0.13 -0.03 0.01 -0.04 1.89 1.71 2kmsA12 ILE 760 HG12 -0.06 0.00 -0.11 -0.04 1.49 1.28 2kmsA12 ILE 760 HG13 -0.00 0.06 -0.16 -0.04 1.21 1.07 2kmsA12 ILE 760 HG23 0.06 0.03 -0.09 -0.04 0.93 0.89 2kmsA12 ILE 760 HD13 -0.06 -0.02 -0.41 -0.04 0.88 0.36 2kmsA12 LEU 761 H 0.15 0.19 0.09 -0.55 8.37 8.25 2kmsA12 LEU 761 HA 0.35 0.33 1.04 -0.75 4.35 5.31 2kmsA12 LEU 761 HB2 0.17 0.04 -0.24 -0.04 1.64 1.57 2kmsA12 LEU 761 HB3 0.12 -0.13 0.16 -0.04 1.64 1.74 2kmsA12 LEU 761 HG 0.23 0.03 -0.09 -0.04 1.64 1.77 2kmsA12 LEU 761 HD13 -0.10 -0.00 -0.23 -0.04 0.93 0.56 2kmsA12 LEU 761 HD23 0.16 0.00 -0.15 -0.04 0.89 0.87 2kmsA12 GLU 762 H -0.05 0.19 0.20 -0.55 8.60 8.40 2kmsA12 GLU 762 HA -0.21 0.15 0.50 -0.75 4.29 3.98 2kmsA12 GLU 762 HB2 -0.30 -0.04 0.10 -0.04 2.09 1.81 2kmsA12 GLU 762 HB3 -0.83 -0.01 0.09 -0.04 1.99 1.20 2kmsA12 GLU 762 HG2 -0.79 0.07 0.07 -0.04 2.34 1.65 2kmsA12 GLU 762 HG3 -0.43 -0.01 0.18 -0.04 2.34 2.03 2kmsA12 GLU 763 H -0.23 0.22 0.18 -0.55 8.60 8.22 2kmsA12 GLU 763 HA -0.01 0.15 0.26 -0.75 4.29 3.93 2kmsA12 GLU 763 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 2kmsA12 GLU 763 HB3 0.01 0.06 0.14 -0.04 1.99 2.16 2kmsA12 GLU 763 HG2 -0.14 -0.06 0.13 -0.04 2.34 2.22 2kmsA12 GLU 763 HG3 -0.00 0.03 -0.07 -0.04 2.34 2.25 2kmsA12 HIS 764 H -0.65 -0.01 -0.62 -0.55 8.41 6.59 2kmsA12 HIS 764 HA 0.01 0.25 0.75 -0.75 4.63 4.89 2kmsA12 HIS 764 HB2 0.00 0.05 0.03 -0.04 3.26 3.31 2kmsA12 HIS 764 HB3 -0.00 0.06 0.04 -0.04 3.20 3.26 2kmsA12 HIS 764 HD2 -0.03 0.04 -0.08 -0.04 6.97 6.86 2kmsA12 HIS 764 HE1 -0.06 0.04 0.01 -0.04 7.75 7.70 2kmsA12 LEU 765 H -0.04 0.45 -0.19 -0.55 8.37 8.04 2kmsA12 LEU 765 HA 0.09 0.25 0.88 -0.75 4.35 4.81 2kmsA12 LEU 765 HB2 0.12 -0.08 0.10 -0.04 1.64 1.74 2kmsA12 LEU 765 HB3 0.53 0.03 0.10 -0.04 1.64 2.26 2kmsA12 LEU 765 HG 0.31 -0.02 -0.01 -0.04 1.64 1.88 2kmsA12 LEU 765 HD13 0.26 0.06 0.00 -0.04 0.93 1.22 2kmsA12 LEU 765 HD23 0.20 -0.04 -0.23 -0.04 0.89 0.79 2kmsA12 LYS 766 H 0.03 0.19 -0.12 -0.55 8.42 7.96 2kmsA12 LYS 766 HA 0.09 0.06 0.39 -0.75 4.32 4.11 2kmsA12 LYS 766 HB2 0.03 0.07 0.01 -0.04 1.87 1.94 2kmsA12 LYS 766 HB3 0.04 0.03 -0.04 -0.04 1.79 1.79 2kmsA12 LYS 766 HG2 0.08 0.06 -0.34 -0.04 1.46 1.23 2kmsA12 LYS 766 HG3 0.06 -0.04 -0.12 -0.04 1.46 1.32 2kmsA12 LYS 766 HD2 0.08 0.01 0.08 -0.04 1.69 1.83 2kmsA12 LYS 766 HD3 0.08 -0.03 0.05 -0.04 1.68 1.74 2kmsA12 LYS 766 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 2kmsA12 LYS 766 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 2kmsA12 ASN 767 H 0.02 0.05 -0.69 -0.55 8.53 7.36 2kmsA12 ASN 767 HA -0.00 0.22 0.69 -0.75 4.76 4.91 2kmsA12 ASN 767 HB2 -0.00 0.03 -0.06 -0.04 2.88 2.80 2kmsA12 ASN 767 HB3 -0.01 -0.00 0.11 -0.04 2.79 2.85 2kmsA12 ASN 767 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 2kmsA12 ASN 767 HD22 0.01 -0.00 -0.08 -0.04 7.74 7.63 2kmsA12 LYS 768 H -0.07 0.41 -0.59 -0.55 8.42 7.62 2kmsA12 LYS 768 HA -0.21 0.12 0.79 -0.75 4.32 4.27 2kmsA12 LYS 768 HB2 -0.35 -0.04 -0.01 -0.04 1.87 1.43 2kmsA12 LYS 768 HB3 -1.02 0.11 0.09 -0.04 1.79 0.93 2kmsA12 LYS 768 HG2 -1.76 -0.10 -0.20 -0.04 1.46 -0.65 2kmsA12 LYS 768 HG3 -0.79 -0.07 -0.51 -0.04 1.46 0.04 2kmsA12 LYS 768 HD2 -0.22 0.11 0.04 -0.04 1.69 1.57 2kmsA12 LYS 768 HD3 -0.22 0.02 0.03 -0.04 1.68 1.47 2kmsA12 LYS 768 HE2 -0.14 0.02 -0.02 -0.04 2.99 2.81 2kmsA12 LYS 768 HE3 -0.10 -0.08 0.00 -0.04 2.99 2.78 2kmsA12 LYS 769 H -0.11 0.20 0.07 -0.55 8.42 8.03 2kmsA12 LYS 769 HA 0.04 0.22 0.87 -0.75 4.32 4.70 2kmsA12 LYS 769 HB2 0.03 0.02 0.08 -0.04 1.87 1.96 2kmsA12 LYS 769 HB3 0.00 0.04 0.03 -0.04 1.79 1.83 2kmsA12 LYS 769 HG2 -0.03 -0.01 0.11 -0.04 1.46 1.49 2kmsA12 LYS 769 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.39 2kmsA12 LYS 769 HD2 -0.00 0.00 0.00 -0.04 1.69 1.65 2kmsA12 LYS 769 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 2kmsA12 LYS 769 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 2kmsA12 LYS 769 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2kmsA12 GLU 770 H -0.13 0.07 0.01 -0.55 8.60 8.01 2kmsA12 GLU 770 HA 0.15 0.33 1.07 -0.75 4.29 5.09 2kmsA12 GLU 770 HB2 -0.01 -0.06 0.06 -0.04 2.09 2.04 2kmsA12 GLU 770 HB3 0.02 0.07 -0.09 -0.04 1.99 1.95 2kmsA12 GLU 770 HG2 0.06 0.10 -0.16 -0.04 2.34 2.30 2kmsA12 GLU 770 HG3 0.02 -0.13 -0.33 -0.04 2.34 1.86 2kmsA12 PHE 771 H 0.36 0.73 0.13 -0.55 8.34 9.01 2kmsA12 PHE 771 HA 0.09 0.13 0.60 -0.75 4.62 4.68 2kmsA12 PHE 771 HB2 0.08 -0.09 -0.10 -0.04 3.15 3.00 2kmsA12 PHE 771 HB3 0.19 0.05 0.00 -0.04 3.06 3.27 2kmsA12 PHE 771 HD2 0.33 0.01 -0.23 -0.04 7.28 7.35 2kmsA12 PHE 771 HE2 0.15 -0.02 -0.08 -0.04 7.38 7.39 2kmsA12 PHE 771 HZ 0.06 0.09 -0.02 -0.04 7.32 7.41 2kmsA12 ASP 772 H 0.18 0.15 0.17 -0.55 8.40 8.35 2kmsA12 ASP 772 HA 0.08 0.14 0.78 -0.75 4.63 4.88 2kmsA12 ASP 772 HB2 0.06 0.03 0.06 -0.04 2.71 2.82 2kmsA12 ASP 772 HB3 0.04 0.00 0.11 -0.04 2.70 2.81 2kmsA12 HIS 773 H 0.22 0.24 0.22 -0.55 8.41 8.55 2kmsA12 HIS 773 HA -0.11 -0.07 0.46 -0.75 4.63 4.15 2kmsA12 HIS 773 HB2 -0.06 -0.03 0.15 -0.04 3.26 3.28 2kmsA12 HIS 773 HB3 -0.07 0.14 0.24 -0.04 3.20 3.46 2kmsA12 HIS 773 HD2 -0.04 -0.04 -0.07 -0.04 6.97 6.78 2kmsA12 HIS 773 HE1 -0.04 0.03 -0.02 -0.04 7.75 7.68 2kmsA12 ASN 774 H -0.05 0.86 0.42 -0.55 8.53 9.22 2kmsA12 ASN 774 HA -0.03 0.02 0.31 -0.75 4.76 4.31 2kmsA12 ASN 774 HB2 -0.33 0.18 -0.16 -0.04 2.88 2.53 2kmsA12 ASN 774 HB3 -0.08 -0.01 0.20 -0.04 2.79 2.86 2kmsA12 ASN 774 HD21 0.00 0.02 0.05 -0.04 7.03 7.06 2kmsA12 ASN 774 HD22 0.03 -0.02 0.03 -0.04 7.74 7.74 2kmsA12 SER 775 H -0.01 0.16 -0.17 -0.55 8.46 7.89 2kmsA12 SER 775 HA 0.03 0.19 0.95 -0.75 4.49 4.90 2kmsA12 SER 775 HB2 0.21 -0.05 0.15 -0.04 3.95 4.21 2kmsA12 SER 775 HB3 0.17 -0.00 0.01 -0.04 3.93 4.07 2kmsA12 ASN 776 H 0.03 0.22 0.17 -0.55 8.53 8.41 2kmsA12 ASN 776 HA 0.08 0.20 0.97 -0.75 4.76 5.26 2kmsA12 ASN 776 HB2 -0.01 -0.03 0.21 -0.04 2.88 3.01 2kmsA12 ASN 776 HB3 -0.01 0.04 0.04 -0.04 2.79 2.82 2kmsA12 ASN 776 HD21 0.03 0.00 -0.02 -0.04 7.03 7.00 2kmsA12 ASN 776 HD22 0.02 0.01 -0.01 -0.04 7.74 7.71 2kmsA12 ILE 777 H 0.03 0.82 0.40 -0.55 8.25 8.94 2kmsA12 ILE 777 HA -0.07 0.19 0.95 -0.75 4.18 4.49 2kmsA12 ILE 777 HB -0.16 -0.10 0.13 -0.04 1.89 1.72 2kmsA12 ILE 777 HG12 -0.35 0.06 -0.14 -0.04 1.49 1.02 2kmsA12 ILE 777 HG13 -0.33 -0.08 -0.35 -0.04 1.21 0.42 2kmsA12 ILE 777 HG23 0.03 0.02 -0.21 -0.04 0.93 0.72 2kmsA12 ILE 777 HD13 -1.24 0.01 -0.24 -0.04 0.88 -0.63 2kmsA12 ARG 778 H -0.15 0.18 0.24 -0.55 8.46 8.18 2kmsA12 ARG 778 HA 0.10 0.04 1.03 -0.75 4.34 4.76 2kmsA12 ARG 778 HB2 -0.65 -0.07 0.11 -0.04 1.90 1.26 2kmsA12 ARG 778 HB3 0.06 0.04 0.06 -0.04 1.80 1.91 2kmsA12 ARG 778 HG2 -0.23 0.07 -0.03 -0.04 1.67 1.44 2kmsA12 ARG 778 HG3 -0.40 -0.01 -0.20 -0.04 1.67 1.02 2kmsA12 ARG 778 HD2 -1.05 -0.01 -0.03 -0.04 3.22 2.09 2kmsA12 ARG 778 HD3 -0.40 0.07 -0.04 -0.04 3.22 2.81 2kmsA12 TYR 779 H 0.30 0.07 0.27 -0.55 8.29 8.38 2kmsA12 TYR 779 HA 0.23 0.43 0.96 -0.75 4.56 5.43 2kmsA12 TYR 779 HB2 -0.12 0.03 0.04 -0.04 3.06 2.96 2kmsA12 TYR 779 HB3 -0.31 -0.02 -0.16 -0.04 2.98 2.44 2kmsA12 TYR 779 HD2 -0.11 -0.05 -0.18 -0.04 7.15 6.78 2kmsA12 TYR 779 HE2 -0.04 0.10 -0.19 -0.04 6.85 6.68 2kmsA12 ARG 780 H 0.04 0.45 0.38 -0.55 8.46 8.78 2kmsA12 ARG 780 HA -0.47 0.14 0.79 -0.75 4.34 4.05 2kmsA12 ARG 780 HB2 -0.58 0.16 0.21 -0.04 1.90 1.64 2kmsA12 ARG 780 HB3 -0.97 -0.12 -0.36 -0.04 1.80 0.31 2kmsA12 ARG 780 HG2 -0.50 -0.00 -0.07 -0.04 1.67 1.06 2kmsA12 ARG 780 HG3 -0.35 0.19 -0.33 -0.04 1.67 1.15 2kmsA12 ARG 780 HD2 -0.68 -0.05 0.01 -0.04 3.22 2.46 2kmsA12 ARG 780 HD3 -1.57 -0.08 -0.14 -0.04 3.22 1.38 2kmsA12 CYS 781 H -0.24 0.28 0.27 -0.55 8.50 8.27 2kmsA12 CYS 781 HA -0.04 0.27 0.99 -0.75 4.58 5.05 2kmsA12 CYS 781 HB2 -0.10 0.08 0.19 -0.04 2.97 3.10 2kmsA12 CYS 781 HB3 -0.05 -0.16 0.20 -0.04 2.97 2.91 2kmsA12 ARG 782 H -0.05 0.23 0.24 -0.55 8.46 8.33 2kmsA12 ARG 782 HA -0.10 0.23 0.71 -0.75 4.34 4.43 2kmsA12 ARG 782 HB2 -0.04 0.02 0.04 -0.04 1.90 1.88 2kmsA12 ARG 782 HB3 -0.04 0.05 0.01 -0.04 1.80 1.77 2kmsA12 ARG 782 HG2 -0.02 0.09 0.15 -0.04 1.67 1.85 2kmsA12 ARG 782 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.60 2kmsA12 ARG 782 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.14 2kmsA12 ARG 782 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.19 2kmsA12 GLY 783 H -0.05 0.04 0.03 -0.55 8.43 7.90 2kmsA12 GLY 783 HA2 -0.05 0.22 0.72 -0.51 4.01 4.39 2kmsA12 GLY 783 HA3 -0.04 0.03 0.31 -0.51 4.01 3.79 2kmsA12 LYS 784 H -0.10 0.06 -0.66 -0.55 8.42 7.16 2kmsA12 LYS 784 HA -0.09 0.20 0.86 -0.75 4.32 4.53 2kmsA12 LYS 784 HB2 -0.11 -0.15 0.12 -0.04 1.87 1.69 2kmsA12 LYS 784 HB3 -0.12 0.08 -0.06 -0.04 1.79 1.65 2kmsA12 LYS 784 HG2 -0.06 0.01 -0.04 -0.04 1.46 1.33 2kmsA12 LYS 784 HG3 -0.06 0.10 -0.08 -0.04 1.46 1.37 2kmsA12 LYS 784 HD2 -0.05 -0.02 -0.59 -0.04 1.69 0.99 2kmsA12 LYS 784 HD3 -0.05 -0.11 -0.07 -0.04 1.68 1.40 2kmsA12 LYS 784 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 2kmsA12 LYS 784 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 2kmsA12 GLU 785 H -0.12 0.18 0.00 -0.55 8.60 8.11 2kmsA12 GLU 785 HA -0.29 0.17 0.81 -0.75 4.29 4.22 2kmsA12 GLU 785 HB2 -0.15 0.05 -0.00 -0.04 2.09 1.94 2kmsA12 GLU 785 HB3 -0.12 -0.01 0.13 -0.04 1.99 1.94 2kmsA12 GLU 785 HG2 -0.18 -0.02 -0.23 -0.04 2.34 1.88 2kmsA12 GLU 785 HG3 -0.29 -0.01 -0.02 -0.04 2.34 1.97 2kmsA12 GLY 786 H -0.51 0.23 0.18 -0.55 8.43 7.79 2kmsA12 GLY 786 HA2 -0.32 -0.04 0.32 -0.51 4.01 3.45 2kmsA12 GLY 786 HA3 -0.18 0.17 0.60 -0.51 4.01 4.09 2kmsA12 TRP 787 H 0.07 0.14 0.16 -0.55 7.97 7.79 2kmsA12 TRP 787 HA -0.19 0.37 0.80 -0.75 4.62 4.85 2kmsA12 TRP 787 HB2 0.07 0.04 0.06 -0.04 3.23 3.36 2kmsA12 TRP 787 HB3 0.03 -0.14 0.10 -0.04 3.23 3.17 2kmsA12 TRP 787 HD1 0.00 0.03 0.04 -0.04 7.22 7.25 2kmsA12 TRP 787 HE1 -0.01 0.03 -0.05 -0.04 10.20 10.13 2kmsA12 TRP 787 HE3 -0.07 -0.07 -0.59 -0.04 7.59 6.82 2kmsA12 TRP 787 HZ2 -0.04 0.01 -0.09 -0.04 7.44 7.28 2kmsA12 TRP 787 HZ3 -0.05 0.05 -0.54 -0.04 7.13 6.55 2kmsA12 TRP 787 HH2 -0.05 0.12 -0.35 -0.04 7.19 6.86 2kmsA12 ILE 788 H -0.17 0.45 0.39 -0.55 8.25 8.37 2kmsA12 ILE 788 HA -0.08 0.20 0.84 -0.75 4.18 4.39 2kmsA12 ILE 788 HB -0.39 -0.06 0.07 -0.04 1.89 1.46 2kmsA12 ILE 788 HG12 -0.17 -0.02 -0.03 -0.04 1.49 1.24 2kmsA12 ILE 788 HG13 -0.18 0.05 -0.11 -0.04 1.21 0.92 2kmsA12 ILE 788 HG23 0.09 0.04 0.02 -0.04 0.93 1.03 2kmsA12 ILE 788 HD13 -0.71 -0.02 0.03 -0.04 0.88 0.14 2kmsA12 HIS 789 H 0.24 -0.19 0.17 -0.55 8.41 8.09 2kmsA12 HIS 789 HA 0.06 0.09 0.63 -0.75 4.63 4.66 2kmsA12 HIS 789 HB2 0.06 0.25 0.47 -0.04 3.26 4.00 2kmsA12 HIS 789 HB3 0.05 0.00 0.08 -0.04 3.20 3.29 2kmsA12 HIS 789 HD2 0.02 0.00 -0.02 -0.04 6.97 6.93 2kmsA12 HIS 789 HE1 -0.01 -0.04 -0.07 -0.04 7.75 7.59 2kmsA12 THR 790 H 0.09 0.73 0.33 -0.55 8.28 8.87 2kmsA12 THR 790 HA 0.16 0.38 0.49 -0.75 4.39 4.67 2kmsA12 THR 790 HB 0.09 0.20 -0.17 -0.04 4.32 4.40 2kmsA12 THR 790 HG23 -0.44 -0.08 -0.25 -0.04 1.22 0.40 2kmsA12 VAL 791 H 0.22 0.53 0.24 -0.55 8.24 8.68 2kmsA12 VAL 791 HA 0.21 0.30 1.00 -0.75 4.13 4.89 2kmsA12 VAL 791 HB 0.11 0.01 0.07 -0.04 2.12 2.26 2kmsA12 VAL 791 HG13 0.05 0.01 -0.23 -0.04 0.97 0.76 2kmsA12 VAL 791 HG23 0.09 0.02 -0.12 -0.04 0.95 0.90 2kmsA12 CYS 792 H 0.17 0.58 0.19 -0.55 8.50 8.90 2kmsA12 CYS 792 HA -0.79 0.19 0.62 -0.75 4.58 3.85 2kmsA12 CYS 792 HB2 -0.42 0.10 0.04 -0.04 2.97 2.64 2kmsA12 CYS 792 HB3 -0.13 -0.23 0.32 -0.04 2.97 2.88 2kmsA12 ILE 793 H -0.29 1.01 0.29 -0.55 8.25 8.72 2kmsA12 ILE 793 HA -0.04 0.12 0.92 -0.75 4.18 4.43 2kmsA12 ILE 793 HB -0.05 0.03 -0.05 -0.04 1.89 1.77 2kmsA12 ILE 793 HG12 0.03 0.19 -0.31 -0.04 1.49 1.35 2kmsA12 ILE 793 HG13 0.03 0.01 -0.12 -0.04 1.21 1.09 2kmsA12 ILE 793 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.84 2kmsA12 ILE 793 HD13 0.02 0.02 -0.16 -0.04 0.88 0.73 2kmsA12 ASN 794 H -0.06 0.18 -0.08 -0.55 8.53 8.03 2kmsA12 ASN 794 HA -0.07 -0.03 0.29 -0.75 4.76 4.20 2kmsA12 ASN 794 HB2 -0.06 0.18 -0.25 -0.04 2.88 2.71 2kmsA12 ASN 794 HB3 -0.06 0.03 0.12 -0.04 2.79 2.84 2kmsA12 ASN 794 HD21 -0.04 -0.03 -0.08 -0.04 7.03 6.84 2kmsA12 ASN 794 HD22 -0.05 0.08 -0.05 -0.04 7.74 7.69 2kmsA12 GLY 795 H -0.20 0.03 -0.42 -0.55 8.43 7.29 2kmsA12 GLY 795 HA2 -0.19 0.05 -0.52 -0.51 4.01 2.83 2kmsA12 GLY 795 HA3 -0.12 0.17 0.41 -0.51 4.01 3.96 2kmsA12 ARG 796 H -0.35 0.09 -0.42 -0.55 8.46 7.23 2kmsA12 ARG 796 HA -0.23 0.14 0.77 -0.75 4.34 4.27 2kmsA12 ARG 796 HB2 -0.09 0.08 -0.27 -0.04 1.90 1.58 2kmsA12 ARG 796 HB3 -0.09 0.07 -0.09 -0.04 1.80 1.64 2kmsA12 ARG 796 HG2 0.01 -0.18 0.21 -0.04 1.67 1.67 2kmsA12 ARG 796 HG3 -0.02 0.03 0.11 -0.04 1.67 1.75 2kmsA12 ARG 796 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 2kmsA12 ARG 796 HD3 0.00 0.04 0.01 -0.04 3.22 3.23 2kmsA12 TRP 797 H 0.07 0.17 0.20 -0.55 7.97 7.86 2kmsA12 TRP 797 HA -0.06 0.27 0.95 -0.75 4.62 5.02 2kmsA12 TRP 797 HB2 -0.13 -0.21 0.19 -0.04 3.23 3.05 2kmsA12 TRP 797 HB3 -0.16 0.20 -0.05 -0.04 3.23 3.18 2kmsA12 TRP 797 HD1 -0.11 0.06 0.03 -0.04 7.22 7.15 2kmsA12 TRP 797 HE1 -0.07 0.45 -0.16 -0.04 10.20 10.38 2kmsA12 TRP 797 HE3 -0.13 0.03 -0.65 -0.04 7.59 6.80 2kmsA12 TRP 797 HZ2 -0.47 0.04 -0.40 -0.04 7.44 6.56 2kmsA12 TRP 797 HZ3 -0.22 0.14 -0.17 -0.04 7.13 6.84 2kmsA12 TRP 797 HH2 -1.03 0.01 -0.17 -0.04 7.19 5.97 2kmsA12 ASP 798 H 0.31 0.26 0.06 -0.55 8.40 8.48 2kmsA12 ASP 798 HA 0.12 -0.07 0.48 -0.75 4.63 4.41 2kmsA12 ASP 798 HB2 0.07 0.06 -0.11 -0.04 2.71 2.68 2kmsA12 ASP 798 HB3 0.10 -0.03 0.16 -0.04 2.70 2.90 2kmsA12 PRO 799 HA 0.09 0.04 0.33 -0.51 4.44 4.40 2kmsA12 PRO 799 HB2 0.12 0.08 -0.12 -0.04 2.28 2.32 2kmsA12 PRO 799 HB3 0.09 0.03 0.09 -0.04 2.02 2.20 2kmsA12 PRO 799 HG2 0.24 -0.05 0.03 -0.04 2.03 2.21 2kmsA12 PRO 799 HG3 0.13 0.08 0.09 -0.04 2.03 2.29 2kmsA12 PRO 799 HD2 0.16 0.38 0.68 -0.04 3.68 4.87 2kmsA12 PRO 799 HD3 0.12 0.07 0.16 -0.04 3.65 3.95 2kmsA12 GLU 800 H 0.08 0.15 0.02 -0.55 8.60 8.31 2kmsA12 GLU 800 HA 0.19 -0.13 0.39 -0.75 4.29 3.99 2kmsA12 GLU 800 HB2 0.07 0.10 0.18 -0.04 2.09 2.40 2kmsA12 GLU 800 HB3 0.06 -0.01 0.08 -0.04 1.99 2.07 2kmsA12 GLU 800 HG2 0.10 0.14 -0.17 -0.04 2.34 2.37 2kmsA12 GLU 800 HG3 0.11 -0.14 0.14 -0.04 2.34 2.40 2kmsA12 VAL 801 H -0.06 0.06 0.17 -0.55 8.24 7.85 2kmsA12 VAL 801 HA -0.35 0.13 0.49 -0.75 4.13 3.65 2kmsA12 VAL 801 HB -1.31 -0.00 -0.02 -0.04 2.12 0.74 2kmsA12 VAL 801 HG13 -1.37 0.01 -0.05 -0.04 0.97 -0.48 2kmsA12 VAL 801 HG23 -0.41 -0.02 -0.04 -0.04 0.95 0.44 2kmsA12 ASN 802 H 0.02 0.38 0.14 -0.55 8.53 8.52 2kmsA12 ASN 802 HA 0.02 -0.05 0.36 -0.75 4.76 4.33 2kmsA12 ASN 802 HB2 0.03 0.16 -0.08 -0.04 2.88 2.95 2kmsA12 ASN 802 HB3 0.04 0.08 -0.00 -0.04 2.79 2.86 2kmsA12 ASN 802 HD21 0.03 0.13 -0.30 -0.04 7.03 6.85 2kmsA12 ASN 802 HD22 0.03 -0.13 -0.09 -0.04 7.74 7.51 2kmsA12 CYS 803 H 0.03 0.05 0.10 -0.55 8.50 8.13 2kmsA12 CYS 803 HA 0.04 0.32 0.95 -0.75 4.58 5.15 2kmsA12 CYS 803 HB2 0.07 -0.03 -0.25 -0.04 2.97 2.72 2kmsA12 CYS 803 HB3 0.03 -0.04 -0.05 -0.04 2.97 2.87 2kmsA12 SER 804 H 0.03 -0.07 0.00 -0.55 8.46 7.87 2kmsA12 SER 804 HA 0.02 0.25 0.57 -0.75 4.49 4.57 2kmsA12 SER 804 HB2 0.02 0.09 0.07 -0.04 3.95 4.09 2kmsA12 SER 804 HB3 0.02 0.03 0.03 -0.04 3.93 3.97