============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 20 0.840 3.663 8.454 5.834 -99.200 -91.000 PHE 36 1.000 5.471 -1.541 -2.339 -99.200 -91.000 TYR 43 0.840 10.528 -6.949 -1.903 -99.200 -91.000 HIS 64 0.900 7.555 -9.656 8.224 -99.200 -91.000 HIS 77 0.900 -6.048 -5.054 -0.485 -99.200 -91.000 TRP 93 1.040 -2.463 -17.892 5.719 -99.200 -91.000 TRP6 93 1.020 -0.538 -18.969 4.782 -99.200 -91.000 TRP 100 1.040 -4.500 -13.208 2.235 -99.200 -91.000 TRP6 100 1.020 -5.428 -14.719 3.846 -99.200 -91.000 TRP 108 1.040 -0.036 -4.478 -6.372 -99.200 -91.000 TRP6 108 1.020 1.170 -2.436 -6.690 -99.200 -91.000 HIS 110 0.900 -8.419 0.697 -6.495 -99.200 -91.000 TRP 118 1.040 -6.419 11.194 0.600 -99.200 -91.000 TRP6 118 1.020 -4.996 12.680 1.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fr0A12 THR 654 HA 0.01 -0.09 0.23 -0.75 4.39 3.78 1fr0A12 THR 654 HB 0.01 0.01 -0.07 -0.04 4.32 4.23 1fr0A12 THR 654 HG23 0.01 -0.00 0.03 -0.04 1.22 1.21 1fr0A12 THR 655 H 0.01 0.08 0.12 -0.55 8.28 7.94 1fr0A12 THR 655 HA 0.01 0.21 0.83 -0.75 4.39 4.69 1fr0A12 THR 655 HB 0.01 -0.06 -0.04 -0.04 4.32 4.18 1fr0A12 THR 655 HG23 0.01 -0.01 0.00 -0.04 1.22 1.18 1fr0A12 GLU 656 H 0.01 0.17 0.04 -0.55 8.60 8.28 1fr0A12 GLU 656 HA 0.01 0.20 0.78 -0.75 4.29 4.53 1fr0A12 GLU 656 HB2 0.01 0.05 -0.02 -0.04 2.09 2.09 1fr0A12 GLU 656 HB3 0.01 -0.01 0.19 -0.04 1.99 2.13 1fr0A12 GLU 656 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 1fr0A12 GLU 656 HG3 0.01 0.04 -0.07 -0.04 2.34 2.28 1fr0A12 GLU 657 H 0.02 0.25 -0.16 -0.55 8.60 8.15 1fr0A12 GLU 657 HA 0.01 0.02 0.46 -0.75 4.29 4.03 1fr0A12 GLU 657 HB2 0.01 -0.00 0.04 -0.04 2.09 2.11 1fr0A12 GLU 657 HB3 0.02 -0.01 0.09 -0.04 1.99 2.06 1fr0A12 GLU 657 HG2 0.02 0.04 -0.09 -0.04 2.34 2.27 1fr0A12 GLU 657 HG3 0.01 -0.02 0.04 -0.04 2.34 2.34 1fr0A12 ASN 658 H 0.01 0.12 0.21 -0.55 8.53 8.33 1fr0A12 ASN 658 HA 0.02 0.03 0.32 -0.75 4.76 4.37 1fr0A12 ASN 658 HB2 0.02 0.03 0.01 -0.04 2.88 2.89 1fr0A12 ASN 658 HB3 0.01 0.06 0.16 -0.04 2.79 2.99 1fr0A12 ASN 658 HD21 0.02 0.05 -0.12 -0.04 7.03 6.94 1fr0A12 ASN 658 HD22 0.02 0.00 -0.01 -0.04 7.74 7.71 1fr0A12 SER 659 H 0.02 0.16 0.13 -0.55 8.46 8.22 1fr0A12 SER 659 HA 0.03 0.13 0.55 -0.75 4.49 4.44 1fr0A12 SER 659 HB2 0.03 -0.21 0.16 -0.04 3.95 3.89 1fr0A12 SER 659 HB3 0.03 0.11 0.12 -0.04 3.93 4.15 1fr0A12 LYS 660 H 0.03 0.56 0.19 -0.55 8.42 8.64 1fr0A12 LYS 660 HA 0.03 0.11 0.41 -0.75 4.32 4.11 1fr0A12 LYS 660 HB2 0.03 0.04 0.07 -0.04 1.87 1.97 1fr0A12 LYS 660 HB3 0.02 0.07 0.08 -0.04 1.79 1.92 1fr0A12 LYS 660 HG2 0.04 -0.17 0.12 -0.04 1.46 1.41 1fr0A12 LYS 660 HG3 0.04 0.04 -0.25 -0.04 1.46 1.25 1fr0A12 LYS 660 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1fr0A12 LYS 660 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1fr0A12 LYS 660 HE2 0.03 -0.05 0.03 -0.04 2.99 2.96 1fr0A12 LYS 660 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1fr0A12 SER 661 H 0.05 0.07 -0.13 -0.55 8.46 7.89 1fr0A12 SER 661 HA 0.06 0.25 0.78 -0.75 4.49 4.82 1fr0A12 SER 661 HB2 0.07 -0.02 0.01 -0.04 3.95 3.96 1fr0A12 SER 661 HB3 0.10 0.03 -0.04 -0.04 3.93 3.97 1fr0A12 GLU 662 H 0.04 -0.01 -0.28 -0.55 8.60 7.80 1fr0A12 GLU 662 HA 0.01 0.25 0.86 -0.75 4.29 4.66 1fr0A12 GLU 662 HB2 0.06 0.02 0.04 -0.04 2.09 2.17 1fr0A12 GLU 662 HB3 0.04 -0.08 0.13 -0.04 1.99 2.03 1fr0A12 GLU 662 HG2 0.01 0.05 -0.12 -0.04 2.34 2.24 1fr0A12 GLU 662 HG3 -0.00 -0.01 0.25 -0.04 2.34 2.54 1fr0A12 ALA 663 H 0.02 0.25 -0.07 -0.55 8.40 8.05 1fr0A12 ALA 663 HA 0.02 0.06 0.46 -0.75 4.34 4.13 1fr0A12 ALA 663 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 1fr0A12 LEU 664 H -0.02 0.02 -0.57 -0.55 8.37 7.26 1fr0A12 LEU 664 HA 0.01 0.12 0.71 -0.75 4.35 4.43 1fr0A12 LEU 664 HB2 -0.14 0.05 -0.02 -0.04 1.64 1.49 1fr0A12 LEU 664 HB3 -0.23 -0.03 0.04 -0.04 1.64 1.37 1fr0A12 LEU 664 HG -0.09 -0.04 -0.26 -0.04 1.64 1.21 1fr0A12 LEU 664 HD13 -0.21 0.02 -0.02 -0.04 0.93 0.67 1fr0A12 LEU 664 HD23 -0.40 -0.00 -0.00 -0.04 0.89 0.44 1fr0A12 LEU 665 H -0.04 0.10 -0.18 -0.55 8.37 7.71 1fr0A12 LEU 665 HA -0.05 -0.10 1.02 -0.75 4.35 4.47 1fr0A12 LEU 665 HB2 -0.15 -0.01 0.21 -0.04 1.64 1.65 1fr0A12 LEU 665 HB3 -0.07 0.05 -0.04 -0.04 1.64 1.54 1fr0A12 LEU 665 HG -0.06 -0.11 0.08 -0.04 1.64 1.51 1fr0A12 LEU 665 HD13 -0.18 -0.00 -0.19 -0.04 0.93 0.52 1fr0A12 LEU 665 HD23 -0.04 0.03 -0.04 -0.04 0.89 0.80 1fr0A12 ASP 666 H -0.17 0.30 0.26 -0.55 8.40 8.24 1fr0A12 ASP 666 HA -0.11 0.17 0.80 -0.75 4.63 4.74 1fr0A12 ASP 666 HB2 -0.15 0.06 0.15 -0.04 2.71 2.72 1fr0A12 ASP 666 HB3 -0.22 -0.18 0.17 -0.04 2.70 2.43 1fr0A12 ILE 667 H -0.11 0.23 0.25 -0.55 8.25 8.07 1fr0A12 ILE 667 HA -0.56 0.11 0.45 -0.75 4.18 3.43 1fr0A12 ILE 667 HB 0.02 0.00 0.22 -0.04 1.89 2.09 1fr0A12 ILE 667 HG12 0.16 -0.03 0.03 -0.04 1.49 1.61 1fr0A12 ILE 667 HG13 0.49 0.02 0.02 -0.04 1.21 1.71 1fr0A12 ILE 667 HG23 0.25 0.00 -0.10 -0.04 0.93 1.04 1fr0A12 ILE 667 HD13 -0.07 0.06 -0.08 -0.04 0.88 0.74 1fr0A12 PRO 668 HA 0.02 0.15 0.50 -0.51 4.44 4.59 1fr0A12 PRO 668 HB2 -0.01 0.08 -0.01 -0.04 2.28 2.30 1fr0A12 PRO 668 HB3 0.02 0.09 0.09 -0.04 2.02 2.17 1fr0A12 PRO 668 HG2 -0.05 -0.01 0.11 -0.04 2.03 2.04 1fr0A12 PRO 668 HG3 -0.01 0.12 0.09 -0.04 2.03 2.19 1fr0A12 PRO 668 HD2 -0.10 -0.06 0.10 -0.04 3.68 3.58 1fr0A12 PRO 668 HD3 -0.02 0.17 0.21 -0.04 3.65 3.97 1fr0A12 MET 669 H -0.12 0.12 -0.10 -0.55 8.47 7.82 1fr0A12 MET 669 HA -0.04 0.06 0.34 -0.75 4.52 4.12 1fr0A12 MET 669 HB2 -0.15 -0.07 0.13 -0.04 2.15 2.02 1fr0A12 MET 669 HB3 -0.30 0.09 0.01 -0.04 2.03 1.79 1fr0A12 MET 669 HG2 -0.16 0.07 0.01 -0.04 2.63 2.52 1fr0A12 MET 669 HG3 -0.03 -0.02 0.05 -0.04 2.56 2.52 1fr0A12 MET 669 HE3 -0.02 0.02 -0.04 -0.04 2.10 2.03 1fr0A12 LEU 670 H -0.41 0.34 -0.39 -0.55 8.37 7.37 1fr0A12 LEU 670 HA -0.44 0.04 0.35 -0.75 4.35 3.54 1fr0A12 LEU 670 HB2 -0.99 0.19 0.17 -0.04 1.64 0.97 1fr0A12 LEU 670 HB3 -1.05 -0.03 -0.02 -0.04 1.64 0.49 1fr0A12 LEU 670 HG -0.46 -0.13 0.04 -0.04 1.64 1.05 1fr0A12 LEU 670 HD13 -0.52 0.02 0.06 -0.04 0.93 0.44 1fr0A12 LEU 670 HD23 -0.26 0.01 -0.02 -0.04 0.89 0.59 1fr0A12 GLU 671 H -0.34 0.25 -0.39 -0.55 8.60 7.58 1fr0A12 GLU 671 HA 0.32 -0.00 0.39 -0.75 4.29 4.24 1fr0A12 GLU 671 HB2 0.22 0.16 0.24 -0.04 2.09 2.67 1fr0A12 GLU 671 HB3 0.08 0.04 0.28 -0.04 1.99 2.35 1fr0A12 GLU 671 HG2 0.23 -0.03 -0.06 -0.04 2.34 2.44 1fr0A12 GLU 671 HG3 0.36 -0.01 0.02 -0.04 2.34 2.66 1fr0A12 GLN 672 H 0.05 0.63 0.02 -0.55 8.47 8.62 1fr0A12 GLN 672 HA 0.08 0.02 0.35 -0.75 4.36 4.05 1fr0A12 GLN 672 HB2 0.07 -0.03 0.08 -0.04 2.15 2.23 1fr0A12 GLN 672 HB3 0.13 0.11 0.16 -0.04 2.02 2.37 1fr0A12 GLN 672 HG2 0.11 0.02 -0.24 -0.04 2.40 2.25 1fr0A12 GLN 672 HG3 0.05 -0.02 -0.09 -0.04 2.39 2.29 1fr0A12 GLN 672 HE21 0.12 0.02 -0.02 -0.04 6.97 7.05 1fr0A12 GLN 672 HE22 0.05 -0.02 -0.03 -0.04 7.69 7.65 1fr0A12 TYR 673 H 0.32 0.56 -0.23 -0.55 8.29 8.39 1fr0A12 TYR 673 HA -0.01 -0.04 0.38 -0.75 4.56 4.14 1fr0A12 TYR 673 HB2 -0.06 0.23 0.20 -0.04 3.06 3.40 1fr0A12 TYR 673 HB3 -0.01 -0.06 0.03 -0.04 2.98 2.90 1fr0A12 TYR 673 HD2 -0.03 -0.05 0.06 -0.04 7.15 7.08 1fr0A12 TYR 673 HE2 -0.04 -0.05 0.01 -0.04 6.85 6.73 1fr0A12 LEU 674 H 0.18 0.56 -0.22 -0.55 8.37 8.34 1fr0A12 LEU 674 HA 0.11 -0.18 0.53 -0.75 4.35 4.05 1fr0A12 LEU 674 HB2 0.22 0.24 0.19 -0.04 1.64 2.25 1fr0A12 LEU 674 HB3 0.15 -0.05 0.08 -0.04 1.64 1.79 1fr0A12 LEU 674 HG 0.16 -0.07 -0.21 -0.04 1.64 1.48 1fr0A12 LEU 674 HD13 0.32 0.01 0.01 -0.04 0.93 1.23 1fr0A12 LEU 674 HD23 0.17 -0.02 0.04 -0.04 0.89 1.04 1fr0A12 GLU 675 H 0.10 0.47 -0.40 -0.55 8.60 8.22 1fr0A12 GLU 675 HA 0.06 0.01 0.48 -0.75 4.29 4.09 1fr0A12 GLU 675 HB2 0.08 0.01 0.07 -0.04 2.09 2.22 1fr0A12 GLU 675 HB3 0.05 0.06 0.15 -0.04 1.99 2.21 1fr0A12 GLU 675 HG2 0.04 -0.04 0.09 -0.04 2.34 2.39 1fr0A12 GLU 675 HG3 0.04 0.00 0.17 -0.04 2.34 2.51 1fr0A12 LEU 676 H 0.03 0.10 -0.66 -0.55 8.37 7.29 1fr0A12 LEU 676 HA 0.00 0.12 0.71 -0.75 4.35 4.42 1fr0A12 LEU 676 HB2 -0.04 -0.05 -0.01 -0.04 1.64 1.50 1fr0A12 LEU 676 HB3 -0.02 0.06 -0.10 -0.04 1.64 1.54 1fr0A12 LEU 676 HG -0.03 0.18 0.21 -0.04 1.64 1.96 1fr0A12 LEU 676 HD13 -0.18 -0.02 0.02 -0.04 0.93 0.71 1fr0A12 LEU 676 HD23 -0.02 -0.07 -0.31 -0.04 0.89 0.45 1fr0A12 VAL 677 H -0.03 0.49 0.34 -0.55 8.24 8.49 1fr0A12 VAL 677 HA -0.02 0.14 0.81 -0.75 4.13 4.31 1fr0A12 VAL 677 HB -0.03 -0.14 0.13 -0.04 2.12 2.04 1fr0A12 VAL 677 HG13 -0.12 -0.00 -0.02 -0.04 0.97 0.79 1fr0A12 VAL 677 HG23 -0.06 -0.01 0.17 -0.04 0.95 1.00 1fr0A12 GLY 678 H 0.04 0.29 0.29 -0.55 8.43 8.50 1fr0A12 GLY 678 HA2 0.07 0.14 0.47 -0.51 4.01 4.18 1fr0A12 GLY 678 HA3 0.05 0.13 0.72 -0.51 4.01 4.40 1fr0A12 PRO 679 HA 0.11 0.09 0.43 -0.51 4.44 4.56 1fr0A12 PRO 679 HB2 0.07 0.02 0.02 -0.04 2.28 2.36 1fr0A12 PRO 679 HB3 0.10 0.09 0.10 -0.04 2.02 2.27 1fr0A12 PRO 679 HG2 0.05 0.03 0.04 -0.04 2.03 2.11 1fr0A12 PRO 679 HG3 0.06 0.13 0.08 -0.04 2.03 2.26 1fr0A12 PRO 679 HD2 0.05 0.14 0.28 -0.04 3.68 4.11 1fr0A12 PRO 679 HD3 0.08 0.19 0.24 -0.04 3.65 4.11 1fr0A12 LYS 680 H 0.05 0.20 -0.36 -0.55 8.42 7.76 1fr0A12 LYS 680 HA 0.04 0.06 0.36 -0.75 4.32 4.02 1fr0A12 LYS 680 HB2 0.03 0.18 0.13 -0.04 1.87 2.18 1fr0A12 LYS 680 HB3 0.03 0.02 0.01 -0.04 1.79 1.80 1fr0A12 LYS 680 HG2 0.03 -0.03 0.04 -0.04 1.46 1.47 1fr0A12 LYS 680 HG3 0.03 0.06 0.07 -0.04 1.46 1.59 1fr0A12 LYS 680 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 1fr0A12 LYS 680 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1fr0A12 LYS 680 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1fr0A12 LYS 680 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 1fr0A12 LEU 681 H 0.04 0.25 -0.18 -0.55 8.37 7.93 1fr0A12 LEU 681 HA 0.04 0.02 0.38 -0.75 4.35 4.03 1fr0A12 LEU 681 HB2 0.01 0.04 0.09 -0.04 1.64 1.73 1fr0A12 LEU 681 HB3 0.03 0.06 0.08 -0.04 1.64 1.77 1fr0A12 LEU 681 HG 0.11 0.05 -0.29 -0.04 1.64 1.48 1fr0A12 LEU 681 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.89 1fr0A12 LEU 681 HD23 -0.10 0.01 -0.01 -0.04 0.89 0.76 1fr0A12 ILE 682 H 0.11 0.22 -0.19 -0.55 8.25 7.85 1fr0A12 ILE 682 HA 0.12 0.04 0.30 -0.75 4.18 3.88 1fr0A12 ILE 682 HB 0.11 -0.03 0.10 -0.04 1.89 2.02 1fr0A12 ILE 682 HG12 0.10 0.05 0.02 -0.04 1.49 1.62 1fr0A12 ILE 682 HG13 0.33 -0.06 0.04 -0.04 1.21 1.48 1fr0A12 ILE 682 HG23 0.05 0.01 -0.09 -0.04 0.93 0.86 1fr0A12 ILE 682 HD13 0.18 -0.02 -0.05 -0.04 0.88 0.94 1fr0A12 THR 683 H 0.08 0.56 -0.24 -0.55 8.28 8.13 1fr0A12 THR 683 HA 0.08 -0.02 0.41 -0.75 4.39 4.11 1fr0A12 THR 683 HB 0.06 0.20 0.25 -0.04 4.32 4.79 1fr0A12 THR 683 HG23 0.06 -0.04 -0.05 -0.04 1.22 1.14 1fr0A12 ASP 684 H 0.06 0.73 0.02 -0.55 8.40 8.65 1fr0A12 ASP 684 HA 0.06 -0.02 0.47 -0.75 4.63 4.38 1fr0A12 ASP 684 HB2 0.05 0.30 0.28 -0.04 2.71 3.30 1fr0A12 ASP 684 HB3 0.04 -0.05 0.05 -0.04 2.70 2.70 1fr0A12 GLY 685 H 0.06 0.66 0.16 -0.55 8.43 8.77 1fr0A12 GLY 685 HA2 0.07 -0.07 0.33 -0.51 4.01 3.84 1fr0A12 GLY 685 HA3 0.07 0.05 0.28 -0.51 4.01 3.90 1fr0A12 LEU 686 H 0.10 0.38 -0.82 -0.55 8.37 7.48 1fr0A12 LEU 686 HA 0.22 -0.01 0.49 -0.75 4.35 4.28 1fr0A12 LEU 686 HB2 0.11 0.19 0.17 -0.04 1.64 2.07 1fr0A12 LEU 686 HB3 0.11 0.14 0.24 -0.04 1.64 2.09 1fr0A12 LEU 686 HG 0.18 -0.06 -0.18 -0.04 1.64 1.53 1fr0A12 LEU 686 HD13 0.26 -0.02 0.01 -0.04 0.93 1.14 1fr0A12 LEU 686 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.90 1fr0A12 ALA 687 H 0.10 0.64 0.18 -0.55 8.40 8.78 1fr0A12 ALA 687 HA 0.09 -0.04 0.41 -0.75 4.34 4.05 1fr0A12 ALA 687 HB3 0.06 0.04 0.18 -0.04 1.41 1.65 1fr0A12 VAL 688 H 0.10 0.53 -0.30 -0.55 8.24 8.02 1fr0A12 VAL 688 HA 0.06 0.01 0.45 -0.75 4.13 3.88 1fr0A12 VAL 688 HB 0.10 0.14 0.10 -0.04 2.12 2.43 1fr0A12 VAL 688 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.89 1fr0A12 VAL 688 HG23 0.05 0.01 -0.02 -0.04 0.95 0.96 1fr0A12 PHE 689 H 0.24 0.53 -0.03 -0.55 8.34 8.53 1fr0A12 PHE 689 HA 0.02 -0.04 0.35 -0.75 4.62 4.19 1fr0A12 PHE 689 HB2 0.02 0.04 0.14 -0.04 3.15 3.31 1fr0A12 PHE 689 HB3 0.04 0.12 0.17 -0.04 3.06 3.35 1fr0A12 PHE 689 HD2 0.03 0.01 -0.04 -0.04 7.28 7.24 1fr0A12 PHE 689 HE2 -0.13 -0.03 -0.04 -0.04 7.38 7.15 1fr0A12 PHE 689 HZ -0.26 -0.03 -0.09 -0.04 7.32 6.89 1fr0A12 GLU 690 H 0.10 0.39 -0.78 -0.55 8.60 7.76 1fr0A12 GLU 690 HA 0.02 0.01 0.56 -0.75 4.29 4.12 1fr0A12 GLU 690 HB2 0.12 0.24 0.19 -0.04 2.09 2.60 1fr0A12 GLU 690 HB3 0.11 -0.04 0.03 -0.04 1.99 2.05 1fr0A12 GLU 690 HG2 0.43 -0.07 0.05 -0.04 2.34 2.71 1fr0A12 GLU 690 HG3 0.25 0.03 -0.07 -0.04 2.34 2.51 1fr0A12 LYS 691 H 0.02 0.51 0.11 -0.55 8.42 8.50 1fr0A12 LYS 691 HA 0.01 0.03 0.49 -0.75 4.32 4.10 1fr0A12 LYS 691 HB2 0.02 0.16 0.27 -0.04 1.87 2.28 1fr0A12 LYS 691 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 1fr0A12 LYS 691 HG2 0.02 -0.01 0.09 -0.04 1.46 1.51 1fr0A12 LYS 691 HG3 0.01 -0.01 0.06 -0.04 1.46 1.49 1fr0A12 LYS 691 HD2 -0.01 -0.01 0.12 -0.04 1.69 1.76 1fr0A12 LYS 691 HD3 0.00 -0.02 0.05 -0.04 1.68 1.68 1fr0A12 LYS 691 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1fr0A12 LYS 691 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1fr0A12 MET 692 H -0.07 0.47 -0.20 -0.55 8.47 8.13 1fr0A12 MET 692 HA -0.12 0.07 0.65 -0.75 4.52 4.37 1fr0A12 MET 692 HB2 -0.05 0.06 0.05 -0.04 2.15 2.17 1fr0A12 MET 692 HB3 -0.03 0.05 -0.04 -0.04 2.03 1.97 1fr0A12 MET 692 HG2 -0.45 -0.03 0.03 -0.04 2.63 2.14 1fr0A12 MET 692 HG3 -0.24 -0.04 0.09 -0.04 2.56 2.33 1fr0A12 MET 692 HE3 -0.34 -0.01 -0.02 -0.04 2.10 1.69 1fr0A12 MET 693 H -0.29 0.20 -0.62 -0.55 8.47 7.21 1fr0A12 MET 693 HA -0.76 -0.03 0.44 -0.75 4.52 3.42 1fr0A12 MET 693 HB2 -0.52 0.17 0.42 -0.04 2.15 2.18 1fr0A12 MET 693 HB3 -0.73 -0.10 0.08 -0.04 2.03 1.24 1fr0A12 MET 693 HG2 -2.76 -0.03 0.12 -0.04 2.63 -0.08 1fr0A12 MET 693 HG3 -1.62 -0.07 0.01 -0.04 2.56 0.85 1fr0A12 MET 693 HE3 -0.71 -0.02 0.03 -0.04 2.10 1.36 1fr0A12 PRO 694 HA -0.02 0.05 0.44 -0.51 4.44 4.40 1fr0A12 PRO 694 HB2 0.03 0.02 -0.01 -0.04 2.28 2.27 1fr0A12 PRO 694 HB3 0.11 0.01 0.10 -0.04 2.02 2.20 1fr0A12 PRO 694 HG2 -0.01 0.11 0.03 -0.04 2.03 2.13 1fr0A12 PRO 694 HG3 0.07 0.04 0.09 -0.04 2.03 2.18 1fr0A12 PRO 694 HD2 -0.10 0.04 -0.42 -0.04 3.68 3.15 1fr0A12 PRO 694 HD3 -0.00 0.19 0.19 -0.04 3.65 3.98 1fr0A12 GLY 695 H -0.08 0.22 -0.54 -0.55 8.43 7.48 1fr0A12 GLY 695 HA2 -0.04 0.05 0.49 -0.51 4.01 4.00 1fr0A12 GLY 695 HA3 -0.09 0.07 0.30 -0.51 4.01 3.78 1fr0A12 TYR 696 H -0.03 0.77 -0.05 -0.55 8.29 8.43 1fr0A12 TYR 696 HA -0.04 -0.01 0.40 -0.75 4.56 4.16 1fr0A12 TYR 696 HB2 -0.14 0.30 0.25 -0.04 3.06 3.44 1fr0A12 TYR 696 HB3 -0.08 -0.02 0.03 -0.04 2.98 2.87 1fr0A12 TYR 696 HD2 0.00 0.01 0.03 -0.04 7.15 7.15 1fr0A12 TYR 696 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 1fr0A12 VAL 697 H 0.01 0.47 -0.15 -0.55 8.24 8.02 1fr0A12 VAL 697 HA 0.02 0.00 0.37 -0.75 4.13 3.77 1fr0A12 VAL 697 HB 0.00 0.08 0.11 -0.04 2.12 2.27 1fr0A12 VAL 697 HG13 0.04 -0.03 0.01 -0.04 0.97 0.95 1fr0A12 VAL 697 HG23 -0.13 -0.01 0.08 -0.04 0.95 0.85 1fr0A12 SER 698 H 0.02 0.41 -0.38 -0.55 8.46 7.96 1fr0A12 SER 698 HA 0.02 -0.03 0.36 -0.75 4.49 4.09 1fr0A12 SER 698 HB2 0.01 0.11 0.20 -0.04 3.95 4.23 1fr0A12 SER 698 HB3 0.00 0.22 0.25 -0.04 3.93 4.36 1fr0A12 VAL 699 H 0.03 0.51 -0.08 -0.55 8.24 8.15 1fr0A12 VAL 699 HA 0.03 -0.03 0.34 -0.75 4.13 3.71 1fr0A12 VAL 699 HB 0.10 0.17 0.12 -0.04 2.12 2.47 1fr0A12 VAL 699 HG13 0.05 -0.03 -0.01 -0.04 0.97 0.93 1fr0A12 VAL 699 HG23 0.00 -0.02 0.08 -0.04 0.95 0.97 1fr0A12 LEU 700 H 0.06 0.43 -0.46 -0.55 8.37 7.85 1fr0A12 LEU 700 HA 0.04 -0.05 0.36 -0.75 4.35 3.95 1fr0A12 LEU 700 HB2 0.04 0.10 0.22 -0.04 1.64 1.96 1fr0A12 LEU 700 HB3 0.03 -0.01 0.16 -0.04 1.64 1.78 1fr0A12 LEU 700 HG 0.02 -0.02 0.00 -0.04 1.64 1.60 1fr0A12 LEU 700 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.84 1fr0A12 LEU 700 HD23 0.02 0.00 -0.05 -0.04 0.89 0.83 1fr0A12 GLU 701 H 0.03 0.57 0.04 -0.55 8.60 8.70 1fr0A12 GLU 701 HA 0.03 -0.06 0.37 -0.75 4.29 3.87 1fr0A12 GLU 701 HB2 0.03 0.27 0.23 -0.04 2.09 2.57 1fr0A12 GLU 701 HB3 0.02 -0.04 -0.00 -0.04 1.99 1.93 1fr0A12 GLU 701 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 1fr0A12 GLU 701 HG3 0.03 -0.03 0.06 -0.04 2.34 2.36 1fr0A12 SER 702 H 0.03 0.46 -0.35 -0.55 8.46 8.05 1fr0A12 SER 702 HA 0.02 -0.03 0.36 -0.75 4.49 4.09 1fr0A12 SER 702 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 1fr0A12 SER 702 HB3 0.02 0.21 0.13 -0.04 3.93 4.25 1fr0A12 ASN 703 H 0.03 0.58 -0.22 -0.55 8.53 8.38 1fr0A12 ASN 703 HA 0.03 0.00 0.47 -0.75 4.76 4.51 1fr0A12 ASN 703 HB2 0.04 0.27 0.30 -0.04 2.88 3.44 1fr0A12 ASN 703 HB3 0.04 -0.10 0.06 -0.04 2.79 2.75 1fr0A12 ASN 703 HD21 0.03 -0.13 -0.26 -0.04 7.03 6.63 1fr0A12 ASN 703 HD22 0.04 -0.00 -0.12 -0.04 7.74 7.61 1fr0A12 LEU 704 H 0.03 0.53 0.06 -0.55 8.37 8.44 1fr0A12 LEU 704 HA 0.04 -0.03 0.34 -0.75 4.35 3.94 1fr0A12 LEU 704 HB2 0.02 0.13 0.18 -0.04 1.64 1.93 1fr0A12 LEU 704 HB3 0.02 0.01 -0.02 -0.04 1.64 1.61 1fr0A12 LEU 704 HG 0.01 -0.02 -0.02 -0.04 1.64 1.56 1fr0A12 LEU 704 HD13 0.02 -0.01 0.01 -0.04 0.93 0.92 1fr0A12 LEU 704 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.85 1fr0A12 THR 705 H 0.02 0.46 -0.39 -0.55 8.28 7.83 1fr0A12 THR 705 HA 0.02 0.01 0.44 -0.75 4.39 4.10 1fr0A12 THR 705 HB 0.02 0.05 -0.00 -0.04 4.32 4.35 1fr0A12 THR 705 HG23 0.01 -0.03 0.05 -0.04 1.22 1.22 1fr0A12 ALA 706 H 0.02 0.40 -0.27 -0.55 8.40 8.00 1fr0A12 ALA 706 HA 0.02 0.09 0.68 -0.75 4.34 4.38 1fr0A12 ALA 706 HB3 0.02 0.02 0.16 -0.04 1.41 1.57 1fr0A12 GLN 707 H 0.03 0.39 -0.51 -0.55 8.47 7.83 1fr0A12 GLN 707 HA 0.04 0.02 0.27 -0.75 4.36 3.93 1fr0A12 GLN 707 HB2 0.02 0.21 -0.39 -0.04 2.15 1.94 1fr0A12 GLN 707 HB3 0.03 -0.12 0.22 -0.04 2.02 2.11 1fr0A12 GLN 707 HG2 0.02 -0.06 -0.01 -0.04 2.40 2.31 1fr0A12 GLN 707 HG3 0.03 0.00 0.05 -0.04 2.39 2.43 1fr0A12 GLN 707 HE21 0.02 -0.06 0.05 -0.04 6.97 6.94 1fr0A12 GLN 707 HE22 0.02 0.15 0.08 -0.04 7.69 7.90 1fr0A12 ASP 708 H 0.03 0.38 -0.36 -0.55 8.40 7.90 1fr0A12 ASP 708 HA 0.02 0.12 0.51 -0.75 4.63 4.52 1fr0A12 ASP 708 HB2 0.02 0.15 0.04 -0.04 2.71 2.88 1fr0A12 ASP 708 HB3 0.03 -0.10 0.16 -0.04 2.70 2.75 1fr0A12 LYS 709 H 0.01 0.42 0.18 -0.55 8.42 8.48 1fr0A12 LYS 709 HA 0.02 0.10 0.32 -0.75 4.32 4.01 1fr0A12 LYS 709 HB2 -0.00 0.13 0.15 -0.04 1.87 2.12 1fr0A12 LYS 709 HB3 -0.01 -0.12 0.26 -0.04 1.79 1.88 1fr0A12 LYS 709 HG2 -0.07 -0.00 -0.21 -0.04 1.46 1.14 1fr0A12 LYS 709 HG3 -0.07 0.09 0.03 -0.04 1.46 1.47 1fr0A12 LYS 709 HD2 -0.04 0.04 0.07 -0.04 1.69 1.72 1fr0A12 LYS 709 HD3 -0.05 -0.07 0.05 -0.04 1.68 1.57 1fr0A12 LYS 709 HE2 -0.10 0.10 -0.01 -0.04 2.99 2.94 1fr0A12 LYS 709 HE3 -0.07 0.00 0.00 -0.04 2.99 2.89 1fr0A12 LYS 710 H -0.02 0.18 0.07 -0.55 8.42 8.10 1fr0A12 LYS 710 HA -0.05 0.06 0.34 -0.75 4.32 3.91 1fr0A12 LYS 710 HB2 -0.02 -0.00 0.15 -0.04 1.87 1.95 1fr0A12 LYS 710 HB3 -0.01 0.05 -0.07 -0.04 1.79 1.71 1fr0A12 LYS 710 HG2 -0.05 0.03 0.07 -0.04 1.46 1.46 1fr0A12 LYS 710 HG3 -0.03 0.04 0.03 -0.04 1.46 1.46 1fr0A12 LYS 710 HD2 -0.02 -0.06 0.10 -0.04 1.69 1.66 1fr0A12 LYS 710 HD3 -0.06 0.03 0.06 -0.04 1.68 1.67 1fr0A12 LYS 710 HE2 -0.03 0.03 0.01 -0.04 2.99 2.96 1fr0A12 LYS 710 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 1fr0A12 GLY 711 H 0.00 -0.03 -0.84 -0.55 8.43 7.02 1fr0A12 GLY 711 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 1fr0A12 GLY 711 HA3 0.02 0.03 0.21 -0.51 4.01 3.76 1fr0A12 ILE 712 H 0.03 0.71 0.06 -0.55 8.25 8.51 1fr0A12 ILE 712 HA 0.04 -0.04 0.33 -0.75 4.18 3.77 1fr0A12 ILE 712 HB 0.08 0.10 0.18 -0.04 1.89 2.21 1fr0A12 ILE 712 HG12 0.06 -0.07 0.03 -0.04 1.49 1.46 1fr0A12 ILE 712 HG13 0.05 0.01 0.13 -0.04 1.21 1.35 1fr0A12 ILE 712 HG23 0.13 -0.02 -0.10 -0.04 0.93 0.90 1fr0A12 ILE 712 HD13 0.09 -0.03 -0.22 -0.04 0.88 0.68 1fr0A12 VAL 713 H 0.00 0.49 -0.23 -0.55 8.24 7.95 1fr0A12 VAL 713 HA -0.03 0.06 0.28 -0.75 4.13 3.69 1fr0A12 VAL 713 HB -0.07 -0.01 0.12 -0.04 2.12 2.12 1fr0A12 VAL 713 HG13 -0.18 -0.03 -0.08 -0.04 0.97 0.64 1fr0A12 VAL 713 HG23 -0.17 0.07 -0.00 -0.04 0.95 0.81 1fr0A12 GLU 714 H 0.01 0.59 0.04 -0.55 8.60 8.69 1fr0A12 GLU 714 HA 0.33 -0.03 0.35 -0.75 4.29 4.20 1fr0A12 GLU 714 HB2 0.05 0.04 0.18 -0.04 2.09 2.31 1fr0A12 GLU 714 HB3 0.05 0.05 0.22 -0.04 1.99 2.27 1fr0A12 GLU 714 HG2 0.05 -0.01 -0.03 -0.04 2.34 2.30 1fr0A12 GLU 714 HG3 0.08 -0.04 -0.16 -0.04 2.34 2.18 1fr0A12 GLU 715 H 0.03 0.55 -0.07 -0.55 8.60 8.56 1fr0A12 GLU 715 HA -0.12 -0.06 0.36 -0.75 4.29 3.73 1fr0A12 GLU 715 HB2 0.01 0.15 0.02 -0.04 2.09 2.22 1fr0A12 GLU 715 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.94 1fr0A12 GLU 715 HG2 0.03 -0.10 0.04 -0.04 2.34 2.26 1fr0A12 GLU 715 HG3 0.04 0.12 0.01 -0.04 2.34 2.47 1fr0A12 GLY 716 H 0.05 0.38 -0.99 -0.55 8.43 7.32 1fr0A12 GLY 716 HA2 -0.03 -0.05 0.55 -0.51 4.01 3.97 1fr0A12 GLY 716 HA3 0.02 0.08 0.41 -0.51 4.01 4.00 1fr0A12 HIS 717 H 0.26 0.51 0.11 -0.55 8.41 8.75 1fr0A12 HIS 717 HA -0.08 -0.02 0.30 -0.75 4.63 4.08 1fr0A12 HIS 717 HB2 -0.07 -0.02 0.02 -0.04 3.26 3.16 1fr0A12 HIS 717 HB3 -0.08 0.04 0.01 -0.04 3.20 3.13 1fr0A12 HIS 717 HD2 -0.06 -0.03 -0.10 -0.04 6.97 6.74 1fr0A12 HIS 717 HE1 -0.05 -0.11 0.05 -0.04 7.75 7.60 1fr0A12 LYS 718 H -0.36 0.46 -0.55 -0.55 8.42 7.40 1fr0A12 LYS 718 HA -0.48 0.04 0.48 -0.75 4.32 3.60 1fr0A12 LYS 718 HB2 -0.47 0.17 0.04 -0.04 1.87 1.57 1fr0A12 LYS 718 HB3 -0.29 -0.06 0.07 -0.04 1.79 1.47 1fr0A12 LYS 718 HG2 -0.20 -0.03 -0.13 -0.04 1.46 1.06 1fr0A12 LYS 718 HG3 -0.23 -0.03 -0.00 -0.04 1.46 1.16 1fr0A12 LYS 718 HD2 -0.06 -0.02 -0.07 -0.04 1.69 1.51 1fr0A12 LYS 718 HD3 -0.09 0.00 -0.15 -0.04 1.68 1.40 1fr0A12 LYS 718 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 1fr0A12 LYS 718 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.90 1fr0A12 ILE 719 H -0.31 0.49 -0.12 -0.55 8.25 7.76 1fr0A12 ILE 719 HA -0.41 0.03 0.47 -0.75 4.18 3.51 1fr0A12 ILE 719 HB -0.26 0.16 0.34 -0.04 1.89 2.09 1fr0A12 ILE 719 HG12 -2.48 -0.07 0.05 -0.04 1.49 -1.05 1fr0A12 ILE 719 HG13 -0.71 -0.07 0.16 -0.04 1.21 0.55 1fr0A12 ILE 719 HG23 -0.13 -0.04 -0.04 -0.04 0.93 0.67 1fr0A12 ILE 719 HD13 -0.20 0.01 0.01 -0.04 0.88 0.65 1fr0A12 LYS 720 H -0.13 0.48 0.11 -0.55 8.42 8.33 1fr0A12 LYS 720 HA -0.02 -0.05 0.27 -0.75 4.32 3.76 1fr0A12 LYS 720 HB2 -0.05 0.36 0.13 -0.04 1.87 2.26 1fr0A12 LYS 720 HB3 -0.03 0.11 -0.21 -0.04 1.79 1.62 1fr0A12 LYS 720 HG2 0.01 -0.12 0.09 -0.04 1.46 1.40 1fr0A12 LYS 720 HG3 0.02 -0.11 0.08 -0.04 1.46 1.42 1fr0A12 LYS 720 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.66 1fr0A12 LYS 720 HD3 -0.05 -0.11 0.09 -0.04 1.68 1.56 1fr0A12 LYS 720 HE2 -0.08 0.18 0.39 -0.04 2.99 3.45 1fr0A12 LYS 720 HE3 -0.03 -0.06 0.09 -0.04 2.99 2.95 1fr0A12 GLY 721 H -0.15 0.21 -0.95 -0.55 8.43 6.99 1fr0A12 GLY 721 HA2 -0.10 -0.05 0.40 -0.51 4.01 3.75 1fr0A12 GLY 721 HA3 -0.13 0.23 0.29 -0.51 4.01 3.88 1fr0A12 ALA 722 H -0.22 0.57 0.03 -0.55 8.40 8.23 1fr0A12 ALA 722 HA -0.19 -0.04 0.34 -0.75 4.34 3.69 1fr0A12 ALA 722 HB3 -0.25 0.05 0.14 -0.04 1.41 1.30 1fr0A12 ALA 723 H -0.45 0.37 -0.88 -0.55 8.40 6.90 1fr0A12 ALA 723 HA -0.99 0.05 0.50 -0.75 4.34 3.14 1fr0A12 ALA 723 HB3 -0.13 0.03 0.06 -0.04 1.41 1.33 1fr0A12 GLY 724 H -0.17 0.63 0.16 -0.55 8.43 8.50 1fr0A12 GLY 724 HA2 -0.07 -0.01 0.28 -0.51 4.01 3.69 1fr0A12 GLY 724 HA3 -0.08 0.02 0.34 -0.51 4.01 3.78 1fr0A12 SER 725 H -0.16 0.44 -0.69 -0.55 8.46 7.50 1fr0A12 SER 725 HA -0.05 0.02 0.40 -0.75 4.49 4.10 1fr0A12 SER 725 HB2 0.06 -0.07 0.04 -0.04 3.95 3.94 1fr0A12 SER 725 HB3 -0.07 0.03 0.01 -0.04 3.93 3.85 1fr0A12 VAL 726 H -0.16 0.51 -0.30 -0.55 8.24 7.74 1fr0A12 VAL 726 HA -0.10 0.09 0.56 -0.75 4.13 3.93 1fr0A12 VAL 726 HB -0.01 0.00 0.07 -0.04 2.12 2.14 1fr0A12 VAL 726 HG13 0.05 -0.02 0.06 -0.04 0.97 1.02 1fr0A12 VAL 726 HG23 -0.12 -0.01 -0.01 -0.04 0.95 0.78 1fr0A12 GLY 727 H -0.22 0.36 -0.77 -0.55 8.43 7.25 1fr0A12 GLY 727 HA2 -0.26 -0.05 0.31 -0.51 4.01 3.50 1fr0A12 GLY 727 HA3 -0.24 0.19 0.77 -0.51 4.01 4.22 1fr0A12 LEU 728 H -0.09 0.31 -0.13 -0.55 8.37 7.92 1fr0A12 LEU 728 HA 0.03 0.23 0.67 -0.75 4.35 4.53 1fr0A12 LEU 728 HB2 0.00 -0.02 -0.52 -0.04 1.64 1.06 1fr0A12 LEU 728 HB3 0.16 -0.10 0.03 -0.04 1.64 1.69 1fr0A12 LEU 728 HG 0.03 0.10 -0.13 -0.04 1.64 1.60 1fr0A12 LEU 728 HD13 0.37 -0.02 -0.02 -0.04 0.93 1.21 1fr0A12 LEU 728 HD23 0.11 0.00 -0.36 -0.04 0.89 0.60 1fr0A12 ARG 729 H -0.02 0.43 0.11 -0.55 8.46 8.43 1fr0A12 ARG 729 HA -0.01 0.04 0.41 -0.75 4.34 4.02 1fr0A12 ARG 729 HB2 -0.00 0.00 -0.06 -0.04 1.90 1.80 1fr0A12 ARG 729 HB3 -0.04 -0.06 -0.11 -0.04 1.80 1.55 1fr0A12 ARG 729 HG2 -0.00 0.02 -0.90 -0.04 1.67 0.75 1fr0A12 ARG 729 HG3 0.06 0.10 -0.45 -0.04 1.67 1.33 1fr0A12 ARG 729 HD2 -0.02 -0.08 -0.25 -0.04 3.22 2.83 1fr0A12 ARG 729 HD3 0.01 0.11 -0.42 -0.04 3.22 2.87 1fr0A12 HIS 730 H 0.14 0.44 -0.10 -0.55 8.41 8.34 1fr0A12 HIS 730 HA 0.05 0.08 0.38 -0.75 4.63 4.39 1fr0A12 HIS 730 HB2 0.01 0.09 0.22 -0.04 3.26 3.54 1fr0A12 HIS 730 HB3 0.07 -0.04 0.09 -0.04 3.20 3.27 1fr0A12 HIS 730 HD2 0.03 0.04 0.01 -0.04 6.97 7.01 1fr0A12 HIS 730 HE1 0.12 0.04 -0.19 -0.04 7.75 7.68 1fr0A12 LEU 731 H 0.14 0.16 -0.40 -0.55 8.37 7.72 1fr0A12 LEU 731 HA 0.05 0.06 0.51 -0.75 4.35 4.22 1fr0A12 LEU 731 HB2 0.09 0.12 0.11 -0.04 1.64 1.93 1fr0A12 LEU 731 HB3 0.06 -0.00 0.07 -0.04 1.64 1.72 1fr0A12 LEU 731 HG 0.26 0.04 0.01 -0.04 1.64 1.91 1fr0A12 LEU 731 HD13 0.21 0.00 -0.01 -0.04 0.93 1.10 1fr0A12 LEU 731 HD23 0.41 -0.03 -0.08 -0.04 0.89 1.14 1fr0A12 GLN 732 H 0.01 0.36 -0.07 -0.55 8.47 8.22 1fr0A12 GLN 732 HA -0.03 0.03 0.18 -0.75 4.36 3.79 1fr0A12 GLN 732 HB2 -0.03 0.10 0.22 -0.04 2.15 2.41 1fr0A12 GLN 732 HB3 -0.01 0.03 0.04 -0.04 2.02 2.03 1fr0A12 GLN 732 HG2 -0.04 -0.01 0.03 -0.04 2.40 2.35 1fr0A12 GLN 732 HG3 -0.05 -0.02 0.03 -0.04 2.39 2.31 1fr0A12 GLN 732 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 1fr0A12 GLN 732 HE22 -0.01 -0.00 -0.05 -0.04 7.69 7.58 1fr0A12 GLN 733 H 0.00 0.52 -0.27 -0.55 8.47 8.17 1fr0A12 GLN 733 HA 0.03 0.03 0.38 -0.75 4.36 4.04 1fr0A12 GLN 733 HB2 0.00 0.12 0.11 -0.04 2.15 2.34 1fr0A12 GLN 733 HB3 0.05 -0.03 -0.04 -0.04 2.02 1.97 1fr0A12 GLN 733 HG2 0.02 -0.05 -0.03 -0.04 2.40 2.29 1fr0A12 GLN 733 HG3 0.02 0.11 0.01 -0.04 2.39 2.49 1fr0A12 GLN 733 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.94 1fr0A12 GLN 733 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.64 1fr0A12 LEU 734 H -0.00 0.41 -0.16 -0.55 8.37 8.06 1fr0A12 LEU 734 HA 0.43 -0.02 0.32 -0.75 4.35 4.32 1fr0A12 LEU 734 HB2 0.01 0.15 0.30 -0.04 1.64 2.06 1fr0A12 LEU 734 HB3 0.14 -0.04 0.05 -0.04 1.64 1.75 1fr0A12 LEU 734 HG 0.48 -0.07 0.05 -0.04 1.64 2.05 1fr0A12 LEU 734 HD13 -0.42 -0.05 0.08 -0.04 0.93 0.50 1fr0A12 LEU 734 HD23 0.10 -0.00 -0.01 -0.04 0.89 0.93 1fr0A12 GLY 735 H 0.02 0.52 -0.11 -0.55 8.43 8.30 1fr0A12 GLY 735 HA2 -0.06 -0.04 0.30 -0.51 4.01 3.70 1fr0A12 GLY 735 HA3 -0.02 0.09 0.11 -0.51 4.01 3.69 1fr0A12 GLN 736 H 0.00 0.44 -0.41 -0.55 8.47 7.95 1fr0A12 GLN 736 HA -0.03 -0.06 0.33 -0.75 4.36 3.85 1fr0A12 GLN 736 HB2 0.01 0.21 0.34 -0.04 2.15 2.67 1fr0A12 GLN 736 HB3 0.02 -0.02 0.04 -0.04 2.02 2.02 1fr0A12 GLN 736 HG2 -0.01 -0.05 0.02 -0.04 2.40 2.31 1fr0A12 GLN 736 HG3 -0.01 -0.04 0.07 -0.04 2.39 2.37 1fr0A12 GLN 736 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 1fr0A12 GLN 736 HE22 0.00 -0.04 -0.05 -0.04 7.69 7.57 1fr0A12 GLN 737 H -0.01 0.61 -0.37 -0.55 8.47 8.15 1fr0A12 GLN 737 HA -0.07 0.04 0.57 -0.75 4.36 4.14 1fr0A12 GLN 737 HB2 0.07 0.24 0.15 -0.04 2.15 2.58 1fr0A12 GLN 737 HB3 -0.12 -0.11 -0.00 -0.04 2.02 1.74 1fr0A12 GLN 737 HG2 0.11 -0.00 -0.07 -0.04 2.40 2.39 1fr0A12 GLN 737 HG3 0.31 0.01 -0.04 -0.04 2.39 2.64 1fr0A12 GLN 737 HE21 0.18 0.02 -0.03 -0.04 6.97 7.10 1fr0A12 GLN 737 HE22 0.24 -0.04 -0.01 -0.04 7.69 7.83 1fr0A12 ILE 738 H -0.19 0.44 -0.04 -0.55 8.25 7.91 1fr0A12 ILE 738 HA 0.24 -0.04 0.35 -0.75 4.18 3.98 1fr0A12 ILE 738 HB -0.08 0.12 0.20 -0.04 1.89 2.09 1fr0A12 ILE 738 HG12 -0.26 -0.06 -0.04 -0.04 1.49 1.09 1fr0A12 ILE 738 HG13 -0.44 0.18 -0.13 -0.04 1.21 0.78 1fr0A12 ILE 738 HG23 0.08 -0.02 -0.08 -0.04 0.93 0.86 1fr0A12 ILE 738 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.68 1fr0A12 GLN 739 H -0.19 0.40 -0.72 -0.55 8.47 7.42 1fr0A12 GLN 739 HA -0.24 -0.02 0.46 -0.75 4.36 3.80 1fr0A12 GLN 739 HB2 -0.20 -0.09 0.03 -0.04 2.15 1.85 1fr0A12 GLN 739 HB3 -0.16 0.32 0.06 -0.04 2.02 2.20 1fr0A12 GLN 739 HG2 -0.22 -0.06 0.18 -0.04 2.40 2.25 1fr0A12 GLN 739 HG3 -0.20 -0.05 0.03 -0.04 2.39 2.13 1fr0A12 GLN 739 HE21 -0.13 -0.03 -0.05 -0.04 6.97 6.72 1fr0A12 GLN 739 HE22 -0.14 -0.05 0.00 -0.04 7.69 7.46 1fr0A12 SER 740 H -0.60 0.37 -0.77 -0.55 8.46 6.92 1fr0A12 SER 740 HA -0.37 0.18 0.82 -0.75 4.49 4.37 1fr0A12 SER 740 HB2 -0.31 -0.19 0.26 -0.04 3.95 3.67 1fr0A12 SER 740 HB3 -0.24 0.05 -0.01 -0.04 3.93 3.69 1fr0A12 PRO 741 HA -2.58 0.02 0.32 -0.51 4.44 1.70 1fr0A12 PRO 741 HB2 -0.36 -0.00 0.19 -0.04 2.28 2.07 1fr0A12 PRO 741 HB3 -1.11 0.05 0.08 -0.04 2.02 1.01 1fr0A12 PRO 741 HG2 -0.33 -0.01 -0.06 -0.04 2.03 1.60 1fr0A12 PRO 741 HG3 -0.34 0.02 -0.02 -0.04 2.03 1.66 1fr0A12 PRO 741 HD2 -0.43 0.24 -0.41 -0.04 3.68 3.04 1fr0A12 PRO 741 HD3 -0.64 0.39 -0.23 -0.04 3.65 3.12 1fr0A12 ASP 742 H -0.46 0.81 0.09 -0.55 8.40 8.30 1fr0A12 ASP 742 HA -0.08 0.18 0.77 -0.75 4.63 4.75 1fr0A12 ASP 742 HB2 -0.08 -0.02 -0.00 -0.04 2.71 2.57 1fr0A12 ASP 742 HB3 -0.16 0.04 -0.24 -0.04 2.70 2.30 1fr0A12 LEU 743 H -0.12 0.21 0.30 -0.55 8.37 8.21 1fr0A12 LEU 743 HA 0.05 0.15 0.50 -0.75 4.35 4.30 1fr0A12 LEU 743 HB2 0.31 -0.25 0.21 -0.04 1.64 1.86 1fr0A12 LEU 743 HB3 0.14 0.03 0.17 -0.04 1.64 1.94 1fr0A12 LEU 743 HG -0.07 -0.02 0.23 -0.04 1.64 1.74 1fr0A12 LEU 743 HD13 -0.13 -0.02 0.21 -0.04 0.93 0.95 1fr0A12 LEU 743 HD23 0.06 0.02 0.08 -0.04 0.89 1.00 1fr0A12 PRO 744 HA 0.09 0.16 0.39 -0.51 4.44 4.58 1fr0A12 PRO 744 HB2 0.06 0.04 0.03 -0.04 2.28 2.37 1fr0A12 PRO 744 HB3 0.05 0.08 0.15 -0.04 2.02 2.26 1fr0A12 PRO 744 HG2 0.07 0.00 0.08 -0.04 2.03 2.13 1fr0A12 PRO 744 HG3 0.04 0.09 0.11 -0.04 2.03 2.22 1fr0A12 PRO 744 HD2 0.07 0.04 0.28 -0.04 3.68 4.04 1fr0A12 PRO 744 HD3 0.04 0.26 0.27 -0.04 3.65 4.18 1fr0A12 ALA 745 H 0.15 0.05 -0.35 -0.55 8.40 7.70 1fr0A12 ALA 745 HA 0.10 0.23 0.70 -0.75 4.34 4.62 1fr0A12 ALA 745 HB3 0.12 0.03 0.00 -0.04 1.41 1.52 1fr0A12 TRP 746 H 0.36 0.10 -0.24 -0.55 7.97 7.63 1fr0A12 TRP 746 HA 0.34 0.09 0.47 -0.75 4.62 4.77 1fr0A12 TRP 746 HB2 0.07 0.00 0.14 -0.04 3.23 3.40 1fr0A12 TRP 746 HB3 0.02 0.11 0.18 -0.04 3.23 3.50 1fr0A12 TRP 746 HD1 -0.45 -0.01 -0.06 -0.04 7.22 6.66 1fr0A12 TRP 746 HE1 -0.94 -0.01 -0.33 -0.04 10.20 8.88 1fr0A12 TRP 746 HE3 -0.02 0.05 -0.36 -0.04 7.59 7.23 1fr0A12 TRP 746 HZ2 -0.26 0.03 0.01 -0.04 7.44 7.17 1fr0A12 TRP 746 HZ3 -0.03 0.06 -0.05 -0.04 7.13 7.06 1fr0A12 TRP 746 HH2 -0.08 0.02 -0.03 -0.04 7.19 7.06 1fr0A12 GLU 747 H 0.42 0.45 -0.15 -0.55 8.60 8.77 1fr0A12 GLU 747 HA 0.14 0.05 0.33 -0.75 4.29 4.06 1fr0A12 GLU 747 HB2 0.26 0.12 0.01 -0.04 2.09 2.43 1fr0A12 GLU 747 HB3 0.13 0.05 -0.10 -0.04 1.99 2.03 1fr0A12 GLU 747 HG2 0.16 0.02 -0.00 -0.04 2.34 2.47 1fr0A12 GLU 747 HG3 0.28 -0.03 0.06 -0.04 2.34 2.60 1fr0A12 ASP 748 H 0.08 0.05 -1.13 -0.55 8.40 6.86 1fr0A12 ASP 748 HA -0.01 0.17 0.76 -0.75 4.63 4.80 1fr0A12 ASP 748 HB2 0.05 0.05 -0.05 -0.04 2.71 2.71 1fr0A12 ASP 748 HB3 0.04 0.07 0.01 -0.04 2.70 2.78 1fr0A12 ASN 749 H -0.03 0.24 -0.12 -0.55 8.53 8.07 1fr0A12 ASN 749 HA -0.05 0.14 0.82 -0.75 4.76 4.91 1fr0A12 ASN 749 HB2 0.26 0.00 0.17 -0.04 2.88 3.28 1fr0A12 ASN 749 HB3 -0.14 -0.08 0.06 -0.04 2.79 2.59 1fr0A12 ASN 749 HD21 0.14 -0.08 -0.14 -0.04 7.03 6.91 1fr0A12 ASN 749 HD22 0.05 -0.07 -0.06 -0.04 7.74 7.62 1fr0A12 VAL 750 H -0.33 0.52 0.04 -0.55 8.24 7.92 1fr0A12 VAL 750 HA -0.35 0.01 0.30 -0.75 4.13 3.34 1fr0A12 VAL 750 HB -0.41 0.06 0.02 -0.04 2.12 1.76 1fr0A12 VAL 750 HG13 -0.22 -0.00 -0.17 -0.04 0.97 0.54 1fr0A12 VAL 750 HG23 -2.01 -0.01 -0.03 -0.04 0.95 -1.14 1fr0A12 GLY 751 H -0.10 0.18 -0.40 -0.55 8.43 7.56 1fr0A12 GLY 751 HA2 -0.02 0.02 0.30 -0.51 4.01 3.80 1fr0A12 GLY 751 HA3 -0.03 0.07 0.22 -0.51 4.01 3.77 1fr0A12 GLU 752 H -0.03 0.20 -0.27 -0.55 8.60 7.95 1fr0A12 GLU 752 HA -0.03 -0.03 0.39 -0.75 4.29 3.87 1fr0A12 GLU 752 HB2 -0.09 -0.00 0.15 -0.04 2.09 2.11 1fr0A12 GLU 752 HB3 -0.18 0.08 0.18 -0.04 1.99 2.03 1fr0A12 GLU 752 HG2 -0.15 -0.04 -0.13 -0.04 2.34 1.97 1fr0A12 GLU 752 HG3 -0.09 -0.01 0.04 -0.04 2.34 2.23 1fr0A12 TRP 753 H 0.10 0.48 -0.07 -0.55 7.97 7.93 1fr0A12 TRP 753 HA -0.02 -0.04 0.30 -0.75 4.62 4.10 1fr0A12 TRP 753 HB2 -0.21 0.09 0.12 -0.04 3.23 3.19 1fr0A12 TRP 753 HB3 -0.08 -0.00 -0.06 -0.04 3.23 3.05 1fr0A12 TRP 753 HD1 -0.01 -0.04 -0.01 -0.04 7.22 7.12 1fr0A12 TRP 753 HE1 0.01 -0.02 0.02 -0.04 10.20 10.17 1fr0A12 TRP 753 HE3 -0.41 -0.01 -0.40 -0.04 7.59 6.72 1fr0A12 TRP 753 HZ2 0.09 0.01 -0.04 -0.04 7.44 7.47 1fr0A12 TRP 753 HZ3 -0.11 -0.07 -0.05 -0.04 7.13 6.85 1fr0A12 TRP 753 HH2 0.19 -0.02 -0.05 -0.04 7.19 7.26 1fr0A12 ILE 754 H 0.15 0.59 -0.26 -0.55 8.25 8.17 1fr0A12 ILE 754 HA 0.12 -0.02 0.41 -0.75 4.18 3.93 1fr0A12 ILE 754 HB 0.05 0.13 0.15 -0.04 1.89 2.18 1fr0A12 ILE 754 HG12 0.05 -0.04 -0.03 -0.04 1.49 1.42 1fr0A12 ILE 754 HG13 0.04 0.17 -0.00 -0.04 1.21 1.38 1fr0A12 ILE 754 HG23 0.05 -0.03 -0.04 -0.04 0.93 0.87 1fr0A12 ILE 754 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.72 1fr0A12 GLU 755 H 0.06 0.59 0.07 -0.55 8.60 8.77 1fr0A12 GLU 755 HA 0.06 -0.03 0.41 -0.75 4.29 3.97 1fr0A12 GLU 755 HB2 0.02 0.12 0.25 -0.04 2.09 2.44 1fr0A12 GLU 755 HB3 0.02 -0.03 0.02 -0.04 1.99 1.96 1fr0A12 GLU 755 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 1fr0A12 GLU 755 HG3 0.03 -0.01 0.06 -0.04 2.34 2.38 1fr0A12 GLU 756 H 0.04 0.65 0.01 -0.55 8.60 8.75 1fr0A12 GLU 756 HA 0.05 0.01 0.29 -0.75 4.29 3.89 1fr0A12 GLU 756 HB2 -0.02 -0.06 0.03 -0.04 2.09 2.01 1fr0A12 GLU 756 HB3 0.02 0.08 0.00 -0.04 1.99 2.05 1fr0A12 GLU 756 HG2 0.09 -0.03 -0.18 -0.04 2.34 2.19 1fr0A12 GLU 756 HG3 0.11 0.03 -0.19 -0.04 2.34 2.24 1fr0A12 MET 757 H 0.16 0.53 -0.29 -0.55 8.47 8.32 1fr0A12 MET 757 HA 0.35 -0.09 0.26 -0.75 4.52 4.29 1fr0A12 MET 757 HB2 0.24 0.05 0.16 -0.04 2.15 2.56 1fr0A12 MET 757 HB3 0.19 0.17 0.25 -0.04 2.03 2.60 1fr0A12 MET 757 HG2 0.15 -0.01 -0.08 -0.04 2.63 2.65 1fr0A12 MET 757 HG3 0.29 -0.13 -0.07 -0.04 2.56 2.61 1fr0A12 MET 757 HE3 0.08 0.01 -0.04 -0.04 2.10 2.12 1fr0A12 LYS 758 H 0.19 0.59 -0.13 -0.55 8.42 8.51 1fr0A12 LYS 758 HA 0.48 -0.08 0.41 -0.75 4.32 4.38 1fr0A12 LYS 758 HB2 0.13 0.30 0.27 -0.04 1.87 2.53 1fr0A12 LYS 758 HB3 0.14 -0.06 0.06 -0.04 1.79 1.89 1fr0A12 LYS 758 HG2 0.17 -0.07 0.06 -0.04 1.46 1.59 1fr0A12 LYS 758 HG3 0.16 -0.02 0.10 -0.04 1.46 1.65 1fr0A12 LYS 758 HD2 0.08 -0.05 -0.02 -0.04 1.69 1.66 1fr0A12 LYS 758 HD3 0.09 0.11 -0.03 -0.04 1.68 1.81 1fr0A12 LYS 758 HE2 0.09 -0.03 0.01 -0.04 2.99 3.02 1fr0A12 LYS 758 HE3 0.06 -0.03 -0.01 -0.04 2.99 2.98 1fr0A12 GLU 759 H 0.10 0.48 -0.08 -0.55 8.60 8.56 1fr0A12 GLU 759 HA -0.02 -0.02 0.54 -0.75 4.29 4.03 1fr0A12 GLU 759 HB2 0.04 0.12 0.18 -0.04 2.09 2.38 1fr0A12 GLU 759 HB3 -0.00 -0.04 0.22 -0.04 1.99 2.13 1fr0A12 GLU 759 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 1fr0A12 GLU 759 HG3 0.03 -0.04 -0.02 -0.04 2.34 2.27 1fr0A12 GLU 760 H -0.04 0.37 -0.08 -0.55 8.60 8.30 1fr0A12 GLU 760 HA -0.03 -0.02 0.45 -0.75 4.29 3.94 1fr0A12 GLU 760 HB2 0.05 0.35 -0.41 -0.04 2.09 2.04 1fr0A12 GLU 760 HB3 0.17 0.02 -0.12 -0.04 1.99 2.02 1fr0A12 GLU 760 HG2 -0.21 -0.03 -0.08 -0.04 2.34 1.98 1fr0A12 GLU 760 HG3 -0.57 -0.12 -0.07 -0.04 2.34 1.54 1fr0A12 TRP 761 H 0.27 0.80 0.27 -0.55 7.97 8.76 1fr0A12 TRP 761 HA 0.09 0.02 0.47 -0.75 4.62 4.44 1fr0A12 TRP 761 HB2 0.15 -0.05 0.08 -0.04 3.23 3.37 1fr0A12 TRP 761 HB3 0.14 0.22 0.18 -0.04 3.23 3.73 1fr0A12 TRP 761 HD1 0.06 0.19 0.15 -0.04 7.22 7.57 1fr0A12 TRP 761 HE1 0.00 0.01 0.07 -0.04 10.20 10.24 1fr0A12 TRP 761 HE3 0.12 -0.06 -0.36 -0.04 7.59 7.25 1fr0A12 TRP 761 HZ2 -0.06 0.04 0.04 -0.04 7.44 7.42 1fr0A12 TRP 761 HZ3 0.06 -0.00 -0.06 -0.04 7.13 7.09 1fr0A12 TRP 761 HH2 -0.08 0.03 0.06 -0.04 7.19 7.17 1fr0A12 ARG 762 H -2.01 0.27 0.08 -0.55 8.46 6.25 1fr0A12 ARG 762 HA -2.08 0.06 0.39 -0.75 4.34 1.95 1fr0A12 ARG 762 HB2 -1.63 0.10 0.20 -0.04 1.90 0.52 1fr0A12 ARG 762 HB3 -0.66 -0.00 0.05 -0.04 1.80 1.15 1fr0A12 ARG 762 HG2 -0.52 -0.05 0.02 -0.04 1.67 1.08 1fr0A12 ARG 762 HG3 -0.98 0.03 0.08 -0.04 1.67 0.77 1fr0A12 ARG 762 HD2 -0.27 0.04 0.04 -0.04 3.22 2.98 1fr0A12 ARG 762 HD3 -0.25 -0.01 -0.02 -0.04 3.22 2.90 1fr0A12 HIS 763 H -0.28 0.10 -0.42 -0.55 8.41 7.27 1fr0A12 HIS 763 HA -0.17 0.01 0.33 -0.75 4.63 4.05 1fr0A12 HIS 763 HB2 -0.15 -0.01 0.04 -0.04 3.26 3.10 1fr0A12 HIS 763 HB3 -0.17 0.19 0.08 -0.04 3.20 3.26 1fr0A12 HIS 763 HD2 -0.10 0.04 -0.01 -0.04 6.97 6.85 1fr0A12 HIS 763 HE1 -0.03 -0.02 -0.06 -0.04 7.75 7.59 1fr0A12 ASP 764 H -0.20 0.45 -0.18 -0.55 8.40 7.92 1fr0A12 ASP 764 HA -0.34 -0.05 0.32 -0.75 4.63 3.80 1fr0A12 ASP 764 HB2 -0.15 0.03 0.19 -0.04 2.71 2.73 1fr0A12 ASP 764 HB3 0.09 0.17 0.17 -0.04 2.70 3.08 1fr0A12 VAL 765 H -0.02 0.41 -0.47 -0.55 8.24 7.61 1fr0A12 VAL 765 HA 0.11 0.04 0.43 -0.75 4.13 3.96 1fr0A12 VAL 765 HB -0.05 0.27 0.30 -0.04 2.12 2.60 1fr0A12 VAL 765 HG13 0.15 -0.02 -0.07 -0.04 0.97 0.98 1fr0A12 VAL 765 HG23 0.55 -0.00 -0.03 -0.04 0.95 1.42 1fr0A12 GLU 766 H -0.02 0.44 0.12 -0.55 8.60 8.60 1fr0A12 GLU 766 HA 0.04 -0.02 0.35 -0.75 4.29 3.90 1fr0A12 GLU 766 HB2 -0.02 0.01 0.14 -0.04 2.09 2.18 1fr0A12 GLU 766 HB3 0.05 0.09 0.09 -0.04 1.99 2.18 1fr0A12 GLU 766 HG2 0.03 -0.05 0.09 -0.04 2.34 2.36 1fr0A12 GLU 766 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 1fr0A12 VAL 767 H 0.06 0.40 -0.77 -0.55 8.24 7.38 1fr0A12 VAL 767 HA 0.10 -0.02 0.43 -0.75 4.13 3.89 1fr0A12 VAL 767 HB -0.01 0.21 0.13 -0.04 2.12 2.41 1fr0A12 VAL 767 HG13 0.08 -0.03 -0.03 -0.04 0.97 0.95 1fr0A12 VAL 767 HG23 0.11 -0.04 -0.04 -0.04 0.95 0.94 1fr0A12 LEU 768 H 0.04 0.57 0.10 -0.55 8.37 8.53 1fr0A12 LEU 768 HA 0.07 -0.04 0.43 -0.75 4.35 4.06 1fr0A12 LEU 768 HB2 -0.08 -0.04 0.15 -0.04 1.64 1.63 1fr0A12 LEU 768 HB3 -0.02 0.13 0.22 -0.04 1.64 1.93 1fr0A12 LEU 768 HG 0.07 0.10 0.12 -0.04 1.64 1.88 1fr0A12 LEU 768 HD13 0.04 -0.03 -0.22 -0.04 0.93 0.67 1fr0A12 LEU 768 HD23 0.06 0.03 0.02 -0.04 0.89 0.96 1fr0A12 LYS 769 H 0.09 0.53 -0.37 -0.55 8.42 8.11 1fr0A12 LYS 769 HA 0.11 0.01 0.38 -0.75 4.32 4.06 1fr0A12 LYS 769 HB2 0.07 0.12 0.09 -0.04 1.87 2.12 1fr0A12 LYS 769 HB3 0.07 -0.01 -0.02 -0.04 1.79 1.79 1fr0A12 LYS 769 HG2 0.08 -0.02 0.01 -0.04 1.46 1.49 1fr0A12 LYS 769 HG3 0.08 0.01 -0.07 -0.04 1.46 1.44 1fr0A12 LYS 769 HD2 0.06 -0.01 -0.02 -0.04 1.69 1.68 1fr0A12 LYS 769 HD3 0.06 0.00 -0.02 -0.04 1.68 1.68 1fr0A12 LYS 769 HE2 0.07 -0.01 0.01 -0.04 2.99 3.02 1fr0A12 LYS 769 HE3 0.06 0.01 0.01 -0.04 2.99 3.03 1fr0A12 ALA 770 H 0.11 0.51 -0.10 -0.55 8.40 8.37 1fr0A12 ALA 770 HA 0.06 0.01 0.41 -0.75 4.34 4.07 1fr0A12 ALA 770 HB3 0.07 0.05 0.10 -0.04 1.41 1.59 1fr0A12 TRP 771 H 0.29 0.44 -0.38 -0.55 7.97 7.77 1fr0A12 TRP 771 HA 0.01 -0.02 0.43 -0.75 4.62 4.29 1fr0A12 TRP 771 HB2 0.01 0.09 0.12 -0.04 3.23 3.41 1fr0A12 TRP 771 HB3 0.01 0.22 0.19 -0.04 3.23 3.61 1fr0A12 TRP 771 HD1 0.00 0.01 -0.01 -0.04 7.22 7.19 1fr0A12 TRP 771 HE1 0.00 -0.06 0.02 -0.04 10.20 10.13 1fr0A12 TRP 771 HE3 0.01 0.11 -0.70 -0.04 7.59 6.97 1fr0A12 TRP 771 HZ2 0.01 -0.02 0.03 -0.04 7.44 7.42 1fr0A12 TRP 771 HZ3 0.02 0.03 -0.11 -0.04 7.13 7.03 1fr0A12 TRP 771 HH2 0.02 -0.03 -0.01 -0.04 7.19 7.13 1fr0A12 VAL 772 H 0.37 0.53 -0.16 -0.55 8.24 8.43 1fr0A12 VAL 772 HA 0.44 -0.02 0.53 -0.75 4.13 4.32 1fr0A12 VAL 772 HB 0.19 0.15 0.15 -0.04 2.12 2.58 1fr0A12 VAL 772 HG13 0.16 -0.02 0.02 -0.04 0.97 1.10 1fr0A12 VAL 772 HG23 0.31 0.06 0.03 -0.04 0.95 1.31 1fr0A12 ALA 773 H 0.10 0.36 -0.26 -0.55 8.40 8.06 1fr0A12 ALA 773 HA 0.03 0.06 0.47 -0.75 4.34 4.14 1fr0A12 ALA 773 HB3 0.04 -0.01 0.09 -0.04 1.41 1.48 1fr0A12 LYS 774 H -0.07 0.13 -0.56 -0.55 8.42 7.37 1fr0A12 LYS 774 HA -0.08 0.14 0.80 -0.75 4.32 4.42 1fr0A12 LYS 774 HB2 -0.08 0.18 0.02 -0.04 1.87 1.95 1fr0A12 LYS 774 HB3 -0.20 -0.04 0.02 -0.04 1.79 1.53 1fr0A12 LYS 774 HG2 -0.10 -0.04 -0.03 -0.04 1.46 1.24 1fr0A12 LYS 774 HG3 -0.06 0.02 0.03 -0.04 1.46 1.40 1fr0A12 LYS 774 HD2 -0.05 0.04 -0.05 -0.04 1.69 1.60 1fr0A12 LYS 774 HD3 -0.06 -0.04 -0.03 -0.04 1.68 1.51 1fr0A12 LYS 774 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.88 1fr0A12 LYS 774 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.89 1fr0A12 ALA 775 H -0.44 0.46 0.13 -0.55 8.40 8.00 1fr0A12 ALA 775 HA -0.47 -0.02 0.41 -0.75 4.34 3.50 1fr0A12 ALA 775 HB3 -1.53 -0.04 0.20 -0.04 1.41 -0.01 1fr0A12 THR 776 H -0.19 0.19 -0.04 -0.55 8.28 7.69 1fr0A12 THR 776 HA -0.03 -0.01 0.37 -0.75 4.39 3.97 1fr0A12 THR 776 HB 0.04 0.27 0.21 -0.04 4.32 4.80 1fr0A12 THR 776 HG23 0.04 0.00 0.01 -0.04 1.22 1.24 1fr0A12 LYS 777 H -0.07 0.51 0.42 -0.55 8.42 8.72 1fr0A12 LYS 777 HA -0.04 0.10 0.28 -0.75 4.32 3.91 1fr0A12 LYS 777 HB2 -0.06 0.21 0.22 -0.04 1.87 2.20 1fr0A12 LYS 777 HB3 -0.03 -0.17 -0.01 -0.04 1.79 1.55 1fr0A12 LYS 777 HG2 -0.03 -0.15 0.04 -0.04 1.46 1.28 1fr0A12 LYS 777 HG3 -0.04 0.08 0.10 -0.04 1.46 1.55 1fr0A12 LYS 777 HD2 -0.06 0.08 0.06 -0.04 1.69 1.73 1fr0A12 LYS 777 HD3 -0.05 0.03 0.08 -0.04 1.68 1.69 1fr0A12 LYS 777 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.92 1fr0A12 LYS 777 HE3 -0.03 -0.06 0.03 -0.04 2.99 2.89 1fr0A12 LYS 778 H -0.02 0.24 0.08 -0.55 8.42 8.16 1fr0A12 LYS 778 HA 0.00 0.14 0.25 -0.75 4.32 3.95 1fr0A12 LYS 778 HB2 -0.01 -0.01 0.14 -0.04 1.87 1.95 1fr0A12 LYS 778 HB3 -0.00 -0.02 0.08 -0.04 1.79 1.81 1fr0A12 LYS 778 HG2 0.00 -0.03 0.04 -0.04 1.46 1.43 1fr0A12 LYS 778 HG3 0.00 0.08 0.02 -0.04 1.46 1.52 1fr0A12 LYS 778 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1fr0A12 LYS 778 HD3 -0.00 0.00 0.05 -0.04 1.68 1.69 1fr0A12 LYS 778 HE2 0.00 -0.01 0.03 -0.04 2.99 2.96 1fr0A12 LYS 778 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96