============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 10 1.000 3.252 -0.525 -4.737 -99.200 -91.000 TYR 20 0.840 0.672 0.818 7.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gmoA1 GLY 685 H 0.01 0.09 0.01 -0.55 8.43 8.00 2gmoA1 GLY 685 HA2 0.01 -0.03 0.09 -0.51 4.01 3.57 2gmoA1 GLY 685 HA3 0.02 0.01 0.03 -0.51 4.01 3.55 2gmoA1 VAL 686 H 0.01 0.18 0.08 -0.55 8.24 7.96 2gmoA1 VAL 686 HA 0.01 0.16 0.44 -0.75 4.13 3.98 2gmoA1 VAL 686 HB 0.00 0.01 0.06 -0.04 2.12 2.15 2gmoA1 VAL 686 HG13 -0.00 0.04 0.02 -0.04 0.97 0.98 2gmoA1 VAL 686 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 2gmoA1 GLU 687 H 0.00 0.00 -0.24 -0.55 8.60 7.82 2gmoA1 GLU 687 HA -0.02 0.17 0.42 -0.75 4.29 4.10 2gmoA1 GLU 687 HB2 -0.00 0.01 -0.08 -0.04 2.09 1.97 2gmoA1 GLU 687 HB3 -0.03 0.12 -0.03 -0.04 1.99 2.01 2gmoA1 GLU 687 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.31 2gmoA1 GLU 687 HG3 0.00 -0.17 0.01 -0.04 2.34 2.14 2gmoA1 SER 688 H 0.02 0.01 -0.29 -0.55 8.46 7.66 2gmoA1 SER 688 HA 0.07 0.06 0.31 -0.75 4.49 4.17 2gmoA1 SER 688 HB2 0.09 0.29 -0.04 -0.04 3.95 4.25 2gmoA1 SER 688 HB3 0.09 -0.08 -0.46 -0.04 3.93 3.44 2gmoA1 ALA 689 H 0.02 0.18 -0.53 -0.55 8.40 7.53 2gmoA1 ALA 689 HA 0.03 0.06 0.34 -0.75 4.34 4.01 2gmoA1 ALA 689 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 2gmoA1 VAL 690 H 0.01 0.31 -0.16 -0.55 8.24 7.85 2gmoA1 VAL 690 HA 0.01 0.05 0.36 -0.75 4.13 3.80 2gmoA1 VAL 690 HB -0.00 -0.01 -0.01 -0.04 2.12 2.05 2gmoA1 VAL 690 HG13 -0.00 0.01 0.07 -0.04 0.97 1.00 2gmoA1 VAL 690 HG23 -0.02 0.04 0.07 -0.04 0.95 1.00 2gmoA1 LEU 691 H 0.02 0.18 -0.31 -0.55 8.37 7.70 2gmoA1 LEU 691 HA 0.06 -0.00 0.30 -0.75 4.35 3.96 2gmoA1 LEU 691 HB2 0.12 0.01 0.11 -0.04 1.64 1.84 2gmoA1 LEU 691 HB3 0.45 -0.03 -0.13 -0.04 1.64 1.89 2gmoA1 LEU 691 HG -0.11 0.04 0.01 -0.04 1.64 1.54 2gmoA1 LEU 691 HD13 -0.50 -0.03 -0.15 -0.04 0.93 0.22 2gmoA1 LEU 691 HD23 -0.28 -0.01 -0.06 -0.04 0.89 0.50 2gmoA1 ARG 692 H 0.08 0.57 -0.26 -0.55 8.46 8.29 2gmoA1 ARG 692 HA 0.05 -0.01 0.36 -0.75 4.34 3.99 2gmoA1 ARG 692 HB2 0.05 0.19 0.05 -0.04 1.90 2.14 2gmoA1 ARG 692 HB3 0.03 -0.10 0.24 -0.04 1.80 1.93 2gmoA1 ARG 692 HG2 0.02 -0.08 0.06 -0.04 1.67 1.64 2gmoA1 ARG 692 HG3 0.03 0.25 -0.26 -0.04 1.67 1.65 2gmoA1 ARG 692 HD2 0.02 -0.10 0.02 -0.04 3.22 3.12 2gmoA1 ARG 692 HD3 0.02 -0.08 0.01 -0.04 3.22 3.12 2gmoA1 GLY 693 H 0.15 -0.09 -0.14 -0.55 8.43 7.81 2gmoA1 GLY 693 HA2 -0.06 -0.05 -0.03 -0.51 4.01 3.36 2gmoA1 GLY 693 HA3 -0.10 0.12 0.26 -0.51 4.01 3.78 2gmoA1 PHE 694 H 0.18 0.08 0.10 -0.55 8.34 8.14 2gmoA1 PHE 694 HA -0.01 0.24 0.70 -0.75 4.62 4.80 2gmoA1 PHE 694 HB2 -0.01 -0.07 -0.07 -0.04 3.15 2.96 2gmoA1 PHE 694 HB3 -0.01 -0.11 0.03 -0.04 3.06 2.92 2gmoA1 PHE 694 HD2 -0.02 -0.12 -0.37 -0.04 7.28 6.73 2gmoA1 PHE 694 HE2 -0.02 0.05 -0.19 -0.04 7.38 7.18 2gmoA1 PHE 694 HZ -0.02 0.08 -0.44 -0.04 7.32 6.90 2gmoA1 LEU 695 H 0.19 0.21 0.23 -0.55 8.37 8.46 2gmoA1 LEU 695 HA 0.06 0.20 0.88 -0.75 4.35 4.74 2gmoA1 LEU 695 HB2 0.06 0.16 0.14 -0.04 1.64 1.95 2gmoA1 LEU 695 HB3 0.04 -0.07 -0.02 -0.04 1.64 1.55 2gmoA1 LEU 695 HG 0.01 0.04 -0.28 -0.04 1.64 1.38 2gmoA1 LEU 695 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.81 2gmoA1 LEU 695 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 2gmoA1 ILE 696 H 0.04 0.14 0.15 -0.55 8.25 8.03 2gmoA1 ILE 696 HA 0.03 0.04 0.66 -0.75 4.18 4.15 2gmoA1 ILE 696 HB 0.02 0.13 0.28 -0.04 1.89 2.28 2gmoA1 ILE 696 HG12 0.03 -0.02 0.01 -0.04 1.49 1.47 2gmoA1 ILE 696 HG13 0.02 -0.05 -0.18 -0.04 1.21 0.96 2gmoA1 ILE 696 HG23 0.01 0.03 -0.13 -0.04 0.93 0.80 2gmoA1 ILE 696 HD13 0.02 -0.00 -0.17 -0.04 0.88 0.69 2gmoA1 LEU 697 H 0.03 0.24 0.15 -0.55 8.37 8.24 2gmoA1 LEU 697 HA 0.03 -0.02 0.50 -0.75 4.35 4.11 2gmoA1 LEU 697 HB2 0.04 -0.10 -0.18 -0.04 1.64 1.37 2gmoA1 LEU 697 HB3 0.04 0.02 0.19 -0.04 1.64 1.85 2gmoA1 LEU 697 HG 0.07 -0.01 -0.17 -0.04 1.64 1.49 2gmoA1 LEU 697 HD13 0.06 0.02 -0.14 -0.04 0.93 0.82 2gmoA1 LEU 697 HD23 0.05 -0.04 -0.06 -0.04 0.89 0.80 2gmoA1 GLY 698 H 0.03 0.24 0.22 -0.55 8.43 8.38 2gmoA1 GLY 698 HA2 0.01 0.04 0.32 -0.51 4.01 3.87 2gmoA1 GLY 698 HA3 0.02 0.37 0.49 -0.51 4.01 4.37 2gmoA1 LYS 699 H 0.01 0.25 0.11 -0.55 8.42 8.24 2gmoA1 LYS 699 HA 0.02 0.21 1.04 -0.75 4.32 4.84 2gmoA1 LYS 699 HB2 0.01 0.01 0.24 -0.04 1.87 2.09 2gmoA1 LYS 699 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 2gmoA1 LYS 699 HG2 0.01 -0.02 0.12 -0.04 1.46 1.53 2gmoA1 LYS 699 HG3 0.01 0.01 0.18 -0.04 1.46 1.61 2gmoA1 LYS 699 HD2 0.00 0.00 0.04 -0.04 1.69 1.69 2gmoA1 LYS 699 HD3 0.00 0.01 0.07 -0.04 1.68 1.73 2gmoA1 LYS 699 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 2gmoA1 LYS 699 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.92 2gmoA1 GLU 700 H 0.03 0.32 -0.13 -0.55 8.60 8.28 2gmoA1 GLU 700 HA 0.01 0.13 0.57 -0.75 4.29 4.25 2gmoA1 GLU 700 HB2 0.01 -0.19 0.20 -0.04 2.09 2.07 2gmoA1 GLU 700 HB3 0.01 0.14 -0.10 -0.04 1.99 2.00 2gmoA1 GLU 700 HG2 0.02 0.01 -0.22 -0.04 2.34 2.11 2gmoA1 GLU 700 HG3 0.03 -0.02 -0.23 -0.04 2.34 2.08 2gmoA1 ASP 701 H -0.00 0.20 0.15 -0.55 8.40 8.20 2gmoA1 ASP 701 HA -0.07 0.05 0.39 -0.75 4.63 4.25 2gmoA1 ASP 701 HB2 0.02 0.04 -0.12 -0.04 2.71 2.61 2gmoA1 ASP 701 HB3 0.13 0.14 -0.01 -0.04 2.70 2.92 2gmoA1 ARG 702 H -0.01 0.12 -0.16 -0.55 8.46 7.85 2gmoA1 ARG 702 HA 0.04 0.10 0.37 -0.75 4.34 4.10 2gmoA1 ARG 702 HB2 -0.00 0.01 0.00 -0.04 1.90 1.87 2gmoA1 ARG 702 HB3 0.01 0.06 0.07 -0.04 1.80 1.90 2gmoA1 ARG 702 HG2 0.01 0.06 -0.03 -0.04 1.67 1.67 2gmoA1 ARG 702 HG3 0.02 0.04 -0.08 -0.04 1.67 1.60 2gmoA1 ARG 702 HD2 0.01 0.15 -0.11 -0.04 3.22 3.23 2gmoA1 ARG 702 HD3 0.01 -0.26 -0.29 -0.04 3.22 2.63 2gmoA1 ARG 703 H -0.09 -0.06 -0.73 -0.55 8.46 7.02 2gmoA1 ARG 703 HA -0.05 0.10 0.30 -0.75 4.34 3.94 2gmoA1 ARG 703 HB2 -0.11 -0.05 0.04 -0.04 1.90 1.73 2gmoA1 ARG 703 HB3 -0.28 0.01 -0.04 -0.04 1.80 1.45 2gmoA1 ARG 703 HG2 -0.12 0.07 -0.07 -0.04 1.67 1.52 2gmoA1 ARG 703 HG3 -0.07 0.01 0.05 -0.04 1.67 1.61 2gmoA1 ARG 703 HD2 -0.09 -0.03 -0.00 -0.04 3.22 3.05 2gmoA1 ARG 703 HD3 -0.17 0.00 -0.04 -0.04 3.22 2.97 2gmoA1 TYR 704 H -0.05 0.28 -0.47 -0.55 8.29 7.51 2gmoA1 TYR 704 HA 0.00 0.10 0.43 -0.75 4.56 4.34 2gmoA1 TYR 704 HB2 0.00 0.00 0.13 -0.04 3.06 3.16 2gmoA1 TYR 704 HB3 0.00 -0.04 0.00 -0.04 2.98 2.91 2gmoA1 TYR 704 HD2 0.01 0.07 0.05 -0.04 7.15 7.23 2gmoA1 TYR 704 HE2 0.01 0.00 0.01 -0.04 6.85 6.83 2gmoA1 GLY 705 H 0.10 0.12 -0.17 -0.55 8.43 7.93 2gmoA1 GLY 705 HA2 0.05 -0.06 0.28 -0.51 4.01 3.76 2gmoA1 GLY 705 HA3 0.04 0.06 0.29 -0.51 4.01 3.89 2gmoA1 PRO 706 HA 0.02 0.23 0.64 -0.51 4.44 4.83 2gmoA1 PRO 706 HB2 -0.02 -0.04 0.05 -0.04 2.28 2.23 2gmoA1 PRO 706 HB3 -0.00 0.15 0.03 -0.04 2.02 2.16 2gmoA1 PRO 706 HG2 -0.00 -0.04 0.26 -0.04 2.03 2.21 2gmoA1 PRO 706 HG3 -0.00 0.07 0.09 -0.04 2.03 2.15 2gmoA1 PRO 706 HD2 0.05 0.08 0.12 -0.04 3.68 3.89 2gmoA1 PRO 706 HD3 0.14 -0.02 -0.20 -0.04 3.65 3.53 2gmoA1 ALA 707 H 0.00 0.05 0.16 -0.55 8.40 8.07 2gmoA1 ALA 707 HA -0.01 0.11 0.34 -0.75 4.34 4.03 2gmoA1 ALA 707 HB3 0.00 0.04 -0.06 -0.04 1.41 1.35 2gmoA1 LEU 708 H -0.02 0.02 -0.18 -0.55 8.37 7.64 2gmoA1 LEU 708 HA -0.01 0.21 0.65 -0.75 4.35 4.44 2gmoA1 LEU 708 HB2 -0.02 -0.21 0.15 -0.04 1.64 1.52 2gmoA1 LEU 708 HB3 -0.01 0.10 -0.02 -0.04 1.64 1.67 2gmoA1 LEU 708 HG -0.03 -0.09 -0.10 -0.04 1.64 1.38 2gmoA1 LEU 708 HD13 -0.05 0.04 -0.31 -0.04 0.93 0.56 2gmoA1 LEU 708 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.73 2gmoA1 SER 709 H -0.02 0.12 0.12 -0.55 8.46 8.13 2gmoA1 SER 709 HA -0.04 0.25 0.85 -0.75 4.49 4.79 2gmoA1 SER 709 HB2 -0.02 0.13 0.04 -0.04 3.95 4.06 2gmoA1 SER 709 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.90 2gmoA1 ILE 710 H -0.05 0.22 0.17 -0.55 8.25 8.04 2gmoA1 ILE 710 HA -0.12 0.14 0.45 -0.75 4.18 3.90 2gmoA1 ILE 710 HB -0.04 -0.02 0.14 -0.04 1.89 1.92 2gmoA1 ILE 710 HG12 -0.08 0.07 0.00 -0.04 1.49 1.44 2gmoA1 ILE 710 HG13 -0.19 0.03 0.00 -0.04 1.21 1.01 2gmoA1 ILE 710 HG23 -0.03 0.04 -0.20 -0.04 0.93 0.69 2gmoA1 ILE 710 HD13 -0.09 0.01 -0.00 -0.04 0.88 0.76 2gmoA1 ASN 711 H -0.02 0.10 -0.05 -0.55 8.53 8.01 2gmoA1 ASN 711 HA 0.01 0.14 0.34 -0.75 4.76 4.50 2gmoA1 ASN 711 HB2 -0.00 0.02 0.10 -0.04 2.88 2.95 2gmoA1 ASN 711 HB3 -0.00 -0.03 -0.01 -0.04 2.79 2.70 2gmoA1 ASN 711 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.92 2gmoA1 ASN 711 HD22 0.00 0.04 -0.02 -0.04 7.74 7.71 2gmoA1 GLU 712 H -0.01 0.05 -0.99 -0.55 8.60 7.10 2gmoA1 GLU 712 HA 0.01 0.19 0.72 -0.75 4.29 4.46 2gmoA1 GLU 712 HB2 -0.01 0.09 -0.07 -0.04 2.09 2.06 2gmoA1 GLU 712 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 2gmoA1 GLU 712 HG2 -0.01 -0.14 -0.10 -0.04 2.34 2.05 2gmoA1 GLU 712 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.27 2gmoA1 LEU 713 H -0.01 0.15 -0.08 -0.55 8.37 7.88 2gmoA1 LEU 713 HA 0.04 0.01 0.32 -0.75 4.35 3.96 2gmoA1 LEU 713 HB2 -0.11 -0.03 0.29 -0.04 1.64 1.74 2gmoA1 LEU 713 HB3 0.02 0.05 -0.09 -0.04 1.64 1.59 2gmoA1 LEU 713 HG -0.41 -0.01 -0.06 -0.04 1.64 1.12 2gmoA1 LEU 713 HD13 -0.12 0.01 -0.17 -0.04 0.93 0.62 2gmoA1 LEU 713 HD23 -0.68 -0.02 -0.08 -0.04 0.89 0.06 2gmoA1 SER 714 H 0.09 0.21 -0.53 -0.55 8.46 7.69 2gmoA1 SER 714 HA 0.13 0.10 0.39 -0.75 4.49 4.36 2gmoA1 SER 714 HB2 0.09 -0.00 0.01 -0.04 3.95 4.01 2gmoA1 SER 714 HB3 0.05 0.06 -0.04 -0.04 3.93 3.96 2gmoA1 ASN 715 H 0.05 0.32 -0.39 -0.55 8.53 7.96 2gmoA1 ASN 715 HA 0.02 0.08 0.56 -0.75 4.76 4.67 2gmoA1 ASN 715 HB2 0.02 0.11 0.09 -0.04 2.88 3.06 2gmoA1 ASN 715 HB3 0.01 -0.05 0.12 -0.04 2.79 2.82 2gmoA1 ASN 715 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 2gmoA1 ASN 715 HD22 0.01 0.00 0.03 -0.04 7.74 7.74 2gmoA1 LEU 716 H 0.06 0.16 -0.61 -0.55 8.37 7.43 2gmoA1 LEU 716 HA 0.01 -0.02 0.31 -0.75 4.35 3.90 2gmoA1 LEU 716 HB2 0.11 0.29 0.01 -0.04 1.64 2.01 2gmoA1 LEU 716 HB3 0.04 -0.05 -0.01 -0.04 1.64 1.58 2gmoA1 LEU 716 HG 0.05 -0.02 0.00 -0.04 1.64 1.63 2gmoA1 LEU 716 HD13 0.11 -0.01 -0.11 -0.04 0.93 0.87 2gmoA1 LEU 716 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.78 2gmoA1 ALA 717 H -0.00 0.09 0.12 -0.55 8.40 8.06 2gmoA1 ALA 717 HA -0.01 0.20 0.91 -0.75 4.34 4.68 2gmoA1 ALA 717 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 2gmoA1 LYS 718 H -0.02 0.14 0.12 -0.55 8.42 8.11 2gmoA1 LYS 718 HA -0.05 -0.01 0.38 -0.75 4.32 3.89 2gmoA1 LYS 718 HB2 -0.03 -0.01 0.12 -0.04 1.87 1.92 2gmoA1 LYS 718 HB3 -0.03 0.06 -0.09 -0.04 1.79 1.70 2gmoA1 LYS 718 HG2 -0.05 0.01 -0.08 -0.04 1.46 1.31 2gmoA1 LYS 718 HG3 -0.06 0.14 0.06 -0.04 1.46 1.55 2gmoA1 LYS 718 HD2 -0.09 -0.01 -0.04 -0.04 1.69 1.51 2gmoA1 LYS 718 HD3 -0.06 0.05 0.03 -0.04 1.68 1.66 2gmoA1 LYS 718 HE2 -0.08 0.05 -0.02 -0.04 2.99 2.89 2gmoA1 LYS 718 HE3 -0.14 -0.35 0.07 -0.04 2.99 2.53 2gmoA1 GLY 719 H -0.02 0.24 0.06 -0.55 8.43 8.16 2gmoA1 GLY 719 HA2 0.00 -0.02 0.27 -0.51 4.01 3.76 2gmoA1 GLY 719 HA3 0.00 0.09 0.41 -0.51 4.01 4.01 2gmoA1 GLU 720 H -0.01 0.15 -0.60 -0.55 8.60 7.60 2gmoA1 GLU 720 HA 0.01 0.15 0.85 -0.75 4.29 4.55 2gmoA1 GLU 720 HB2 -0.03 0.30 0.11 -0.04 2.09 2.43 2gmoA1 GLU 720 HB3 -0.09 -0.04 0.17 -0.04 1.99 1.99 2gmoA1 GLU 720 HG2 0.01 0.16 -0.24 -0.04 2.34 2.23 2gmoA1 GLU 720 HG3 0.00 -0.06 -0.01 -0.04 2.34 2.23 2gmoA1 LYS 721 H -0.26 0.14 0.21 -0.55 8.42 7.95 2gmoA1 LYS 721 HA -0.05 0.46 1.10 -0.75 4.32 5.07 2gmoA1 LYS 721 HB2 -0.14 -0.03 0.06 -0.04 1.87 1.71 2gmoA1 LYS 721 HB3 -0.09 -0.19 0.11 -0.04 1.79 1.59 2gmoA1 LYS 721 HG2 0.05 -0.06 -0.25 -0.04 1.46 1.16 2gmoA1 LYS 721 HG3 0.03 0.05 -0.26 -0.04 1.46 1.24 2gmoA1 LYS 721 HD2 0.21 -0.04 -0.07 -0.04 1.69 1.74 2gmoA1 LYS 721 HD3 0.09 -0.03 -0.12 -0.04 1.68 1.58 2gmoA1 LYS 721 HE2 0.09 0.09 -0.17 -0.04 2.99 2.97 2gmoA1 LYS 721 HE3 0.25 -0.04 -0.03 -0.04 2.99 3.13 2gmoA1 ALA 722 H -0.11 0.15 0.26 -0.55 8.40 8.15 2gmoA1 ALA 722 HA -0.23 0.05 0.51 -0.75 4.34 3.92 2gmoA1 ALA 722 HB3 -0.10 0.07 -0.07 -0.04 1.41 1.27 2gmoA1 ASN 723 H -0.03 0.15 0.13 -0.55 8.53 8.24 2gmoA1 ASN 723 HA -0.01 0.08 0.11 -0.75 4.76 4.18 2gmoA1 ASN 723 HB2 0.02 -0.15 0.17 -0.04 2.88 2.89 2gmoA1 ASN 723 HB3 0.01 0.04 -0.16 -0.04 2.79 2.65 2gmoA1 ASN 723 HD21 0.13 -0.09 0.10 -0.04 7.03 7.13 2gmoA1 ASN 723 HD22 0.22 0.25 0.02 -0.04 7.74 8.19 2gmoA1 VAL 724 H -0.05 0.80 0.32 -0.55 8.24 8.77 2gmoA1 VAL 724 HA -0.05 0.18 0.84 -0.75 4.13 4.35 2gmoA1 VAL 724 HB -0.09 0.02 -0.02 -0.04 2.12 1.99 2gmoA1 VAL 724 HG13 -0.11 0.05 -0.39 -0.04 0.97 0.48 2gmoA1 VAL 724 HG23 -0.15 0.02 0.02 -0.04 0.95 0.79 2gmoA1 LEU 725 H -0.04 0.20 0.14 -0.55 8.37 8.13 2gmoA1 LEU 725 HA -0.02 0.31 0.70 -0.75 4.35 4.57 2gmoA1 LEU 725 HB2 -0.02 -0.13 0.02 -0.04 1.64 1.47 2gmoA1 LEU 725 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.55 2gmoA1 LEU 725 HG -0.03 0.05 0.14 -0.04 1.64 1.77 2gmoA1 LEU 725 HD13 -0.01 0.02 -0.00 -0.04 0.93 0.89 2gmoA1 LEU 725 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.75 2gmoA1 ILE 726 H -0.02 0.29 0.34 -0.55 8.25 8.31 2gmoA1 ILE 726 HA -0.03 0.27 0.92 -0.75 4.18 4.58 2gmoA1 ILE 726 HB -0.02 -0.00 0.15 -0.04 1.89 1.98 2gmoA1 ILE 726 HG12 -0.02 0.16 0.13 -0.04 1.49 1.72 2gmoA1 ILE 726 HG13 -0.01 -0.06 -0.02 -0.04 1.21 1.07 2gmoA1 ILE 726 HG23 -0.04 0.03 -0.07 -0.04 0.93 0.81 2gmoA1 ILE 726 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 2gmoA1 GLY 727 H -0.02 -0.19 0.14 -0.55 8.43 7.82 2gmoA1 GLY 727 HA2 -0.01 0.21 0.39 -0.51 4.01 4.09 2gmoA1 GLY 727 HA3 -0.01 0.10 0.38 -0.51 4.01 3.97 2gmoA1 GLN 728 H -0.01 -0.02 0.08 -0.55 8.47 7.98 2gmoA1 GLN 728 HA -0.01 0.04 0.29 -0.75 4.36 3.93 2gmoA1 GLN 728 HB2 -0.01 0.24 -0.12 -0.04 2.15 2.22 2gmoA1 GLN 728 HB3 -0.01 0.04 0.21 -0.04 2.02 2.22 2gmoA1 GLN 728 HG2 -0.01 0.06 -0.05 -0.04 2.40 2.36 2gmoA1 GLN 728 HG3 -0.01 0.01 0.01 -0.04 2.39 2.36 2gmoA1 GLN 728 HE21 -0.01 0.07 -0.15 -0.04 6.97 6.84 2gmoA1 GLN 728 HE22 -0.01 0.03 -0.15 -0.04 7.69 7.52 2gmoA1 GLY 729 H -0.01 -0.37 -0.41 -0.55 8.43 7.09 2gmoA1 GLY 729 HA2 -0.00 0.22 0.67 -0.51 4.01 4.38 2gmoA1 GLY 729 HA3 -0.00 0.11 0.17 -0.51 4.01 3.78 2gmoA1 ASP 730 H -0.01 -0.23 0.04 -0.55 8.40 7.65 2gmoA1 ASP 730 HA -0.00 0.28 0.94 -0.75 4.63 5.10 2gmoA1 ASP 730 HB2 -0.01 -0.12 0.11 -0.04 2.71 2.65 2gmoA1 ASP 730 HB3 -0.00 0.09 -0.04 -0.04 2.70 2.70 2gmoA1 VAL 731 H -0.00 0.28 0.04 -0.55 8.24 8.01 2gmoA1 VAL 731 HA -0.01 0.09 0.61 -0.75 4.13 4.06 2gmoA1 VAL 731 HB 0.00 0.03 0.11 -0.04 2.12 2.23 2gmoA1 VAL 731 HG13 0.00 0.00 -0.25 -0.04 0.97 0.69 2gmoA1 VAL 731 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.74 2gmoA1 VAL 732 H -0.01 0.50 0.14 -0.55 8.24 8.32 2gmoA1 VAL 732 HA 0.01 0.22 0.90 -0.75 4.13 4.50 2gmoA1 VAL 732 HB 0.00 0.05 -0.15 -0.04 2.12 1.98 2gmoA1 VAL 732 HG13 0.00 -0.05 -0.49 -0.04 0.97 0.39 2gmoA1 VAL 732 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 2gmoA1 LEU 733 H 0.02 0.57 0.37 -0.55 8.37 8.78 2gmoA1 LEU 733 HA -0.03 0.32 0.62 -0.75 4.35 4.51 2gmoA1 LEU 733 HB2 -0.01 -0.15 0.01 -0.04 1.64 1.45 2gmoA1 LEU 733 HB3 0.05 -0.06 -0.20 -0.04 1.64 1.39 2gmoA1 LEU 733 HG 0.06 -0.13 0.06 -0.04 1.64 1.59 2gmoA1 LEU 733 HD13 0.24 0.00 -0.06 -0.04 0.93 1.07 2gmoA1 LEU 733 HD23 0.08 -0.01 0.14 -0.04 0.89 1.06 2gmoA1 VAL 734 H -0.05 0.35 0.35 -0.55 8.24 8.34 2gmoA1 VAL 734 HA 0.03 0.19 1.05 -0.75 4.13 4.64 2gmoA1 VAL 734 HB 0.19 0.00 -0.06 -0.04 2.12 2.21 2gmoA1 VAL 734 HG13 -0.05 0.11 -0.02 -0.04 0.97 0.97 2gmoA1 VAL 734 HG23 -0.30 0.02 0.02 -0.04 0.95 0.65 2gmoA1 MET 735 H 0.14 0.27 0.20 -0.55 8.47 8.54 2gmoA1 MET 735 HA 0.07 0.34 0.99 -0.75 4.52 5.17 2gmoA1 MET 735 HB2 0.06 -0.11 -0.15 -0.04 2.15 1.91 2gmoA1 MET 735 HB3 0.04 0.05 -0.02 -0.04 2.03 2.07 2gmoA1 MET 735 HG2 0.05 0.10 -0.13 -0.04 2.63 2.61 2gmoA1 MET 735 HG3 0.05 -0.08 -0.14 -0.04 2.56 2.35 2gmoA1 MET 735 HE3 0.01 0.12 -0.26 -0.04 2.10 1.93 2gmoA1 LYS 736 H 0.05 0.48 0.15 -0.55 8.42 8.54 2gmoA1 LYS 736 HA -0.29 0.14 0.35 -0.75 4.32 3.77 2gmoA1 LYS 736 HB2 -0.07 -0.15 0.08 -0.04 1.87 1.68 2gmoA1 LYS 736 HB3 -0.20 0.05 0.07 -0.04 1.79 1.66 2gmoA1 LYS 736 HG2 0.02 0.33 0.16 -0.04 1.46 1.93 2gmoA1 LYS 736 HG3 -0.02 0.26 -0.21 -0.04 1.46 1.45 2gmoA1 LYS 736 HD2 0.22 -0.14 -0.15 -0.04 1.69 1.58 2gmoA1 LYS 736 HD3 0.17 -0.02 -0.18 -0.04 1.68 1.62 2gmoA1 LYS 736 HE2 0.22 0.25 -0.08 -0.04 2.99 3.34 2gmoA1 LYS 736 HE3 -0.02 -0.02 -0.39 -0.04 2.99 2.52 2gmoA1 ARG 737 H -0.18 0.18 0.09 -0.55 8.46 8.00 2gmoA1 ARG 737 HA -0.06 0.08 0.33 -0.75 4.34 3.92 2gmoA1 ARG 737 HB2 -0.08 0.11 -0.12 -0.04 1.90 1.76 2gmoA1 ARG 737 HB3 -0.06 -0.20 -0.15 -0.04 1.80 1.35 2gmoA1 ARG 737 HG2 -0.11 -0.03 -0.14 -0.04 1.67 1.34 2gmoA1 ARG 737 HG3 -0.20 0.11 0.04 -0.04 1.67 1.59 2gmoA1 ARG 737 HD2 -0.09 0.05 -0.00 -0.04 3.22 3.14 2gmoA1 ARG 737 HD3 -0.07 -0.34 0.04 -0.04 3.22 2.81 2gmoA1 LYS 738 H -0.03 0.12 0.07 -0.55 8.42 8.03 2gmoA1 LYS 738 HA -0.02 0.18 0.59 -0.75 4.32 4.31 2gmoA1 LYS 738 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 2gmoA1 LYS 738 HB3 -0.01 0.03 0.02 -0.04 1.79 1.80 2gmoA1 LYS 738 HG2 -0.02 -0.08 0.04 -0.04 1.46 1.37 2gmoA1 LYS 738 HG3 -0.01 0.01 -0.20 -0.04 1.46 1.22 2gmoA1 LYS 738 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 2gmoA1 LYS 738 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 2gmoA1 LYS 738 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2gmoA1 LYS 738 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 2gmoA1 ARG 739 H -0.03 -0.09 -0.39 -0.55 8.46 7.40 2gmoA1 ARG 739 HA -0.02 0.14 0.36 -0.75 4.34 4.06 2gmoA1 ARG 739 HB2 -0.01 0.24 -0.02 -0.04 1.90 2.06 2gmoA1 ARG 739 HB3 -0.02 -0.14 -0.00 -0.04 1.80 1.60 2gmoA1 ARG 739 HG2 -0.02 0.00 -0.21 -0.04 1.67 1.40 2gmoA1 ARG 739 HG3 -0.01 0.03 0.01 -0.04 1.67 1.66 2gmoA1 ARG 739 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2gmoA1 ARG 739 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2gmoA1 ASP 740 H -0.02 0.20 0.10 -0.55 8.40 8.12 2gmoA1 ASP 740 HA -0.04 0.17 0.68 -0.75 4.63 4.69 2gmoA1 ASP 740 HB2 -0.02 0.13 -0.17 -0.04 2.71 2.61 2gmoA1 ASP 740 HB3 -0.02 -0.03 0.01 -0.04 2.70 2.62 2gmoA1 SER 741 H -0.04 0.38 0.14 -0.55 8.46 8.39 2gmoA1 SER 741 HA -0.02 0.08 0.52 -0.75 4.49 4.31 2gmoA1 SER 741 HB2 -0.02 -0.24 0.12 -0.04 3.95 3.77 2gmoA1 SER 741 HB3 -0.03 0.18 -0.06 -0.04 3.93 3.98 2gmoA1 SER 742 H -0.02 0.10 0.15 -0.55 8.46 8.16 2gmoA1 SER 742 HA -0.02 0.18 0.56 -0.75 4.49 4.45 2gmoA1 SER 742 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 2gmoA1 SER 742 HB3 -0.01 -0.10 0.15 -0.04 3.93 3.93 2gmoA1 ILE 743 H -0.01 -0.14 0.00 -0.55 8.25 7.55 2gmoA1 ILE 743 HA 0.00 0.56 0.47 -0.75 4.18 4.47 2gmoA1 ILE 743 HB 0.02 0.05 0.02 -0.04 1.89 1.93 2gmoA1 ILE 743 HG12 0.00 -0.13 -0.14 -0.04 1.49 1.18 2gmoA1 ILE 743 HG13 0.01 0.09 -0.67 -0.04 1.21 0.59 2gmoA1 ILE 743 HG23 0.00 0.01 -0.18 -0.04 0.93 0.72 2gmoA1 ILE 743 HD13 0.01 0.00 -0.10 -0.04 0.88 0.75 2gmoA1 LEU 744 H -0.02 -0.22 -0.20 -0.55 8.37 7.39 2gmoA1 LEU 744 HA -0.02 -0.10 0.25 -0.75 4.35 3.72 2gmoA1 LEU 744 HB2 -0.04 -0.05 -0.80 -0.04 1.64 0.71 2gmoA1 LEU 744 HB3 0.00 0.27 -0.09 -0.04 1.64 1.78 2gmoA1 LEU 744 HG -0.06 -0.11 -0.23 -0.04 1.64 1.20 2gmoA1 LEU 744 HD13 -0.07 0.08 -0.72 -0.04 0.93 0.17 2gmoA1 LEU 744 HD23 -0.01 -0.02 -0.18 -0.04 0.89 0.63 2gmoA1 THR 745 H -0.00 0.02 0.05 -0.55 8.28 7.79 2gmoA1 THR 745 HA 0.01 0.02 0.35 -0.75 4.39 4.02 2gmoA1 THR 745 HB 0.00 -0.01 0.11 -0.04 4.32 4.38 2gmoA1 THR 745 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 2gmoA1 ASP 746 H 0.01 0.15 0.24 -0.55 8.40 8.26 2gmoA1 ASP 746 HA 0.01 0.13 0.78 -0.75 4.63 4.80 2gmoA1 ASP 746 HB2 0.02 -0.27 0.25 -0.04 2.71 2.68 2gmoA1 ASP 746 HB3 0.03 0.21 -0.04 -0.04 2.70 2.86 2gmoA1 SER 747 H 0.02 0.22 0.24 -0.55 8.46 8.39 2gmoA1 SER 747 HA 0.01 0.13 0.56 -0.75 4.49 4.44 2gmoA1 SER 747 HB2 0.01 0.26 -0.05 -0.04 3.95 4.12 2gmoA1 SER 747 HB3 0.01 0.01 0.01 -0.04 3.93 3.91 2gmoA1 GLN 748 H 0.01 0.23 0.16 -0.55 8.47 8.32 2gmoA1 GLN 748 HA 0.01 0.17 0.55 -0.75 4.36 4.34 2gmoA1 GLN 748 HB2 0.01 0.09 0.16 -0.04 2.15 2.37 2gmoA1 GLN 748 HB3 0.01 -0.28 0.16 -0.04 2.02 1.87 2gmoA1 GLN 748 HG2 0.01 -0.02 0.08 -0.04 2.40 2.43 2gmoA1 GLN 748 HG3 0.01 0.11 -0.19 -0.04 2.39 2.28 2gmoA1 GLN 748 HE21 0.00 0.04 -0.02 -0.04 6.97 6.95 2gmoA1 GLN 748 HE22 0.00 0.05 0.00 -0.04 7.69 7.70 2gmoA1 THR 749 H 0.01 -0.00 -0.53 -0.55 8.28 7.21 2gmoA1 THR 749 HA 0.01 0.11 0.43 -0.75 4.39 4.18 2gmoA1 THR 749 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 2gmoA1 THR 749 HG23 0.01 0.00 -0.12 -0.04 1.22 1.07 2gmoA1 ALA 750 H 0.01 0.17 -0.42 -0.55 8.40 7.61 2gmoA1 ALA 750 HA 0.01 0.09 0.96 -0.75 4.34 4.65 2gmoA1 ALA 750 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2gmoA1 THR 751 H 0.01 0.14 0.04 -0.55 8.28 7.93 2gmoA1 THR 751 HA 0.01 0.16 0.63 -0.75 4.39 4.44 2gmoA1 THR 751 HB 0.01 -0.01 0.05 -0.04 4.32 4.32 2gmoA1 THR 751 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 2gmoA1 LYS 752 H 0.01 -0.01 0.07 -0.55 8.42 7.93 2gmoA1 LYS 752 HA 0.01 -0.02 0.45 -0.75 4.32 4.01 2gmoA1 LYS 752 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 2gmoA1 LYS 752 HB3 0.01 0.01 0.01 -0.04 1.79 1.77 2gmoA1 LYS 752 HG2 0.01 0.01 0.05 -0.04 1.46 1.48 2gmoA1 LYS 752 HG3 0.01 -0.07 0.11 -0.04 1.46 1.47 2gmoA1 LYS 752 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2gmoA1 LYS 752 HD3 0.00 0.00 0.03 -0.04 1.68 1.68 2gmoA1 LYS 752 HE2 0.01 -0.00 0.05 -0.04 2.99 3.00 2gmoA1 LYS 752 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2gmoA1 ARG 753 H 0.01 0.06 -0.21 -0.55 8.46 7.77 2gmoA1 ARG 753 HA 0.03 0.05 0.26 -0.75 4.34 3.93 2gmoA1 ARG 753 HB2 0.02 -0.08 -0.22 -0.04 1.90 1.57 2gmoA1 ARG 753 HB3 0.02 -0.02 0.12 -0.04 1.80 1.87 2gmoA1 ARG 753 HG2 0.04 -0.08 0.05 -0.04 1.67 1.64 2gmoA1 ARG 753 HG3 0.02 0.18 -0.10 -0.04 1.67 1.73 2gmoA1 ARG 753 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 2gmoA1 ARG 753 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.12 2gmoA1 ILE 754 H 0.03 0.02 0.13 -0.55 8.25 7.88 2gmoA1 ILE 754 HA 0.02 0.33 0.75 -0.75 4.18 4.53 2gmoA1 ILE 754 HB 0.02 -0.13 0.13 -0.04 1.89 1.88 2gmoA1 ILE 754 HG12 0.03 -0.03 0.06 -0.04 1.49 1.51 2gmoA1 ILE 754 HG13 0.02 0.01 -0.09 -0.04 1.21 1.11 2gmoA1 ILE 754 HG23 0.03 -0.03 -0.31 -0.04 0.93 0.59 2gmoA1 ILE 754 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.77 2gmoA1 ARG 755 H 0.02 0.13 0.17 -0.55 8.46 8.22 2gmoA1 ARG 755 HA 0.01 0.20 0.64 -0.75 4.34 4.43 2gmoA1 ARG 755 HB2 0.01 0.01 0.18 -0.04 1.90 2.06 2gmoA1 ARG 755 HB3 0.01 0.01 0.07 -0.04 1.80 1.85 2gmoA1 ARG 755 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 2gmoA1 ARG 755 HG3 0.01 -0.03 0.16 -0.04 1.67 1.77 2gmoA1 ARG 755 HD2 0.01 0.05 -0.02 -0.04 3.22 3.22 2gmoA1 ARG 755 HD3 0.01 -0.01 -0.18 -0.04 3.22 3.00 2gmoA1 MET 756 H 0.01 0.09 -0.50 -0.55 8.47 7.52 2gmoA1 MET 756 HA 0.01 0.20 0.84 -0.75 4.52 4.82 2gmoA1 MET 756 HB2 0.01 0.01 -0.16 -0.04 2.15 1.97 2gmoA1 MET 756 HB3 0.01 -0.02 -0.09 -0.04 2.03 1.89 2gmoA1 MET 756 HG2 0.00 -0.02 -0.11 -0.04 2.63 2.46 2gmoA1 MET 756 HG3 0.01 0.08 -0.14 -0.04 2.56 2.46 2gmoA1 MET 756 HE3 0.00 0.04 0.13 -0.04 2.10 2.24 2gmoA1 ALA 757 H 0.01 0.18 0.09 -0.55 8.40 8.13 2gmoA1 ALA 757 HA 0.01 0.18 0.89 -0.75 4.34 4.66 2gmoA1 ALA 757 HB3 0.01 0.02 -0.01 -0.04 1.41 1.38 2gmoA1 ILE 758 H 0.02 0.22 0.09 -0.55 8.25 8.03 2gmoA1 ILE 758 HA 0.01 0.11 0.90 -0.75 4.18 4.45 2gmoA1 ILE 758 HB 0.02 0.04 0.11 -0.04 1.89 2.03 2gmoA1 ILE 758 HG12 0.02 -0.06 -0.26 -0.04 1.49 1.15 2gmoA1 ILE 758 HG13 0.02 0.05 -0.11 -0.04 1.21 1.12 2gmoA1 ILE 758 HG23 0.01 0.03 -0.05 -0.04 0.93 0.88 2gmoA1 ILE 758 HD13 0.00 0.03 -0.20 -0.04 0.88 0.68 2gmoA1 ASN 759 H 0.01 0.13 0.05 -0.55 8.53 8.18 2gmoA1 ASN 759 HA 0.01 0.24 0.65 -0.75 4.76 4.91 2gmoA1 ASN 759 HB2 0.01 0.01 -0.01 -0.04 2.88 2.85 2gmoA1 ASN 759 HB3 0.01 0.02 0.03 -0.04 2.79 2.81 2gmoA1 ASN 759 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 2gmoA1 ASN 759 HD22 0.01 -0.03 -0.09 -0.04 7.74 7.59