============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 12 0.900 3.406 1.181 29.355 -99.200 -91.000 PHE 18 1.000 3.209 -1.262 16.225 -99.200 -91.000 TRP 23 1.040 6.616 1.125 8.515 -99.200 -91.000 TRP6 23 1.020 4.272 0.906 8.428 -99.200 -91.000 TYR 29 0.840 13.478 2.889 14.357 -99.200 -91.000 TRP 46 1.040 9.614 -4.808 20.358 -99.200 -91.000 TRP6 46 1.020 8.006 -3.117 19.966 -99.200 -91.000 PHE 47 1.000 8.992 0.671 16.685 -99.200 -91.000 TYR 52 0.840 6.151 -12.328 10.188 -99.200 -91.000 TRP 54 1.040 -0.455 -3.910 13.172 -99.200 -91.000 TRP6 54 1.020 0.161 -2.103 11.796 -99.200 -91.000 TRP 61 1.040 0.838 -5.518 21.766 -99.200 -91.000 TRP6 61 1.020 1.115 -3.233 21.216 -99.200 -91.000 TYR 62 0.840 -1.904 -0.867 16.746 -99.200 -91.000 TYR 63 0.840 -4.536 -7.094 15.546 -99.200 -91.000 TYR 64 0.840 -8.589 -7.994 22.241 -99.200 -91.000 TYR 65 0.840 -4.220 2.292 21.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3narA1 GLY 662 HA2 -0.00 -0.04 0.15 -0.51 4.01 3.61 3narA1 GLY 662 HA3 -0.00 -0.04 0.18 -0.51 4.01 3.64 3narA1 LYS 663 H -0.00 0.22 0.07 -0.55 8.42 8.15 3narA1 LYS 663 HA -0.00 0.14 0.83 -0.75 4.32 4.53 3narA1 LYS 663 HB2 -0.01 0.08 -0.15 -0.04 1.87 1.75 3narA1 LYS 663 HB3 -0.01 -0.12 -0.06 -0.04 1.79 1.57 3narA1 LYS 663 HG2 -0.01 -0.04 -0.07 -0.04 1.46 1.29 3narA1 LYS 663 HG3 -0.01 0.13 -0.21 -0.04 1.46 1.33 3narA1 LYS 663 HD2 -0.01 0.02 -0.23 -0.04 1.69 1.43 3narA1 LYS 663 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.51 3narA1 LYS 663 HE2 -0.01 -0.07 -0.07 -0.04 2.99 2.80 3narA1 LYS 663 HE3 -0.01 0.06 -0.16 -0.04 2.99 2.84 3narA1 ILE 664 H -0.00 0.12 0.09 -0.55 8.25 7.92 3narA1 ILE 664 HA 0.00 0.12 0.54 -0.75 4.18 4.10 3narA1 ILE 664 HB 0.00 -0.04 0.16 -0.04 1.89 1.96 3narA1 ILE 664 HG12 0.01 0.02 0.03 -0.04 1.49 1.51 3narA1 ILE 664 HG13 0.00 0.00 -0.00 -0.04 1.21 1.17 3narA1 ILE 664 HG23 0.01 0.00 -0.18 -0.04 0.93 0.73 3narA1 ILE 664 HD13 0.01 0.01 0.01 -0.04 0.88 0.86 3narA1 CYS 665 H 0.00 0.06 -0.04 -0.55 8.50 7.98 3narA1 CYS 665 HA 0.01 0.04 0.48 -0.75 4.58 4.36 3narA1 CYS 665 HB2 -0.01 0.02 0.15 -0.04 2.97 3.09 3narA1 CYS 665 HB3 -0.00 0.08 0.08 -0.04 2.97 3.08 3narA1 LYS 666 H 0.01 0.30 0.24 -0.55 8.42 8.41 3narA1 LYS 666 HA -0.00 0.08 0.25 -0.75 4.32 3.90 3narA1 LYS 666 HB2 0.00 -0.04 -0.01 -0.04 1.87 1.79 3narA1 LYS 666 HB3 0.01 0.06 0.13 -0.04 1.79 1.95 3narA1 LYS 666 HG2 0.03 0.02 0.16 -0.04 1.46 1.63 3narA1 LYS 666 HG3 0.03 -0.08 0.02 -0.04 1.46 1.39 3narA1 LYS 666 HD2 0.02 0.03 0.04 -0.04 1.69 1.75 3narA1 LYS 666 HD3 0.04 0.01 0.04 -0.04 1.68 1.73 3narA1 LYS 666 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 3narA1 LYS 666 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 3narA1 LYS 667 H -0.01 0.00 -0.28 -0.55 8.42 7.58 3narA1 LYS 667 HA -0.05 0.10 0.67 -0.75 4.32 4.30 3narA1 LYS 667 HB2 -0.08 -0.01 -0.04 -0.04 1.87 1.70 3narA1 LYS 667 HB3 -0.12 -0.03 -0.03 -0.04 1.79 1.58 3narA1 LYS 667 HG2 -0.06 0.02 -0.09 -0.04 1.46 1.29 3narA1 LYS 667 HG3 -0.01 -0.06 -0.04 -0.04 1.46 1.31 3narA1 LYS 667 HD2 -0.13 0.01 -0.06 -0.04 1.69 1.47 3narA1 LYS 667 HD3 -0.28 0.01 -0.10 -0.04 1.68 1.27 3narA1 LYS 667 HE2 -0.08 0.03 -0.07 -0.04 2.99 2.83 3narA1 LYS 667 HE3 -0.01 -0.04 -0.09 -0.04 2.99 2.81 3narA1 THR 668 H -0.05 0.09 0.16 -0.55 8.28 7.93 3narA1 THR 668 HA -0.04 0.25 0.47 -0.75 4.39 4.32 3narA1 THR 668 HB -0.04 0.06 0.16 -0.04 4.32 4.46 3narA1 THR 668 HG23 -0.03 0.05 0.09 -0.04 1.22 1.28 3narA1 PRO 669 HA -0.06 0.09 0.46 -0.51 4.44 4.42 3narA1 PRO 669 HB2 -0.06 0.02 0.07 -0.04 2.28 2.27 3narA1 PRO 669 HB3 -0.06 0.07 0.10 -0.04 2.02 2.09 3narA1 PRO 669 HG2 -0.04 0.08 0.11 -0.04 2.03 2.14 3narA1 PRO 669 HG3 -0.04 0.08 0.12 -0.04 2.03 2.15 3narA1 PRO 669 HD2 -0.04 0.09 0.24 -0.04 3.68 3.93 3narA1 PRO 669 HD3 -0.04 0.23 0.23 -0.04 3.65 4.04 3narA1 GLU 670 H -0.05 0.15 -0.15 -0.55 8.60 8.00 3narA1 GLU 670 HA -0.04 0.11 0.42 -0.75 4.29 4.02 3narA1 GLU 670 HB2 -0.04 -0.03 0.07 -0.04 2.09 2.05 3narA1 GLU 670 HB3 -0.04 0.09 -0.01 -0.04 1.99 1.99 3narA1 GLU 670 HG2 -0.04 0.07 0.02 -0.04 2.34 2.34 3narA1 GLU 670 HG3 -0.07 0.02 0.02 -0.04 2.34 2.27 3narA1 GLN 671 H -0.07 0.03 -0.21 -0.55 8.47 7.67 3narA1 GLN 671 HA -0.10 0.13 0.53 -0.75 4.36 4.16 3narA1 GLN 671 HB2 -0.10 0.01 0.15 -0.04 2.15 2.16 3narA1 GLN 671 HB3 -0.14 -0.02 0.01 -0.04 2.02 1.84 3narA1 GLN 671 HG2 -0.07 0.20 0.13 -0.04 2.40 2.63 3narA1 GLN 671 HG3 -0.06 -0.08 0.10 -0.04 2.39 2.31 3narA1 GLN 671 HE21 -0.04 -0.02 -0.10 -0.04 6.97 6.77 3narA1 GLN 671 HE22 -0.05 0.59 0.02 -0.04 7.69 8.22 3narA1 LEU 672 H -0.13 0.69 -0.16 -0.55 8.37 8.23 3narA1 LEU 672 HA -0.37 -0.01 0.33 -0.75 4.35 3.54 3narA1 LEU 672 HB2 -0.12 0.14 -0.03 -0.04 1.64 1.59 3narA1 LEU 672 HB3 -0.13 0.07 0.05 -0.04 1.64 1.59 3narA1 LEU 672 HG -0.14 -0.04 -0.04 -0.04 1.64 1.38 3narA1 LEU 672 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.77 3narA1 LEU 672 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.76 3narA1 HIS 673 H -0.04 0.71 -0.08 -0.55 8.41 8.45 3narA1 HIS 673 HA -0.24 -0.02 0.38 -0.75 4.63 3.99 3narA1 HIS 673 HB2 -0.13 0.02 0.12 -0.04 3.26 3.23 3narA1 HIS 673 HB3 -0.12 0.09 0.14 -0.04 3.20 3.26 3narA1 HIS 673 HD2 -0.07 0.03 -0.14 -0.04 6.97 6.74 3narA1 HIS 673 HE1 -0.05 0.01 -0.01 -0.04 7.75 7.66 3narA1 MET 674 H -0.12 0.39 -0.46 -0.55 8.47 7.74 3narA1 MET 674 HA -0.15 0.04 0.55 -0.75 4.52 4.21 3narA1 MET 674 HB2 -0.06 0.08 0.12 -0.04 2.15 2.25 3narA1 MET 674 HB3 -0.14 0.15 0.18 -0.04 2.03 2.18 3narA1 MET 674 HG2 -0.07 -0.04 -0.16 -0.04 2.63 2.31 3narA1 MET 674 HG3 -0.06 -0.05 0.02 -0.04 2.56 2.43 3narA1 MET 674 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.01 3narA1 LEU 675 H -0.37 0.47 -0.01 -0.55 8.37 7.91 3narA1 LEU 675 HA -0.26 0.02 0.43 -0.75 4.35 3.78 3narA1 LEU 675 HB2 -1.29 0.11 0.13 -0.04 1.64 0.55 3narA1 LEU 675 HB3 -2.29 -0.04 0.02 -0.04 1.64 -0.71 3narA1 LEU 675 HG -0.57 0.27 0.06 -0.04 1.64 1.36 3narA1 LEU 675 HD13 -1.42 -0.03 -0.05 -0.04 0.93 -0.61 3narA1 LEU 675 HD23 -0.23 -0.02 -0.03 -0.04 0.89 0.57 3narA1 LYS 676 H -0.40 0.53 -0.17 -0.55 8.42 7.83 3narA1 LYS 676 HA 0.06 0.02 0.44 -0.75 4.32 4.09 3narA1 LYS 676 HB2 -0.55 0.11 0.08 -0.04 1.87 1.47 3narA1 LYS 676 HB3 -0.95 -0.02 -0.04 -0.04 1.79 0.73 3narA1 LYS 676 HG2 -1.00 -0.05 -0.02 -0.04 1.46 0.35 3narA1 LYS 676 HG3 -0.49 0.16 -0.02 -0.04 1.46 1.08 3narA1 LYS 676 HD2 -0.68 0.02 -0.06 -0.04 1.69 0.93 3narA1 LYS 676 HD3 -2.01 -0.03 -0.06 -0.04 1.68 -0.46 3narA1 LYS 676 HE2 -0.41 -0.01 -0.10 -0.04 2.99 2.44 3narA1 LYS 676 HE3 -0.63 -0.02 -0.05 -0.04 2.99 2.25 3narA1 SER 677 H -0.29 0.42 -0.21 -0.55 8.46 7.83 3narA1 SER 677 HA -0.11 0.03 0.50 -0.75 4.49 4.15 3narA1 SER 677 HB2 -0.18 0.12 0.18 -0.04 3.95 4.02 3narA1 SER 677 HB3 -0.09 -0.05 0.02 -0.04 3.93 3.77 3narA1 ALA 678 H -0.03 0.52 -0.18 -0.55 8.40 8.16 3narA1 ALA 678 HA 0.06 0.01 0.60 -0.75 4.34 4.26 3narA1 ALA 678 HB3 0.17 0.00 0.09 -0.04 1.41 1.64 3narA1 PHE 679 H 0.24 0.55 -0.12 -0.55 8.34 8.46 3narA1 PHE 679 HA 0.09 0.16 0.36 -0.75 4.62 4.48 3narA1 PHE 679 HB2 0.03 0.01 0.12 -0.04 3.15 3.27 3narA1 PHE 679 HB3 0.22 0.09 0.13 -0.04 3.06 3.45 3narA1 PHE 679 HD2 -0.68 0.03 -0.12 -0.04 7.28 6.47 3narA1 PHE 679 HE2 -1.72 -0.00 -0.04 -0.04 7.38 5.58 3narA1 PHE 679 HZ -1.95 -0.01 -0.07 -0.04 7.32 5.25 3narA1 VAL 680 H 0.16 0.33 -0.36 -0.55 8.24 7.83 3narA1 VAL 680 HA 0.15 0.01 0.27 -0.75 4.13 3.81 3narA1 VAL 680 HB 0.04 -0.04 0.00 -0.04 2.12 2.08 3narA1 VAL 680 HG13 0.11 0.03 0.01 -0.04 0.97 1.08 3narA1 VAL 680 HG23 -0.04 0.00 0.02 -0.04 0.95 0.89 3narA1 ARG 681 H 0.02 0.27 -0.35 -0.55 8.46 7.85 3narA1 ARG 681 HA 0.05 0.06 0.62 -0.75 4.34 4.31 3narA1 ARG 681 HB2 0.02 0.09 0.14 -0.04 1.90 2.11 3narA1 ARG 681 HB3 0.02 -0.09 0.00 -0.04 1.80 1.69 3narA1 ARG 681 HG2 0.05 -0.03 -0.00 -0.04 1.67 1.64 3narA1 ARG 681 HG3 0.03 0.26 0.10 -0.04 1.67 2.02 3narA1 ARG 681 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 3narA1 ARG 681 HD3 0.03 -0.04 0.01 -0.04 3.22 3.17 3narA1 THR 682 H -0.03 0.58 0.00 -0.55 8.28 8.28 3narA1 THR 682 HA -0.04 0.09 0.52 -0.75 4.39 4.21 3narA1 THR 682 HB 0.01 0.08 -0.05 -0.04 4.32 4.32 3narA1 THR 682 HG23 -0.04 -0.02 -0.08 -0.04 1.22 1.04 3narA1 GLN 683 H -0.18 0.11 0.08 -0.55 8.47 7.93 3narA1 GLN 683 HA -0.67 0.21 0.83 -0.75 4.36 3.97 3narA1 GLN 683 HB2 -1.40 -0.03 0.08 -0.04 2.15 0.76 3narA1 GLN 683 HB3 -2.05 0.05 0.08 -0.04 2.02 0.06 3narA1 GLN 683 HG2 -0.18 -0.06 0.05 -0.04 2.40 2.17 3narA1 GLN 683 HG3 -0.52 -0.01 -0.00 -0.04 2.39 1.82 3narA1 GLN 683 HE21 0.02 0.10 -0.07 -0.04 6.97 6.98 3narA1 GLN 683 HE22 0.20 -0.06 -0.01 -0.04 7.69 7.79 3narA1 TRP 684 H 0.16 0.02 -0.16 -0.55 7.97 7.44 3narA1 TRP 684 HA 0.02 0.22 0.74 -0.75 4.62 4.84 3narA1 TRP 684 HB2 -0.00 -0.05 0.12 -0.04 3.23 3.25 3narA1 TRP 684 HB3 0.00 0.01 0.07 -0.04 3.23 3.28 3narA1 TRP 684 HD1 0.10 -0.01 0.00 -0.04 7.22 7.27 3narA1 TRP 684 HE1 0.12 -0.01 -0.03 -0.04 10.20 10.24 3narA1 TRP 684 HE3 0.03 -0.06 -0.04 -0.04 7.59 7.48 3narA1 TRP 684 HZ2 0.17 0.01 -0.03 -0.04 7.44 7.55 3narA1 TRP 684 HZ3 0.20 0.02 -0.02 -0.04 7.13 7.29 3narA1 TRP 684 HH2 0.26 0.02 -0.02 -0.04 7.19 7.40 3narA1 PRO 685 HA -0.23 -0.00 0.33 -0.51 4.44 4.02 3narA1 PRO 685 HB2 -1.66 -0.01 -0.16 -0.04 2.28 0.41 3narA1 PRO 685 HB3 -0.59 -0.02 -0.07 -0.04 2.02 1.30 3narA1 PRO 685 HG2 -1.71 0.00 -0.10 -0.04 2.03 0.19 3narA1 PRO 685 HG3 -0.58 0.18 -0.13 -0.04 2.03 1.47 3narA1 PRO 685 HD2 -0.43 0.08 -0.02 -0.04 3.68 3.27 3narA1 PRO 685 HD3 -0.23 0.22 -0.60 -0.04 3.65 3.00 3narA1 SER 686 H -0.17 0.06 0.16 -0.55 8.46 7.96 3narA1 SER 686 HA -0.06 0.24 0.51 -0.75 4.49 4.43 3narA1 SER 686 HB2 -0.03 0.07 0.17 -0.04 3.95 4.11 3narA1 SER 686 HB3 -0.05 0.12 0.16 -0.04 3.93 4.12 3narA1 PRO 687 HA 0.15 0.11 0.45 -0.51 4.44 4.64 3narA1 PRO 687 HB2 0.03 -0.01 0.07 -0.04 2.28 2.33 3narA1 PRO 687 HB3 0.06 0.06 0.09 -0.04 2.02 2.18 3narA1 PRO 687 HG2 0.03 0.07 0.10 -0.04 2.03 2.19 3narA1 PRO 687 HG3 0.06 0.09 0.10 -0.04 2.03 2.25 3narA1 PRO 687 HD2 0.00 0.08 0.24 -0.04 3.68 3.96 3narA1 PRO 687 HD3 0.02 0.24 0.20 -0.04 3.65 4.08 3narA1 GLU 688 H -0.01 0.14 -0.19 -0.55 8.60 7.99 3narA1 GLU 688 HA 0.02 0.11 0.51 -0.75 4.29 4.17 3narA1 GLU 688 HB2 0.00 0.04 0.07 -0.04 2.09 2.16 3narA1 GLU 688 HB3 -0.01 0.00 0.03 -0.04 1.99 1.96 3narA1 GLU 688 HG2 -0.01 -0.01 -0.13 -0.04 2.34 2.15 3narA1 GLU 688 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 3narA1 GLU 689 H -0.08 0.10 -0.23 -0.55 8.60 7.85 3narA1 GLU 689 HA -0.05 0.07 0.45 -0.75 4.29 4.01 3narA1 GLU 689 HB2 -0.23 0.01 0.12 -0.04 2.09 1.95 3narA1 GLU 689 HB3 -0.18 0.08 -0.00 -0.04 1.99 1.85 3narA1 GLU 689 HG2 -0.06 0.08 0.03 -0.04 2.34 2.35 3narA1 GLU 689 HG3 -0.06 -0.07 0.03 -0.04 2.34 2.20 3narA1 TYR 690 H -0.08 0.48 -0.30 -0.55 8.29 7.84 3narA1 TYR 690 HA -0.09 0.06 0.47 -0.75 4.56 4.25 3narA1 TYR 690 HB2 -0.04 0.16 0.07 -0.04 3.06 3.21 3narA1 TYR 690 HB3 -0.04 -0.07 -0.07 -0.04 2.98 2.76 3narA1 TYR 690 HD2 -0.11 -0.05 -0.10 -0.04 7.15 6.85 3narA1 TYR 690 HE2 -0.46 0.04 -0.12 -0.04 6.85 6.27 3narA1 ASP 691 H 0.08 0.34 -0.19 -0.55 8.40 8.08 3narA1 ASP 691 HA 0.04 -0.01 0.46 -0.75 4.63 4.37 3narA1 ASP 691 HB2 0.02 0.17 0.20 -0.04 2.71 3.07 3narA1 ASP 691 HB3 0.02 -0.02 0.03 -0.04 2.70 2.70 3narA1 LYS 692 H 0.01 0.47 -0.15 -0.55 8.42 8.20 3narA1 LYS 692 HA 0.01 0.03 0.38 -0.75 4.32 3.98 3narA1 LYS 692 HB2 -0.00 0.01 0.09 -0.04 1.87 1.93 3narA1 LYS 692 HB3 -0.01 0.10 0.13 -0.04 1.79 1.96 3narA1 LYS 692 HG2 -0.00 0.01 -0.21 -0.04 1.46 1.21 3narA1 LYS 692 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.41 3narA1 LYS 692 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 3narA1 LYS 692 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 3narA1 LYS 692 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.91 3narA1 LYS 692 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 3narA1 LEU 693 H 0.02 0.51 -0.17 -0.55 8.37 8.19 3narA1 LEU 693 HA 0.01 0.03 0.40 -0.75 4.35 4.03 3narA1 LEU 693 HB2 0.09 0.07 0.15 -0.04 1.64 1.91 3narA1 LEU 693 HB3 0.06 -0.06 -0.03 -0.04 1.64 1.56 3narA1 LEU 693 HG 0.01 0.11 0.06 -0.04 1.64 1.77 3narA1 LEU 693 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.90 3narA1 LEU 693 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 3narA1 ALA 694 H 0.04 0.57 -0.18 -0.55 8.40 8.28 3narA1 ALA 694 HA 0.00 -0.01 0.44 -0.75 4.34 4.02 3narA1 ALA 694 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 3narA1 LYS 695 H 0.01 0.57 -0.08 -0.55 8.42 8.36 3narA1 LYS 695 HA -0.00 -0.00 0.36 -0.75 4.32 3.92 3narA1 LYS 695 HB2 0.00 0.03 0.13 -0.04 1.87 2.00 3narA1 LYS 695 HB3 0.00 0.11 0.16 -0.04 1.79 2.02 3narA1 LYS 695 HG2 -0.00 0.02 -0.08 -0.04 1.46 1.35 3narA1 LYS 695 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.41 3narA1 LYS 695 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 3narA1 LYS 695 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 3narA1 LYS 695 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3narA1 LYS 695 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3narA1 GLU 696 H -0.00 0.53 -0.14 -0.55 8.60 8.44 3narA1 GLU 696 HA -0.01 0.09 0.54 -0.75 4.29 4.16 3narA1 GLU 696 HB2 -0.01 0.07 0.08 -0.04 2.09 2.20 3narA1 GLU 696 HB3 -0.01 -0.04 -0.00 -0.04 1.99 1.90 3narA1 GLU 696 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 3narA1 GLU 696 HG3 -0.00 -0.00 -0.02 -0.04 2.34 2.28 3narA1 SER 697 H -0.02 0.44 -0.13 -0.55 8.46 8.20 3narA1 SER 697 HA -0.04 0.11 0.79 -0.75 4.49 4.59 3narA1 SER 697 HB2 -0.08 -0.12 0.11 -0.04 3.95 3.82 3narA1 SER 697 HB3 -0.06 0.04 0.11 -0.04 3.93 3.99 3narA1 GLY 698 H -0.02 0.60 -0.02 -0.55 8.43 8.45 3narA1 GLY 698 HA2 -0.02 0.05 0.32 -0.51 4.01 3.85 3narA1 GLY 698 HA3 -0.02 0.08 0.68 -0.51 4.01 4.24 3narA1 LEU 699 H -0.03 0.04 -0.22 -0.55 8.37 7.61 3narA1 LEU 699 HA -0.02 0.10 0.56 -0.75 4.35 4.24 3narA1 LEU 699 HB2 -0.04 -0.00 -0.04 -0.04 1.64 1.52 3narA1 LEU 699 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 3narA1 LEU 699 HG -0.07 0.07 -0.11 -0.04 1.64 1.49 3narA1 LEU 699 HD13 -0.13 -0.01 -0.08 -0.04 0.93 0.66 3narA1 LEU 699 HD23 -0.05 -0.00 -0.05 -0.04 0.89 0.75 3narA1 ALA 700 H -0.01 0.12 0.15 -0.55 8.40 8.11 3narA1 ALA 700 HA -0.01 0.17 0.60 -0.75 4.34 4.35 3narA1 ALA 700 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 3narA1 ARG 701 H -0.01 0.23 0.18 -0.55 8.46 8.30 3narA1 ARG 701 HA -0.02 0.13 0.33 -0.75 4.34 4.02 3narA1 ARG 701 HB2 -0.01 0.09 0.13 -0.04 1.90 2.07 3narA1 ARG 701 HB3 -0.02 -0.01 0.10 -0.04 1.80 1.82 3narA1 ARG 701 HG2 -0.10 -0.02 -0.17 -0.04 1.67 1.33 3narA1 ARG 701 HG3 -0.02 0.03 -0.08 -0.04 1.67 1.55 3narA1 ARG 701 HD2 0.02 0.03 -0.03 -0.04 3.22 3.19 3narA1 ARG 701 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 3narA1 THR 702 H -0.02 0.12 -0.13 -0.55 8.28 7.69 3narA1 THR 702 HA -0.06 0.10 0.37 -0.75 4.39 4.04 3narA1 THR 702 HB -0.01 0.06 0.02 -0.04 4.32 4.35 3narA1 THR 702 HG23 -0.02 0.02 0.03 -0.04 1.22 1.20 3narA1 ASP 703 H -0.00 0.20 -0.42 -0.55 8.40 7.62 3narA1 ASP 703 HA 0.05 0.12 0.65 -0.75 4.63 4.69 3narA1 ASP 703 HB2 0.01 0.14 0.08 -0.04 2.71 2.90 3narA1 ASP 703 HB3 0.04 0.01 -0.00 -0.04 2.70 2.71 3narA1 ILE 704 H 0.01 0.36 -0.08 -0.55 8.25 7.99 3narA1 ILE 704 HA 0.18 0.05 0.42 -0.75 4.18 4.07 3narA1 ILE 704 HB -0.02 0.08 0.14 -0.04 1.89 2.05 3narA1 ILE 704 HG12 0.01 0.13 -0.12 -0.04 1.49 1.47 3narA1 ILE 704 HG13 0.04 0.02 -0.16 -0.04 1.21 1.06 3narA1 ILE 704 HG23 0.30 0.00 -0.11 -0.04 0.93 1.08 3narA1 ILE 704 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.70 3narA1 VAL 705 H -0.17 0.63 -0.03 -0.55 8.24 8.11 3narA1 VAL 705 HA -0.41 0.07 0.39 -0.75 4.13 3.43 3narA1 VAL 705 HB -0.17 0.02 0.09 -0.04 2.12 2.02 3narA1 VAL 705 HG13 -0.09 0.00 -0.12 -0.04 0.97 0.72 3narA1 VAL 705 HG23 -0.86 0.03 -0.00 -0.04 0.95 0.07 3narA1 SER 706 H 0.04 0.36 -0.33 -0.55 8.46 7.99 3narA1 SER 706 HA 0.06 0.04 0.50 -0.75 4.49 4.34 3narA1 SER 706 HB2 0.08 0.05 0.21 -0.04 3.95 4.25 3narA1 SER 706 HB3 0.06 -0.05 0.02 -0.04 3.93 3.92 3narA1 TRP 707 H 0.34 0.59 -0.18 -0.55 7.97 8.17 3narA1 TRP 707 HA 0.01 -0.01 0.50 -0.75 4.62 4.37 3narA1 TRP 707 HB2 0.02 0.02 0.12 -0.04 3.23 3.35 3narA1 TRP 707 HB3 0.10 0.12 0.16 -0.04 3.23 3.58 3narA1 TRP 707 HD1 -0.04 -0.01 0.01 -0.04 7.22 7.14 3narA1 TRP 707 HE1 -0.10 -0.01 -0.02 -0.04 10.20 10.02 3narA1 TRP 707 HE3 -0.37 0.10 -0.27 -0.04 7.59 7.02 3narA1 TRP 707 HZ2 -0.23 -0.01 -0.08 -0.04 7.44 7.08 3narA1 TRP 707 HZ3 -1.19 0.10 -0.06 -0.04 7.13 5.93 3narA1 TRP 707 HH2 -0.26 0.04 -0.28 -0.04 7.19 6.64 3narA1 PHE 708 H 0.64 0.52 -0.15 -0.55 8.34 8.80 3narA1 PHE 708 HA -0.03 0.03 0.58 -0.75 4.62 4.44 3narA1 PHE 708 HB2 0.29 0.09 0.15 -0.04 3.15 3.64 3narA1 PHE 708 HB3 0.15 0.06 0.02 -0.04 3.06 3.25 3narA1 PHE 708 HD2 0.30 0.22 0.04 -0.04 7.28 7.80 3narA1 PHE 708 HE2 0.11 0.12 -0.02 -0.04 7.38 7.56 3narA1 PHE 708 HZ 0.16 -0.04 -0.14 -0.04 7.32 7.27 3narA1 GLY 709 H 0.15 0.33 -0.28 -0.55 8.43 8.09 3narA1 GLY 709 HA2 0.10 0.06 0.52 -0.51 4.01 4.19 3narA1 GLY 709 HA3 0.08 0.06 0.32 -0.51 4.01 3.96 3narA1 ASP 710 H -0.06 0.62 0.03 -0.55 8.40 8.44 3narA1 ASP 710 HA -0.04 0.01 0.46 -0.75 4.63 4.31 3narA1 ASP 710 HB2 -0.30 0.10 0.19 -0.04 2.71 2.66 3narA1 ASP 710 HB3 -0.16 -0.05 0.02 -0.04 2.70 2.47 3narA1 THR 711 H -0.55 0.56 -0.23 -0.55 8.28 7.51 3narA1 THR 711 HA -0.53 -0.02 0.39 -0.75 4.39 3.48 3narA1 THR 711 HB -0.98 0.09 0.19 -0.04 4.32 3.58 3narA1 THR 711 HG23 -1.50 -0.02 -0.08 -0.04 1.22 -0.42 3narA1 ARG 712 H -0.14 0.65 -0.05 -0.55 8.46 8.37 3narA1 ARG 712 HA 0.26 -0.02 0.48 -0.75 4.34 4.31 3narA1 ARG 712 HB2 0.07 0.11 0.21 -0.04 1.90 2.25 3narA1 ARG 712 HB3 0.17 -0.07 0.03 -0.04 1.80 1.89 3narA1 ARG 712 HG2 -0.14 -0.10 0.10 -0.04 1.67 1.48 3narA1 ARG 712 HG3 -0.07 0.23 0.20 -0.04 1.67 2.00 3narA1 ARG 712 HD2 -0.42 -0.10 0.00 -0.04 3.22 2.66 3narA1 ARG 712 HD3 -1.41 0.20 0.02 -0.04 3.22 1.99 3narA1 TYR 713 H 0.12 0.57 -0.28 -0.55 8.29 8.15 3narA1 TYR 713 HA 0.04 0.02 0.47 -0.75 4.56 4.33 3narA1 TYR 713 HB2 0.01 0.02 0.10 -0.04 3.06 3.15 3narA1 TYR 713 HB3 -0.04 0.11 0.17 -0.04 2.98 3.17 3narA1 TYR 713 HD2 -0.00 0.01 -0.09 -0.04 7.15 7.03 3narA1 TYR 713 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 3narA1 ALA 714 H 0.03 0.60 -0.04 -0.55 8.40 8.44 3narA1 ALA 714 HA -0.09 0.03 0.45 -0.75 4.34 3.98 3narA1 ALA 714 HB3 -0.08 0.02 -0.02 -0.04 1.41 1.30 3narA1 TRP 715 H 0.06 0.69 -0.19 -0.55 7.97 7.99 3narA1 TRP 715 HA -0.18 -0.13 0.31 -0.75 4.62 3.87 3narA1 TRP 715 HB2 -0.31 0.09 0.08 -0.04 3.23 3.06 3narA1 TRP 715 HB3 -0.11 0.18 0.19 -0.04 3.23 3.45 3narA1 TRP 715 HD1 -0.04 -0.09 0.08 -0.04 7.22 7.12 3narA1 TRP 715 HE1 0.51 -0.02 -0.03 -0.04 10.20 10.61 3narA1 TRP 715 HE3 -0.11 0.03 0.03 -0.04 7.59 7.50 3narA1 TRP 715 HZ2 0.23 0.00 -0.03 -0.04 7.44 7.60 3narA1 TRP 715 HZ3 -0.33 -0.02 -0.02 -0.04 7.13 6.73 3narA1 TRP 715 HH2 0.07 -0.01 -0.02 -0.04 7.19 7.19 3narA1 LYS 716 H -0.03 0.51 -0.20 -0.55 8.42 8.14 3narA1 LYS 716 HA -0.32 0.08 0.62 -0.75 4.32 3.95 3narA1 LYS 716 HB2 -0.17 -0.05 0.16 -0.04 1.87 1.77 3narA1 LYS 716 HB3 -0.16 -0.01 0.10 -0.04 1.79 1.68 3narA1 LYS 716 HG2 -0.17 0.22 0.13 -0.04 1.46 1.60 3narA1 LYS 716 HG3 -0.20 -0.03 -0.14 -0.04 1.46 1.05 3narA1 LYS 716 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 3narA1 LYS 716 HD3 0.05 0.01 -0.02 -0.04 1.68 1.68 3narA1 LYS 716 HE2 0.01 0.01 0.02 -0.04 2.99 3.00 3narA1 LYS 716 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.89 3narA1 ASN 717 H -0.14 0.37 -0.45 -0.55 8.53 7.77 3narA1 ASN 717 HA -0.13 0.19 0.91 -0.75 4.76 4.97 3narA1 ASN 717 HB2 -0.28 0.06 0.14 -0.04 2.88 2.76 3narA1 ASN 717 HB3 -0.15 -0.06 0.19 -0.04 2.79 2.73 3narA1 ASN 717 HD21 -0.88 -0.11 -0.02 -0.04 7.03 5.97 3narA1 ASN 717 HD22 -1.11 0.54 0.07 -0.04 7.74 7.20 3narA1 GLY 718 H 0.02 0.27 -0.18 -0.55 8.43 7.99 3narA1 GLY 718 HA2 0.14 0.00 0.29 -0.51 4.01 3.93 3narA1 GLY 718 HA3 0.00 0.09 0.40 -0.51 4.01 4.00 3narA1 ASN 719 H 0.02 0.54 -0.21 -0.55 8.53 8.34 3narA1 ASN 719 HA 0.02 0.19 0.80 -0.75 4.76 5.01 3narA1 ASN 719 HB2 -0.02 -0.04 0.07 -0.04 2.88 2.85 3narA1 ASN 719 HB3 0.00 -0.05 0.17 -0.04 2.79 2.88 3narA1 ASN 719 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.01 3narA1 ASN 719 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.64 3narA1 LEU 720 H -0.12 0.20 -0.44 -0.55 8.37 7.47 3narA1 LEU 720 HA -0.37 0.19 0.82 -0.75 4.35 4.24 3narA1 LEU 720 HB2 -0.28 0.03 -0.29 -0.04 1.64 1.06 3narA1 LEU 720 HB3 -0.51 0.04 0.12 -0.04 1.64 1.25 3narA1 LEU 720 HG -1.58 -0.21 0.01 -0.04 1.64 -0.18 3narA1 LEU 720 HD13 -0.42 0.04 0.02 -0.04 0.93 0.53 3narA1 LEU 720 HD23 -1.25 0.04 -0.01 -0.04 0.89 -0.37 3narA1 LYS 721 H -0.15 0.29 -0.23 -0.55 8.42 7.78 3narA1 LYS 721 HA -0.27 0.09 0.28 -0.75 4.32 3.67 3narA1 LYS 721 HB2 0.12 0.00 0.03 -0.04 1.87 1.98 3narA1 LYS 721 HB3 0.04 0.03 0.01 -0.04 1.79 1.83 3narA1 LYS 721 HG2 0.03 0.01 -0.02 -0.04 1.46 1.44 3narA1 LYS 721 HG3 0.09 0.04 0.01 -0.04 1.46 1.56 3narA1 LYS 721 HD2 0.02 -0.02 0.01 -0.04 1.69 1.65 3narA1 LYS 721 HD3 0.14 -0.08 -0.11 -0.04 1.68 1.59 3narA1 LYS 721 HE2 0.06 0.02 0.09 -0.04 2.99 3.13 3narA1 LYS 721 HE3 0.06 -0.05 0.03 -0.04 2.99 2.98 3narA1 TRP 722 H 0.03 0.12 -0.19 -0.55 7.97 7.39 3narA1 TRP 722 HA 0.15 0.08 0.27 -0.75 4.62 4.37 3narA1 TRP 722 HB2 0.05 0.06 0.03 -0.04 3.23 3.32 3narA1 TRP 722 HB3 0.03 0.00 0.06 -0.04 3.23 3.28 3narA1 TRP 722 HD1 -0.07 0.01 -0.00 -0.04 7.22 7.11 3narA1 TRP 722 HE1 -0.24 0.03 -0.02 -0.04 10.20 9.93 3narA1 TRP 722 HE3 0.03 -0.01 -0.46 -0.04 7.59 7.11 3narA1 TRP 722 HZ2 -0.55 0.01 -0.04 -0.04 7.44 6.81 3narA1 TRP 722 HZ3 -0.00 0.07 -0.09 -0.04 7.13 7.07 3narA1 TRP 722 HH2 -0.13 0.09 0.02 -0.04 7.19 7.13 3narA1 TYR 723 H -1.04 0.19 -0.41 -0.55 8.29 6.47 3narA1 TYR 723 HA -0.24 0.12 0.58 -0.75 4.56 4.26 3narA1 TYR 723 HB2 -1.90 -0.04 0.03 -0.04 3.06 1.11 3narA1 TYR 723 HB3 -0.88 0.11 0.11 -0.04 2.98 2.28 3narA1 TYR 723 HD2 0.04 -0.01 -0.06 -0.04 7.15 7.08 3narA1 TYR 723 HE2 0.25 0.02 -0.04 -0.04 6.85 7.03 3narA1 TYR 724 H -0.58 0.33 0.03 -0.55 8.29 7.52 3narA1 TYR 724 HA -0.07 0.05 0.35 -0.75 4.56 4.14 3narA1 TYR 724 HB2 -0.29 0.03 0.08 -0.04 3.06 2.84 3narA1 TYR 724 HB3 -0.12 0.01 0.04 -0.04 2.98 2.87 3narA1 TYR 724 HD2 0.01 -0.02 -0.03 -0.04 7.15 7.08 3narA1 TYR 724 HE2 0.09 0.07 -0.10 -0.04 6.85 6.87 3narA1 TYR 725 H 0.05 0.61 -0.12 -0.55 8.29 8.28 3narA1 TYR 725 HA 0.08 0.04 0.39 -0.75 4.56 4.31 3narA1 TYR 725 HB2 0.13 0.08 0.02 -0.04 3.06 3.25 3narA1 TYR 725 HB3 0.10 0.00 -0.08 -0.04 2.98 2.96 3narA1 TYR 725 HD2 0.09 -0.01 -0.09 -0.04 7.15 7.09 3narA1 TYR 725 HE2 0.07 -0.01 -0.04 -0.04 6.85 6.83 3narA1 TYR 726 H 0.28 0.32 -0.33 -0.55 8.29 8.01 3narA1 TYR 726 HA 0.10 0.02 0.54 -0.75 4.56 4.46 3narA1 TYR 726 HB2 0.22 0.02 0.16 -0.04 3.06 3.42 3narA1 TYR 726 HB3 0.01 0.16 0.24 -0.04 2.98 3.35 3narA1 TYR 726 HD2 -0.03 0.02 -0.08 -0.04 7.15 7.02 3narA1 TYR 726 HE2 0.06 0.01 -0.03 -0.04 6.85 6.85 3narA1 GLN 727 H -0.01 0.51 -0.14 -0.55 8.47 8.29 3narA1 GLN 727 HA -0.16 -0.01 0.59 -0.75 4.36 4.03 3narA1 GLN 727 HB2 -0.03 0.13 0.18 -0.04 2.15 2.39 3narA1 GLN 727 HB3 -0.02 -0.03 0.04 -0.04 2.02 1.96 3narA1 GLN 727 HG2 -0.09 -0.02 0.03 -0.04 2.40 2.28 3narA1 GLN 727 HG3 -0.47 0.08 0.01 -0.04 2.39 1.97 3narA1 GLN 727 HE21 0.42 -0.02 -0.02 -0.04 6.97 7.30 3narA1 GLN 727 HE22 0.15 0.01 -0.00 -0.04 7.69 7.80 3narA1 SER 728 H 0.04 0.50 -0.06 -0.55 8.46 8.40 3narA1 SER 728 HA 0.01 0.09 0.51 -0.75 4.49 4.35 3narA1 SER 728 HB2 0.14 0.03 0.09 -0.04 3.95 4.17 3narA1 SER 728 HB3 0.07 -0.03 0.10 -0.04 3.93 4.03 3narA1 ALA 729 H -0.06 0.13 -0.63 -0.55 8.40 7.29 3narA1 ALA 729 HA -0.02 0.15 0.80 -0.75 4.34 4.51 3narA1 ALA 729 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.38 3narA1 ASN 730 H -0.24 0.27 0.01 -0.55 8.53 8.03 3narA1 ASN 730 HA -0.17 0.05 0.49 -0.75 4.76 4.37 3narA1 ASN 730 HB2 -0.90 0.12 0.17 -0.04 2.88 2.23 3narA1 ASN 730 HB3 -0.33 -0.09 0.24 -0.04 2.79 2.57 3narA1 ASN 730 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.92 3narA1 ASN 730 HD22 -0.15 0.01 0.04 -0.04 7.74 7.59 3narA1 SER 731 H -0.09 0.30 0.09 -0.55 8.46 8.21 3narA1 SER 731 HA -0.02 0.13 0.31 -0.75 4.49 4.15 3narA1 SER 731 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 3narA1 SER 731 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91