============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 23 1.000 -14.371 28.865 20.392 -99.200 -91.000 PHE 32 1.000 -17.204 21.422 21.765 -99.200 -91.000 TRP 33 1.040 -15.731 22.721 13.288 -99.200 -91.000 TRP6 33 1.020 -15.299 20.603 12.292 -99.200 -91.000 HIS 34 0.900 -21.086 19.537 17.103 -99.200 -91.000 TRP 37 1.040 -24.908 21.255 17.806 -99.200 -91.000 TRP6 37 1.020 -26.881 21.817 19.029 -99.200 -91.000 HIS 42 0.900 -22.824 20.627 5.928 -99.200 -91.000 HIS 46 0.900 -19.978 16.464 9.290 -99.200 -91.000 HIS 47 0.900 -14.290 20.989 4.175 -99.200 -91.000 TYR 56 0.840 5.468 26.459 7.826 -99.200 -91.000 TYR 63 0.840 -9.847 14.362 15.824 -99.200 -91.000 TYR 77 0.840 -7.074 9.468 9.068 -99.200 -91.000 PHE 88 1.000 -6.958 21.023 -0.590 -99.200 -91.000 PHE 104 1.000 0.029 13.003 18.737 -99.200 -91.000 PHE 107 1.000 0.792 13.516 6.520 -99.200 -91.000 TYR 114 0.840 -4.433 27.044 1.222 -99.200 -91.000 PHE 131 1.000 -24.404 15.122 15.884 -99.200 -91.000 HIS 140 0.900 2.432 19.154 15.423 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j1aA1 ASN 625 HA -0.04 -0.06 0.15 -0.75 4.76 4.06 2j1aA1 ASN 625 HB2 0.01 -0.03 0.05 -0.04 2.88 2.87 2j1aA1 ASN 625 HB3 -0.02 -0.02 0.04 -0.04 2.79 2.75 2j1aA1 ASN 625 HD21 0.22 -0.01 -0.05 -0.04 7.03 7.14 2j1aA1 ASN 625 HD22 0.20 -0.01 -0.06 -0.04 7.74 7.83 2j1aA1 PRO 626 HA -1.96 -0.04 0.52 -0.51 4.44 2.45 2j1aA1 PRO 626 HB2 -0.35 0.09 0.01 -0.04 2.28 1.99 2j1aA1 PRO 626 HB3 -0.52 -0.02 -0.04 -0.04 2.02 1.39 2j1aA1 PRO 626 HG2 -0.19 -0.05 -0.22 -0.04 2.03 1.53 2j1aA1 PRO 626 HG3 -0.30 -0.01 -0.08 -0.04 2.03 1.60 2j1aA1 PRO 626 HD2 -0.18 0.21 0.23 -0.04 3.68 3.89 2j1aA1 PRO 626 HD3 -0.15 0.00 0.14 -0.04 3.65 3.59 2j1aA1 ARG 627 H -0.31 0.06 0.24 -0.55 8.46 7.90 2j1aA1 ARG 627 HA -0.11 0.18 0.90 -0.75 4.34 4.55 2j1aA1 ARG 627 HB2 -0.05 0.10 -0.01 -0.04 1.90 1.91 2j1aA1 ARG 627 HB3 0.01 -0.09 0.15 -0.04 1.80 1.83 2j1aA1 ARG 627 HG2 -0.01 -0.03 -0.43 -0.04 1.67 1.16 2j1aA1 ARG 627 HG3 -0.02 0.05 -0.02 -0.04 1.67 1.64 2j1aA1 ARG 627 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 2j1aA1 ARG 627 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 2j1aA1 THR 628 H -0.06 0.20 0.13 -0.55 8.28 7.99 2j1aA1 THR 628 HA -0.04 0.12 0.61 -0.75 4.39 4.32 2j1aA1 THR 628 HB -0.02 0.03 0.15 -0.04 4.32 4.44 2j1aA1 THR 628 HG23 -0.01 -0.03 -0.14 -0.04 1.22 1.00 2j1aA1 VAL 629 H -0.02 0.64 0.43 -0.55 8.24 8.74 2j1aA1 VAL 629 HA -0.00 0.20 1.00 -0.75 4.13 4.58 2j1aA1 VAL 629 HB 0.00 -0.04 0.06 -0.04 2.12 2.10 2j1aA1 VAL 629 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 2j1aA1 VAL 629 HG23 -0.02 0.01 -0.20 -0.04 0.95 0.70 2j1aA1 LYS 630 H -0.01 0.42 0.28 -0.55 8.42 8.56 2j1aA1 LYS 630 HA 0.01 0.13 0.62 -0.75 4.32 4.32 2j1aA1 LYS 630 HB2 0.02 0.10 -0.13 -0.04 1.87 1.82 2j1aA1 LYS 630 HB3 0.03 -0.05 0.01 -0.04 1.79 1.74 2j1aA1 LYS 630 HG2 0.04 -0.05 -0.31 -0.04 1.46 1.10 2j1aA1 LYS 630 HG3 0.01 -0.03 0.06 -0.04 1.46 1.47 2j1aA1 LYS 630 HD2 0.03 0.03 -0.02 -0.04 1.69 1.68 2j1aA1 LYS 630 HD3 0.05 -0.02 -0.07 -0.04 1.68 1.59 2j1aA1 LYS 630 HE2 0.02 0.02 -0.09 -0.04 2.99 2.89 2j1aA1 LYS 630 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2j1aA1 ILE 631 H -0.00 0.21 0.13 -0.55 8.25 8.04 2j1aA1 ILE 631 HA -0.01 0.36 1.04 -0.75 4.18 4.82 2j1aA1 ILE 631 HB -0.03 0.02 -0.15 -0.04 1.89 1.69 2j1aA1 ILE 631 HG12 -0.21 -0.06 -0.21 -0.04 1.49 0.97 2j1aA1 ILE 631 HG13 -0.11 0.07 -0.10 -0.04 1.21 1.04 2j1aA1 ILE 631 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.64 2j1aA1 ILE 631 HD13 -0.08 0.02 -0.15 -0.04 0.88 0.62 2j1aA1 THR 632 H -0.04 0.62 0.35 -0.55 8.28 8.66 2j1aA1 THR 632 HA -0.08 0.13 0.85 -0.75 4.39 4.54 2j1aA1 THR 632 HB -0.00 0.04 0.09 -0.04 4.32 4.41 2j1aA1 THR 632 HG23 0.03 0.00 -0.22 -0.04 1.22 0.98 2j1aA1 ALA 633 H -0.13 0.27 0.19 -0.55 8.40 8.18 2j1aA1 ALA 633 HA -0.53 0.24 0.98 -0.75 4.34 4.27 2j1aA1 ALA 633 HB3 -0.40 -0.01 0.06 -0.04 1.41 1.02 2j1aA1 SER 634 H -0.61 0.44 0.34 -0.55 8.46 8.09 2j1aA1 SER 634 HA -0.17 0.07 0.51 -0.75 4.49 4.16 2j1aA1 SER 634 HB2 -0.09 0.11 0.07 -0.04 3.95 4.00 2j1aA1 SER 634 HB3 -0.00 0.05 0.22 -0.04 3.93 4.16 2j1aA1 SER 635 H 0.13 0.23 -0.01 -0.55 8.46 8.27 2j1aA1 SER 635 HA -0.03 0.15 0.50 -0.75 4.49 4.36 2j1aA1 SER 635 HB2 0.01 0.02 0.24 -0.04 3.95 4.18 2j1aA1 SER 635 HB3 -0.46 0.19 -0.12 -0.04 3.93 3.50 2j1aA1 GLU 636 H 0.07 0.34 0.27 -0.55 8.60 8.74 2j1aA1 GLU 636 HA 0.30 0.42 0.68 -0.75 4.29 4.93 2j1aA1 GLU 636 HB2 0.27 0.05 0.19 -0.04 2.09 2.55 2j1aA1 GLU 636 HB3 0.29 0.04 -0.14 -0.04 1.99 2.13 2j1aA1 GLU 636 HG2 0.04 0.01 -0.03 -0.04 2.34 2.31 2j1aA1 GLU 636 HG3 0.02 0.02 -0.30 -0.04 2.34 2.03 2j1aA1 GLU 637 H 0.03 0.56 0.17 -0.55 8.60 8.81 2j1aA1 GLU 637 HA -0.20 0.04 0.82 -0.75 4.29 4.19 2j1aA1 GLU 637 HB2 -0.24 0.16 -0.06 -0.04 2.09 1.90 2j1aA1 GLU 637 HB3 -0.07 0.08 0.11 -0.04 1.99 2.07 2j1aA1 GLU 637 HG2 -0.72 0.09 -0.04 -0.04 2.34 1.63 2j1aA1 GLU 637 HG3 -0.35 0.08 -0.18 -0.04 2.34 1.84 2j1aA1 THR 638 H -0.18 0.06 0.25 -0.55 8.28 7.86 2j1aA1 THR 638 HA -0.13 0.23 0.99 -0.75 4.39 4.73 2j1aA1 THR 638 HB -0.10 0.04 0.17 -0.04 4.32 4.39 2j1aA1 THR 638 HG23 -0.11 -0.01 -0.25 -0.04 1.22 0.81 2j1aA1 SER 639 H -0.26 -0.15 0.20 -0.55 8.46 7.71 2j1aA1 SER 639 HA -0.12 0.00 0.88 -0.75 4.49 4.50 2j1aA1 SER 639 HB2 -0.14 0.00 0.03 -0.04 3.95 3.80 2j1aA1 SER 639 HB3 -0.25 0.00 0.17 -0.04 3.93 3.81 2j1aA1 GLY 640 H -0.54 -0.01 0.15 -0.55 8.43 7.49 2j1aA1 GLY 640 HA2 -0.14 0.14 0.47 -0.51 4.01 3.98 2j1aA1 GLY 640 HA3 -0.72 -0.01 0.31 -0.51 4.01 3.07 2j1aA1 GLU 641 H -0.16 0.13 -0.26 -0.55 8.60 7.77 2j1aA1 GLU 641 HA 0.04 0.16 0.24 -0.75 4.29 3.98 2j1aA1 GLU 641 HB2 0.10 0.02 0.02 -0.04 2.09 2.19 2j1aA1 GLU 641 HB3 0.25 0.14 -0.09 -0.04 1.99 2.26 2j1aA1 GLU 641 HG2 0.31 -0.19 -0.27 -0.04 2.34 2.15 2j1aA1 GLU 641 HG3 0.11 0.07 -0.47 -0.04 2.34 2.01 2j1aA1 ASN 642 H 0.00 0.20 0.02 -0.55 8.53 8.20 2j1aA1 ASN 642 HA -0.13 0.11 0.82 -0.75 4.76 4.82 2j1aA1 ASN 642 HB2 -0.02 0.01 0.07 -0.04 2.88 2.89 2j1aA1 ASN 642 HB3 0.04 0.01 0.23 -0.04 2.79 3.04 2j1aA1 ASN 642 HD21 -0.07 -0.02 0.01 -0.04 7.03 6.92 2j1aA1 ASN 642 HD22 0.20 0.00 0.05 -0.04 7.74 7.95 2j1aA1 ALA 643 H -0.14 0.68 0.22 -0.55 8.40 8.61 2j1aA1 ALA 643 HA -0.17 0.32 0.98 -0.75 4.34 4.72 2j1aA1 ALA 643 HB3 0.02 -0.05 0.02 -0.04 1.41 1.37 2j1aA1 PRO 644 HA 0.04 0.06 0.46 -0.51 4.44 4.48 2j1aA1 PRO 644 HB2 -0.13 -0.12 0.03 -0.04 2.28 2.02 2j1aA1 PRO 644 HB3 -0.18 0.09 0.09 -0.04 2.02 1.97 2j1aA1 PRO 644 HG2 -0.76 -0.11 -0.05 -0.04 2.03 1.06 2j1aA1 PRO 644 HG3 -0.64 0.10 0.00 -0.04 2.03 1.45 2j1aA1 PRO 644 HD2 -1.50 0.26 -0.14 -0.04 3.68 2.25 2j1aA1 PRO 644 HD3 -0.54 0.07 0.00 -0.04 3.65 3.15 2j1aA1 ALA 645 H 0.08 0.17 0.14 -0.55 8.40 8.24 2j1aA1 ALA 645 HA -0.16 0.10 0.35 -0.75 4.34 3.87 2j1aA1 ALA 645 HB3 -0.25 0.04 -0.07 -0.04 1.41 1.09 2j1aA1 SER 646 H -0.00 0.07 -0.29 -0.55 8.46 7.69 2j1aA1 SER 646 HA 0.05 0.07 0.23 -0.75 4.49 4.08 2j1aA1 SER 646 HB2 0.09 0.06 0.00 -0.04 3.95 4.07 2j1aA1 SER 646 HB3 0.03 0.02 0.06 -0.04 3.93 3.99 2j1aA1 PHE 647 H 0.22 0.40 -0.58 -0.55 8.34 7.83 2j1aA1 PHE 647 HA 0.04 0.02 0.42 -0.75 4.62 4.34 2j1aA1 PHE 647 HB2 0.09 0.30 -0.27 -0.04 3.15 3.23 2j1aA1 PHE 647 HB3 0.04 -0.04 -0.43 -0.04 3.06 2.59 2j1aA1 PHE 647 HD2 -0.08 0.01 -0.08 -0.04 7.28 7.09 2j1aA1 PHE 647 HE2 -0.05 0.04 0.03 -0.04 7.38 7.35 2j1aA1 PHE 647 HZ -0.03 -0.03 0.01 -0.04 7.32 7.23 2j1aA1 ALA 648 H 0.21 0.53 -0.34 -0.55 8.40 8.26 2j1aA1 ALA 648 HA 0.19 0.41 0.57 -0.75 4.34 4.76 2j1aA1 ALA 648 HB3 0.16 -0.01 0.01 -0.04 1.41 1.53 2j1aA1 SER 649 H 0.11 0.41 -0.40 -0.55 8.46 8.02 2j1aA1 SER 649 HA 0.03 0.00 0.84 -0.75 4.49 4.61 2j1aA1 SER 649 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 2j1aA1 SER 649 HB3 0.01 0.00 -0.15 -0.04 3.93 3.76 2j1aA1 ASP 650 H 0.05 0.30 -0.10 -0.55 8.40 8.10 2j1aA1 ASP 650 HA 0.02 0.24 0.79 -0.75 4.63 4.92 2j1aA1 ASP 650 HB2 -0.03 -0.01 0.15 -0.04 2.71 2.79 2j1aA1 ASP 650 HB3 0.06 0.08 -0.00 -0.04 2.70 2.80 2j1aA1 GLY 651 H 0.01 0.10 -0.28 -0.55 8.43 7.72 2j1aA1 GLY 651 HA2 0.01 0.02 0.20 -0.51 4.01 3.73 2j1aA1 GLY 651 HA3 -0.00 0.08 0.32 -0.51 4.01 3.91 2j1aA1 ASP 652 H -0.03 0.11 -0.49 -0.55 8.40 7.44 2j1aA1 ASP 652 HA -0.03 0.11 0.78 -0.75 4.63 4.73 2j1aA1 ASP 652 HB2 -0.08 0.14 -0.05 -0.04 2.71 2.68 2j1aA1 ASP 652 HB3 -0.13 0.03 0.10 -0.04 2.70 2.66 2j1aA1 MET 653 H -0.01 0.19 0.12 -0.55 8.47 8.22 2j1aA1 MET 653 HA 0.01 0.18 0.36 -0.75 4.52 4.31 2j1aA1 MET 653 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.14 2j1aA1 MET 653 HB3 -0.01 0.02 0.05 -0.04 2.03 2.05 2j1aA1 MET 653 HG2 -0.01 0.00 -0.04 -0.04 2.63 2.54 2j1aA1 MET 653 HG3 -0.01 -0.00 -0.00 -0.04 2.56 2.50 2j1aA1 MET 653 HE3 -0.05 0.01 -0.01 -0.04 2.10 2.01 2j1aA1 ASN 654 H -0.02 0.01 -0.39 -0.55 8.53 7.57 2j1aA1 ASN 654 HA 0.05 0.11 0.62 -0.75 4.76 4.79 2j1aA1 ASN 654 HB2 -0.04 -0.01 -0.01 -0.04 2.88 2.79 2j1aA1 ASN 654 HB3 -0.00 0.01 0.10 -0.04 2.79 2.85 2j1aA1 ASN 654 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 2j1aA1 ASN 654 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.69 2j1aA1 THR 655 H -0.04 0.42 -0.25 -0.55 8.28 7.86 2j1aA1 THR 655 HA -0.16 0.12 0.93 -0.75 4.39 4.53 2j1aA1 THR 655 HB -0.96 0.00 0.09 -0.04 4.32 3.41 2j1aA1 THR 655 HG23 -0.50 -0.03 -0.08 -0.04 1.22 0.57 2j1aA1 PHE 656 H -0.34 0.19 0.15 -0.55 8.34 7.80 2j1aA1 PHE 656 HA 0.18 0.42 0.90 -0.75 4.62 5.36 2j1aA1 PHE 656 HB2 0.09 0.02 -0.20 -0.04 3.15 3.02 2j1aA1 PHE 656 HB3 0.06 -0.03 -0.25 -0.04 3.06 2.79 2j1aA1 PHE 656 HD2 0.05 0.10 -0.42 -0.04 7.28 6.97 2j1aA1 PHE 656 HE2 0.14 -0.02 -0.11 -0.04 7.38 7.35 2j1aA1 PHE 656 HZ 0.08 -0.03 -0.09 -0.04 7.32 7.24 2j1aA1 TRP 657 H 0.53 0.57 0.11 -0.55 7.97 8.63 2j1aA1 TRP 657 HA 0.13 0.24 0.45 -0.75 4.62 4.68 2j1aA1 TRP 657 HB2 0.11 -0.01 0.02 -0.04 3.23 3.31 2j1aA1 TRP 657 HB3 0.15 0.01 0.08 -0.04 3.23 3.43 2j1aA1 TRP 657 HD1 0.03 -0.06 -0.20 -0.04 7.22 6.95 2j1aA1 TRP 657 HE1 0.02 0.47 0.21 -0.04 10.20 10.86 2j1aA1 TRP 657 HE3 0.10 -0.01 -0.26 -0.04 7.59 7.38 2j1aA1 TRP 657 HZ2 0.01 -0.08 0.06 -0.04 7.44 7.39 2j1aA1 TRP 657 HZ3 0.03 0.04 -0.29 -0.04 7.13 6.86 2j1aA1 TRP 657 HH2 0.03 -0.07 -0.15 -0.04 7.19 6.96 2j1aA1 HIS 658 H -0.05 0.60 0.26 -0.55 8.41 8.67 2j1aA1 HIS 658 HA -0.59 0.24 0.86 -0.75 4.63 4.39 2j1aA1 HIS 658 HB2 0.31 -0.01 -0.11 -0.04 3.26 3.41 2j1aA1 HIS 658 HB3 0.09 -0.12 0.08 -0.04 3.20 3.21 2j1aA1 HIS 658 HD2 0.04 -0.03 -0.11 -0.04 6.97 6.83 2j1aA1 HIS 658 HE1 -0.32 -0.04 -0.15 -0.04 7.75 7.20 2j1aA1 SER 659 H -0.97 0.66 0.22 -0.55 8.46 7.82 2j1aA1 SER 659 HA 0.06 0.07 0.37 -0.75 4.49 4.22 2j1aA1 SER 659 HB2 0.23 0.19 0.00 -0.04 3.95 4.33 2j1aA1 SER 659 HB3 -0.28 -0.01 0.11 -0.04 3.93 3.71 2j1aA1 LYS 660 H 0.16 0.08 -0.04 -0.55 8.42 8.05 2j1aA1 LYS 660 HA -0.11 -0.09 0.20 -0.75 4.32 3.57 2j1aA1 LYS 660 HB2 0.02 0.08 0.11 -0.04 1.87 2.04 2j1aA1 LYS 660 HB3 0.12 -0.03 0.21 -0.04 1.79 2.05 2j1aA1 LYS 660 HG2 -0.04 0.17 -0.26 -0.04 1.46 1.29 2j1aA1 LYS 660 HG3 -0.17 -0.24 0.04 -0.04 1.46 1.04 2j1aA1 LYS 660 HD2 -0.04 -0.04 0.09 -0.04 1.69 1.66 2j1aA1 LYS 660 HD3 0.03 0.03 0.05 -0.04 1.68 1.75 2j1aA1 LYS 660 HE2 -0.04 -0.07 -0.02 -0.04 2.99 2.83 2j1aA1 LYS 660 HE3 -0.02 0.42 -0.14 -0.04 2.99 3.20 2j1aA1 TRP 661 H -0.46 -0.03 0.21 -0.55 7.97 7.14 2j1aA1 TRP 661 HA 0.15 0.24 0.84 -0.75 4.62 5.09 2j1aA1 TRP 661 HB2 -0.01 -0.01 -0.00 -0.04 3.23 3.17 2j1aA1 TRP 661 HB3 -0.15 0.09 -0.09 -0.04 3.23 3.03 2j1aA1 TRP 661 HD1 -1.65 0.16 -0.04 -0.04 7.22 5.65 2j1aA1 TRP 661 HE1 -0.34 0.02 -0.12 -0.04 10.20 9.72 2j1aA1 TRP 661 HE3 -0.05 0.03 -0.45 -0.04 7.59 7.08 2j1aA1 TRP 661 HZ2 -0.10 0.10 -0.25 -0.04 7.44 7.14 2j1aA1 TRP 661 HZ3 -0.04 0.01 -0.06 -0.04 7.13 7.00 2j1aA1 TRP 661 HH2 -0.06 0.09 -0.02 -0.04 7.19 7.16 2j1aA1 SER 662 H -0.89 -0.12 0.08 -0.55 8.46 6.98 2j1aA1 SER 662 HA -0.22 0.09 0.47 -0.75 4.49 4.08 2j1aA1 SER 662 HB2 -0.34 0.13 0.06 -0.04 3.95 3.75 2j1aA1 SER 662 HB3 -1.03 -0.13 0.14 -0.04 3.93 2.88 2j1aA1 SER 663 H -0.01 0.07 0.12 -0.55 8.46 8.09 2j1aA1 SER 663 HA 0.03 -0.09 0.36 -0.75 4.49 4.04 2j1aA1 SER 663 HB2 0.05 0.01 0.14 -0.04 3.95 4.11 2j1aA1 SER 663 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 2j1aA1 PRO 664 HA 0.03 -0.08 0.40 -0.51 4.44 4.28 2j1aA1 PRO 664 HB2 0.02 0.10 -0.00 -0.04 2.28 2.37 2j1aA1 PRO 664 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 2j1aA1 PRO 664 HG2 0.02 0.03 0.14 -0.04 2.03 2.17 2j1aA1 PRO 664 HG3 0.01 0.00 0.09 -0.04 2.03 2.09 2j1aA1 PRO 664 HD2 -0.02 0.07 0.31 -0.04 3.68 3.99 2j1aA1 PRO 664 HD3 -0.01 0.05 0.14 -0.04 3.65 3.79 2j1aA1 ALA 665 H 0.07 -0.01 0.00 -0.55 8.40 7.91 2j1aA1 ALA 665 HA 0.11 0.07 0.02 -0.75 4.34 3.78 2j1aA1 ALA 665 HB3 0.18 0.06 -0.05 -0.04 1.41 1.56 2j1aA1 HIS 666 H 0.23 0.52 0.21 -0.55 8.41 8.83 2j1aA1 HIS 666 HA 0.07 0.14 0.90 -0.75 4.63 4.98 2j1aA1 HIS 666 HB2 0.08 0.03 0.13 -0.04 3.26 3.46 2j1aA1 HIS 666 HB3 0.16 -0.15 0.19 -0.04 3.20 3.36 2j1aA1 HIS 666 HD2 0.05 -0.00 0.04 -0.04 6.97 7.01 2j1aA1 HIS 666 HE1 0.01 0.13 -0.34 -0.04 7.75 7.50 2j1aA1 GLU 667 H -0.22 0.19 0.06 -0.55 8.60 8.09 2j1aA1 GLU 667 HA 0.18 0.41 0.63 -0.75 4.29 4.75 2j1aA1 GLU 667 HB2 -0.07 -0.02 0.04 -0.04 2.09 2.00 2j1aA1 GLU 667 HB3 -0.04 0.00 0.13 -0.04 1.99 2.04 2j1aA1 GLU 667 HG2 0.02 0.08 -0.10 -0.04 2.34 2.30 2j1aA1 GLU 667 HG3 0.04 -0.04 -0.31 -0.04 2.34 1.99 2j1aA1 GLY 668 H -0.27 0.00 -0.38 -0.55 8.43 7.23 2j1aA1 GLY 668 HA2 -0.53 -0.04 -0.21 -0.51 4.01 2.72 2j1aA1 GLY 668 HA3 -0.47 0.25 0.81 -0.51 4.01 4.10 2j1aA1 PRO 669 HA -0.12 0.13 0.37 -0.51 4.44 4.31 2j1aA1 PRO 669 HB2 0.05 0.05 -0.05 -0.04 2.28 2.29 2j1aA1 PRO 669 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 2j1aA1 PRO 669 HG2 0.10 -0.02 0.06 -0.04 2.03 2.13 2j1aA1 PRO 669 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 2j1aA1 PRO 669 HD2 0.07 0.10 0.25 -0.04 3.68 4.06 2j1aA1 PRO 669 HD3 -0.01 0.09 0.25 -0.04 3.65 3.93 2j1aA1 HIS 670 H -0.01 0.25 0.16 -0.55 8.41 8.26 2j1aA1 HIS 670 HA 0.23 0.08 0.76 -0.75 4.63 4.94 2j1aA1 HIS 670 HB2 0.18 0.00 0.08 -0.04 3.26 3.48 2j1aA1 HIS 670 HB3 0.36 -0.02 0.00 -0.04 3.20 3.50 2j1aA1 HIS 670 HD2 0.08 0.00 -0.18 -0.04 6.97 6.83 2j1aA1 HIS 670 HE1 0.19 0.41 -0.12 -0.04 7.75 8.18 2j1aA1 HIS 671 H 0.09 0.12 0.33 -0.55 8.41 8.41 2j1aA1 HIS 671 HA 0.09 0.27 0.58 -0.75 4.63 4.82 2j1aA1 HIS 671 HB2 -0.05 0.06 0.02 -0.04 3.26 3.25 2j1aA1 HIS 671 HB3 0.01 0.07 -0.22 -0.04 3.20 3.01 2j1aA1 HIS 671 HD2 -0.12 -0.02 -0.55 -0.04 6.97 6.25 2j1aA1 HIS 671 HE1 -0.04 0.08 -0.14 -0.04 7.75 7.61 2j1aA1 LEU 672 H 0.02 0.60 0.33 -0.55 8.37 8.77 2j1aA1 LEU 672 HA -0.45 0.22 1.00 -0.75 4.35 4.37 2j1aA1 LEU 672 HB2 -0.48 -0.03 -0.08 -0.04 1.64 1.01 2j1aA1 LEU 672 HB3 -0.17 -0.03 0.11 -0.04 1.64 1.51 2j1aA1 LEU 672 HG -0.29 0.01 -0.09 -0.04 1.64 1.23 2j1aA1 LEU 672 HD13 -1.23 0.04 -0.02 -0.04 0.93 -0.32 2j1aA1 LEU 672 HD23 -0.18 -0.00 -0.10 -0.04 0.89 0.57 2j1aA1 THR 673 H -0.08 0.72 0.30 -0.55 8.28 8.67 2j1aA1 THR 673 HA 0.07 0.28 1.11 -0.75 4.39 5.09 2j1aA1 THR 673 HB 0.11 -0.05 0.04 -0.04 4.32 4.38 2j1aA1 THR 673 HG23 0.27 -0.00 -0.33 -0.04 1.22 1.12 2j1aA1 LEU 674 H 0.09 0.69 0.31 -0.55 8.37 8.91 2j1aA1 LEU 674 HA 0.02 0.21 1.00 -0.75 4.35 4.83 2j1aA1 LEU 674 HB2 0.04 0.00 0.19 -0.04 1.64 1.83 2j1aA1 LEU 674 HB3 0.00 0.01 -0.05 -0.04 1.64 1.56 2j1aA1 LEU 674 HG -0.01 0.03 -0.05 -0.04 1.64 1.57 2j1aA1 LEU 674 HD13 -0.02 -0.00 -0.23 -0.04 0.93 0.64 2j1aA1 LEU 674 HD23 -0.00 0.02 -0.17 -0.04 0.89 0.70 2j1aA1 GLU 675 H 0.03 0.81 0.38 -0.55 8.60 9.27 2j1aA1 GLU 675 HA -0.30 0.16 0.95 -0.75 4.29 4.34 2j1aA1 GLU 675 HB2 0.16 -0.04 0.03 -0.04 2.09 2.20 2j1aA1 GLU 675 HB3 0.01 -0.09 0.20 -0.04 1.99 2.07 2j1aA1 GLU 675 HG2 -0.20 0.18 -0.18 -0.04 2.34 2.11 2j1aA1 GLU 675 HG3 -0.77 -0.01 -0.02 -0.04 2.34 1.51 2j1aA1 LEU 676 H -0.22 0.81 0.33 -0.55 8.37 8.75 2j1aA1 LEU 676 HA -0.03 0.19 0.84 -0.75 4.35 4.59 2j1aA1 LEU 676 HB2 0.07 0.19 0.21 -0.04 1.64 2.07 2j1aA1 LEU 676 HB3 0.13 -0.12 0.15 -0.04 1.64 1.76 2j1aA1 LEU 676 HG -0.02 0.07 -0.16 -0.04 1.64 1.48 2j1aA1 LEU 676 HD13 0.06 0.01 -0.12 -0.04 0.93 0.84 2j1aA1 LEU 676 HD23 -0.08 -0.04 -0.33 -0.04 0.89 0.39 2j1aA1 ASP 677 H 0.11 0.38 0.31 -0.55 8.40 8.65 2j1aA1 ASP 677 HA -0.00 0.11 0.50 -0.75 4.63 4.49 2j1aA1 ASP 677 HB2 0.03 -0.02 0.17 -0.04 2.71 2.85 2j1aA1 ASP 677 HB3 0.03 0.01 0.09 -0.04 2.70 2.79 2j1aA1 ASN 678 H 0.13 0.21 -0.28 -0.55 8.53 8.04 2j1aA1 ASN 678 HA -0.10 0.09 0.50 -0.75 4.76 4.49 2j1aA1 ASN 678 HB2 -0.16 -0.02 -0.38 -0.04 2.88 2.28 2j1aA1 ASN 678 HB3 -0.74 0.08 -0.18 -0.04 2.79 1.91 2j1aA1 ASN 678 HD21 -0.11 -0.04 0.04 -0.04 7.03 6.88 2j1aA1 ASN 678 HD22 -0.12 -0.00 -0.02 -0.04 7.74 7.56 2j1aA1 VAL 679 H -0.17 0.11 0.13 -0.55 8.24 7.77 2j1aA1 VAL 679 HA -0.04 0.24 0.72 -0.75 4.13 4.30 2j1aA1 VAL 679 HB -0.10 -0.01 0.11 -0.04 2.12 2.07 2j1aA1 VAL 679 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.67 2j1aA1 VAL 679 HG23 -0.04 -0.01 -0.01 -0.04 0.95 0.84 2j1aA1 TYR 680 H 0.13 0.72 0.34 -0.55 8.29 8.92 2j1aA1 TYR 680 HA 0.00 0.14 0.81 -0.75 4.56 4.76 2j1aA1 TYR 680 HB2 -0.00 0.03 -0.02 -0.04 3.06 3.03 2j1aA1 TYR 680 HB3 0.01 0.08 -0.13 -0.04 2.98 2.89 2j1aA1 TYR 680 HD2 -0.02 0.09 -0.08 -0.04 7.15 7.10 2j1aA1 TYR 680 HE2 -0.02 -0.08 -0.08 -0.04 6.85 6.63 2j1aA1 GLU 681 H 0.12 0.16 0.09 -0.55 8.60 8.43 2j1aA1 GLU 681 HA 0.09 0.17 0.65 -0.75 4.29 4.45 2j1aA1 GLU 681 HB2 0.05 -0.00 0.02 -0.04 2.09 2.11 2j1aA1 GLU 681 HB3 0.07 -0.01 0.12 -0.04 1.99 2.13 2j1aA1 GLU 681 HG2 0.06 -0.01 -0.28 -0.04 2.34 2.07 2j1aA1 GLU 681 HG3 0.07 -0.02 -0.18 -0.04 2.34 2.16 2j1aA1 ILE 682 H 0.13 0.78 0.35 -0.55 8.25 8.97 2j1aA1 ILE 682 HA 0.06 0.12 0.96 -0.75 4.18 4.57 2j1aA1 ILE 682 HB 0.11 0.03 0.03 -0.04 1.89 2.02 2j1aA1 ILE 682 HG12 0.18 0.12 0.01 -0.04 1.49 1.76 2j1aA1 ILE 682 HG13 0.35 -0.01 -0.06 -0.04 1.21 1.45 2j1aA1 ILE 682 HG23 0.08 0.00 -0.40 -0.04 0.93 0.58 2j1aA1 ILE 682 HD13 0.24 -0.02 -0.16 -0.04 0.88 0.90 2j1aA1 ASN 683 H -0.07 0.52 0.43 -0.55 8.53 8.87 2j1aA1 ASN 683 HA -0.43 0.28 0.70 -0.75 4.76 4.55 2j1aA1 ASN 683 HB2 -0.17 0.18 0.22 -0.04 2.88 3.06 2j1aA1 ASN 683 HB3 -0.06 -0.11 -0.11 -0.04 2.79 2.47 2j1aA1 ASN 683 HD21 -0.04 0.06 -0.06 -0.04 7.03 6.95 2j1aA1 ASN 683 HD22 -0.04 -0.02 -0.01 -0.04 7.74 7.62 2j1aA1 LYS 684 H -0.19 0.28 0.26 -0.55 8.42 8.21 2j1aA1 LYS 684 HA -0.35 0.39 0.87 -0.75 4.32 4.49 2j1aA1 LYS 684 HB2 -0.11 0.05 -0.29 -0.04 1.87 1.47 2j1aA1 LYS 684 HB3 0.04 -0.10 -0.07 -0.04 1.79 1.62 2j1aA1 LYS 684 HG2 0.22 -0.04 -0.37 -0.04 1.46 1.23 2j1aA1 LYS 684 HG3 0.08 0.09 -0.17 -0.04 1.46 1.41 2j1aA1 LYS 684 HD2 0.03 -0.02 -0.16 -0.04 1.69 1.50 2j1aA1 LYS 684 HD3 -0.08 0.01 -0.15 -0.04 1.68 1.42 2j1aA1 LYS 684 HE2 -0.09 -0.03 -0.16 -0.04 2.99 2.68 2j1aA1 LYS 684 HE3 -0.27 -0.01 -0.16 -0.04 2.99 2.50 2j1aA1 VAL 685 H 0.10 0.67 0.31 -0.55 8.24 8.77 2j1aA1 VAL 685 HA 0.14 0.24 0.98 -0.75 4.13 4.74 2j1aA1 VAL 685 HB 0.13 -0.07 0.07 -0.04 2.12 2.21 2j1aA1 VAL 685 HG13 0.08 0.00 -0.23 -0.04 0.97 0.77 2j1aA1 VAL 685 HG23 0.29 -0.01 -0.17 -0.04 0.95 1.02 2j1aA1 LYS 686 H 0.17 0.69 0.31 -0.55 8.42 9.03 2j1aA1 LYS 686 HA -0.08 0.25 0.88 -0.75 4.32 4.61 2j1aA1 LYS 686 HB2 0.35 -0.01 -0.05 -0.04 1.87 2.12 2j1aA1 LYS 686 HB3 0.24 -0.08 0.09 -0.04 1.79 2.00 2j1aA1 LYS 686 HG2 -0.11 -0.01 -0.33 -0.04 1.46 0.98 2j1aA1 LYS 686 HG3 -0.40 0.04 -0.11 -0.04 1.46 0.95 2j1aA1 LYS 686 HD2 0.07 -0.00 -0.12 -0.04 1.69 1.60 2j1aA1 LYS 686 HD3 0.25 0.01 -0.12 -0.04 1.68 1.78 2j1aA1 LYS 686 HE2 0.10 -0.06 -0.20 -0.04 2.99 2.80 2j1aA1 LYS 686 HE3 0.01 -0.01 -0.19 -0.04 2.99 2.76 2j1aA1 TYR 687 H -0.13 0.82 0.29 -0.55 8.29 8.72 2j1aA1 TYR 687 HA -0.04 0.23 0.99 -0.75 4.56 4.99 2j1aA1 TYR 687 HB2 -0.05 -0.01 -0.00 -0.04 3.06 2.95 2j1aA1 TYR 687 HB3 -0.11 -0.03 0.11 -0.04 2.98 2.90 2j1aA1 TYR 687 HD2 -0.00 0.00 0.03 -0.04 7.15 7.14 2j1aA1 TYR 687 HE2 0.05 0.11 0.12 -0.04 6.85 7.10 2j1aA1 ALA 688 H -0.20 0.73 0.23 -0.55 8.40 8.60 2j1aA1 ALA 688 HA -0.38 0.16 0.95 -0.75 4.34 4.31 2j1aA1 ALA 688 HB3 -0.14 -0.02 0.10 -0.04 1.41 1.31 2j1aA1 PRO 689 HA -0.37 0.00 0.48 -0.51 4.44 4.04 2j1aA1 PRO 689 HB2 -0.14 0.13 -0.09 -0.04 2.28 2.14 2j1aA1 PRO 689 HB3 -0.09 -0.06 0.08 -0.04 2.02 1.91 2j1aA1 PRO 689 HG2 -0.14 0.10 -0.10 -0.04 2.03 1.85 2j1aA1 PRO 689 HG3 -0.23 0.00 0.05 -0.04 2.03 1.81 2j1aA1 PRO 689 HD2 -0.25 0.14 -0.07 -0.04 3.68 3.47 2j1aA1 PRO 689 HD3 -0.49 0.23 0.28 -0.04 3.65 3.63 2j1aA1 ARG 690 H -0.12 0.09 0.01 -0.55 8.46 7.90 2j1aA1 ARG 690 HA -0.07 0.13 0.50 -0.75 4.34 4.15 2j1aA1 ARG 690 HB2 -0.52 -0.04 0.01 -0.04 1.90 1.31 2j1aA1 ARG 690 HB3 -0.38 0.00 -0.04 -0.04 1.80 1.35 2j1aA1 ARG 690 HG2 -0.28 0.06 -0.05 -0.04 1.67 1.37 2j1aA1 ARG 690 HG3 -0.32 -0.20 -0.21 -0.04 1.67 0.90 2j1aA1 ARG 690 HD2 -0.98 0.02 -0.10 -0.04 3.22 2.12 2j1aA1 ARG 690 HD3 -0.48 0.12 -0.14 -0.04 3.22 2.68 2j1aA1 GLN 691 H -0.05 0.15 0.15 -0.55 8.47 8.17 2j1aA1 GLN 691 HA -0.07 0.23 0.44 -0.75 4.36 4.20 2j1aA1 GLN 691 HB2 -0.01 -0.00 0.06 -0.04 2.15 2.16 2j1aA1 GLN 691 HB3 -0.03 -0.04 0.04 -0.04 2.02 1.96 2j1aA1 GLN 691 HG2 -0.04 0.12 0.01 -0.04 2.40 2.46 2j1aA1 GLN 691 HG3 -0.02 -0.06 -0.01 -0.04 2.39 2.25 2j1aA1 GLN 691 HE21 -0.09 0.32 0.00 -0.04 6.97 7.16 2j1aA1 GLN 691 HE22 -0.09 0.47 -0.15 -0.04 7.69 7.88 2j1aA1 ASP 692 H -0.11 0.02 -0.09 -0.55 8.40 7.67 2j1aA1 ASP 692 HA -0.04 0.21 0.70 -0.75 4.63 4.74 2j1aA1 ASP 692 HB2 -0.02 0.01 0.08 -0.04 2.71 2.74 2j1aA1 ASP 692 HB3 0.00 0.01 0.00 -0.04 2.70 2.68 2j1aA1 SER 693 H -0.15 0.32 -0.23 -0.55 8.46 7.85 2j1aA1 SER 693 HA -0.10 0.12 0.51 -0.75 4.49 4.27 2j1aA1 SER 693 HB2 -0.14 0.17 -0.11 -0.04 3.95 3.83 2j1aA1 SER 693 HB3 -0.24 0.01 -0.16 -0.04 3.93 3.50 2j1aA1 LYS 694 H -0.08 0.13 0.02 -0.55 8.42 7.94 2j1aA1 LYS 694 HA -0.07 0.31 0.70 -0.75 4.32 4.50 2j1aA1 LYS 694 HB2 -0.02 0.05 -0.06 -0.04 1.87 1.80 2j1aA1 LYS 694 HB3 -0.04 0.04 -0.10 -0.04 1.79 1.65 2j1aA1 LYS 694 HG2 -0.03 -0.14 -0.34 -0.04 1.46 0.91 2j1aA1 LYS 694 HG3 -0.01 -0.09 -0.61 -0.04 1.46 0.71 2j1aA1 LYS 694 HD2 -0.02 -0.01 -0.11 -0.04 1.69 1.52 2j1aA1 LYS 694 HD3 -0.01 0.23 -0.20 -0.04 1.68 1.66 2j1aA1 LYS 694 HE2 -0.01 -0.04 -0.13 -0.04 2.99 2.77 2j1aA1 LYS 694 HE3 -0.01 0.01 -0.11 -0.04 2.99 2.83 2j1aA1 ASN 695 H -0.14 0.01 -0.29 -0.55 8.53 7.56 2j1aA1 ASN 695 HA 0.03 -0.01 0.47 -0.75 4.76 4.49 2j1aA1 ASN 695 HB2 -0.27 0.01 0.02 -0.04 2.88 2.60 2j1aA1 ASN 695 HB3 -0.38 0.09 -0.11 -0.04 2.79 2.35 2j1aA1 ASN 695 HD21 -0.24 0.01 -0.01 -0.04 7.03 6.75 2j1aA1 ASN 695 HD22 -0.44 0.07 -0.04 -0.04 7.74 7.28 2j1aA1 GLY 696 H 0.09 0.51 0.28 -0.55 8.43 8.76 2j1aA1 GLY 696 HA2 -0.02 0.21 -0.14 -0.51 4.01 3.56 2j1aA1 GLY 696 HA3 -0.25 -0.04 0.12 -0.51 4.01 3.33 2j1aA1 ARG 697 H -0.03 0.55 -0.31 -0.55 8.46 8.11 2j1aA1 ARG 697 HA 0.13 0.04 0.47 -0.75 4.34 4.23 2j1aA1 ARG 697 HB2 -0.01 0.01 0.01 -0.04 1.90 1.88 2j1aA1 ARG 697 HB3 0.02 -0.05 0.09 -0.04 1.80 1.81 2j1aA1 ARG 697 HG2 0.10 0.04 -0.33 -0.04 1.67 1.44 2j1aA1 ARG 697 HG3 0.12 0.04 0.00 -0.04 1.67 1.78 2j1aA1 ARG 697 HD2 0.02 -0.13 -0.11 -0.04 3.22 2.95 2j1aA1 ARG 697 HD3 0.03 0.20 -0.01 -0.04 3.22 3.40 2j1aA1 ILE 698 H 0.22 0.16 0.27 -0.55 8.25 8.35 2j1aA1 ILE 698 HA 0.01 0.11 0.64 -0.75 4.18 4.19 2j1aA1 ILE 698 HB -0.64 -0.01 0.15 -0.04 1.89 1.34 2j1aA1 ILE 698 HG12 -0.02 -0.01 0.09 -0.04 1.49 1.51 2j1aA1 ILE 698 HG13 -0.04 0.15 0.21 -0.04 1.21 1.48 2j1aA1 ILE 698 HG23 -0.05 0.00 -0.11 -0.04 0.93 0.72 2j1aA1 ILE 698 HD13 -0.29 -0.02 -0.03 -0.04 0.88 0.49 2j1aA1 THR 699 H 0.04 0.48 0.32 -0.55 8.28 8.58 2j1aA1 THR 699 HA 0.09 0.27 0.92 -0.75 4.39 4.91 2j1aA1 THR 699 HB 0.04 0.00 0.12 -0.04 4.32 4.45 2j1aA1 THR 699 HG23 0.05 0.04 -0.25 -0.04 1.22 1.02 2j1aA1 GLY 700 H 0.07 0.36 0.24 -0.55 8.43 8.55 2j1aA1 GLY 700 HA2 -0.03 0.29 0.95 -0.51 4.01 4.71 2j1aA1 GLY 700 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.79 2j1aA1 TYR 701 H -0.41 0.65 0.37 -0.55 8.29 8.36 2j1aA1 TYR 701 HA -0.01 0.22 1.07 -0.75 4.56 5.09 2j1aA1 TYR 701 HB2 -0.03 0.08 0.01 -0.04 3.06 3.08 2j1aA1 TYR 701 HB3 -0.06 -0.02 -0.26 -0.04 2.98 2.60 2j1aA1 TYR 701 HD2 0.00 -0.01 -0.51 -0.04 7.15 6.59 2j1aA1 TYR 701 HE2 0.05 0.07 -0.43 -0.04 6.85 6.50 2j1aA1 LYS 702 H 0.12 0.72 0.39 -0.55 8.42 9.10 2j1aA1 LYS 702 HA 0.03 0.22 0.74 -0.75 4.32 4.55 2j1aA1 LYS 702 HB2 -0.03 0.02 0.08 -0.04 1.87 1.89 2j1aA1 LYS 702 HB3 0.00 -0.06 0.13 -0.04 1.79 1.82 2j1aA1 LYS 702 HG2 -0.01 -0.04 -0.17 -0.04 1.46 1.21 2j1aA1 LYS 702 HG3 -0.02 0.05 0.08 -0.04 1.46 1.54 2j1aA1 LYS 702 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 2j1aA1 LYS 702 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.60 2j1aA1 LYS 702 HE2 -0.05 -0.01 -0.09 -0.04 2.99 2.81 2j1aA1 LYS 702 HE3 -0.04 -0.04 -0.12 -0.04 2.99 2.75 2j1aA1 VAL 703 H 0.12 0.73 0.35 -0.55 8.24 8.89 2j1aA1 VAL 703 HA 0.04 0.37 1.07 -0.75 4.13 4.85 2j1aA1 VAL 703 HB -0.07 -0.05 0.06 -0.04 2.12 2.02 2j1aA1 VAL 703 HG13 -0.10 0.00 -0.22 -0.04 0.97 0.60 2j1aA1 VAL 703 HG23 0.10 -0.00 -0.15 -0.04 0.95 0.85 2j1aA1 SER 704 H 0.02 0.60 0.33 -0.55 8.46 8.86 2j1aA1 SER 704 HA 0.01 0.21 0.96 -0.75 4.49 4.92 2j1aA1 SER 704 HB2 0.00 -0.02 -0.08 -0.04 3.95 3.80 2j1aA1 SER 704 HB3 0.20 -0.04 -0.26 -0.04 3.93 3.79 2j1aA1 VAL 705 H 0.10 0.59 0.36 -0.55 8.24 8.73 2j1aA1 VAL 705 HA 0.18 0.34 1.21 -0.75 4.13 5.12 2j1aA1 VAL 705 HB 0.05 0.02 0.18 -0.04 2.12 2.33 2j1aA1 VAL 705 HG13 0.03 0.00 -0.18 -0.04 0.97 0.78 2j1aA1 VAL 705 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 2j1aA1 SER 706 H -0.01 0.58 0.45 -0.55 8.46 8.92 2j1aA1 SER 706 HA -0.28 0.24 0.80 -0.75 4.49 4.50 2j1aA1 SER 706 HB2 -2.14 0.13 -0.28 -0.04 3.95 1.62 2j1aA1 SER 706 HB3 -0.93 -0.00 -0.07 -0.04 3.93 2.88 2j1aA1 LEU 707 H -0.11 0.24 0.23 -0.55 8.37 8.18 2j1aA1 LEU 707 HA 0.05 0.10 1.04 -0.75 4.35 4.78 2j1aA1 LEU 707 HB2 -0.03 0.02 0.08 -0.04 1.64 1.67 2j1aA1 LEU 707 HB3 -0.00 0.06 0.07 -0.04 1.64 1.73 2j1aA1 LEU 707 HG -0.03 -0.01 -0.05 -0.04 1.64 1.51 2j1aA1 LEU 707 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 2j1aA1 LEU 707 HD23 0.00 -0.01 -0.15 -0.04 0.89 0.69 2j1aA1 ASP 708 H -0.14 -0.01 0.15 -0.55 8.40 7.85 2j1aA1 ASP 708 HA 0.05 0.35 0.94 -0.75 4.63 5.22 2j1aA1 ASP 708 HB2 -0.06 0.08 0.09 -0.04 2.71 2.79 2j1aA1 ASP 708 HB3 -0.04 0.07 -0.00 -0.04 2.70 2.69 2j1aA1 GLY 709 H -0.49 -0.03 -0.10 -0.55 8.43 7.25 2j1aA1 GLY 709 HA2 -1.09 0.03 0.15 -0.51 4.01 2.59 2j1aA1 GLY 709 HA3 -0.95 0.26 0.60 -0.51 4.01 3.40 2j1aA1 GLU 710 H -0.25 -0.16 -0.24 -0.55 8.60 7.41 2j1aA1 GLU 710 HA 0.07 0.26 0.80 -0.75 4.29 4.67 2j1aA1 GLU 710 HB2 -0.07 -0.08 -0.02 -0.04 2.09 1.88 2j1aA1 GLU 710 HB3 -0.01 0.03 -0.09 -0.04 1.99 1.88 2j1aA1 GLU 710 HG2 -0.07 0.03 -0.35 -0.04 2.34 1.91 2j1aA1 GLU 710 HG3 -0.03 0.01 -0.09 -0.04 2.34 2.18 2j1aA1 ASN 711 H -0.17 -0.08 0.07 -0.55 8.53 7.80 2j1aA1 ASN 711 HA 0.02 0.21 0.77 -0.75 4.76 5.01 2j1aA1 ASN 711 HB2 -0.09 -0.13 0.22 -0.04 2.88 2.83 2j1aA1 ASN 711 HB3 -0.04 0.10 0.07 -0.04 2.79 2.88 2j1aA1 ASN 711 HD21 -0.03 0.08 -0.03 -0.04 7.03 7.00 2j1aA1 ASN 711 HD22 -0.06 -0.09 0.04 -0.04 7.74 7.59 2j1aA1 PHE 712 H 0.21 0.25 0.12 -0.55 8.34 8.37 2j1aA1 PHE 712 HA -0.02 0.31 1.01 -0.75 4.62 5.17 2j1aA1 PHE 712 HB2 -0.05 0.02 -0.08 -0.04 3.15 3.00 2j1aA1 PHE 712 HB3 -0.03 -0.03 -0.21 -0.04 3.06 2.75 2j1aA1 PHE 712 HD2 -0.04 0.08 -0.58 -0.04 7.28 6.69 2j1aA1 PHE 712 HE2 -0.05 0.13 -0.50 -0.04 7.38 6.92 2j1aA1 PHE 712 HZ -0.10 0.03 -0.27 -0.04 7.32 6.94 2j1aA1 THR 713 H 0.10 0.64 0.33 -0.55 8.28 8.80 2j1aA1 THR 713 HA 0.04 0.14 0.93 -0.75 4.39 4.76 2j1aA1 THR 713 HB 0.01 -0.02 0.15 -0.04 4.32 4.42 2j1aA1 THR 713 HG23 0.01 0.05 -0.04 -0.04 1.22 1.20 2j1aA1 GLU 714 H 0.02 0.14 0.12 -0.55 8.60 8.34 2j1aA1 GLU 714 HA -0.01 0.09 0.62 -0.75 4.29 4.24 2j1aA1 GLU 714 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.12 2j1aA1 GLU 714 HB3 -0.01 0.00 0.11 -0.04 1.99 2.06 2j1aA1 GLU 714 HG2 -0.02 -0.03 -0.17 -0.04 2.34 2.07 2j1aA1 GLU 714 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 2j1aA1 VAL 715 H -0.10 0.68 0.51 -0.55 8.24 8.77 2j1aA1 VAL 715 HA -0.07 0.19 0.95 -0.75 4.13 4.45 2j1aA1 VAL 715 HB -0.30 0.00 0.05 -0.04 2.12 1.83 2j1aA1 VAL 715 HG13 -0.08 0.02 -0.15 -0.04 0.97 0.72 2j1aA1 VAL 715 HG23 -0.76 0.00 -0.21 -0.04 0.95 -0.06 2j1aA1 LYS 716 H -0.06 0.27 0.29 -0.55 8.42 8.36 2j1aA1 LYS 716 HA 0.05 0.11 0.64 -0.75 4.32 4.36 2j1aA1 LYS 716 HB2 0.09 0.16 -0.33 -0.04 1.87 1.75 2j1aA1 LYS 716 HB3 0.09 -0.10 -0.10 -0.04 1.79 1.63 2j1aA1 LYS 716 HG2 0.41 -0.06 -0.19 -0.04 1.46 1.58 2j1aA1 LYS 716 HG3 0.35 -0.02 -0.25 -0.04 1.46 1.50 2j1aA1 LYS 716 HD2 0.16 -0.02 0.14 -0.04 1.69 1.93 2j1aA1 LYS 716 HD3 0.29 0.14 0.08 -0.04 1.68 2.15 2j1aA1 LYS 716 HE2 0.23 0.05 0.09 -0.04 2.99 3.32 2j1aA1 LYS 716 HE3 0.29 -0.06 -0.05 -0.04 2.99 3.13 2j1aA1 THR 717 H 0.01 0.33 0.22 -0.55 8.28 8.29 2j1aA1 THR 717 HA -0.24 0.22 0.83 -0.75 4.39 4.44 2j1aA1 THR 717 HB -0.08 -0.03 0.11 -0.04 4.32 4.28 2j1aA1 THR 717 HG23 -0.16 0.04 0.09 -0.04 1.22 1.16 2j1aA1 GLY 718 H -1.03 0.51 0.30 -0.55 8.43 7.66 2j1aA1 GLY 718 HA2 -0.18 0.07 0.45 -0.51 4.01 3.83 2j1aA1 GLY 718 HA3 -0.19 0.08 0.42 -0.51 4.01 3.81 2j1aA1 THR 719 H 0.00 0.18 0.22 -0.55 8.28 8.14 2j1aA1 THR 719 HA 0.01 0.24 1.01 -0.75 4.39 4.89 2j1aA1 THR 719 HB 0.03 0.14 0.17 -0.04 4.32 4.63 2j1aA1 THR 719 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.10 2j1aA1 LEU 720 H 0.11 0.61 0.20 -0.55 8.37 8.74 2j1aA1 LEU 720 HA 0.14 0.10 0.85 -0.75 4.35 4.68 2j1aA1 LEU 720 HB2 0.14 0.16 0.07 -0.04 1.64 1.98 2j1aA1 LEU 720 HB3 0.13 0.06 0.05 -0.04 1.64 1.84 2j1aA1 LEU 720 HG 0.38 -0.14 -0.58 -0.04 1.64 1.26 2j1aA1 LEU 720 HD13 0.01 0.01 -0.17 -0.04 0.93 0.73 2j1aA1 LEU 720 HD23 0.09 0.03 -0.10 -0.04 0.89 0.87 2j1aA1 GLU 721 H 0.08 0.10 0.12 -0.55 8.60 8.35 2j1aA1 GLU 721 HA 0.05 0.02 0.40 -0.75 4.29 4.01 2j1aA1 GLU 721 HB2 0.04 0.01 0.03 -0.04 2.09 2.13 2j1aA1 GLU 721 HB3 0.03 0.01 -0.04 -0.04 1.99 1.95 2j1aA1 GLU 721 HG2 0.04 0.00 0.01 -0.04 2.34 2.36 2j1aA1 GLU 721 HG3 0.05 0.01 0.07 -0.04 2.34 2.44 2j1aA1 ASP 722 H 0.03 0.11 0.11 -0.55 8.40 8.10 2j1aA1 ASP 722 HA 0.04 0.19 0.57 -0.75 4.63 4.68 2j1aA1 ASP 722 HB2 0.02 0.02 0.12 -0.04 2.71 2.84 2j1aA1 ASP 722 HB3 0.02 -0.03 0.23 -0.04 2.70 2.87 2j1aA1 ASN 723 H 0.03 0.64 -0.06 -0.55 8.53 8.59 2j1aA1 ASN 723 HA -0.00 0.10 0.31 -0.75 4.76 4.41 2j1aA1 ASN 723 HB2 -0.00 -0.07 0.12 -0.04 2.88 2.89 2j1aA1 ASN 723 HB3 0.01 0.10 -0.09 -0.04 2.79 2.77 2j1aA1 ASN 723 HD21 0.02 0.02 -0.08 -0.04 7.03 6.95 2j1aA1 ASN 723 HD22 0.02 0.01 -0.13 -0.04 7.74 7.59 2j1aA1 ALA 724 H -0.02 0.11 0.07 -0.55 8.40 8.01 2j1aA1 ALA 724 HA -0.06 0.21 0.45 -0.75 4.34 4.18 2j1aA1 ALA 724 HB3 -0.05 0.00 0.04 -0.04 1.41 1.37 2j1aA1 ALA 725 H -0.02 -0.04 -0.44 -0.55 8.40 7.35 2j1aA1 ALA 725 HA -0.04 -0.01 0.28 -0.75 4.34 3.82 2j1aA1 ALA 725 HB3 -0.00 -0.00 0.02 -0.04 1.41 1.38 2j1aA1 ILE 726 H -0.08 0.02 0.18 -0.55 8.25 7.82 2j1aA1 ILE 726 HA -0.28 0.14 0.78 -0.75 4.18 4.07 2j1aA1 ILE 726 HB -0.14 -0.06 0.09 -0.04 1.89 1.73 2j1aA1 ILE 726 HG12 -0.15 0.04 0.11 -0.04 1.49 1.45 2j1aA1 ILE 726 HG13 -0.08 -0.03 0.12 -0.04 1.21 1.18 2j1aA1 ILE 726 HG23 -0.62 -0.00 -0.20 -0.04 0.93 0.06 2j1aA1 ILE 726 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.78 2j1aA1 LYS 727 H -0.31 0.81 0.42 -0.55 8.42 8.79 2j1aA1 LYS 727 HA -0.13 0.11 0.87 -0.75 4.32 4.42 2j1aA1 LYS 727 HB2 0.07 -0.05 0.11 -0.04 1.87 1.96 2j1aA1 LYS 727 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 2j1aA1 LYS 727 HG2 -0.00 0.19 0.09 -0.04 1.46 1.69 2j1aA1 LYS 727 HG3 0.16 -0.02 0.03 -0.04 1.46 1.59 2j1aA1 LYS 727 HD2 0.04 -0.12 0.01 -0.04 1.69 1.58 2j1aA1 LYS 727 HD3 -0.03 0.08 -0.47 -0.04 1.68 1.22 2j1aA1 LYS 727 HE2 0.06 -0.07 0.04 -0.04 2.99 2.99 2j1aA1 LYS 727 HE3 0.02 -0.18 -0.07 -0.04 2.99 2.72 2j1aA1 PHE 728 H 0.08 0.22 0.09 -0.55 8.34 8.19 2j1aA1 PHE 728 HA 0.02 0.27 0.99 -0.75 4.62 5.14 2j1aA1 PHE 728 HB2 -0.01 -0.02 0.10 -0.04 3.15 3.17 2j1aA1 PHE 728 HB3 -0.03 0.02 -0.07 -0.04 3.06 2.93 2j1aA1 PHE 728 HD2 -0.03 0.01 -0.12 -0.04 7.28 7.09 2j1aA1 PHE 728 HE2 -0.06 0.01 -0.12 -0.04 7.38 7.16 2j1aA1 PHE 728 HZ -0.05 -0.01 -0.11 -0.04 7.32 7.11 2j1aA1 ILE 729 H 0.08 0.70 0.24 -0.55 8.25 8.72 2j1aA1 ILE 729 HA 0.09 0.09 0.69 -0.75 4.18 4.30 2j1aA1 ILE 729 HB 0.03 -0.04 0.13 -0.04 1.89 1.98 2j1aA1 ILE 729 HG12 -0.37 0.03 -0.15 -0.04 1.49 0.96 2j1aA1 ILE 729 HG13 -0.13 -0.04 -0.22 -0.04 1.21 0.78 2j1aA1 ILE 729 HG23 0.13 0.00 -0.21 -0.04 0.93 0.81 2j1aA1 ILE 729 HD13 -0.71 -0.00 -0.17 -0.04 0.88 -0.04 2j1aA1 GLU 730 H 0.13 0.20 0.19 -0.55 8.60 8.57 2j1aA1 GLU 730 HA -0.25 0.31 0.98 -0.75 4.29 4.57 2j1aA1 GLU 730 HB2 0.03 -0.04 0.09 -0.04 2.09 2.13 2j1aA1 GLU 730 HB3 -0.05 0.04 0.03 -0.04 1.99 1.96 2j1aA1 GLU 730 HG2 -0.06 0.06 -0.15 -0.04 2.34 2.15 2j1aA1 GLU 730 HG3 0.05 -0.01 -0.43 -0.04 2.34 1.91 2j1aA1 PHE 731 H -0.55 0.70 0.28 -0.55 8.34 8.22 2j1aA1 PHE 731 HA 0.06 0.05 0.59 -0.75 4.62 4.56 2j1aA1 PHE 731 HB2 0.06 0.06 0.07 -0.04 3.15 3.30 2j1aA1 PHE 731 HB3 0.08 0.05 -0.06 -0.04 3.06 3.08 2j1aA1 PHE 731 HD2 0.07 0.17 -0.43 -0.04 7.28 7.05 2j1aA1 PHE 731 HE2 0.06 0.02 -0.30 -0.04 7.38 7.12 2j1aA1 PHE 731 HZ 0.06 -0.02 -0.34 -0.04 7.32 6.98 2j1aA1 ASP 732 H 0.21 0.11 0.15 -0.55 8.40 8.32 2j1aA1 ASP 732 HA 0.07 -0.03 0.50 -0.75 4.63 4.42 2j1aA1 ASP 732 HB2 0.13 0.02 0.11 -0.04 2.71 2.92 2j1aA1 ASP 732 HB3 0.08 0.05 0.07 -0.04 2.70 2.86 2j1aA1 SER 733 H 0.05 0.01 0.20 -0.55 8.46 8.17 2j1aA1 SER 733 HA 0.08 0.26 0.40 -0.75 4.49 4.48 2j1aA1 SER 733 HB2 0.05 -0.04 0.08 -0.04 3.95 3.99 2j1aA1 SER 733 HB3 0.05 -0.05 -0.09 -0.04 3.93 3.81 2j1aA1 VAL 734 H 0.14 0.37 0.34 -0.55 8.24 8.54 2j1aA1 VAL 734 HA 0.08 0.02 0.72 -0.75 4.13 4.20 2j1aA1 VAL 734 HB 0.14 0.16 -0.24 -0.04 2.12 2.13 2j1aA1 VAL 734 HG13 0.24 0.03 -0.06 -0.04 0.97 1.14 2j1aA1 VAL 734 HG23 0.05 0.02 0.02 -0.04 0.95 1.00 2j1aA1 ASP 735 H 0.05 0.11 0.14 -0.55 8.40 8.16 2j1aA1 ASP 735 HA 0.07 0.21 0.63 -0.75 4.63 4.78 2j1aA1 ASP 735 HB2 0.02 -0.03 0.08 -0.04 2.71 2.75 2j1aA1 ASP 735 HB3 0.02 -0.01 -0.10 -0.04 2.70 2.57 2j1aA1 ALA 736 H 0.08 0.59 0.36 -0.55 8.40 8.88 2j1aA1 ALA 736 HA 0.04 0.02 0.58 -0.75 4.34 4.22 2j1aA1 ALA 736 HB3 0.10 0.05 -0.07 -0.04 1.41 1.44 2j1aA1 LYS 737 H 0.03 0.42 0.39 -0.55 8.42 8.71 2j1aA1 LYS 737 HA -0.04 0.31 0.97 -0.75 4.32 4.81 2j1aA1 LYS 737 HB2 -0.04 -0.07 0.10 -0.04 1.87 1.81 2j1aA1 LYS 737 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.82 2j1aA1 LYS 737 HG2 -0.71 -0.06 -0.14 -0.04 1.46 0.50 2j1aA1 LYS 737 HG3 -0.19 0.09 -0.04 -0.04 1.46 1.28 2j1aA1 LYS 737 HD2 -0.07 -0.08 -0.08 -0.04 1.69 1.42 2j1aA1 LYS 737 HD3 -0.01 0.09 -0.05 -0.04 1.68 1.67 2j1aA1 LYS 737 HE2 -0.04 -0.03 -0.06 -0.04 2.99 2.82 2j1aA1 LYS 737 HE3 -0.30 -0.04 -0.07 -0.04 2.99 2.54 2j1aA1 TYR 738 H 0.14 0.46 0.38 -0.55 8.29 8.71 2j1aA1 TYR 738 HA 0.07 0.44 1.06 -0.75 4.56 5.38 2j1aA1 TYR 738 HB2 -0.10 -0.19 -0.01 -0.04 3.06 2.73 2j1aA1 TYR 738 HB3 0.22 0.05 -0.12 -0.04 2.98 3.10 2j1aA1 TYR 738 HD2 -0.01 -0.03 -0.32 -0.04 7.15 6.75 2j1aA1 TYR 738 HE2 -0.00 0.07 -0.30 -0.04 6.85 6.58 2j1aA1 VAL 739 H 0.20 0.63 0.26 -0.55 8.24 8.78 2j1aA1 VAL 739 HA 0.20 0.27 1.06 -0.75 4.13 4.90 2j1aA1 VAL 739 HB 0.09 -0.05 0.08 -0.04 2.12 2.21 2j1aA1 VAL 739 HG13 0.12 0.01 -0.17 -0.04 0.97 0.88 2j1aA1 VAL 739 HG23 0.11 0.00 -0.27 -0.04 0.95 0.75 2j1aA1 ARG 740 H 0.18 0.72 0.28 -0.55 8.46 9.09 2j1aA1 ARG 740 HA 0.03 0.28 1.15 -0.75 4.34 5.05 2j1aA1 ARG 740 HB2 -0.35 -0.03 -0.14 -0.04 1.90 1.34 2j1aA1 ARG 740 HB3 -0.37 -0.05 0.00 -0.04 1.80 1.35 2j1aA1 ARG 740 HG2 -0.22 -0.04 -0.40 -0.04 1.67 0.96 2j1aA1 ARG 740 HG3 -0.13 0.06 -0.24 -0.04 1.67 1.33 2j1aA1 ARG 740 HD2 -0.66 0.01 -0.21 -0.04 3.22 2.32 2j1aA1 ARG 740 HD3 -1.08 -0.03 -0.19 -0.04 3.22 1.88 2j1aA1 LEU 741 H 0.01 0.77 0.35 -0.55 8.37 8.95 2j1aA1 LEU 741 HA 0.04 0.25 1.00 -0.75 4.35 4.89 2j1aA1 LEU 741 HB2 0.02 -0.01 0.04 -0.04 1.64 1.64 2j1aA1 LEU 741 HB3 0.00 -0.05 0.26 -0.04 1.64 1.81 2j1aA1 LEU 741 HG 0.01 -0.01 -0.21 -0.04 1.64 1.39 2j1aA1 LEU 741 HD13 -0.04 0.03 -0.07 -0.04 0.93 0.80 2j1aA1 LEU 741 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.69 2j1aA1 ASP 742 H 0.04 0.64 0.28 -0.55 8.40 8.81 2j1aA1 ASP 742 HA 0.10 0.16 0.98 -0.75 4.63 5.12 2j1aA1 ASP 742 HB2 0.00 -0.05 0.13 -0.04 2.71 2.75 2j1aA1 ASP 742 HB3 0.02 0.08 -0.08 -0.04 2.70 2.68 2j1aA1 VAL 743 H 0.16 0.67 0.30 -0.55 8.24 8.82 2j1aA1 VAL 743 HA 0.10 0.17 0.87 -0.75 4.13 4.52 2j1aA1 VAL 743 HB 0.25 -0.06 0.17 -0.04 2.12 2.44 2j1aA1 VAL 743 HG13 0.12 0.03 -0.09 -0.04 0.97 0.99 2j1aA1 VAL 743 HG23 0.19 0.00 -0.09 -0.04 0.95 1.02 2j1aA1 THR 744 H 0.05 0.51 0.06 -0.55 8.28 8.35 2j1aA1 THR 744 HA 0.02 0.21 0.88 -0.75 4.39 4.75 2j1aA1 THR 744 HB -0.02 0.00 0.05 -0.04 4.32 4.32 2j1aA1 THR 744 HG23 -0.02 0.00 -0.24 -0.04 1.22 0.92 2j1aA1 ASP 745 H 0.05 0.36 0.28 -0.55 8.40 8.53 2j1aA1 ASP 745 HA 0.03 0.15 0.61 -0.75 4.63 4.67 2j1aA1 ASP 745 HB2 0.01 0.06 -0.33 -0.04 2.71 2.40 2j1aA1 ASP 745 HB3 0.02 -0.11 -0.16 -0.04 2.70 2.41 2j1aA1 SER 746 H 0.03 0.27 0.33 -0.55 8.46 8.54 2j1aA1 SER 746 HA 0.03 0.14 0.75 -0.75 4.49 4.67 2j1aA1 SER 746 HB2 0.02 0.09 -0.13 -0.04 3.95 3.89 2j1aA1 SER 746 HB3 0.05 0.00 -0.24 -0.04 3.93 3.70 2j1aA1 VAL 747 H 0.03 0.58 0.23 -0.55 8.24 8.52 2j1aA1 VAL 747 HA 0.01 0.15 0.90 -0.75 4.13 4.44 2j1aA1 VAL 747 HB 0.01 0.00 0.10 -0.04 2.12 2.20 2j1aA1 VAL 747 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.84 2j1aA1 VAL 747 HG23 0.02 0.06 -0.08 -0.04 0.95 0.90 2j1aA1 SER 748 H 0.02 0.37 0.12 -0.55 8.46 8.42 2j1aA1 SER 748 HA 0.06 0.04 0.43 -0.75 4.49 4.27 2j1aA1 SER 748 HB2 0.21 -0.13 -0.02 -0.04 3.95 3.98 2j1aA1 SER 748 HB3 0.20 0.13 -0.31 -0.04 3.93 3.90 2j1aA1 ASP 749 H 0.00 0.08 0.02 -0.55 8.40 7.96 2j1aA1 ASP 749 HA -0.02 0.11 0.45 -0.75 4.63 4.42 2j1aA1 ASP 749 HB2 -0.04 0.01 0.06 -0.04 2.71 2.70 2j1aA1 ASP 749 HB3 -0.03 0.08 0.04 -0.04 2.70 2.74 2j1aA1 GLN 750 H 0.04 -0.02 -0.34 -0.55 8.47 7.60 2j1aA1 GLN 750 HA 0.00 0.15 0.09 -0.75 4.36 3.85 2j1aA1 GLN 750 HB2 0.01 0.08 0.09 -0.04 2.15 2.29 2j1aA1 GLN 750 HB3 0.02 0.01 -0.00 -0.04 2.02 2.01 2j1aA1 GLN 750 HG2 0.10 -0.15 -0.04 -0.04 2.40 2.27 2j1aA1 GLN 750 HG3 0.05 0.03 -0.17 -0.04 2.39 2.25 2j1aA1 GLN 750 HE21 0.18 0.05 -0.04 -0.04 6.97 7.12 2j1aA1 GLN 750 HE22 0.18 -0.08 -0.04 -0.04 7.69 7.71 2j1aA1 GLY 753 HA2 -0.13 -0.08 -0.04 -0.51 4.01 3.24 2j1aA1 GLY 753 HA3 -0.03 0.02 -3.45 -0.51 4.01 0.04 2j1aA1 ARG 754 H -0.04 0.14 0.24 -0.55 8.46 8.25 2j1aA1 ARG 754 HA -0.02 0.15 0.57 -0.75 4.34 4.29 2j1aA1 ARG 754 HB2 -0.02 -0.01 0.20 -0.04 1.90 2.03 2j1aA1 ARG 754 HB3 -0.01 0.00 0.07 -0.04 1.80 1.81 2j1aA1 ARG 754 HG2 -0.00 0.01 0.19 -0.04 1.67 1.83 2j1aA1 ARG 754 HG3 -0.01 -0.01 0.12 -0.04 1.67 1.73 2j1aA1 ARG 754 HD2 -0.00 -0.02 0.05 -0.04 3.22 3.20 2j1aA1 ARG 754 HD3 -0.00 0.00 0.06 -0.04 3.22 3.24 2j1aA1 GLY 755 H -0.00 0.44 0.27 -0.55 8.43 8.59 2j1aA1 GLY 755 HA2 0.06 -0.09 0.35 -0.51 4.01 3.81 2j1aA1 GLY 755 HA3 0.01 0.09 0.28 -0.51 4.01 3.88 2j1aA1 LYS 756 H -0.18 0.42 -0.61 -0.55 8.42 7.50 2j1aA1 LYS 756 HA -0.06 0.14 0.31 -0.75 4.32 3.96 2j1aA1 LYS 756 HB2 -1.04 -0.05 -0.07 -0.04 1.87 0.67 2j1aA1 LYS 756 HB3 -0.49 -0.08 -0.04 -0.04 1.79 1.14 2j1aA1 LYS 756 HG2 -0.20 0.23 -0.23 -0.04 1.46 1.21 2j1aA1 LYS 756 HG3 -0.27 -0.07 -0.06 -0.04 1.46 1.03 2j1aA1 LYS 756 HD2 -0.12 -0.08 -0.02 -0.04 1.69 1.43 2j1aA1 LYS 756 HD3 -0.10 0.06 -0.08 -0.04 1.68 1.53 2j1aA1 LYS 756 HE2 -0.06 -0.06 -0.03 -0.04 2.99 2.81 2j1aA1 LYS 756 HE3 -0.07 0.08 -0.03 -0.04 2.99 2.92 2j1aA1 PHE 757 H -0.14 0.09 -0.25 -0.55 8.34 7.49 2j1aA1 PHE 757 HA -0.11 0.27 0.84 -0.75 4.62 4.86 2j1aA1 PHE 757 HB2 -0.13 -0.11 -0.16 -0.04 3.15 2.71 2j1aA1 PHE 757 HB3 -0.16 0.01 -0.19 -0.04 3.06 2.68 2j1aA1 PHE 757 HD2 0.09 0.03 -0.16 -0.04 7.28 7.19 2j1aA1 PHE 757 HE2 0.06 -0.02 -0.10 -0.04 7.38 7.27 2j1aA1 PHE 757 HZ -0.02 -0.00 -0.08 -0.04 7.32 7.17 2j1aA1 ALA 758 H -0.44 0.18 0.10 -0.55 8.40 7.70 2j1aA1 ALA 758 HA -0.22 0.30 0.63 -0.75 4.34 4.28 2j1aA1 ALA 758 HB3 -0.23 0.01 -0.01 -0.04 1.41 1.14 2j1aA1 THR 759 H -0.18 0.69 0.21 -0.55 8.28 8.45 2j1aA1 THR 759 HA -0.55 0.25 0.64 -0.75 4.39 3.97 2j1aA1 THR 759 HB -0.26 -0.02 0.04 -0.04 4.32 4.04 2j1aA1 THR 759 HG23 -0.89 -0.06 -0.14 -0.04 1.22 0.09 2j1aA1 ALA 760 H 0.32 0.50 0.18 -0.55 8.40 8.85 2j1aA1 ALA 760 HA 0.27 0.10 0.57 -0.75 4.34 4.53 2j1aA1 ALA 760 HB3 0.53 0.02 -0.10 -0.04 1.41 1.82 2j1aA1 ALA 761 H 0.01 0.45 0.10 -0.55 8.40 8.41 2j1aA1 ALA 761 HA 0.22 0.12 0.71 -0.75 4.34 4.64 2j1aA1 ALA 761 HB3 0.02 -0.03 -0.04 -0.04 1.41 1.32 2j1aA1 GLU 762 H -0.00 0.35 0.20 -0.55 8.60 8.60 2j1aA1 GLU 762 HA 0.08 0.26 0.68 -0.75 4.29 4.56 2j1aA1 GLU 762 HB2 -0.01 -0.09 -0.07 -0.04 2.09 1.88 2j1aA1 GLU 762 HB3 0.03 -0.00 -0.14 -0.04 1.99 1.83 2j1aA1 GLU 762 HG2 0.02 0.14 -0.69 -0.04 2.34 1.77 2j1aA1 GLU 762 HG3 0.01 -0.06 -0.33 -0.04 2.34 1.92 2j1aA1 VAL 763 H 0.06 0.78 0.31 -0.55 8.24 8.84 2j1aA1 VAL 763 HA 0.09 0.38 0.90 -0.75 4.13 4.75 2j1aA1 VAL 763 HB 0.06 -0.04 0.07 -0.04 2.12 2.16 2j1aA1 VAL 763 HG13 0.07 -0.00 -0.06 -0.04 0.97 0.93 2j1aA1 VAL 763 HG23 0.24 -0.03 -0.13 -0.04 0.95 0.99 2j1aA1 ASN 764 H 0.06 0.41 0.32 -0.55 8.53 8.77 2j1aA1 ASN 764 HA -0.04 0.08 0.34 -0.75 4.76 4.38 2j1aA1 ASN 764 HB2 -0.13 0.02 0.23 -0.04 2.88 2.95 2j1aA1 ASN 764 HB3 -0.02 0.10 0.04 -0.04 2.79 2.86 2j1aA1 ASN 764 HD21 0.16 -0.02 -0.09 -0.04 7.03 7.04 2j1aA1 ASN 764 HD22 -0.03 0.04 -0.01 -0.04 7.74 7.69 2j1aA1 VAL 765 H -0.25 0.27 0.19 -0.55 8.24 7.91 2j1aA1 VAL 765 HA -0.06 0.27 1.18 -0.75 4.13 4.76 2j1aA1 VAL 765 HB 0.02 0.05 0.08 -0.04 2.12 2.24 2j1aA1 VAL 765 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.75 2j1aA1 VAL 765 HG23 -0.11 -0.01 -0.14 -0.04 0.95 0.66 2j1aA1 HIS 766 H 0.02 0.57 0.39 -0.55 8.41 8.85 2j1aA1 HIS 766 HA -0.05 0.22 0.85 -0.75 4.63 4.89 2j1aA1 HIS 766 HB2 -0.03 -0.05 -0.05 -0.04 3.26 3.09 2j1aA1 HIS 766 HB3 -0.03 0.05 0.03 -0.04 3.20 3.20 2j1aA1 HIS 766 HD2 0.08 -0.01 -0.32 -0.04 6.97 6.67 2j1aA1 HIS 766 HE1 0.03 0.01 -0.12 -0.04 7.75 7.62 2j1aA1 GLY 767 H 0.05 0.23 0.11 -0.55 8.43 8.28 2j1aA1 GLY 767 HA2 0.02 -0.00 0.84 -0.51 4.01 4.36 2j1aA1 GLY 767 HA3 0.04 0.24 0.27 -0.51 4.01 4.05