============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 7 1.000 48.452 26.500 61.040 -99.200 -91.000 HIS 8 0.900 41.380 30.278 57.203 -99.200 -91.000 PHE 10 1.000 51.788 21.635 54.599 -99.200 -91.000 TYR 13 0.840 57.196 26.975 49.982 -99.200 -91.000 HIS 16 0.900 66.391 25.124 44.615 -99.200 -91.000 TRP 20 1.040 53.657 30.639 41.260 -99.200 -91.000 TRP6 20 1.020 52.347 29.156 42.542 -99.200 -91.000 TYR 40 0.840 60.486 22.752 56.763 -99.200 -91.000 TYR 43 0.840 52.810 28.221 62.250 -99.200 -91.000 PHE 44 1.000 60.432 19.970 61.130 -99.200 -91.000 PHE 57 1.000 54.494 21.234 58.937 -99.200 -91.000 TYR 62 0.840 38.103 23.198 54.547 -99.200 -91.000 PHE 66 1.000 51.064 18.125 49.543 -99.200 -91.000 PHE 72 1.000 56.750 18.901 46.897 -99.200 -91.000 TRP 77 1.040 56.152 12.125 46.730 -99.200 -91.000 TRP6 77 1.020 54.080 13.221 46.604 -99.200 -91.000 HIS 79 0.900 62.501 14.310 53.648 -99.200 -91.000 TYR 80 0.840 55.396 16.504 52.278 -99.200 -91.000 PHE 82 1.000 54.994 10.397 57.175 -99.200 -91.000 TYR 83 0.840 49.309 12.135 55.769 -99.200 -91.000 PHE 84 1.000 49.925 12.974 50.629 -99.200 -91.000 HIS 86 0.900 50.882 3.167 54.999 -99.200 -91.000 HIS 87 0.900 47.144 9.124 56.200 -99.200 -91.000 HIS 89 0.900 38.541 17.089 52.363 -99.200 -91.000 PHE 100 1.000 53.581 10.969 33.541 -99.200 -91.000 TYR 101 0.840 62.011 11.795 30.677 -99.200 -91.000 TYR 107 0.840 58.767 9.353 45.178 -99.200 -91.000 HIS 108 0.900 54.101 2.166 42.678 -99.200 -91.000 TYR 119 0.840 48.411 18.328 36.265 -99.200 -91.000 TRP 122 1.040 52.400 29.715 36.713 -99.200 -91.000 TRP6 122 1.020 51.018 31.388 37.620 -99.200 -91.000 PHE 132 1.000 46.970 28.625 39.055 -99.200 -91.000 TRP 133 1.040 46.009 33.937 39.973 -99.200 -91.000 TRP6 133 1.020 47.401 32.824 41.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j67A1 LEU 628 HA 0.08 -0.08 0.24 -0.75 4.35 3.83 2j67A1 LEU 628 HB2 0.05 -0.04 0.06 -0.04 1.64 1.67 2j67A1 LEU 628 HB3 0.04 -0.05 0.05 -0.04 1.64 1.65 2j67A1 LEU 628 HG 0.03 0.10 -0.19 -0.04 1.64 1.54 2j67A1 LEU 628 HD13 0.05 -0.05 0.04 -0.04 0.93 0.93 2j67A1 LEU 628 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 2j67A1 LYS 629 H 0.06 0.05 0.10 -0.55 8.42 8.08 2j67A1 LYS 629 HA 0.05 0.07 0.32 -0.75 4.32 4.00 2j67A1 LYS 629 HB2 0.04 0.00 0.11 -0.04 1.87 1.99 2j67A1 LYS 629 HB3 0.05 -0.07 -0.02 -0.04 1.79 1.71 2j67A1 LYS 629 HG2 0.04 0.11 0.01 -0.04 1.46 1.58 2j67A1 LYS 629 HG3 0.04 -0.08 0.14 -0.04 1.46 1.51 2j67A1 LYS 629 HD2 0.04 -0.11 -0.10 -0.04 1.69 1.48 2j67A1 LYS 629 HD3 0.04 0.17 -0.11 -0.04 1.68 1.74 2j67A1 LYS 629 HE2 0.03 -0.09 0.01 -0.04 2.99 2.90 2j67A1 LYS 629 HE3 -0.04 -0.10 0.02 -0.04 2.99 2.83 2j67A1 ARG 630 H 0.03 0.23 0.17 -0.55 8.46 8.34 2j67A1 ARG 630 HA 0.01 0.16 0.88 -0.75 4.34 4.63 2j67A1 ARG 630 HB2 0.01 0.02 0.02 -0.04 1.90 1.92 2j67A1 ARG 630 HB3 0.00 -0.09 0.06 -0.04 1.80 1.73 2j67A1 ARG 630 HG2 0.01 0.01 -0.06 -0.04 1.67 1.59 2j67A1 ARG 630 HG3 0.03 0.14 -0.18 -0.04 1.67 1.61 2j67A1 ARG 630 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.12 2j67A1 ARG 630 HD3 0.02 0.01 -0.02 -0.04 3.22 3.18 2j67A1 ASN 631 H -0.01 0.10 0.10 -0.55 8.53 8.17 2j67A1 ASN 631 HA -0.04 0.00 0.29 -0.75 4.76 4.26 2j67A1 ASN 631 HB2 -0.02 0.06 -0.09 -0.04 2.88 2.80 2j67A1 ASN 631 HB3 -0.04 0.00 0.11 -0.04 2.79 2.82 2j67A1 ASN 631 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.94 2j67A1 ASN 631 HD22 -0.01 0.02 -0.08 -0.04 7.74 7.63 2j67A1 VAL 632 H -0.04 0.05 -0.27 -0.55 8.24 7.42 2j67A1 VAL 632 HA -0.03 0.17 0.50 -0.75 4.13 4.02 2j67A1 VAL 632 HB -0.04 -0.08 0.00 -0.04 2.12 1.96 2j67A1 VAL 632 HG13 -0.03 -0.00 -0.24 -0.04 0.97 0.65 2j67A1 VAL 632 HG23 0.04 0.02 -0.26 -0.04 0.95 0.70 2j67A1 ARG 633 H -0.17 0.58 0.39 -0.55 8.46 8.70 2j67A1 ARG 633 HA -0.31 0.16 0.91 -0.75 4.34 4.35 2j67A1 ARG 633 HB2 -1.11 0.02 0.02 -0.04 1.90 0.79 2j67A1 ARG 633 HB3 -0.70 -0.06 0.09 -0.04 1.80 1.09 2j67A1 ARG 633 HG2 -0.22 -0.03 -0.22 -0.04 1.67 1.16 2j67A1 ARG 633 HG3 -0.20 0.22 -0.07 -0.04 1.67 1.58 2j67A1 ARG 633 HD2 -0.18 -0.00 -0.01 -0.04 3.22 2.98 2j67A1 ARG 633 HD3 -0.24 -0.04 -0.02 -0.04 3.22 2.88 2j67A1 PHE 634 H -0.07 0.39 0.22 -0.55 8.34 8.32 2j67A1 PHE 634 HA 0.01 0.12 0.79 -0.75 4.62 4.79 2j67A1 PHE 634 HB2 0.02 0.02 -0.06 -0.04 3.15 3.09 2j67A1 PHE 634 HB3 0.05 0.02 -0.04 -0.04 3.06 3.05 2j67A1 PHE 634 HD2 -0.06 0.05 -0.31 -0.04 7.28 6.92 2j67A1 PHE 634 HE2 -0.35 0.01 -0.13 -0.04 7.38 6.88 2j67A1 PHE 634 HZ -1.12 -0.01 -0.08 -0.04 7.32 6.07 2j67A1 HIS 635 H 0.37 0.33 0.33 -0.55 8.41 8.90 2j67A1 HIS 635 HA 0.14 0.06 0.76 -0.75 4.63 4.83 2j67A1 HIS 635 HB2 0.09 0.05 0.15 -0.04 3.26 3.52 2j67A1 HIS 635 HB3 0.10 0.03 0.05 -0.04 3.20 3.34 2j67A1 HIS 635 HD2 -0.01 0.04 0.03 -0.04 6.97 6.99 2j67A1 HIS 635 HE1 0.00 0.18 0.10 -0.04 7.75 7.99 2j67A1 ALA 636 H 0.25 0.32 0.11 -0.55 8.40 8.53 2j67A1 ALA 636 HA 0.15 0.42 0.95 -0.75 4.34 5.11 2j67A1 ALA 636 HB3 0.10 0.00 -0.16 -0.04 1.41 1.31 2j67A1 PHE 637 H 0.17 0.79 0.45 -0.55 8.34 9.20 2j67A1 PHE 637 HA -0.15 0.21 0.92 -0.75 4.62 4.85 2j67A1 PHE 637 HB2 -0.07 0.14 0.04 -0.04 3.15 3.22 2j67A1 PHE 637 HB3 -0.03 0.08 0.14 -0.04 3.06 3.21 2j67A1 PHE 637 HD2 -0.14 0.15 -0.13 -0.04 7.28 7.12 2j67A1 PHE 637 HE2 -0.05 -0.08 -0.13 -0.04 7.38 7.08 2j67A1 PHE 637 HZ 0.36 -0.07 -0.11 -0.04 7.32 7.46 2j67A1 ILE 638 H -0.07 0.56 0.24 -0.55 8.25 8.44 2j67A1 ILE 638 HA -0.41 0.26 1.05 -0.75 4.18 4.33 2j67A1 ILE 638 HB -0.02 -0.07 0.07 -0.04 1.89 1.83 2j67A1 ILE 638 HG12 -0.07 0.07 -0.16 -0.04 1.49 1.28 2j67A1 ILE 638 HG13 -0.05 -0.01 -0.40 -0.04 1.21 0.71 2j67A1 ILE 638 HG23 -0.08 -0.02 -0.15 -0.04 0.93 0.64 2j67A1 ILE 638 HD13 -0.07 -0.00 -0.15 -0.04 0.88 0.62 2j67A1 SER 639 H -0.73 0.80 0.31 -0.55 8.46 8.30 2j67A1 SER 639 HA -0.18 0.07 0.89 -0.75 4.49 4.52 2j67A1 SER 639 HB2 -1.06 0.05 -0.04 -0.04 3.95 2.87 2j67A1 SER 639 HB3 -0.87 -0.01 0.14 -0.04 3.93 3.16 2j67A1 TYR 640 H -0.04 0.29 0.20 -0.55 8.29 8.18 2j67A1 TYR 640 HA 0.01 0.14 0.76 -0.75 4.56 4.71 2j67A1 TYR 640 HB2 0.06 0.02 -0.04 -0.04 3.06 3.06 2j67A1 TYR 640 HB3 -0.02 0.11 -0.28 -0.04 2.98 2.74 2j67A1 TYR 640 HD2 -0.00 0.08 -0.55 -0.04 7.15 6.64 2j67A1 TYR 640 HE2 0.02 0.03 -0.07 -0.04 6.85 6.79 2j67A1 SER 641 H 0.43 0.18 0.13 -0.55 8.46 8.66 2j67A1 SER 641 HA 0.10 0.16 0.74 -0.75 4.49 4.73 2j67A1 SER 641 HB2 0.24 0.10 -0.11 -0.04 3.95 4.14 2j67A1 SER 641 HB3 0.24 -0.01 0.04 -0.04 3.93 4.16 2j67A1 GLU 642 H -0.06 0.25 0.13 -0.55 8.60 8.38 2j67A1 GLU 642 HA 0.15 0.10 0.34 -0.75 4.29 4.12 2j67A1 GLU 642 HB2 -0.07 0.06 0.13 -0.04 2.09 2.17 2j67A1 GLU 642 HB3 -0.16 0.02 0.10 -0.04 1.99 1.91 2j67A1 GLU 642 HG2 -0.04 0.06 0.02 -0.04 2.34 2.34 2j67A1 GLU 642 HG3 -0.03 -0.01 -0.05 -0.04 2.34 2.21 2j67A1 HIS 643 H -0.01 0.04 -0.38 -0.55 8.41 7.52 2j67A1 HIS 643 HA 0.06 0.14 0.44 -0.75 4.63 4.52 2j67A1 HIS 643 HB2 0.06 -0.08 -0.01 -0.04 3.26 3.20 2j67A1 HIS 643 HB3 0.04 0.06 0.07 -0.04 3.20 3.33 2j67A1 HIS 643 HD2 0.04 -0.03 -0.00 -0.04 6.97 6.94 2j67A1 HIS 643 HE1 0.03 0.05 -0.01 -0.04 7.75 7.77 2j67A1 ASP 644 H 0.22 0.69 -0.40 -0.55 8.40 8.35 2j67A1 ASP 644 HA 0.09 0.17 0.79 -0.75 4.63 4.92 2j67A1 ASP 644 HB2 0.18 0.09 0.05 -0.04 2.71 2.99 2j67A1 ASP 644 HB3 0.03 -0.01 0.13 -0.04 2.70 2.81 2j67A1 SER 645 H 0.17 0.52 -0.31 -0.55 8.46 8.29 2j67A1 SER 645 HA 0.08 0.02 0.37 -0.75 4.49 4.20 2j67A1 SER 645 HB2 0.10 0.18 0.14 -0.04 3.95 4.34 2j67A1 SER 645 HB3 0.07 0.01 -0.17 -0.04 3.93 3.79 2j67A1 LEU 646 H 0.07 0.20 -0.22 -0.55 8.37 7.87 2j67A1 LEU 646 HA 0.00 0.10 0.29 -0.75 4.35 3.99 2j67A1 LEU 646 HB2 0.05 0.02 0.09 -0.04 1.64 1.76 2j67A1 LEU 646 HB3 0.05 0.05 0.02 -0.04 1.64 1.73 2j67A1 LEU 646 HG 0.01 -0.00 0.06 -0.04 1.64 1.66 2j67A1 LEU 646 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 2j67A1 LEU 646 HD23 0.03 0.02 -0.01 -0.04 0.89 0.88 2j67A1 TRP 647 H 0.16 0.16 -0.27 -0.55 7.97 7.47 2j67A1 TRP 647 HA -0.17 0.09 0.22 -0.75 4.62 4.00 2j67A1 TRP 647 HB2 -0.26 0.00 0.05 -0.04 3.23 2.99 2j67A1 TRP 647 HB3 -0.24 0.09 0.08 -0.04 3.23 3.12 2j67A1 TRP 647 HD1 -0.71 0.02 -0.02 -0.04 7.22 6.47 2j67A1 TRP 647 HE1 -3.28 0.06 -0.04 -0.04 10.20 6.90 2j67A1 TRP 647 HE3 -0.25 0.03 -0.21 -0.04 7.59 7.11 2j67A1 TRP 647 HZ2 -0.57 0.06 -0.09 -0.04 7.44 6.79 2j67A1 TRP 647 HZ3 -0.14 0.00 -0.10 -0.04 7.13 6.86 2j67A1 TRP 647 HH2 0.06 0.06 -0.10 -0.04 7.19 7.16 2j67A1 VAL 648 H 0.04 0.38 -0.19 -0.55 8.24 7.92 2j67A1 VAL 648 HA -0.37 -0.01 0.36 -0.75 4.13 3.36 2j67A1 VAL 648 HB -0.48 0.03 0.10 -0.04 2.12 1.73 2j67A1 VAL 648 HG13 -0.67 0.00 -0.20 -0.04 0.97 0.06 2j67A1 VAL 648 HG23 -0.26 0.03 -0.07 -0.04 0.95 0.60 2j67A1 LYS 649 H -0.16 0.71 -0.07 -0.55 8.42 8.35 2j67A1 LYS 649 HA -0.18 0.08 0.57 -0.75 4.32 4.04 2j67A1 LYS 649 HB2 -0.07 0.11 0.09 -0.04 1.87 1.96 2j67A1 LYS 649 HB3 -0.07 0.02 -0.01 -0.04 1.79 1.69 2j67A1 LYS 649 HG2 -0.06 0.04 -0.01 -0.04 1.46 1.38 2j67A1 LYS 649 HG3 -0.13 -0.08 -0.12 -0.04 1.46 1.10 2j67A1 LYS 649 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.61 2j67A1 LYS 649 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 2j67A1 LYS 649 HE2 0.07 -0.02 -0.05 -0.04 2.99 2.95 2j67A1 LYS 649 HE3 0.09 -0.04 -0.03 -0.04 2.99 2.97 2j67A1 ASN 650 H -0.15 0.60 0.03 -0.55 8.53 8.47 2j67A1 ASN 650 HA -0.12 0.16 0.80 -0.75 4.76 4.84 2j67A1 ASN 650 HB2 -0.08 0.15 0.06 -0.04 2.88 2.96 2j67A1 ASN 650 HB3 -0.06 -0.04 -0.01 -0.04 2.79 2.64 2j67A1 ASN 650 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.94 2j67A1 ASN 650 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.65 2j67A1 GLU 651 H -0.45 0.36 -0.18 -0.55 8.60 7.78 2j67A1 GLU 651 HA -0.26 0.18 0.86 -0.75 4.29 4.32 2j67A1 GLU 651 HB2 -1.48 0.13 0.21 -0.04 2.09 0.91 2j67A1 GLU 651 HB3 -0.28 -0.02 -0.02 -0.04 1.99 1.63 2j67A1 GLU 651 HG2 -0.17 -0.06 -0.20 -0.04 2.34 1.87 2j67A1 GLU 651 HG3 -0.16 -0.05 -0.03 -0.04 2.34 2.06 2j67A1 LEU 652 H -1.07 0.38 0.18 -0.55 8.37 7.31 2j67A1 LEU 652 HA -0.18 0.03 0.29 -0.75 4.35 3.74 2j67A1 LEU 652 HB2 -1.24 -0.06 0.06 -0.04 1.64 0.36 2j67A1 LEU 652 HB3 -0.55 0.10 0.22 -0.04 1.64 1.37 2j67A1 LEU 652 HG -0.12 0.03 -0.30 -0.04 1.64 1.21 2j67A1 LEU 652 HD13 0.19 0.00 -0.07 -0.04 0.93 1.01 2j67A1 LEU 652 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.80 2j67A1 ILE 653 H -0.30 0.64 0.08 -0.55 8.25 8.12 2j67A1 ILE 653 HA -0.14 -0.00 0.43 -0.75 4.18 3.71 2j67A1 ILE 653 HB -0.16 0.12 0.12 -0.04 1.89 1.93 2j67A1 ILE 653 HG12 -0.09 -0.02 -0.06 -0.04 1.49 1.28 2j67A1 ILE 653 HG13 -0.18 0.00 -0.03 -0.04 1.21 0.96 2j67A1 ILE 653 HG23 -0.08 -0.00 -0.14 -0.04 0.93 0.67 2j67A1 ILE 653 HD13 -0.08 -0.02 -0.09 -0.04 0.88 0.64 2j67A1 PRO 654 HA -0.15 0.05 0.42 -0.51 4.44 4.25 2j67A1 PRO 654 HB2 -0.26 0.09 -0.12 -0.04 2.28 1.95 2j67A1 PRO 654 HB3 -0.16 -0.02 -0.02 -0.04 2.02 1.78 2j67A1 PRO 654 HG2 -0.18 0.14 -0.22 -0.04 2.03 1.72 2j67A1 PRO 654 HG3 -0.14 -0.00 -0.00 -0.04 2.03 1.84 2j67A1 PRO 654 HD2 -0.29 -0.07 -0.75 -0.04 3.68 2.53 2j67A1 PRO 654 HD3 -0.19 0.23 -0.06 -0.04 3.65 3.59 2j67A1 ASN 655 H -0.41 0.42 -0.41 -0.55 8.53 7.57 2j67A1 ASN 655 HA -0.35 0.06 0.37 -0.75 4.76 4.08 2j67A1 ASN 655 HB2 -0.82 0.09 0.06 -0.04 2.88 2.17 2j67A1 ASN 655 HB3 -0.58 -0.06 -0.03 -0.04 2.79 2.08 2j67A1 ASN 655 HD21 -0.89 -0.13 -0.03 -0.04 7.03 5.94 2j67A1 ASN 655 HD22 -0.94 0.86 0.08 -0.04 7.74 7.70 2j67A1 LEU 656 H -0.17 0.42 -0.16 -0.55 8.37 7.92 2j67A1 LEU 656 HA -0.05 0.06 0.54 -0.75 4.35 4.14 2j67A1 LEU 656 HB2 -0.07 0.05 0.10 -0.04 1.64 1.68 2j67A1 LEU 656 HB3 -0.03 -0.05 -0.05 -0.04 1.64 1.46 2j67A1 LEU 656 HG -0.04 0.19 -0.02 -0.04 1.64 1.73 2j67A1 LEU 656 HD13 -0.01 -0.04 -0.15 -0.04 0.93 0.69 2j67A1 LEU 656 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 2j67A1 GLU 657 H -0.11 0.61 -0.07 -0.55 8.60 8.49 2j67A1 GLU 657 HA -0.08 0.14 0.37 -0.75 4.29 3.97 2j67A1 GLU 657 HB2 -0.09 0.07 0.08 -0.04 2.09 2.10 2j67A1 GLU 657 HB3 -0.07 -0.03 0.17 -0.04 1.99 2.02 2j67A1 GLU 657 HG2 -0.05 0.06 0.01 -0.04 2.34 2.32 2j67A1 GLU 657 HG3 -0.07 -0.05 -0.00 -0.04 2.34 2.18 2j67A1 LYS 658 H -0.10 0.25 -1.50 -0.55 8.42 6.52 2j67A1 LYS 658 HA -0.07 0.06 0.66 -0.75 4.32 4.22 2j67A1 LYS 658 HB2 -0.10 0.34 0.05 -0.04 1.87 2.12 2j67A1 LYS 658 HB3 -0.07 -0.12 0.18 -0.04 1.79 1.74 2j67A1 LYS 658 HG2 -0.09 -0.09 0.04 -0.04 1.46 1.28 2j67A1 LYS 658 HG3 -0.13 0.18 -0.19 -0.04 1.46 1.28 2j67A1 LYS 658 HD2 -0.20 0.04 0.01 -0.04 1.69 1.50 2j67A1 LYS 658 HD3 -0.11 -0.08 0.01 -0.04 1.68 1.46 2j67A1 LYS 658 HE2 -0.10 -0.04 -0.03 -0.04 2.99 2.77 2j67A1 LYS 658 HE3 -0.17 0.07 -0.13 -0.04 2.99 2.72 2j67A1 GLU 659 H -0.07 0.49 0.04 -0.55 8.60 8.51 2j67A1 GLU 659 HA -0.05 0.03 -0.24 -0.75 4.29 3.28 2j67A1 GLU 659 HB2 -0.10 -0.02 0.15 -0.04 2.09 2.08 2j67A1 GLU 659 HB3 -0.05 -0.03 0.03 -0.04 1.99 1.90 2j67A1 GLU 659 HG2 -0.04 -0.03 0.07 -0.04 2.34 2.31 2j67A1 GLU 659 HG3 -0.04 0.12 0.27 -0.04 2.34 2.65 2j67A1 ASP 660 H -0.05 0.08 -0.10 -0.55 8.40 7.78 2j67A1 ASP 660 HA -0.06 0.26 0.00 -0.75 4.63 4.09 2j67A1 ASP 660 HB2 -0.04 -0.01 0.15 -0.04 2.71 2.77 2j67A1 ASP 660 HB3 -0.05 0.04 0.11 -0.04 2.70 2.76 2j67A1 SER 662 HA 0.00 -0.04 0.22 -0.75 4.49 3.92 2j67A1 SER 662 HB2 -0.00 -0.01 0.01 -0.04 3.95 3.91 2j67A1 SER 662 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.86 2j67A1 ILE 663 H -0.09 0.30 -0.02 -0.55 8.25 7.89 2j67A1 ILE 663 HA -0.56 0.03 0.63 -0.75 4.18 3.53 2j67A1 ILE 663 HB -0.12 0.02 0.00 -0.04 1.89 1.75 2j67A1 ILE 663 HG12 -0.18 0.25 0.13 -0.04 1.49 1.65 2j67A1 ILE 663 HG13 -0.17 0.04 0.06 -0.04 1.21 1.09 2j67A1 ILE 663 HG23 -0.19 -0.03 -0.20 -0.04 0.93 0.47 2j67A1 ILE 663 HD13 -0.55 -0.01 -0.05 -0.04 0.88 0.22 2j67A1 LEU 664 H 0.37 0.09 0.24 -0.55 8.37 8.52 2j67A1 LEU 664 HA 0.18 0.16 0.64 -0.75 4.35 4.57 2j67A1 LEU 664 HB2 0.32 -0.20 0.27 -0.04 1.64 2.00 2j67A1 LEU 664 HB3 0.24 0.07 0.08 -0.04 1.64 1.99 2j67A1 LEU 664 HG 0.21 0.18 -0.02 -0.04 1.64 1.97 2j67A1 LEU 664 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2j67A1 LEU 664 HD23 0.09 0.00 -0.10 -0.04 0.89 0.84 2j67A1 ILE 665 H 0.20 0.25 0.19 -0.55 8.25 8.34 2j67A1 ILE 665 HA 0.11 0.26 0.86 -0.75 4.18 4.66 2j67A1 ILE 665 HB 0.06 -0.02 0.07 -0.04 1.89 1.97 2j67A1 ILE 665 HG12 0.06 0.02 -0.35 -0.04 1.49 1.19 2j67A1 ILE 665 HG13 0.04 0.12 -0.28 -0.04 1.21 1.05 2j67A1 ILE 665 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.68 2j67A1 ILE 665 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 2j67A1 CYS 666 H -0.15 0.73 0.41 -0.55 8.50 8.95 2j67A1 CYS 666 HA -0.52 0.12 0.88 -0.75 4.58 4.31 2j67A1 CYS 666 HB2 -2.62 0.06 -0.02 -0.04 2.97 0.35 2j67A1 CYS 666 HB3 -0.44 0.03 0.16 -0.04 2.97 2.68 2j67A1 LEU 667 H 0.09 0.31 0.19 -0.55 8.37 8.41 2j67A1 LEU 667 HA 0.10 0.25 0.90 -0.75 4.35 4.85 2j67A1 LEU 667 HB2 0.07 0.10 0.02 -0.04 1.64 1.79 2j67A1 LEU 667 HB3 0.09 -0.22 -0.06 -0.04 1.64 1.41 2j67A1 LEU 667 HG 0.24 -0.06 -0.01 -0.04 1.64 1.76 2j67A1 LEU 667 HD13 0.09 0.05 -0.12 -0.04 0.93 0.92 2j67A1 LEU 667 HD23 0.05 0.03 -0.09 -0.04 0.89 0.84 2j67A1 TYR 668 H 0.12 0.28 0.18 -0.55 8.29 8.32 2j67A1 TYR 668 HA -0.23 0.07 0.39 -0.75 4.56 4.03 2j67A1 TYR 668 HB2 0.08 0.06 0.12 -0.04 3.06 3.27 2j67A1 TYR 668 HB3 -0.04 -0.01 0.21 -0.04 2.98 3.10 2j67A1 TYR 668 HD2 0.23 -0.02 -0.05 -0.04 7.15 7.28 2j67A1 TYR 668 HE2 -0.46 0.00 -0.02 -0.04 6.85 6.33 2j67A1 GLU 669 H 0.12 0.07 -0.17 -0.55 8.60 8.07 2j67A1 GLU 669 HA -0.16 0.08 0.28 -0.75 4.29 3.73 2j67A1 GLU 669 HB2 0.00 0.06 0.07 -0.04 2.09 2.18 2j67A1 GLU 669 HB3 0.09 -0.05 0.09 -0.04 1.99 2.07 2j67A1 GLU 669 HG2 0.09 -0.10 -0.01 -0.04 2.34 2.27 2j67A1 GLU 669 HG3 0.00 0.11 -0.16 -0.04 2.34 2.25 2j67A1 SER 670 H -0.07 0.13 -0.37 -0.55 8.46 7.61 2j67A1 SER 670 HA -0.19 0.25 0.91 -0.75 4.49 4.71 2j67A1 SER 670 HB2 -0.54 0.05 0.08 -0.04 3.95 3.49 2j67A1 SER 670 HB3 -0.17 -0.01 0.01 -0.04 3.93 3.71 2j67A1 TYR 671 H -0.01 0.22 0.03 -0.55 8.29 7.98 2j67A1 TYR 671 HA 0.06 0.28 0.98 -0.75 4.56 5.12 2j67A1 TYR 671 HB2 -0.06 -0.05 -0.03 -0.04 3.06 2.87 2j67A1 TYR 671 HB3 0.16 -0.02 0.06 -0.04 2.98 3.15 2j67A1 TYR 671 HD2 -0.03 -0.14 0.05 -0.04 7.15 6.98 2j67A1 TYR 671 HE2 0.09 0.07 0.03 -0.04 6.85 7.00 2j67A1 PHE 672 H 0.13 0.46 0.10 -0.55 8.34 8.47 2j67A1 PHE 672 HA 0.22 -0.04 0.56 -0.75 4.62 4.61 2j67A1 PHE 672 HB2 -0.29 -0.02 0.16 -0.04 3.15 2.96 2j67A1 PHE 672 HB3 -0.34 0.04 0.08 -0.04 3.06 2.80 2j67A1 PHE 672 HD2 0.17 -0.02 -0.20 -0.04 7.28 7.19 2j67A1 PHE 672 HE2 -0.00 0.00 -0.05 -0.04 7.38 7.29 2j67A1 PHE 672 HZ -0.04 -0.10 -0.03 -0.04 7.32 7.10 2j67A1 ASP 673 H -0.43 0.12 0.18 -0.55 8.40 7.73 2j67A1 ASP 673 HA -0.02 0.23 0.80 -0.75 4.63 4.89 2j67A1 ASP 673 HB2 -0.03 0.17 0.03 -0.04 2.71 2.83 2j67A1 ASP 673 HB3 -0.18 -0.06 0.19 -0.04 2.70 2.61 2j67A1 PRO 674 HA 0.08 0.16 0.41 -0.51 4.44 4.58 2j67A1 PRO 674 HB2 0.05 0.02 -0.02 -0.04 2.28 2.29 2j67A1 PRO 674 HB3 0.14 0.00 0.08 -0.04 2.02 2.20 2j67A1 PRO 674 HG2 0.05 0.04 0.04 -0.04 2.03 2.12 2j67A1 PRO 674 HG3 0.16 0.05 -0.01 -0.04 2.03 2.19 2j67A1 PRO 674 HD2 0.02 0.05 0.15 -0.04 3.68 3.86 2j67A1 PRO 674 HD3 0.07 0.34 0.20 -0.04 3.65 4.22 2j67A1 GLY 675 H -0.04 0.06 -0.36 -0.55 8.43 7.55 2j67A1 GLY 675 HA2 -0.03 0.07 0.57 -0.51 4.01 4.11 2j67A1 GLY 675 HA3 -0.04 -0.01 0.24 -0.51 4.01 3.69 2j67A1 LYS 676 H -0.15 0.47 -0.25 -0.55 8.42 7.92 2j67A1 LYS 676 HA -0.10 0.16 0.86 -0.75 4.32 4.48 2j67A1 LYS 676 HB2 -0.29 0.07 -0.05 -0.04 1.87 1.55 2j67A1 LYS 676 HB3 -0.17 -0.14 0.07 -0.04 1.79 1.52 2j67A1 LYS 676 HG2 -0.11 0.03 -0.07 -0.04 1.46 1.27 2j67A1 LYS 676 HG3 -0.13 -0.06 -0.12 -0.04 1.46 1.10 2j67A1 LYS 676 HD2 -0.25 -0.02 -0.04 -0.04 1.69 1.34 2j67A1 LYS 676 HD3 -0.16 -0.02 -0.12 -0.04 1.68 1.34 2j67A1 LYS 676 HE2 -0.08 0.01 -0.05 -0.04 2.99 2.83 2j67A1 LYS 676 HE3 -0.08 -0.01 -0.03 -0.04 2.99 2.82 2j67A1 SER 677 H -0.12 0.08 0.12 -0.55 8.46 8.00 2j67A1 SER 677 HA -0.07 0.19 0.44 -0.75 4.49 4.30 2j67A1 SER 677 HB2 -0.09 -0.00 0.14 -0.04 3.95 3.96 2j67A1 SER 677 HB3 -0.08 0.12 0.12 -0.04 3.93 4.05 2j67A1 ILE 678 H -0.03 0.19 0.20 -0.55 8.25 8.05 2j67A1 ILE 678 HA 0.21 0.13 0.35 -0.75 4.18 4.11 2j67A1 ILE 678 HB -0.05 -0.05 0.18 -0.04 1.89 1.93 2j67A1 ILE 678 HG12 0.19 0.04 0.07 -0.04 1.49 1.75 2j67A1 ILE 678 HG13 0.12 0.00 0.14 -0.04 1.21 1.43 2j67A1 ILE 678 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.80 2j67A1 ILE 678 HD13 -0.04 0.01 0.05 -0.04 0.88 0.87 2j67A1 SER 679 H -0.22 0.09 -0.07 -0.55 8.46 7.72 2j67A1 SER 679 HA -0.33 0.12 0.44 -0.75 4.49 3.97 2j67A1 SER 679 HB2 -0.38 -0.02 -0.01 -0.04 3.95 3.51 2j67A1 SER 679 HB3 -1.00 0.07 -0.02 -0.04 3.93 2.94 2j67A1 GLU 680 H -0.19 0.06 -0.41 -0.55 8.60 7.52 2j67A1 GLU 680 HA -0.10 0.09 0.43 -0.75 4.29 3.96 2j67A1 GLU 680 HB2 -0.17 0.01 0.11 -0.04 2.09 2.00 2j67A1 GLU 680 HB3 -0.15 0.07 -0.01 -0.04 1.99 1.86 2j67A1 GLU 680 HG2 -0.07 0.08 0.03 -0.04 2.34 2.33 2j67A1 GLU 680 HG3 -0.09 -0.05 -0.01 -0.04 2.34 2.15 2j67A1 ASN 681 H -0.36 0.54 -0.14 -0.55 8.53 8.03 2j67A1 ASN 681 HA -0.59 0.05 0.50 -0.75 4.76 3.96 2j67A1 ASN 681 HB2 -0.61 0.17 0.18 -0.04 2.88 2.58 2j67A1 ASN 681 HB3 -0.90 -0.06 -0.01 -0.04 2.79 1.78 2j67A1 ASN 681 HD21 -0.84 0.48 0.04 -0.04 7.03 6.67 2j67A1 ASN 681 HD22 -0.88 0.13 -0.24 -0.04 7.74 6.71 2j67A1 ILE 682 H -0.27 0.46 -0.12 -0.55 8.25 7.77 2j67A1 ILE 682 HA -0.36 -0.02 0.26 -0.75 4.18 3.30 2j67A1 ILE 682 HB 0.08 0.05 0.15 -0.04 1.89 2.13 2j67A1 ILE 682 HG12 -0.01 -0.06 -0.02 -0.04 1.49 1.36 2j67A1 ILE 682 HG13 -0.01 0.02 0.03 -0.04 1.21 1.21 2j67A1 ILE 682 HG23 -0.06 0.00 -0.12 -0.04 0.93 0.71 2j67A1 ILE 682 HD13 -0.26 -0.01 -0.09 -0.04 0.88 0.47 2j67A1 VAL 683 H -0.06 0.57 -0.14 -0.55 8.24 8.06 2j67A1 VAL 683 HA -0.30 0.00 0.45 -0.75 4.13 3.53 2j67A1 VAL 683 HB -0.03 0.07 0.16 -0.04 2.12 2.28 2j67A1 VAL 683 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.83 2j67A1 VAL 683 HG23 0.31 0.03 0.04 -0.04 0.95 1.28 2j67A1 SER 684 H -0.25 0.60 -0.15 -0.55 8.46 8.11 2j67A1 SER 684 HA -0.07 0.00 0.37 -0.75 4.49 4.03 2j67A1 SER 684 HB2 -0.28 0.07 0.14 -0.04 3.95 3.84 2j67A1 SER 684 HB3 -0.05 -0.03 0.00 -0.04 3.93 3.81 2j67A1 PHE 685 H -0.47 0.60 -0.14 -0.55 8.34 7.78 2j67A1 PHE 685 HA -0.37 -0.01 0.23 -0.75 4.62 3.71 2j67A1 PHE 685 HB2 -0.75 0.15 0.09 -0.04 3.15 2.60 2j67A1 PHE 685 HB3 -2.24 -0.08 -0.10 -0.04 3.06 0.59 2j67A1 PHE 685 HD2 -0.18 -0.00 -0.12 -0.04 7.28 6.93 2j67A1 PHE 685 HE2 0.24 0.03 -0.22 -0.04 7.38 7.39 2j67A1 PHE 685 HZ 0.29 -0.04 -0.10 -0.04 7.32 7.42 2j67A1 ILE 686 H -0.17 0.44 -0.18 -0.55 8.25 7.78 2j67A1 ILE 686 HA 0.15 0.03 0.35 -0.75 4.18 3.95 2j67A1 ILE 686 HB -0.33 0.06 0.09 -0.04 1.89 1.66 2j67A1 ILE 686 HG12 0.40 -0.05 -0.06 -0.04 1.49 1.74 2j67A1 ILE 686 HG13 0.06 -0.02 -0.00 -0.04 1.21 1.20 2j67A1 ILE 686 HG23 0.10 -0.00 -0.15 -0.04 0.93 0.84 2j67A1 ILE 686 HD13 -0.46 -0.02 -0.08 -0.04 0.88 0.28 2j67A1 GLU 687 H -0.07 0.56 -0.04 -0.55 8.60 8.51 2j67A1 GLU 687 HA 0.03 0.11 0.31 -0.75 4.29 3.99 2j67A1 GLU 687 HB2 -0.01 0.06 0.05 -0.04 2.09 2.15 2j67A1 GLU 687 HB3 0.02 -0.06 0.04 -0.04 1.99 1.96 2j67A1 GLU 687 HG2 0.05 0.02 -0.04 -0.04 2.34 2.33 2j67A1 GLU 687 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.27 2j67A1 LYS 688 H 0.04 0.60 -0.21 -0.55 8.42 8.29 2j67A1 LYS 688 HA 0.03 0.25 0.67 -0.75 4.32 4.51 2j67A1 LYS 688 HB2 0.16 0.15 0.08 -0.04 1.87 2.22 2j67A1 LYS 688 HB3 0.05 -0.25 0.29 -0.04 1.79 1.85 2j67A1 LYS 688 HG2 -0.01 0.19 0.07 -0.04 1.46 1.67 2j67A1 LYS 688 HG3 0.01 -0.07 0.02 -0.04 1.46 1.39 2j67A1 LYS 688 HD2 0.06 -0.05 -0.03 -0.04 1.69 1.63 2j67A1 LYS 688 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.62 2j67A1 LYS 688 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 2j67A1 LYS 688 HE3 -0.03 0.03 0.02 -0.04 2.99 2.97 2j67A1 SER 689 H 0.10 0.42 -0.64 -0.55 8.46 7.79 2j67A1 SER 689 HA 0.21 0.13 0.87 -0.75 4.49 4.95 2j67A1 SER 689 HB2 0.17 0.14 -0.04 -0.04 3.95 4.18 2j67A1 SER 689 HB3 0.20 -0.03 -0.26 -0.04 3.93 3.79 2j67A1 TYR 690 H 0.20 0.48 0.19 -0.55 8.29 8.60 2j67A1 TYR 690 HA -0.03 0.00 0.36 -0.75 4.56 4.13 2j67A1 TYR 690 HB2 -0.04 0.00 0.19 -0.04 3.06 3.17 2j67A1 TYR 690 HB3 0.04 0.00 0.28 -0.04 2.98 3.25 2j67A1 TYR 690 HD2 -0.00 -0.02 0.04 -0.04 7.15 7.13 2j67A1 TYR 690 HE2 0.01 0.04 0.07 -0.04 6.85 6.93 2j67A1 LYS 691 H 0.14 0.30 0.01 -0.55 8.42 8.32 2j67A1 LYS 691 HA -0.05 0.37 0.80 -0.75 4.32 4.69 2j67A1 LYS 691 HB2 0.08 -0.03 0.06 -0.04 1.87 1.94 2j67A1 LYS 691 HB3 0.05 -0.11 -0.07 -0.04 1.79 1.62 2j67A1 LYS 691 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.36 2j67A1 LYS 691 HG3 -0.25 0.20 0.26 -0.04 1.46 1.63 2j67A1 LYS 691 HD2 -0.02 -0.13 -0.08 -0.04 1.69 1.42 2j67A1 LYS 691 HD3 0.06 -0.12 0.06 -0.04 1.68 1.65 2j67A1 LYS 691 HE2 -0.61 -0.06 0.08 -0.04 2.99 2.37 2j67A1 LYS 691 HE3 0.06 0.15 0.14 -0.04 2.99 3.30 2j67A1 SER 692 H 0.11 0.62 0.37 -0.55 8.46 9.01 2j67A1 SER 692 HA 0.04 0.10 1.01 -0.75 4.49 4.89 2j67A1 SER 692 HB2 0.32 0.02 0.19 -0.04 3.95 4.44 2j67A1 SER 692 HB3 0.05 -0.10 -0.04 -0.04 3.93 3.80 2j67A1 ILE 693 H -0.31 0.82 0.39 -0.55 8.25 8.60 2j67A1 ILE 693 HA 0.00 0.27 1.05 -0.75 4.18 4.75 2j67A1 ILE 693 HB -0.10 -0.07 0.16 -0.04 1.89 1.83 2j67A1 ILE 693 HG12 0.05 0.03 -0.10 -0.04 1.49 1.44 2j67A1 ILE 693 HG13 0.01 0.01 -0.28 -0.04 1.21 0.91 2j67A1 ILE 693 HG23 0.06 -0.03 -0.21 -0.04 0.93 0.71 2j67A1 ILE 693 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.75 2j67A1 PHE 694 H 0.14 0.93 0.41 -0.55 8.34 9.27 2j67A1 PHE 694 HA -0.29 0.14 1.01 -0.75 4.62 4.73 2j67A1 PHE 694 HB2 -0.09 0.06 0.17 -0.04 3.15 3.26 2j67A1 PHE 694 HB3 -0.25 -0.08 -0.05 -0.04 3.06 2.64 2j67A1 PHE 694 HD2 -0.12 0.04 -0.12 -0.04 7.28 7.04 2j67A1 PHE 694 HE2 -0.33 0.01 -0.10 -0.04 7.38 6.92 2j67A1 PHE 694 HZ 0.32 0.02 -0.10 -0.04 7.32 7.52 2j67A1 VAL 695 H -0.31 0.61 0.27 -0.55 8.24 8.27 2j67A1 VAL 695 HA -0.14 0.14 0.77 -0.75 4.13 4.15 2j67A1 VAL 695 HB -0.05 -0.10 0.28 -0.04 2.12 2.21 2j67A1 VAL 695 HG13 -0.20 -0.01 -0.08 -0.04 0.97 0.64 2j67A1 VAL 695 HG23 0.08 0.04 -0.10 -0.04 0.95 0.93 2j67A1 LEU 696 H -0.18 0.76 0.39 -0.55 8.37 8.80 2j67A1 LEU 696 HA -0.14 -0.03 0.50 -0.75 4.35 3.92 2j67A1 LEU 696 HB2 -0.20 0.09 0.19 -0.04 1.64 1.67 2j67A1 LEU 696 HB3 -0.15 -0.03 -0.00 -0.04 1.64 1.42 2j67A1 LEU 696 HG -0.09 0.14 -0.00 -0.04 1.64 1.65 2j67A1 LEU 696 HD13 -0.14 0.01 -0.12 -0.04 0.93 0.63 2j67A1 LEU 696 HD23 -0.06 -0.03 -0.17 -0.04 0.89 0.59 2j67A1 SER 697 H 0.06 0.24 0.32 -0.55 8.46 8.53 2j67A1 SER 697 HA -0.11 0.43 0.52 -0.75 4.49 4.57 2j67A1 SER 697 HB2 -0.06 0.09 0.15 -0.04 3.95 4.09 2j67A1 SER 697 HB3 -0.10 0.15 -0.14 -0.04 3.93 3.80 2j67A1 PRO 698 HA -0.03 0.10 0.56 -0.51 4.44 4.55 2j67A1 PRO 698 HB2 -0.03 -0.01 0.09 -0.04 2.28 2.29 2j67A1 PRO 698 HB3 -0.05 0.07 0.13 -0.04 2.02 2.13 2j67A1 PRO 698 HG2 -0.07 0.04 0.10 -0.04 2.03 2.07 2j67A1 PRO 698 HG3 -0.10 0.16 0.20 -0.04 2.03 2.25 2j67A1 PRO 698 HD2 -0.06 0.02 0.20 -0.04 3.68 3.80 2j67A1 PRO 698 HD3 -0.11 0.46 0.04 -0.04 3.65 4.00 2j67A1 ASN 699 H 0.03 0.17 -0.11 -0.55 8.53 8.08 2j67A1 ASN 699 HA 0.06 0.15 0.41 -0.75 4.76 4.62 2j67A1 ASN 699 HB2 0.11 -0.02 0.03 -0.04 2.88 2.96 2j67A1 ASN 699 HB3 0.19 -0.05 -0.08 -0.04 2.79 2.81 2j67A1 ASN 699 HD21 -0.12 0.09 -0.01 -0.04 7.03 6.95 2j67A1 ASN 699 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.69 2j67A1 PHE 700 H 0.21 0.10 -0.23 -0.55 8.34 7.87 2j67A1 PHE 700 HA 0.12 0.01 0.49 -0.75 4.62 4.48 2j67A1 PHE 700 HB2 0.08 0.03 0.20 -0.04 3.15 3.42 2j67A1 PHE 700 HB3 0.06 -0.04 0.23 -0.04 3.06 3.26 2j67A1 PHE 700 HD2 0.17 -0.11 -0.16 -0.04 7.28 7.14 2j67A1 PHE 700 HE2 0.40 0.02 -0.24 -0.04 7.38 7.51 2j67A1 PHE 700 HZ 0.00 0.06 -0.19 -0.04 7.32 7.15 2j67A1 VAL 701 H 0.16 0.57 -0.04 -0.55 8.24 8.38 2j67A1 VAL 701 HA 0.11 -0.03 0.36 -0.75 4.13 3.82 2j67A1 VAL 701 HB 0.01 0.06 0.17 -0.04 2.12 2.32 2j67A1 VAL 701 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 2j67A1 VAL 701 HG23 -0.06 0.02 0.01 -0.04 0.95 0.88 2j67A1 GLN 702 H 0.05 0.61 -0.04 -0.55 8.47 8.55 2j67A1 GLN 702 HA 0.08 0.08 0.35 -0.75 4.36 4.11 2j67A1 GLN 702 HB2 0.04 -0.01 0.11 -0.04 2.15 2.26 2j67A1 GLN 702 HB3 0.04 -0.03 0.02 -0.04 2.02 2.01 2j67A1 GLN 702 HG2 0.02 0.02 0.13 -0.04 2.40 2.52 2j67A1 GLN 702 HG3 0.01 -0.07 0.01 -0.04 2.39 2.30 2j67A1 GLN 702 HE21 0.01 0.24 0.10 -0.04 6.97 7.27 2j67A1 GLN 702 HE22 -0.00 -0.10 -0.04 -0.04 7.69 7.51 2j67A1 ASN 703 H 0.03 0.30 -0.24 -0.55 8.53 8.07 2j67A1 ASN 703 HA 0.04 0.24 1.03 -0.75 4.76 5.31 2j67A1 ASN 703 HB2 0.05 0.06 0.11 -0.04 2.88 3.06 2j67A1 ASN 703 HB3 0.05 -0.04 0.07 -0.04 2.79 2.83 2j67A1 ASN 703 HD21 0.05 -0.01 -0.09 -0.04 7.03 6.95 2j67A1 ASN 703 HD22 0.05 0.11 -0.07 -0.04 7.74 7.78 2j67A1 GLU 704 H -0.13 0.50 0.16 -0.55 8.60 8.59 2j67A1 GLU 704 HA 0.02 0.20 0.86 -0.75 4.29 4.62 2j67A1 GLU 704 HB2 -1.19 0.10 0.10 -0.04 2.09 1.06 2j67A1 GLU 704 HB3 -0.25 -0.02 -0.04 -0.04 1.99 1.64 2j67A1 GLU 704 HG2 -0.06 0.01 -0.01 -0.04 2.34 2.23 2j67A1 GLU 704 HG3 0.04 -0.04 -0.17 -0.04 2.34 2.13 2j67A1 TRP 705 H -0.06 0.41 0.18 -0.55 7.97 7.95 2j67A1 TRP 705 HA -0.03 0.04 0.25 -0.75 4.62 4.13 2j67A1 TRP 705 HB2 -0.19 -0.01 0.07 -0.04 3.23 3.05 2j67A1 TRP 705 HB3 -0.26 0.20 0.14 -0.04 3.23 3.26 2j67A1 TRP 705 HD1 -1.85 0.03 -0.22 -0.04 7.22 5.14 2j67A1 TRP 705 HE1 -0.38 -0.01 -0.08 -0.04 10.20 9.69 2j67A1 TRP 705 HE3 0.38 -0.03 -0.09 -0.04 7.59 7.80 2j67A1 TRP 705 HZ2 -0.09 -0.01 -0.09 -0.04 7.44 7.21 2j67A1 TRP 705 HZ3 -0.32 0.04 -0.09 -0.04 7.13 6.72 2j67A1 TRP 705 HH2 -0.53 0.10 -0.09 -0.04 7.19 6.63 2j67A1 CYS 706 H 0.01 0.18 -0.43 -0.55 8.50 7.72 2j67A1 CYS 706 HA 0.11 0.03 0.21 -0.75 4.58 4.18 2j67A1 CYS 706 HB2 -0.04 0.01 0.05 -0.04 2.97 2.94 2j67A1 CYS 706 HB3 0.12 0.06 0.03 -0.04 2.97 3.14 2j67A1 HIS 707 H -0.18 0.43 -0.41 -0.55 8.41 7.70 2j67A1 HIS 707 HA 0.00 0.09 0.50 -0.75 4.63 4.47 2j67A1 HIS 707 HB2 -0.22 0.10 0.05 -0.04 3.26 3.15 2j67A1 HIS 707 HB3 -0.13 -0.05 0.09 -0.04 3.20 3.06 2j67A1 HIS 707 HD2 -0.07 0.04 0.11 -0.04 6.97 7.01 2j67A1 HIS 707 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.69 2j67A1 TYR 708 H -0.08 0.48 -0.14 -0.55 8.29 7.99 2j67A1 TYR 708 HA -0.12 0.16 0.87 -0.75 4.56 4.71 2j67A1 TYR 708 HB2 -0.90 0.09 0.10 -0.04 3.06 2.31 2j67A1 TYR 708 HB3 -0.42 -0.03 0.07 -0.04 2.98 2.57 2j67A1 TYR 708 HD2 -0.04 0.06 -0.05 -0.04 7.15 7.08 2j67A1 TYR 708 HE2 0.36 0.01 -0.09 -0.04 6.85 7.08 2j67A1 GLU 709 H -0.15 0.35 -0.17 -0.55 8.60 8.08 2j67A1 GLU 709 HA -0.05 0.01 0.22 -0.75 4.29 3.71 2j67A1 GLU 709 HB2 0.12 -0.01 0.04 -0.04 2.09 2.20 2j67A1 GLU 709 HB3 0.12 0.11 0.09 -0.04 1.99 2.27 2j67A1 GLU 709 HG2 0.14 0.02 -0.25 -0.04 2.34 2.21 2j67A1 GLU 709 HG3 0.20 -0.03 0.01 -0.04 2.34 2.47 2j67A1 PHE 710 H 0.27 0.17 -0.33 -0.55 8.34 7.90 2j67A1 PHE 710 HA 0.06 0.06 0.25 -0.75 4.62 4.23 2j67A1 PHE 710 HB2 0.07 0.02 0.05 -0.04 3.15 3.24 2j67A1 PHE 710 HB3 0.04 -0.01 0.05 -0.04 3.06 3.09 2j67A1 PHE 710 HD2 0.03 0.03 -0.16 -0.04 7.28 7.14 2j67A1 PHE 710 HE2 -0.00 0.07 0.00 -0.04 7.38 7.41 2j67A1 PHE 710 HZ -0.05 0.08 0.07 -0.04 7.32 7.37 2j67A1 TYR 711 H -0.75 0.32 -0.46 -0.55 8.29 6.85 2j67A1 TYR 711 HA -0.58 0.11 0.54 -0.75 4.56 3.87 2j67A1 TYR 711 HB2 -1.35 -0.06 0.05 -0.04 3.06 1.66 2j67A1 TYR 711 HB3 -1.02 0.05 0.13 -0.04 2.98 2.10 2j67A1 TYR 711 HD2 -1.10 -0.02 -0.11 -0.04 7.15 5.88 2j67A1 TYR 711 HE2 -0.30 0.02 -0.07 -0.04 6.85 6.45 2j67A1 PHE 712 H -0.23 0.40 0.08 -0.55 8.34 8.03 2j67A1 PHE 712 HA -0.02 0.17 0.46 -0.75 4.62 4.47 2j67A1 PHE 712 HB2 -0.04 -0.06 0.04 -0.04 3.15 3.04 2j67A1 PHE 712 HB3 0.09 0.03 0.09 -0.04 3.06 3.23 2j67A1 PHE 712 HD2 -0.27 0.05 -0.10 -0.04 7.28 6.92 2j67A1 PHE 712 HE2 -0.27 -0.01 -0.09 -0.04 7.38 6.98 2j67A1 PHE 712 HZ 0.10 0.01 -0.08 -0.04 7.32 7.31 2j67A1 ALA 713 H -0.06 0.45 -0.27 -0.55 8.40 7.97 2j67A1 ALA 713 HA -0.03 -0.02 0.51 -0.75 4.34 4.05 2j67A1 ALA 713 HB3 -0.26 -0.01 0.04 -0.04 1.41 1.15 2j67A1 HIS 714 H -0.15 0.30 -0.42 -0.55 8.41 7.59 2j67A1 HIS 714 HA -0.10 0.15 0.82 -0.75 4.63 4.74 2j67A1 HIS 714 HB2 -0.33 0.10 0.02 -0.04 3.26 3.01 2j67A1 HIS 714 HB3 -0.28 -0.05 0.12 -0.04 3.20 2.95 2j67A1 HIS 714 HD2 -0.04 0.02 -0.02 -0.04 6.97 6.88 2j67A1 HIS 714 HE1 0.04 -0.06 -0.03 -0.04 7.75 7.66 2j67A1 HIS 715 H -0.02 0.21 0.05 -0.55 8.41 8.11 2j67A1 HIS 715 HA -0.04 0.12 0.82 -0.75 4.63 4.77 2j67A1 HIS 715 HB2 -0.42 -0.00 -0.07 -0.04 3.26 2.73 2j67A1 HIS 715 HB3 -0.07 -0.04 -0.00 -0.04 3.20 3.04 2j67A1 HIS 715 HD2 -0.08 -0.02 0.03 -0.04 6.97 6.86 2j67A1 HIS 715 HE1 -0.24 -0.06 -0.03 -0.04 7.75 7.39 2j67A1 ASN 716 H 0.17 0.10 0.03 -0.55 8.53 8.29 2j67A1 ASN 716 HA 0.13 0.23 0.59 -0.75 4.76 4.96 2j67A1 ASN 716 HB2 0.09 0.02 0.08 -0.04 2.88 3.02 2j67A1 ASN 716 HB3 0.07 0.03 0.07 -0.04 2.79 2.91 2j67A1 ASN 716 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.96 2j67A1 ASN 716 HD22 0.04 0.01 -0.01 -0.04 7.74 7.73 2j67A1 HIS 724 HA -0.12 0.13 0.37 -0.75 4.63 4.26 2j67A1 HIS 724 HB2 0.03 -0.10 0.51 -0.04 3.26 3.65 2j67A1 HIS 724 HB3 0.05 -0.03 -0.19 -0.04 3.20 2.98 2j67A1 HIS 724 HD2 0.04 -0.04 0.02 -0.04 6.97 6.94 2j67A1 HIS 724 HE1 0.00 -0.01 0.07 -0.04 7.75 7.76 2j67A1 ILE 725 H 0.17 0.12 1.22 -0.55 8.25 9.21 2j67A1 ILE 725 HA 0.22 0.17 1.13 -0.75 4.18 4.95 2j67A1 ILE 725 HB 0.10 -0.02 0.26 -0.04 1.89 2.19 2j67A1 ILE 725 HG12 0.26 -0.04 -0.26 -0.04 1.49 1.42 2j67A1 ILE 725 HG13 0.24 0.06 0.11 -0.04 1.21 1.58 2j67A1 ILE 725 HG23 0.14 -0.03 -0.17 -0.04 0.93 0.82 2j67A1 ILE 725 HD13 0.52 -0.00 -0.05 -0.04 0.88 1.31 2j67A1 ILE 726 H 0.16 0.77 0.40 -0.55 8.25 9.02 2j67A1 ILE 726 HA 0.09 0.18 0.94 -0.75 4.18 4.63 2j67A1 ILE 726 HB 0.07 -0.07 0.12 -0.04 1.89 1.98 2j67A1 ILE 726 HG12 0.06 0.07 -0.15 -0.04 1.49 1.42 2j67A1 ILE 726 HG13 0.07 0.05 -0.35 -0.04 1.21 0.94 2j67A1 ILE 726 HG23 0.07 -0.02 -0.17 -0.04 0.93 0.77 2j67A1 ILE 726 HD13 0.06 0.02 -0.22 -0.04 0.88 0.70 2j67A1 LEU 727 H 0.09 0.28 0.17 -0.55 8.37 8.37 2j67A1 LEU 727 HA 0.10 0.16 1.01 -0.75 4.35 4.87 2j67A1 LEU 727 HB2 0.09 0.17 0.24 -0.04 1.64 2.10 2j67A1 LEU 727 HB3 0.07 -0.06 -0.04 -0.04 1.64 1.58 2j67A1 LEU 727 HG -0.02 -0.09 -0.04 -0.04 1.64 1.46 2j67A1 LEU 727 HD13 0.03 -0.01 -0.29 -0.04 0.93 0.62 2j67A1 LEU 727 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 2j67A1 ILE 728 H 0.02 0.70 0.40 -0.55 8.25 8.82 2j67A1 ILE 728 HA 0.12 0.22 1.05 -0.75 4.18 4.82 2j67A1 ILE 728 HB 0.01 -0.09 0.09 -0.04 1.89 1.86 2j67A1 ILE 728 HG12 0.19 0.08 -0.15 -0.04 1.49 1.57 2j67A1 ILE 728 HG13 0.13 -0.03 -0.35 -0.04 1.21 0.91 2j67A1 ILE 728 HG23 0.08 0.01 -0.21 -0.04 0.93 0.77 2j67A1 ILE 728 HD13 0.41 -0.00 -0.13 -0.04 0.88 1.12 2j67A1 LEU 729 H -0.04 0.69 0.08 -0.55 8.37 8.56 2j67A1 LEU 729 HA -0.30 0.10 0.84 -0.75 4.35 4.24 2j67A1 LEU 729 HB2 -1.02 0.02 -0.14 -0.04 1.64 0.46 2j67A1 LEU 729 HB3 -0.47 -0.02 0.04 -0.04 1.64 1.14 2j67A1 LEU 729 HG -0.34 -0.01 -0.44 -0.04 1.64 0.81 2j67A1 LEU 729 HD13 -0.42 -0.02 -0.14 -0.04 0.93 0.31 2j67A1 LEU 729 HD23 -0.56 -0.02 -0.12 -0.04 0.89 0.15 2j67A1 LEU 730 H -0.30 0.55 0.18 -0.55 8.37 8.25 2j67A1 LEU 730 HA -0.51 0.05 0.57 -0.75 4.35 3.71 2j67A1 LEU 730 HB2 -0.75 -0.05 0.01 -0.04 1.64 0.81 2j67A1 LEU 730 HB3 -0.39 0.05 0.04 -0.04 1.64 1.30 2j67A1 LEU 730 HG -0.56 0.01 -0.14 -0.04 1.64 0.91 2j67A1 LEU 730 HD13 -2.25 0.01 0.02 -0.04 0.93 -1.33 2j67A1 LEU 730 HD23 -0.50 -0.04 -0.03 -0.04 0.89 0.28 2j67A1 GLU 731 H -0.23 0.33 0.11 -0.55 8.60 8.26 2j67A1 GLU 731 HA -0.13 0.20 0.70 -0.75 4.29 4.31 2j67A1 GLU 731 HB2 -0.14 0.03 -0.16 -0.04 2.09 1.78 2j67A1 GLU 731 HB3 -0.13 -0.18 0.15 -0.04 1.99 1.79 2j67A1 GLU 731 HG2 -0.08 -0.13 0.03 -0.04 2.34 2.12 2j67A1 GLU 731 HG3 -0.10 0.19 -0.05 -0.04 2.34 2.34 2j67A1 PRO 732 HA -0.23 0.04 0.32 -0.51 4.44 4.07 2j67A1 PRO 732 HB2 -0.13 -0.01 -0.06 -0.04 2.28 2.04 2j67A1 PRO 732 HB3 -0.15 0.04 0.02 -0.04 2.02 1.89 2j67A1 PRO 732 HG2 -0.08 0.03 0.04 -0.04 2.03 1.98 2j67A1 PRO 732 HG3 -0.11 0.08 0.03 -0.04 2.03 1.99 2j67A1 PRO 732 HD2 -0.09 0.07 0.17 -0.04 3.68 3.78 2j67A1 PRO 732 HD3 -0.11 0.22 0.12 -0.04 3.65 3.84 2j67A1 ILE 733 H -0.29 0.23 0.07 -0.55 8.25 7.71 2j67A1 ILE 733 HA -0.20 0.14 0.75 -0.75 4.18 4.12 2j67A1 ILE 733 HB -0.34 0.01 0.04 -0.04 1.89 1.56 2j67A1 ILE 733 HG12 -0.14 -0.09 -0.41 -0.04 1.49 0.82 2j67A1 ILE 733 HG13 -0.20 0.17 -0.42 -0.04 1.21 0.71 2j67A1 ILE 733 HG23 -0.22 0.00 -0.24 -0.04 0.93 0.43 2j67A1 ILE 733 HD13 -0.20 -0.03 -0.16 -0.04 0.88 0.46 2j67A1 PRO 734 HA -0.44 0.10 0.65 -0.51 4.44 4.24 2j67A1 PRO 734 HB2 -1.19 -0.07 0.04 -0.04 2.28 1.02 2j67A1 PRO 734 HB3 -0.83 0.07 0.08 -0.04 2.02 1.30 2j67A1 PRO 734 HG2 -0.18 0.05 0.05 -0.04 2.03 1.91 2j67A1 PRO 734 HG3 -0.19 0.08 -0.01 -0.04 2.03 1.86 2j67A1 PRO 734 HD2 -0.21 0.06 0.16 -0.04 3.68 3.65 2j67A1 PRO 734 HD3 -0.18 0.24 0.08 -0.04 3.65 3.76 2j67A1 PHE 735 H -0.27 0.20 0.19 -0.55 8.34 7.90 2j67A1 PHE 735 HA -0.13 0.09 0.31 -0.75 4.62 4.14 2j67A1 PHE 735 HB2 -0.05 -0.05 0.14 -0.04 3.15 3.15 2j67A1 PHE 735 HB3 -0.03 0.05 0.01 -0.04 3.06 3.05 2j67A1 PHE 735 HD2 -0.05 -0.03 0.06 -0.04 7.28 7.22 2j67A1 PHE 735 HE2 -0.02 0.07 0.03 -0.04 7.38 7.42 2j67A1 PHE 735 HZ 0.00 0.08 -0.41 -0.04 7.32 6.96 2j67A1 TYR 736 H -0.32 0.01 -0.34 -0.55 8.29 7.09 2j67A1 TYR 736 HA 0.04 0.15 0.28 -0.75 4.56 4.29 2j67A1 TYR 736 HB2 0.01 0.04 0.06 -0.04 3.06 3.13 2j67A1 TYR 736 HB3 0.04 -0.00 0.04 -0.04 2.98 3.02 2j67A1 TYR 736 HD2 0.02 0.04 -0.19 -0.04 7.15 6.98 2j67A1 TYR 736 HE2 0.00 0.02 -0.03 -0.04 6.85 6.80 2j67A1 CYS 737 H -0.18 0.43 -0.35 -0.55 8.50 7.85 2j67A1 CYS 737 HA 0.08 0.15 0.78 -0.75 4.58 4.83 2j67A1 CYS 737 HB2 -0.10 0.07 0.03 -0.04 2.97 2.93 2j67A1 CYS 737 HB3 -0.00 -0.04 0.09 -0.04 2.97 2.97 2j67A1 ILE 738 H -0.03 0.33 -0.16 -0.55 8.25 7.85 2j67A1 ILE 738 HA -0.03 0.04 0.53 -0.75 4.18 3.96 2j67A1 ILE 738 HB 0.02 0.12 0.11 -0.04 1.89 2.11 2j67A1 ILE 738 HG12 -0.10 -0.08 -0.09 -0.04 1.49 1.18 2j67A1 ILE 738 HG13 -0.09 0.09 -0.05 -0.04 1.21 1.11 2j67A1 ILE 738 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.75 2j67A1 ILE 738 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 2j67A1 PRO 739 HA -0.17 0.04 0.33 -0.51 4.44 4.14 2j67A1 PRO 739 HB2 -1.13 -0.11 0.02 -0.04 2.28 1.02 2j67A1 PRO 739 HB3 -0.37 0.01 0.09 -0.04 2.02 1.72 2j67A1 PRO 739 HG2 -0.29 0.02 0.07 -0.04 2.03 1.78 2j67A1 PRO 739 HG3 -0.14 0.10 0.10 -0.04 2.03 2.05 2j67A1 PRO 739 HD2 -0.01 0.01 0.16 -0.04 3.68 3.79 2j67A1 PRO 739 HD3 -0.03 0.33 0.30 -0.04 3.65 4.20 2j67A1 THR 740 H -0.14 0.13 0.15 -0.55 8.28 7.87 2j67A1 THR 740 HA -0.11 0.16 0.27 -0.75 4.39 3.97 2j67A1 THR 740 HB -0.08 -0.06 0.09 -0.04 4.32 4.23 2j67A1 THR 740 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.11 2j67A1 ARG 741 H -0.24 0.03 -0.25 -0.55 8.46 7.44 2j67A1 ARG 741 HA -0.31 0.10 0.34 -0.75 4.34 3.72 2j67A1 ARG 741 HB2 0.04 0.02 0.08 -0.04 1.90 2.00 2j67A1 ARG 741 HB3 -0.06 -0.00 0.06 -0.04 1.80 1.76 2j67A1 ARG 741 HG2 -0.46 -0.06 -0.12 -0.04 1.67 0.99 2j67A1 ARG 741 HG3 0.12 0.00 -0.22 -0.04 1.67 1.53 2j67A1 ARG 741 HD2 -0.05 0.01 -0.01 -0.04 3.22 3.13 2j67A1 ARG 741 HD3 -0.14 0.00 -0.03 -0.04 3.22 3.01 2j67A1 TYR 742 H -0.26 0.50 -0.48 -0.55 8.29 7.49 2j67A1 TYR 742 HA 0.07 0.06 0.58 -0.75 4.56 4.52 2j67A1 TYR 742 HB2 -0.17 0.16 0.09 -0.04 3.06 3.10 2j67A1 TYR 742 HB3 -0.28 -0.14 0.06 -0.04 2.98 2.59 2j67A1 TYR 742 HD2 -0.02 0.02 -0.17 -0.04 7.15 6.94 2j67A1 TYR 742 HE2 0.14 0.08 -0.04 -0.04 6.85 6.99 2j67A1 HIS 743 H 0.01 0.52 0.01 -0.55 8.41 8.41 2j67A1 HIS 743 HA 0.05 0.12 0.26 -0.75 4.63 4.31 2j67A1 HIS 743 HB2 0.07 -0.00 0.12 -0.04 3.26 3.41 2j67A1 HIS 743 HB3 0.04 0.00 -0.02 -0.04 3.20 3.18 2j67A1 HIS 743 HD2 0.06 0.03 0.09 -0.04 6.97 7.11 2j67A1 HIS 743 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.64 2j67A1 LYS 744 H 0.20 0.16 -0.01 -0.55 8.42 8.21 2j67A1 LYS 744 HA 0.08 0.11 0.48 -0.75 4.32 4.24 2j67A1 LYS 744 HB2 0.20 -0.05 0.05 -0.04 1.87 2.03 2j67A1 LYS 744 HB3 0.08 0.07 0.03 -0.04 1.79 1.93 2j67A1 LYS 744 HG2 0.09 -0.03 0.01 -0.04 1.46 1.49 2j67A1 LYS 744 HG3 0.15 -0.03 0.05 -0.04 1.46 1.58 2j67A1 LYS 744 HD2 0.15 0.18 0.07 -0.04 1.69 2.05 2j67A1 LYS 744 HD3 0.08 -0.05 0.04 -0.04 1.68 1.70 2j67A1 LYS 744 HE2 0.06 -0.11 -0.02 -0.04 2.99 2.87 2j67A1 LYS 744 HE3 0.07 -0.04 0.02 -0.04 2.99 3.00 2j67A1 LEU 745 H 0.01 0.07 -0.33 -0.55 8.37 7.57 2j67A1 LEU 745 HA -0.26 0.08 0.33 -0.75 4.35 3.75 2j67A1 LEU 745 HB2 -1.09 -0.04 0.01 -0.04 1.64 0.49 2j67A1 LEU 745 HB3 -0.35 0.16 -0.00 -0.04 1.64 1.41 2j67A1 LEU 745 HG -0.37 0.03 -0.27 -0.04 1.64 0.99 2j67A1 LEU 745 HD13 -0.70 -0.01 -0.03 -0.04 0.93 0.15 2j67A1 LEU 745 HD23 -1.09 -0.01 -0.05 -0.04 0.89 -0.30 2j67A1 LYS 746 H -0.00 0.43 -0.27 -0.55 8.42 8.02 2j67A1 LYS 746 HA 0.13 0.01 0.30 -0.75 4.32 4.01 2j67A1 LYS 746 HB2 0.10 -0.05 0.06 -0.04 1.87 1.94 2j67A1 LYS 746 HB3 0.06 0.03 0.04 -0.04 1.79 1.88 2j67A1 LYS 746 HG2 0.05 0.12 0.20 -0.04 1.46 1.79 2j67A1 LYS 746 HG3 0.04 -0.04 -0.02 -0.04 1.46 1.41 2j67A1 LYS 746 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.56 2j67A1 LYS 746 HD3 -0.04 0.09 -0.22 -0.04 1.68 1.48 2j67A1 LYS 746 HE2 0.28 -0.07 -0.04 -0.04 2.99 3.12 2j67A1 LYS 746 HE3 0.08 -0.06 -0.03 -0.04 2.99 2.94 2j67A1 ALA 747 H 0.04 0.42 -0.21 -0.55 8.40 8.10 2j67A1 ALA 747 HA 0.02 0.01 0.42 -0.75 4.34 4.03 2j67A1 ALA 747 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 2j67A1 LEU 748 H 0.01 0.54 -0.11 -0.55 8.37 8.27 2j67A1 LEU 748 HA 0.01 0.04 0.53 -0.75 4.35 4.18 2j67A1 LEU 748 HB2 -0.03 0.03 0.09 -0.04 1.64 1.69 2j67A1 LEU 748 HB3 0.01 0.05 -0.00 -0.04 1.64 1.67 2j67A1 LEU 748 HG -0.02 0.22 0.09 -0.04 1.64 1.89 2j67A1 LEU 748 HD13 -0.09 -0.02 -0.07 -0.04 0.93 0.72 2j67A1 LEU 748 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 2j67A1 LEU 749 H 0.07 0.51 -0.20 -0.55 8.37 8.20 2j67A1 LEU 749 HA 0.28 -0.01 0.26 -0.75 4.35 4.13 2j67A1 LEU 749 HB2 0.27 0.15 0.14 -0.04 1.64 2.15 2j67A1 LEU 749 HB3 -0.07 -0.06 -0.02 -0.04 1.64 1.45 2j67A1 LEU 749 HG -0.07 0.19 0.04 -0.04 1.64 1.75 2j67A1 LEU 749 HD13 -0.22 -0.03 -0.10 -0.04 0.93 0.53 2j67A1 LEU 749 HD23 -0.15 -0.03 -0.10 -0.04 0.89 0.58 2j67A1 GLU 750 H 0.22 0.53 -0.13 -0.55 8.60 8.68 2j67A1 GLU 750 HA 0.27 -0.02 0.45 -0.75 4.29 4.23 2j67A1 GLU 750 HB2 -0.18 -0.06 0.10 -0.04 2.09 1.91 2j67A1 GLU 750 HB3 0.01 0.07 0.21 -0.04 1.99 2.25 2j67A1 GLU 750 HG2 -0.06 -0.05 -0.02 -0.04 2.34 2.17 2j67A1 GLU 750 HG3 -0.02 0.07 -0.30 -0.04 2.34 2.05 2j67A1 LYS 751 H 0.03 0.50 -0.16 -0.55 8.42 8.24 2j67A1 LYS 751 HA -0.02 0.07 0.58 -0.75 4.32 4.20 2j67A1 LYS 751 HB2 -0.02 -0.05 0.13 -0.04 1.87 1.88 2j67A1 LYS 751 HB3 -0.01 0.03 0.12 -0.04 1.79 1.89 2j67A1 LYS 751 HG2 -0.02 0.08 0.03 -0.04 1.46 1.51 2j67A1 LYS 751 HG3 -0.05 -0.02 -0.11 -0.04 1.46 1.23 2j67A1 LYS 751 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 2j67A1 LYS 751 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 2j67A1 LYS 751 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 2j67A1 LYS 751 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 2j67A1 LYS 752 H 0.00 0.26 -0.70 -0.55 8.42 7.43 2j67A1 LYS 752 HA -0.53 0.01 0.23 -0.75 4.32 3.28 2j67A1 LYS 752 HB2 -0.19 0.12 -0.12 -0.04 1.87 1.64 2j67A1 LYS 752 HB3 -0.46 -0.10 0.17 -0.04 1.79 1.36 2j67A1 LYS 752 HG2 0.03 0.13 0.02 -0.04 1.46 1.59 2j67A1 LYS 752 HG3 -0.01 0.12 -0.22 -0.04 1.46 1.30 2j67A1 LYS 752 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 2j67A1 LYS 752 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.57 2j67A1 LYS 752 HE2 0.09 -0.06 0.01 -0.04 2.99 2.98 2j67A1 LYS 752 HE3 0.07 0.10 0.02 -0.04 2.99 3.14 2j67A1 ALA 753 H -0.11 0.33 -0.25 -0.55 8.40 7.82 2j67A1 ALA 753 HA -0.13 0.11 0.51 -0.75 4.34 4.07 2j67A1 ALA 753 HB3 -0.03 -0.02 0.11 -0.04 1.41 1.44 2j67A1 TYR 754 H -0.39 0.70 0.13 -0.55 8.29 8.17 2j67A1 TYR 754 HA 0.00 0.16 0.58 -0.75 4.56 4.54 2j67A1 TYR 754 HB2 -0.01 -0.08 -0.25 -0.04 3.06 2.67 2j67A1 TYR 754 HB3 -0.03 0.06 -0.36 -0.04 2.98 2.60 2j67A1 TYR 754 HD2 -0.02 -0.03 -0.61 -0.04 7.15 6.44 2j67A1 TYR 754 HE2 -0.04 0.04 -0.05 -0.04 6.85 6.76 2j67A1 LEU 755 H 0.19 0.63 0.35 -0.55 8.37 9.00 2j67A1 LEU 755 HA 0.16 0.16 0.92 -0.75 4.35 4.83 2j67A1 LEU 755 HB2 0.15 -0.08 0.14 -0.04 1.64 1.82 2j67A1 LEU 755 HB3 0.02 0.02 -0.02 -0.04 1.64 1.63 2j67A1 LEU 755 HG 0.05 0.01 -0.06 -0.04 1.64 1.60 2j67A1 LEU 755 HD13 -0.10 0.01 -0.12 -0.04 0.93 0.67 2j67A1 LEU 755 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.79 2j67A1 GLU 756 H 0.24 0.21 0.07 -0.55 8.60 8.57 2j67A1 GLU 756 HA 0.06 0.10 0.71 -0.75 4.29 4.41 2j67A1 GLU 756 HB2 0.28 0.02 0.02 -0.04 2.09 2.37 2j67A1 GLU 756 HB3 0.09 -0.04 0.05 -0.04 1.99 2.04 2j67A1 GLU 756 HG2 -0.04 0.10 -0.29 -0.04 2.34 2.06 2j67A1 GLU 756 HG3 -0.07 0.06 -0.03 -0.04 2.34 2.25 2j67A1 TRP 757 H 0.02 0.47 0.17 -0.55 7.97 8.08 2j67A1 TRP 757 HA -0.94 0.05 0.55 -0.75 4.62 3.52 2j67A1 TRP 757 HB2 -0.76 -0.08 0.08 -0.04 3.23 2.42 2j67A1 TRP 757 HB3 -0.49 0.11 0.24 -0.04 3.23 3.06 2j67A1 TRP 757 HD1 -0.33 0.03 -0.10 -0.04 7.22 6.78 2j67A1 TRP 757 HE1 -0.08 -0.09 -0.05 -0.04 10.20 9.94 2j67A1 TRP 757 HE3 -2.09 -0.01 -0.02 -0.04 7.59 5.44 2j67A1 TRP 757 HZ2 0.16 -0.05 -0.04 -0.04 7.44 7.47 2j67A1 TRP 757 HZ3 -1.12 -0.00 -0.04 -0.04 7.13 5.92 2j67A1 TRP 757 HH2 0.30 -0.02 -0.03 -0.04 7.19 7.40 2j67A1 PRO 758 HA -0.33 0.03 0.47 -0.51 4.44 4.10 2j67A1 PRO 758 HB2 -0.39 0.00 0.03 -0.04 2.28 1.88 2j67A1 PRO 758 HB3 -0.28 0.06 0.08 -0.04 2.02 1.83 2j67A1 PRO 758 HG2 -1.02 -0.01 -0.07 -0.04 2.03 0.90 2j67A1 PRO 758 HG3 -0.45 0.09 -0.24 -0.04 2.03 1.38 2j67A1 PRO 758 HD2 -1.57 0.03 0.20 -0.04 3.68 2.30 2j67A1 PRO 758 HD3 -0.41 0.28 0.26 -0.04 3.65 3.75 2j67A1 LYS 759 H -0.25 0.12 0.18 -0.55 8.42 7.91 2j67A1 LYS 759 HA -0.23 0.21 0.72 -0.75 4.32 4.27 2j67A1 LYS 759 HB2 -0.10 -0.04 0.05 -0.04 1.87 1.74 2j67A1 LYS 759 HB3 -0.05 -0.01 0.12 -0.04 1.79 1.81 2j67A1 LYS 759 HG2 -0.11 0.09 -0.03 -0.04 1.46 1.37 2j67A1 LYS 759 HG3 -0.05 -0.03 0.04 -0.04 1.46 1.38 2j67A1 LYS 759 HD2 0.03 -0.06 0.04 -0.04 1.69 1.66 2j67A1 LYS 759 HD3 0.11 0.07 -0.04 -0.04 1.68 1.78 2j67A1 LYS 759 HE2 0.06 0.22 0.06 -0.04 2.99 3.29 2j67A1 LYS 759 HE3 -0.02 -0.04 0.04 -0.04 2.99 2.93 2j67A1 ASP 760 H -0.22 0.02 -0.04 -0.55 8.40 7.60 2j67A1 ASP 760 HA -0.10 0.11 0.73 -0.75 4.63 4.62 2j67A1 ASP 760 HB2 -0.10 0.07 0.09 -0.04 2.71 2.74 2j67A1 ASP 760 HB3 -0.14 0.00 0.16 -0.04 2.70 2.69 2j67A1 ARG 761 H -0.07 0.22 0.10 -0.55 8.46 8.16 2j67A1 ARG 761 HA -0.14 0.15 0.17 -0.75 4.34 3.77 2j67A1 ARG 761 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.92 2j67A1 ARG 761 HB3 0.01 0.03 -0.08 -0.04 1.80 1.72 2j67A1 ARG 761 HG2 0.06 0.03 0.01 -0.04 1.67 1.74 2j67A1 ARG 761 HG3 0.02 0.06 0.01 -0.04 1.67 1.72 2j67A1 ARG 761 HD2 0.07 0.02 -0.00 -0.04 3.22 3.26 2j67A1 ARG 761 HD3 0.06 0.03 0.01 -0.04 3.22 3.27 2j67A1 ARG 762 H -0.05 0.08 -0.14 -0.55 8.46 7.80 2j67A1 ARG 762 HA -0.00 0.16 0.68 -0.75 4.34 4.42 2j67A1 ARG 762 HB2 -0.01 0.05 0.08 -0.04 1.90 1.97 2j67A1 ARG 762 HB3 -0.01 0.04 0.10 -0.04 1.80 1.89 2j67A1 ARG 762 HG2 -0.04 -0.13 0.01 -0.04 1.67 1.47 2j67A1 ARG 762 HG3 -0.03 0.05 -0.03 -0.04 1.67 1.62 2j67A1 ARG 762 HD2 -0.01 0.05 0.02 -0.04 3.22 3.23 2j67A1 ARG 762 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 2j67A1 LYS 763 H -0.11 0.31 -0.34 -0.55 8.42 7.72 2j67A1 LYS 763 HA -0.05 0.11 0.61 -0.75 4.32 4.24 2j67A1 LYS 763 HB2 -0.18 0.17 0.09 -0.04 1.87 1.92 2j67A1 LYS 763 HB3 -0.11 0.00 0.15 -0.04 1.79 1.79 2j67A1 LYS 763 HG2 -0.05 0.03 -0.00 -0.04 1.46 1.40 2j67A1 LYS 763 HG3 -0.08 -0.09 -0.03 -0.04 1.46 1.22 2j67A1 LYS 763 HD2 -0.10 -0.06 0.05 -0.04 1.69 1.54 2j67A1 LYS 763 HD3 -0.07 0.05 0.04 -0.04 1.68 1.65 2j67A1 LYS 763 HE2 -0.04 0.03 0.01 -0.04 2.99 2.95 2j67A1 LYS 763 HE3 -0.05 -0.03 -0.00 -0.04 2.99 2.87 2j67A1 CYS 764 H -0.09 0.36 -0.46 -0.55 8.50 7.76 2j67A1 CYS 764 HA -0.35 0.08 0.35 -0.75 4.58 3.91 2j67A1 CYS 764 HB2 0.09 0.11 0.09 -0.04 2.97 3.23 2j67A1 CYS 764 HB3 0.21 -0.01 0.02 -0.04 2.97 3.15 2j67A1 GLY 765 H 0.09 0.21 -0.19 -0.55 8.43 7.98 2j67A1 GLY 765 HA2 0.32 0.09 0.42 -0.51 4.01 4.33 2j67A1 GLY 765 HA3 0.13 0.08 0.28 -0.51 4.01 4.00 2j67A1 LEU 766 H 0.05 0.15 -0.16 -0.55 8.37 7.86 2j67A1 LEU 766 HA 0.05 0.04 0.40 -0.75 4.35 4.08 2j67A1 LEU 766 HB2 0.02 -0.03 0.12 -0.04 1.64 1.70 2j67A1 LEU 766 HB3 0.01 0.15 0.13 -0.04 1.64 1.89 2j67A1 LEU 766 HG 0.01 0.02 -0.10 -0.04 1.64 1.53 2j67A1 LEU 766 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 2j67A1 LEU 766 HD23 -0.00 0.00 0.02 -0.04 0.89 0.86 2j67A1 PHE 767 H 0.06 0.33 -0.26 -0.55 8.34 7.91 2j67A1 PHE 767 HA -0.09 0.02 0.35 -0.75 4.62 4.15 2j67A1 PHE 767 HB2 -0.31 0.03 0.13 -0.04 3.15 2.96 2j67A1 PHE 767 HB3 -0.54 0.17 0.20 -0.04 3.06 2.85 2j67A1 PHE 767 HD2 -0.96 0.09 -0.17 -0.04 7.28 6.20 2j67A1 PHE 767 HE2 -0.32 0.00 -0.32 -0.04 7.38 6.70 2j67A1 PHE 767 HZ 0.20 -0.03 -0.14 -0.04 7.32 7.30 2j67A1 TRP 768 H 0.13 0.58 -0.03 -0.55 7.97 8.10 2j67A1 TRP 768 HA -0.00 0.01 0.38 -0.75 4.62 4.24 2j67A1 TRP 768 HB2 0.12 0.07 0.13 -0.04 3.23 3.50 2j67A1 TRP 768 HB3 0.09 0.00 0.02 -0.04 3.23 3.30 2j67A1 TRP 768 HD1 0.18 -0.06 -0.18 -0.04 7.22 7.12 2j67A1 TRP 768 HE1 0.33 -0.06 -0.06 -0.04 10.20 10.36 2j67A1 TRP 768 HE3 0.17 -0.01 -0.04 -0.04 7.59 7.67 2j67A1 TRP 768 HZ2 0.18 -0.04 -0.09 -0.04 7.44 7.46 2j67A1 TRP 768 HZ3 0.15 -0.02 -0.10 -0.04 7.13 7.11 2j67A1 TRP 768 HH2 -0.48 -0.12 -0.32 -0.04 7.19 6.23 2j67A1 ALA 769 H 0.18 0.59 -0.13 -0.55 8.40 8.49 2j67A1 ALA 769 HA 0.10 0.03 0.52 -0.75 4.34 4.22 2j67A1 ALA 769 HB3 0.06 0.01 0.08 -0.04 1.41 1.53 2j67A1 ASN 770 H -0.04 0.63 -0.09 -0.55 8.53 8.49 2j67A1 ASN 770 HA -0.02 0.01 0.47 -0.75 4.76 4.46 2j67A1 ASN 770 HB2 -0.17 0.13 0.16 -0.04 2.88 2.96 2j67A1 ASN 770 HB3 -0.08 -0.04 0.02 -0.04 2.79 2.65 2j67A1 ASN 770 HD21 -0.01 -0.09 -0.04 -0.04 7.03 6.86 2j67A1 ASN 770 HD22 -0.02 -0.03 -0.05 -0.04 7.74 7.60 2j67A1 LEU 771 H -0.19 0.49 -0.18 -0.55 8.37 7.95 2j67A1 LEU 771 HA -0.09 0.03 0.48 -0.75 4.35 4.02 2j67A1 LEU 771 HB2 -0.41 -0.01 0.04 -0.04 1.64 1.22 2j67A1 LEU 771 HB3 0.09 0.13 0.11 -0.04 1.64 1.93 2j67A1 LEU 771 HG 0.10 0.01 -0.25 -0.04 1.64 1.45 2j67A1 LEU 771 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.87 2j67A1 LEU 771 HD23 0.35 -0.01 -0.10 -0.04 0.89 1.09 2j67A1 ARG 772 H 0.06 0.54 -0.12 -0.55 8.46 8.38 2j67A1 ARG 772 HA 0.06 0.01 0.46 -0.75 4.34 4.12 2j67A1 ARG 772 HB2 0.05 -0.04 0.04 -0.04 1.90 1.91 2j67A1 ARG 772 HB3 0.07 0.02 0.08 -0.04 1.80 1.93 2j67A1 ARG 772 HG2 0.07 -0.07 0.04 -0.04 1.67 1.67 2j67A1 ARG 772 HG3 0.07 0.18 0.32 -0.04 1.67 2.20 2j67A1 ARG 772 HD2 0.04 0.06 -0.03 -0.04 3.22 3.25 2j67A1 ARG 772 HD3 0.04 -0.06 -0.07 -0.04 3.22 3.09 2j67A1 ALA 773 H 0.03 0.43 -0.19 -0.55 8.40 8.12 2j67A1 ALA 773 HA 0.04 0.02 0.45 -0.75 4.34 4.09 2j67A1 ALA 773 HB3 0.02 0.01 0.08 -0.04 1.41 1.47 2j67A1 ALA 774 H 0.02 0.29 -0.38 -0.55 8.40 7.79 2j67A1 ALA 774 HA 0.04 0.03 0.36 -0.75 4.34 4.01 2j67A1 ALA 774 HB3 0.02 -0.00 0.07 -0.04 1.41 1.46 2j67A1 ILE 775 H 0.06 0.29 -0.22 -0.55 8.25 7.83 2j67A1 ILE 775 HA 0.10 0.19 0.68 -0.75 4.18 4.39 2j67A1 ILE 775 HB 0.13 -0.05 -0.09 -0.04 1.89 1.85 2j67A1 ILE 775 HG12 0.07 0.09 0.21 -0.04 1.49 1.83 2j67A1 ILE 775 HG13 0.08 -0.05 0.00 -0.04 1.21 1.20 2j67A1 ILE 775 HG23 0.08 -0.01 -0.09 -0.04 0.93 0.87 2j67A1 ILE 775 HD13 0.08 -0.03 -0.13 -0.04 0.88 0.76 2j67A1 ASN 776 H 0.08 0.39 0.01 -0.55 8.53 8.46 2j67A1 ASN 776 HA 0.07 -0.00 0.19 -0.75 4.76 4.26 2j67A1 ASN 776 HB2 0.11 0.15 -0.39 -0.04 2.88 2.71 2j67A1 ASN 776 HB3 0.10 -0.06 0.07 -0.04 2.79 2.86 2j67A1 ASN 776 HD21 0.04 -0.08 0.01 -0.04 7.03 6.96 2j67A1 ASN 776 HD22 0.06 -0.02 0.00 -0.04 7.74 7.74