============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 7 1.000 7.357 -9.682 -0.472 -99.200 -91.000 TYR 24 0.840 -7.529 -10.065 -2.107 -99.200 -91.000 PHE 28 1.000 1.230 -3.419 -3.218 -99.200 -91.000 TRP 44 1.040 -11.875 -7.125 -3.875 -99.200 -91.000 TRP6 44 1.020 -10.383 -8.437 -5.146 -99.200 -91.000 PHE 45 1.000 -13.786 0.868 -1.945 -99.200 -91.000 PHE 50 1.000 -8.468 1.534 2.014 -99.200 -91.000 TRP 62 1.040 -0.886 6.781 -5.105 -99.200 -91.000 TRP6 62 1.020 0.544 4.912 -4.941 -99.200 -91.000 TYR 71 0.840 7.946 0.444 8.991 -99.200 -91.000 PHE 81 1.000 8.873 -5.285 2.797 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h5pA2 MET 594 HA 0.07 -0.06 0.12 -0.75 4.52 3.90 1h5pA2 MET 594 HB2 0.04 0.04 0.00 -0.04 2.15 2.20 1h5pA2 MET 594 HB3 0.07 -0.14 0.11 -0.04 2.03 2.03 1h5pA2 MET 594 HG2 0.03 0.01 0.03 -0.04 2.63 2.66 1h5pA2 MET 594 HG3 0.04 -0.01 0.02 -0.04 2.56 2.57 1h5pA2 MET 594 HE3 0.07 -0.01 0.02 -0.04 2.10 2.15 1h5pA2 ASP 595 H 0.16 0.01 0.05 -0.55 8.40 8.08 1h5pA2 ASP 595 HA 0.42 0.03 0.37 -0.75 4.63 4.70 1h5pA2 ASP 595 HB2 0.18 -0.00 -0.17 -0.04 2.71 2.67 1h5pA2 ASP 595 HB3 0.35 -0.04 0.08 -0.04 2.70 3.04 1h5pA2 GLU 596 H 0.32 0.02 0.05 -0.55 8.60 8.45 1h5pA2 GLU 596 HA 0.10 0.31 0.82 -0.75 4.29 4.77 1h5pA2 GLU 596 HB2 0.23 -0.07 0.22 -0.04 2.09 2.42 1h5pA2 GLU 596 HB3 0.17 -0.01 0.16 -0.04 1.99 2.27 1h5pA2 GLU 596 HG2 0.05 0.19 -0.12 -0.04 2.34 2.42 1h5pA2 GLU 596 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 1h5pA2 ASN 597 H 0.17 0.10 0.15 -0.55 8.53 8.41 1h5pA2 ASN 597 HA 0.06 0.26 0.85 -0.75 4.76 5.17 1h5pA2 ASN 597 HB2 0.04 0.03 0.13 -0.04 2.88 3.04 1h5pA2 ASN 597 HB3 0.07 0.02 0.01 -0.04 2.79 2.86 1h5pA2 ASN 597 HD21 0.02 0.01 -0.01 -0.04 7.03 7.00 1h5pA2 ASN 597 HD22 0.01 0.07 -0.06 -0.04 7.74 7.72 1h5pA2 ILE 598 H 0.12 -0.04 -0.01 -0.55 8.25 7.77 1h5pA2 ILE 598 HA -0.01 0.23 0.96 -0.75 4.18 4.61 1h5pA2 ILE 598 HB 0.03 -0.07 0.14 -0.04 1.89 1.96 1h5pA2 ILE 598 HG12 0.00 0.00 -0.01 -0.04 1.49 1.43 1h5pA2 ILE 598 HG13 0.03 0.06 -0.41 -0.04 1.21 0.86 1h5pA2 ILE 598 HG23 -0.09 0.02 -0.21 -0.04 0.93 0.61 1h5pA2 ILE 598 HD13 0.12 -0.03 -0.16 -0.04 0.88 0.76 1h5pA2 ASN 599 H -0.03 0.26 0.04 -0.55 8.53 8.25 1h5pA2 ASN 599 HA -0.00 0.07 0.63 -0.75 4.76 4.70 1h5pA2 ASN 599 HB2 -0.04 0.09 0.09 -0.04 2.88 2.99 1h5pA2 ASN 599 HB3 -0.08 -0.08 -0.02 -0.04 2.79 2.57 1h5pA2 ASN 599 HD21 -0.04 0.02 -0.04 -0.04 7.03 6.94 1h5pA2 ASN 599 HD22 -0.02 0.05 -0.04 -0.04 7.74 7.69 1h5pA2 PHE 600 H 0.10 0.23 0.17 -0.55 8.34 8.30 1h5pA2 PHE 600 HA -0.18 0.18 0.56 -0.75 4.62 4.43 1h5pA2 PHE 600 HB2 -0.15 0.03 0.05 -0.04 3.15 3.04 1h5pA2 PHE 600 HB3 -0.44 0.04 0.02 -0.04 3.06 2.64 1h5pA2 PHE 600 HD2 -0.09 -0.04 0.00 -0.04 7.28 7.11 1h5pA2 PHE 600 HE2 0.11 0.03 -0.05 -0.04 7.38 7.43 1h5pA2 PHE 600 HZ 0.09 0.06 -0.05 -0.04 7.32 7.38 1h5pA2 LYS 601 H -0.39 0.05 -0.23 -0.55 8.42 7.29 1h5pA2 LYS 601 HA -0.50 0.20 0.55 -0.75 4.32 3.82 1h5pA2 LYS 601 HB2 -0.33 -0.06 0.05 -0.04 1.87 1.49 1h5pA2 LYS 601 HB3 -0.22 0.06 0.04 -0.04 1.79 1.63 1h5pA2 LYS 601 HG2 -0.85 -0.00 -0.04 -0.04 1.46 0.53 1h5pA2 LYS 601 HG3 -0.27 0.03 0.01 -0.04 1.46 1.19 1h5pA2 LYS 601 HD2 -0.15 0.02 0.02 -0.04 1.69 1.54 1h5pA2 LYS 601 HD3 -0.21 -0.01 0.11 -0.04 1.68 1.53 1h5pA2 LYS 601 HE2 -0.44 0.00 -0.04 -0.04 2.99 2.47 1h5pA2 LYS 601 HE3 -0.11 0.03 -0.01 -0.04 2.99 2.86 1h5pA2 GLN 602 H -0.17 0.15 -0.65 -0.55 8.47 7.26 1h5pA2 GLN 602 HA -0.10 0.18 0.57 -0.75 4.36 4.25 1h5pA2 GLN 602 HB2 -0.11 0.14 0.02 -0.04 2.15 2.16 1h5pA2 GLN 602 HB3 -0.09 0.02 0.15 -0.04 2.02 2.06 1h5pA2 GLN 602 HG2 -0.11 -0.14 -0.13 -0.04 2.40 1.98 1h5pA2 GLN 602 HG3 -0.08 0.06 0.06 -0.04 2.39 2.39 1h5pA2 GLN 602 HE21 -0.12 -0.22 -0.31 -0.04 6.97 6.28 1h5pA2 GLN 602 HE22 -0.07 0.06 -0.12 -0.04 7.69 7.52 1h5pA2 SER 603 H -0.12 0.20 -0.63 -0.55 8.46 7.37 1h5pA2 SER 603 HA -0.05 0.02 0.31 -0.75 4.49 4.02 1h5pA2 SER 603 HB2 -0.07 0.18 0.20 -0.04 3.95 4.22 1h5pA2 SER 603 HB3 -0.02 -0.12 0.10 -0.04 3.93 3.85 1h5pA2 GLU 604 H -0.14 0.28 -1.20 -0.55 8.60 7.00 1h5pA2 GLU 604 HA -0.33 0.38 1.08 -0.75 4.29 4.66 1h5pA2 GLU 604 HB2 -0.20 0.04 0.10 -0.04 2.09 1.99 1h5pA2 GLU 604 HB3 -0.28 -0.03 -0.04 -0.04 1.99 1.59 1h5pA2 GLU 604 HG2 -0.53 -0.03 -0.07 -0.04 2.34 1.67 1h5pA2 GLU 604 HG3 -0.62 0.03 -0.12 -0.04 2.34 1.59 1h5pA2 LEU 605 H -0.26 0.51 0.17 -0.55 8.37 8.25 1h5pA2 LEU 605 HA -0.15 0.23 0.81 -0.75 4.35 4.48 1h5pA2 LEU 605 HB2 -0.24 -0.02 -0.06 -0.04 1.64 1.27 1h5pA2 LEU 605 HB3 -0.30 -0.05 -0.09 -0.04 1.64 1.16 1h5pA2 LEU 605 HG -0.15 0.07 -0.10 -0.04 1.64 1.42 1h5pA2 LEU 605 HD13 -0.11 -0.03 -0.26 -0.04 0.93 0.49 1h5pA2 LEU 605 HD23 -0.23 -0.02 -0.10 -0.04 0.89 0.50 1h5pA2 PRO 606 HA -0.10 0.16 0.59 -0.51 4.44 4.58 1h5pA2 PRO 606 HB2 -0.04 -0.06 0.00 -0.04 2.28 2.14 1h5pA2 PRO 606 HB3 -0.06 0.08 0.11 -0.04 2.02 2.11 1h5pA2 PRO 606 HG2 -0.05 -0.07 0.01 -0.04 2.03 1.87 1h5pA2 PRO 606 HG3 -0.05 0.10 0.10 -0.04 2.03 2.14 1h5pA2 PRO 606 HD2 -0.10 0.06 0.14 -0.04 3.68 3.73 1h5pA2 PRO 606 HD3 -0.10 0.26 0.22 -0.04 3.65 3.99 1h5pA2 VAL 607 H -0.05 0.54 0.39 -0.55 8.24 8.57 1h5pA2 VAL 607 HA 0.02 0.21 1.02 -0.75 4.13 4.62 1h5pA2 VAL 607 HB 0.15 -0.03 -0.16 -0.04 2.12 2.04 1h5pA2 VAL 607 HG13 0.02 0.03 -0.05 -0.04 0.97 0.92 1h5pA2 VAL 607 HG23 -0.14 -0.03 -0.24 -0.04 0.95 0.50 1h5pA2 THR 608 H 0.09 0.63 0.06 -0.55 8.28 8.51 1h5pA2 THR 608 HA 0.10 0.32 0.53 -0.75 4.39 4.58 1h5pA2 THR 608 HB 0.01 -0.04 -0.21 -0.04 4.32 4.04 1h5pA2 THR 608 HG23 0.01 0.04 -0.31 -0.04 1.22 0.91 1h5pA2 CYS 609 H -0.02 0.82 0.04 -0.55 8.50 8.80 1h5pA2 CYS 609 HA -0.06 0.16 1.01 -0.75 4.58 4.93 1h5pA2 CYS 609 HB2 -0.14 -0.10 -0.10 -0.04 2.97 2.60 1h5pA2 CYS 609 HB3 -1.01 0.10 0.08 -0.04 2.97 2.10 1h5pA2 GLY 610 H -0.06 0.23 0.12 -0.55 8.43 8.17 1h5pA2 GLY 610 HA2 -0.09 0.60 0.50 -0.51 4.01 4.51 1h5pA2 GLY 610 HA3 -0.05 -0.01 0.36 -0.51 4.01 3.80 1h5pA2 GLU 611 H -0.04 0.07 -0.20 -0.55 8.60 7.88 1h5pA2 GLU 611 HA -0.02 -0.03 0.20 -0.75 4.29 3.68 1h5pA2 GLU 611 HB2 -0.04 0.35 0.14 -0.04 2.09 2.51 1h5pA2 GLU 611 HB3 -0.02 -0.05 0.14 -0.04 1.99 2.02 1h5pA2 GLU 611 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.22 1h5pA2 GLU 611 HG3 -0.03 -0.13 -0.24 -0.04 2.34 1.89 1h5pA2 VAL 612 H -0.09 0.18 -1.38 -0.55 8.24 6.40 1h5pA2 VAL 612 HA -0.02 0.09 0.72 -0.75 4.13 4.17 1h5pA2 VAL 612 HB -0.32 0.24 0.23 -0.04 2.12 2.22 1h5pA2 VAL 612 HG13 -0.06 0.01 -0.14 -0.04 0.97 0.75 1h5pA2 VAL 612 HG23 -0.12 0.07 0.02 -0.04 0.95 0.88 1h5pA2 LYS 613 H 0.04 0.22 0.12 -0.55 8.42 8.24 1h5pA2 LYS 613 HA 0.09 0.22 0.67 -0.75 4.32 4.56 1h5pA2 LYS 613 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 1h5pA2 LYS 613 HB3 0.03 -0.01 -0.01 -0.04 1.79 1.75 1h5pA2 LYS 613 HG2 0.01 0.09 0.23 -0.04 1.46 1.75 1h5pA2 LYS 613 HG3 0.01 -0.05 -0.00 -0.04 1.46 1.37 1h5pA2 LYS 613 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 1h5pA2 LYS 613 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1h5pA2 LYS 613 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1h5pA2 LYS 613 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1h5pA2 GLY 614 H 0.03 0.40 0.34 -0.55 8.43 8.65 1h5pA2 GLY 614 HA2 -0.11 0.01 0.16 -0.51 4.01 3.55 1h5pA2 GLY 614 HA3 -0.03 0.13 0.41 -0.51 4.01 4.01 1h5pA2 THR 615 H -0.14 0.52 0.20 -0.55 8.28 8.31 1h5pA2 THR 615 HA -0.19 0.16 0.91 -0.75 4.39 4.52 1h5pA2 THR 615 HB -0.35 0.01 -0.01 -0.04 4.32 3.92 1h5pA2 THR 615 HG23 -0.18 0.01 -0.05 -0.04 1.22 0.95 1h5pA2 LEU 616 H -0.25 0.65 0.27 -0.55 8.37 8.49 1h5pA2 LEU 616 HA -0.23 0.22 0.71 -0.75 4.35 4.30 1h5pA2 LEU 616 HB2 -0.24 -0.05 -0.08 -0.04 1.64 1.24 1h5pA2 LEU 616 HB3 -0.31 0.03 0.12 -0.04 1.64 1.44 1h5pA2 LEU 616 HG -0.21 -0.01 -0.08 -0.04 1.64 1.31 1h5pA2 LEU 616 HD13 -0.32 -0.02 -0.12 -0.04 0.93 0.44 1h5pA2 LEU 616 HD23 -1.03 -0.01 -0.26 -0.04 0.89 -0.45 1h5pA2 TYR 617 H -0.07 0.34 0.34 -0.55 8.29 8.35 1h5pA2 TYR 617 HA -0.17 0.27 0.97 -0.75 4.56 4.87 1h5pA2 TYR 617 HB2 -0.39 -0.01 0.27 -0.04 3.06 2.89 1h5pA2 TYR 617 HB3 -0.15 -0.13 0.07 -0.04 2.98 2.74 1h5pA2 TYR 617 HD2 -0.45 0.17 0.06 -0.04 7.15 6.89 1h5pA2 TYR 617 HE2 -0.32 -0.01 -0.04 -0.04 6.85 6.44 1h5pA2 LYS 618 H -0.01 0.65 0.37 -0.55 8.42 8.88 1h5pA2 LYS 618 HA 0.20 0.06 0.54 -0.75 4.32 4.37 1h5pA2 LYS 618 HB2 0.03 0.17 0.27 -0.04 1.87 2.30 1h5pA2 LYS 618 HB3 0.11 0.03 -0.02 -0.04 1.79 1.87 1h5pA2 LYS 618 HG2 0.16 0.09 0.03 -0.04 1.46 1.70 1h5pA2 LYS 618 HG3 0.26 -0.01 0.03 -0.04 1.46 1.69 1h5pA2 LYS 618 HD2 -0.08 -0.09 -0.18 -0.04 1.69 1.30 1h5pA2 LYS 618 HD3 -0.04 -0.01 -0.23 -0.04 1.68 1.36 1h5pA2 LYS 618 HE2 -0.03 -0.08 -0.10 -0.04 2.99 2.74 1h5pA2 LYS 618 HE3 0.29 0.18 0.03 -0.04 2.99 3.45 1h5pA2 GLU 619 H 0.14 0.14 -0.01 -0.55 8.60 8.31 1h5pA2 GLU 619 HA 0.10 0.12 0.35 -0.75 4.29 4.10 1h5pA2 GLU 619 HB2 0.10 0.06 0.08 -0.04 2.09 2.29 1h5pA2 GLU 619 HB3 0.12 0.02 0.11 -0.04 1.99 2.21 1h5pA2 GLU 619 HG2 0.20 -0.14 -0.02 -0.04 2.34 2.35 1h5pA2 GLU 619 HG3 0.16 0.06 -0.25 -0.04 2.34 2.27 1h5pA2 ARG 620 H 0.15 0.01 -0.82 -0.55 8.46 7.24 1h5pA2 ARG 620 HA 0.08 0.25 0.86 -0.75 4.34 4.78 1h5pA2 ARG 620 HB2 0.12 -0.01 -0.13 -0.04 1.90 1.84 1h5pA2 ARG 620 HB3 0.10 -0.02 -0.29 -0.04 1.80 1.54 1h5pA2 ARG 620 HG2 0.10 -0.03 -0.07 -0.04 1.67 1.63 1h5pA2 ARG 620 HG3 0.13 0.06 -0.28 -0.04 1.67 1.54 1h5pA2 ARG 620 HD2 0.35 -0.08 -0.09 -0.04 3.22 3.35 1h5pA2 ARG 620 HD3 0.30 0.35 -0.09 -0.04 3.22 3.74 1h5pA2 PHE 621 H 0.23 0.17 0.06 -0.55 8.34 8.25 1h5pA2 PHE 621 HA 0.00 -0.02 0.46 -0.75 4.62 4.31 1h5pA2 PHE 621 HB2 0.01 0.18 0.10 -0.04 3.15 3.40 1h5pA2 PHE 621 HB3 0.04 0.09 0.10 -0.04 3.06 3.24 1h5pA2 PHE 621 HD2 0.02 0.03 -0.01 -0.04 7.28 7.28 1h5pA2 PHE 621 HE2 0.06 -0.02 -0.06 -0.04 7.38 7.31 1h5pA2 PHE 621 HZ 0.10 -0.05 -0.04 -0.04 7.32 7.29 1h5pA2 LYS 622 H 0.10 0.21 -0.65 -0.55 8.42 7.52 1h5pA2 LYS 622 HA -0.05 0.18 0.32 -0.75 4.32 4.02 1h5pA2 LYS 622 HB2 0.01 0.00 0.06 -0.04 1.87 1.91 1h5pA2 LYS 622 HB3 0.05 0.03 0.03 -0.04 1.79 1.86 1h5pA2 LYS 622 HG2 0.06 0.10 -0.19 -0.04 1.46 1.39 1h5pA2 LYS 622 HG3 0.02 0.00 -0.21 -0.04 1.46 1.22 1h5pA2 LYS 622 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.56 1h5pA2 LYS 622 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.58 1h5pA2 LYS 622 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.98 1h5pA2 LYS 622 HE3 0.04 0.09 0.03 -0.04 2.99 3.11 1h5pA2 GLN 623 H -0.05 0.31 -0.68 -0.55 8.47 7.50 1h5pA2 GLN 623 HA -0.07 0.21 0.87 -0.75 4.36 4.61 1h5pA2 GLN 623 HB2 -0.03 0.04 -0.19 -0.04 2.15 1.93 1h5pA2 GLN 623 HB3 -0.04 -0.07 0.00 -0.04 2.02 1.86 1h5pA2 GLN 623 HG2 -0.02 0.08 -0.29 -0.04 2.40 2.13 1h5pA2 GLN 623 HG3 -0.00 0.04 -0.15 -0.04 2.39 2.24 1h5pA2 GLN 623 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1h5pA2 GLN 623 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1h5pA2 GLY 624 H -0.17 0.15 -0.04 -0.55 8.43 7.82 1h5pA2 GLY 624 HA2 -0.26 0.02 0.47 -0.51 4.01 3.73 1h5pA2 GLY 624 HA3 -0.18 0.05 0.38 -0.51 4.01 3.76 1h5pA2 THR 625 H -0.64 0.21 0.21 -0.55 8.28 7.51 1h5pA2 THR 625 HA -0.45 -0.07 0.40 -0.75 4.39 3.52 1h5pA2 THR 625 HB -2.19 -0.05 0.11 -0.04 4.32 2.15 1h5pA2 THR 625 HG23 -0.38 0.04 -0.01 -0.04 1.22 0.83 1h5pA2 SER 626 H -0.17 0.23 -1.31 -0.55 8.46 6.66 1h5pA2 SER 626 HA -0.08 0.12 0.71 -0.75 4.49 4.49 1h5pA2 SER 626 HB2 -0.06 0.09 -0.05 -0.04 3.95 3.89 1h5pA2 SER 626 HB3 -0.04 -0.01 0.11 -0.04 3.93 3.95 1h5pA2 LYS 627 H -0.07 0.50 -0.26 -0.55 8.42 8.03 1h5pA2 LYS 627 HA 0.01 0.06 0.57 -0.75 4.32 4.20 1h5pA2 LYS 627 HB2 0.01 0.09 -0.09 -0.04 1.87 1.84 1h5pA2 LYS 627 HB3 0.06 -0.05 -0.14 -0.04 1.79 1.62 1h5pA2 LYS 627 HG2 -0.00 0.23 -0.24 -0.04 1.46 1.41 1h5pA2 LYS 627 HG3 0.02 0.01 -0.03 -0.04 1.46 1.42 1h5pA2 LYS 627 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 1h5pA2 LYS 627 HD3 0.03 -0.11 0.12 -0.04 1.68 1.69 1h5pA2 LYS 627 HE2 -0.00 0.17 0.12 -0.04 2.99 3.24 1h5pA2 LYS 627 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1h5pA2 LYS 628 H 0.05 0.18 -0.01 -0.55 8.42 8.09 1h5pA2 LYS 628 HA 0.06 0.02 0.19 -0.75 4.32 3.84 1h5pA2 LYS 628 HB2 0.18 0.06 -0.05 -0.04 1.87 2.02 1h5pA2 LYS 628 HB3 0.11 -0.08 -0.53 -0.04 1.79 1.26 1h5pA2 LYS 628 HG2 0.00 -0.04 -0.11 -0.04 1.46 1.27 1h5pA2 LYS 628 HG3 0.02 -0.06 -0.09 -0.04 1.46 1.29 1h5pA2 LYS 628 HD2 0.03 0.01 0.02 -0.04 1.69 1.70 1h5pA2 LYS 628 HD3 -0.03 0.06 -0.03 -0.04 1.68 1.64 1h5pA2 LYS 628 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1h5pA2 LYS 628 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.87 1h5pA2 CYS 629 H 0.01 0.22 0.32 -0.55 8.50 8.50 1h5pA2 CYS 629 HA -0.27 0.22 0.84 -0.75 4.58 4.61 1h5pA2 CYS 629 HB2 -0.00 -0.36 0.39 -0.04 2.97 2.95 1h5pA2 CYS 629 HB3 0.06 0.00 -0.08 -0.04 2.97 2.91 1h5pA2 ILE 630 H -0.09 0.32 0.23 -0.55 8.25 8.16 1h5pA2 ILE 630 HA -0.28 0.36 0.72 -0.75 4.18 4.23 1h5pA2 ILE 630 HB -0.37 0.01 0.09 -0.04 1.89 1.57 1h5pA2 ILE 630 HG12 -0.36 0.04 -0.23 -0.04 1.49 0.90 1h5pA2 ILE 630 HG13 -0.19 -0.06 -0.24 -0.04 1.21 0.68 1h5pA2 ILE 630 HG23 -1.29 0.01 -0.37 -0.04 0.93 -0.76 1h5pA2 ILE 630 HD13 -0.05 0.00 -0.22 -0.04 0.88 0.57 1h5pA2 GLN 631 H -0.25 0.79 0.27 -0.55 8.47 8.73 1h5pA2 GLN 631 HA 0.01 0.40 0.72 -0.75 4.36 4.74 1h5pA2 GLN 631 HB2 -0.55 0.00 -0.10 -0.04 2.15 1.46 1h5pA2 GLN 631 HB3 -0.06 -0.02 0.15 -0.04 2.02 2.04 1h5pA2 GLN 631 HG2 0.13 -0.04 -0.42 -0.04 2.40 2.03 1h5pA2 GLN 631 HG3 0.33 -0.03 -0.33 -0.04 2.39 2.32 1h5pA2 GLN 631 HE21 0.47 0.00 -0.09 -0.04 6.97 7.32 1h5pA2 GLN 631 HE22 0.25 0.02 -0.05 -0.04 7.69 7.86 1h5pA2 SER 632 H 0.19 0.75 0.37 -0.55 8.46 9.22 1h5pA2 SER 632 HA 0.05 0.21 0.88 -0.75 4.49 4.86 1h5pA2 SER 632 HB2 -0.01 -0.02 -0.17 -0.04 3.95 3.71 1h5pA2 SER 632 HB3 0.07 -0.01 -0.04 -0.04 3.93 3.91 1h5pA2 GLU 633 H 0.07 0.25 0.08 -0.55 8.60 8.46 1h5pA2 GLU 633 HA 0.06 0.08 0.42 -0.75 4.29 4.10 1h5pA2 GLU 633 HB2 0.16 0.06 -0.34 -0.04 2.09 1.93 1h5pA2 GLU 633 HB3 0.11 -0.02 0.13 -0.04 1.99 2.17 1h5pA2 GLU 633 HG2 0.09 0.01 0.00 -0.04 2.34 2.40 1h5pA2 GLU 633 HG3 0.06 0.03 0.08 -0.04 2.34 2.46 1h5pA2 ASP 634 H 0.12 0.36 -0.14 -0.55 8.40 8.19 1h5pA2 ASP 634 HA 0.07 0.07 0.28 -0.75 4.63 4.29 1h5pA2 ASP 634 HB2 0.05 -0.00 0.08 -0.04 2.71 2.80 1h5pA2 ASP 634 HB3 0.05 0.29 0.04 -0.04 2.70 3.05 1h5pA2 LYS 635 H 0.14 -0.05 0.24 -0.55 8.42 8.20 1h5pA2 LYS 635 HA 0.23 0.09 0.31 -0.75 4.32 4.20 1h5pA2 LYS 635 HB2 0.09 0.09 -0.46 -0.04 1.87 1.54 1h5pA2 LYS 635 HB3 0.08 -0.02 -0.00 -0.04 1.79 1.80 1h5pA2 LYS 635 HG2 0.19 -0.00 0.15 -0.04 1.46 1.76 1h5pA2 LYS 635 HG3 0.08 0.02 0.06 -0.04 1.46 1.59 1h5pA2 LYS 635 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 1h5pA2 LYS 635 HD3 0.01 -0.03 0.11 -0.04 1.68 1.72 1h5pA2 LYS 635 HE2 -0.19 -0.03 0.04 -0.04 2.99 2.78 1h5pA2 LYS 635 HE3 0.27 0.00 0.03 -0.04 2.99 3.25 1h5pA2 LYS 636 H 0.23 0.14 0.32 -0.55 8.42 8.55 1h5pA2 LYS 636 HA 0.14 0.18 0.93 -0.75 4.32 4.82 1h5pA2 LYS 636 HB2 0.25 -0.04 0.18 -0.04 1.87 2.22 1h5pA2 LYS 636 HB3 0.54 0.01 -0.01 -0.04 1.79 2.29 1h5pA2 LYS 636 HG2 0.05 0.01 0.00 -0.04 1.46 1.49 1h5pA2 LYS 636 HG3 0.15 0.00 0.00 -0.04 1.46 1.57 1h5pA2 LYS 636 HD2 -0.32 -0.01 -0.01 -0.04 1.69 1.31 1h5pA2 LYS 636 HD3 -0.22 0.04 0.08 -0.04 1.68 1.54 1h5pA2 LYS 636 HE2 -0.18 0.01 0.04 -0.04 2.99 2.82 1h5pA2 LYS 636 HE3 -0.12 0.01 0.08 -0.04 2.99 2.92 1h5pA2 TRP 637 H 0.17 0.18 0.16 -0.55 7.97 7.93 1h5pA2 TRP 637 HA 0.03 0.31 0.60 -0.75 4.62 4.81 1h5pA2 TRP 637 HB2 -0.14 -0.01 0.02 -0.04 3.23 3.06 1h5pA2 TRP 637 HB3 -0.09 -0.02 -0.30 -0.04 3.23 2.79 1h5pA2 TRP 637 HD1 -0.03 -0.20 -0.79 -0.04 7.22 6.16 1h5pA2 TRP 637 HE1 -0.08 0.02 -0.15 -0.04 10.20 9.95 1h5pA2 TRP 637 HE3 -0.15 0.26 -0.02 -0.04 7.59 7.65 1h5pA2 TRP 637 HZ2 -0.48 0.01 -0.05 -0.04 7.44 6.87 1h5pA2 TRP 637 HZ3 -0.24 -0.01 -0.02 -0.04 7.13 6.82 1h5pA2 TRP 637 HH2 -0.52 -0.02 -0.03 -0.04 7.19 6.58 1h5pA2 PHE 638 H 0.18 0.45 0.24 -0.55 8.34 8.65 1h5pA2 PHE 638 HA 0.08 0.18 0.84 -0.75 4.62 4.96 1h5pA2 PHE 638 HB2 -0.07 0.07 -0.04 -0.04 3.15 3.07 1h5pA2 PHE 638 HB3 0.13 -0.10 -0.10 -0.04 3.06 2.95 1h5pA2 PHE 638 HD2 0.09 0.02 -0.25 -0.04 7.28 7.10 1h5pA2 PHE 638 HE2 0.09 -0.01 -0.11 -0.04 7.38 7.31 1h5pA2 PHE 638 HZ 0.08 0.00 -0.07 -0.04 7.32 7.29 1h5pA2 THR 639 H 0.19 0.14 0.15 -0.55 8.28 8.21 1h5pA2 THR 639 HA 0.03 0.27 0.72 -0.75 4.39 4.65 1h5pA2 THR 639 HB -0.04 -0.15 0.02 -0.04 4.32 4.11 1h5pA2 THR 639 HG23 -0.03 0.15 -0.38 -0.04 1.22 0.92 1h5pA2 PRO 640 HA 0.18 0.11 0.26 -0.51 4.44 4.48 1h5pA2 PRO 640 HB2 -0.65 -0.00 -0.02 -0.04 2.28 1.57 1h5pA2 PRO 640 HB3 0.10 0.08 0.03 -0.04 2.02 2.20 1h5pA2 PRO 640 HG2 -0.35 -0.04 -0.35 -0.04 2.03 1.24 1h5pA2 PRO 640 HG3 0.04 0.09 -0.04 -0.04 2.03 2.08 1h5pA2 PRO 640 HD2 -0.18 0.11 0.12 -0.04 3.68 3.68 1h5pA2 PRO 640 HD3 -0.02 0.24 0.16 -0.04 3.65 3.99 1h5pA2 ARG 641 H -0.05 0.00 -0.85 -0.55 8.46 7.01 1h5pA2 ARG 641 HA 0.11 0.17 0.71 -0.75 4.34 4.58 1h5pA2 ARG 641 HB2 -0.06 0.06 0.06 -0.04 1.90 1.93 1h5pA2 ARG 641 HB3 -0.04 -0.01 0.12 -0.04 1.80 1.83 1h5pA2 ARG 641 HG2 0.03 0.07 -0.01 -0.04 1.67 1.72 1h5pA2 ARG 641 HG3 0.07 0.01 -0.36 -0.04 1.67 1.35 1h5pA2 ARG 641 HD2 0.08 -0.00 -0.07 -0.04 3.22 3.19 1h5pA2 ARG 641 HD3 0.12 -0.02 0.05 -0.04 3.22 3.32 1h5pA2 GLU 642 H 0.11 0.08 0.09 -0.55 8.60 8.34 1h5pA2 GLU 642 HA 0.14 0.12 0.39 -0.75 4.29 4.19 1h5pA2 GLU 642 HB2 0.33 -0.16 0.16 -0.04 2.09 2.37 1h5pA2 GLU 642 HB3 0.36 0.10 0.10 -0.04 1.99 2.51 1h5pA2 GLU 642 HG2 0.10 0.04 0.07 -0.04 2.34 2.51 1h5pA2 GLU 642 HG3 0.09 -0.06 0.13 -0.04 2.34 2.46 1h5pA2 PHE 643 H 0.28 0.52 -0.47 -0.55 8.34 8.12 1h5pA2 PHE 643 HA -0.10 0.13 0.44 -0.75 4.62 4.34 1h5pA2 PHE 643 HB2 0.10 -0.01 -0.25 -0.04 3.15 2.94 1h5pA2 PHE 643 HB3 0.06 0.01 -0.20 -0.04 3.06 2.88 1h5pA2 PHE 643 HD2 -0.13 -0.02 -0.15 -0.04 7.28 6.93 1h5pA2 PHE 643 HE2 -0.09 -0.03 -0.20 -0.04 7.38 7.02 1h5pA2 PHE 643 HZ -0.05 0.24 -0.44 -0.04 7.32 7.04 1h5pA2 GLU 644 H 0.16 0.23 -0.42 -0.55 8.60 8.02 1h5pA2 GLU 644 HA -0.04 0.05 0.33 -0.75 4.29 3.87 1h5pA2 GLU 644 HB2 0.19 0.16 0.20 -0.04 2.09 2.59 1h5pA2 GLU 644 HB3 0.13 0.20 0.20 -0.04 1.99 2.49 1h5pA2 GLU 644 HG2 0.05 -0.21 -0.13 -0.04 2.34 2.00 1h5pA2 GLU 644 HG3 0.09 -0.00 -0.04 -0.04 2.34 2.35 1h5pA2 ILE 645 H 0.05 0.34 -0.48 -0.55 8.25 7.61 1h5pA2 ILE 645 HA 0.01 -0.19 0.03 -0.75 4.18 3.27 1h5pA2 ILE 645 HB 0.06 0.08 0.04 -0.04 1.89 2.03 1h5pA2 ILE 645 HG12 0.04 0.13 -0.01 -0.04 1.49 1.61 1h5pA2 ILE 645 HG13 0.05 -0.20 -0.17 -0.04 1.21 0.84 1h5pA2 ILE 645 HG23 0.03 0.02 -0.17 -0.04 0.93 0.76 1h5pA2 ILE 645 HD13 0.07 0.03 -0.08 -0.04 0.88 0.87 1h5pA2 GLU 646 H -0.06 0.25 -0.23 -0.55 8.60 8.01 1h5pA2 GLU 646 HA -0.07 0.11 0.42 -0.75 4.29 4.00 1h5pA2 GLU 646 HB2 -0.13 0.04 0.11 -0.04 2.09 2.07 1h5pA2 GLU 646 HB3 -0.25 0.03 -0.02 -0.04 1.99 1.72 1h5pA2 GLU 646 HG2 -0.06 0.00 0.03 -0.04 2.34 2.27 1h5pA2 GLU 646 HG3 -0.18 -0.05 -0.02 -0.04 2.34 2.05 1h5pA2 GLY 647 H -0.28 0.35 -0.29 -0.55 8.43 7.66 1h5pA2 GLY 647 HA2 -0.40 -0.04 0.18 -0.51 4.01 3.24 1h5pA2 GLY 647 HA3 -0.25 0.16 0.63 -0.51 4.01 4.03 1h5pA2 ASP 648 H -0.11 0.18 -0.40 -0.55 8.40 7.52 1h5pA2 ASP 648 HA -0.06 0.22 0.92 -0.75 4.63 4.96 1h5pA2 ASP 648 HB2 -0.05 0.01 0.02 -0.04 2.71 2.65 1h5pA2 ASP 648 HB3 -0.02 -0.38 0.22 -0.04 2.70 2.47 1h5pA2 ARG 649 H -0.02 0.11 0.29 -0.55 8.46 8.29 1h5pA2 ARG 649 HA -0.01 0.30 0.49 -0.75 4.34 4.37 1h5pA2 ARG 649 HB2 -0.01 0.31 -0.20 -0.04 1.90 1.96 1h5pA2 ARG 649 HB3 0.00 -0.28 -0.05 -0.04 1.80 1.43 1h5pA2 ARG 649 HG2 -0.00 -0.03 0.03 -0.04 1.67 1.64 1h5pA2 ARG 649 HG3 0.00 -0.07 0.08 -0.04 1.67 1.64 1h5pA2 ARG 649 HD2 -0.00 -0.05 0.10 -0.04 3.22 3.23 1h5pA2 ARG 649 HD3 -0.01 0.26 0.24 -0.04 3.22 3.66 1h5pA2 GLY 650 H 0.01 0.04 0.13 -0.55 8.43 8.07 1h5pA2 GLY 650 HA2 0.04 0.33 0.89 -0.51 4.01 4.76 1h5pA2 GLY 650 HA3 0.05 0.03 0.24 -0.51 4.01 3.82 1h5pA2 ALA 651 H 0.02 0.19 -0.20 -0.55 8.40 7.86 1h5pA2 ALA 651 HA 0.02 0.15 0.41 -0.75 4.34 4.17 1h5pA2 ALA 651 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 1h5pA2 SER 652 H 0.02 -0.10 -0.51 -0.55 8.46 7.33 1h5pA2 SER 652 HA 0.01 0.12 0.33 -0.75 4.49 4.19 1h5pA2 SER 652 HB2 0.03 0.07 -0.17 -0.04 3.95 3.84 1h5pA2 SER 652 HB3 0.01 0.07 0.06 -0.04 3.93 4.02 1h5pA2 LYS 653 H 0.04 0.28 -0.67 -0.55 8.42 7.52 1h5pA2 LYS 653 HA 0.06 0.07 0.30 -0.75 4.32 4.00 1h5pA2 LYS 653 HB2 0.01 0.14 -0.22 -0.04 1.87 1.76 1h5pA2 LYS 653 HB3 -0.00 -0.06 0.29 -0.04 1.79 1.97 1h5pA2 LYS 653 HG2 0.00 -0.01 0.00 -0.04 1.46 1.41 1h5pA2 LYS 653 HG3 0.03 -0.06 -0.06 -0.04 1.46 1.33 1h5pA2 LYS 653 HD2 0.02 0.06 -0.00 -0.04 1.69 1.73 1h5pA2 LYS 653 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.65 1h5pA2 LYS 653 HE2 0.04 0.00 0.00 -0.04 2.99 2.99 1h5pA2 LYS 653 HE3 0.05 -0.05 0.00 -0.04 2.99 2.96 1h5pA2 ASN 654 H -0.03 0.51 0.37 -0.55 8.53 8.84 1h5pA2 ASN 654 HA -0.23 0.03 0.52 -0.75 4.76 4.33 1h5pA2 ASN 654 HB2 -0.16 -0.26 0.11 -0.04 2.88 2.54 1h5pA2 ASN 654 HB3 -0.21 0.05 0.14 -0.04 2.79 2.73 1h5pA2 ASN 654 HD21 -0.04 -0.20 0.11 -0.04 7.03 6.85 1h5pA2 ASN 654 HD22 -0.03 0.08 0.13 -0.04 7.74 7.88 1h5pA2 TRP 655 H -0.46 0.25 0.28 -0.55 7.97 7.50 1h5pA2 TRP 655 HA 0.04 0.14 0.54 -0.75 4.62 4.59 1h5pA2 TRP 655 HB2 0.08 0.08 0.01 -0.04 3.23 3.36 1h5pA2 TRP 655 HB3 0.06 0.09 0.06 -0.04 3.23 3.40 1h5pA2 TRP 655 HD1 0.04 0.14 0.09 -0.04 7.22 7.45 1h5pA2 TRP 655 HE1 0.03 0.08 0.03 -0.04 10.20 10.30 1h5pA2 TRP 655 HE3 0.10 0.01 -0.44 -0.04 7.59 7.21 1h5pA2 TRP 655 HZ2 0.01 0.10 0.02 -0.04 7.44 7.53 1h5pA2 TRP 655 HZ3 0.09 0.03 -0.04 -0.04 7.13 7.17 1h5pA2 TRP 655 HH2 -0.00 0.09 -0.00 -0.04 7.19 7.24 1h5pA2 LYS 656 H -0.84 0.10 -0.08 -0.55 8.42 7.05 1h5pA2 LYS 656 HA 0.13 0.17 0.61 -0.75 4.32 4.48 1h5pA2 LYS 656 HB2 -0.26 -0.06 -0.08 -0.04 1.87 1.43 1h5pA2 LYS 656 HB3 -0.68 0.09 0.00 -0.04 1.79 1.16 1h5pA2 LYS 656 HG2 -1.77 0.03 0.06 -0.04 1.46 -0.27 1h5pA2 LYS 656 HG3 -0.65 -0.10 0.04 -0.04 1.46 0.72 1h5pA2 LYS 656 HD2 -0.30 0.02 -0.03 -0.04 1.69 1.33 1h5pA2 LYS 656 HD3 -0.36 0.05 -0.06 -0.04 1.68 1.27 1h5pA2 LYS 656 HE2 -0.24 0.09 0.00 -0.04 2.99 2.80 1h5pA2 LYS 656 HE3 -0.50 0.02 0.01 -0.04 2.99 2.47 1h5pA2 LEU 657 H -0.13 0.07 -0.41 -0.55 8.37 7.35 1h5pA2 LEU 657 HA -0.02 0.11 0.88 -0.75 4.35 4.57 1h5pA2 LEU 657 HB2 -0.10 -0.06 0.07 -0.04 1.64 1.51 1h5pA2 LEU 657 HB3 -0.04 0.12 -0.03 -0.04 1.64 1.64 1h5pA2 LEU 657 HG -0.07 -0.11 -0.06 -0.04 1.64 1.36 1h5pA2 LEU 657 HD13 -0.06 0.02 0.01 -0.04 0.93 0.86 1h5pA2 LEU 657 HD23 -0.01 0.02 0.06 -0.04 0.89 0.91 1h5pA2 SER 658 H 0.02 0.14 -0.09 -0.55 8.46 7.98 1h5pA2 SER 658 HA 0.01 0.11 0.53 -0.75 4.49 4.39 1h5pA2 SER 658 HB2 0.03 -0.03 0.05 -0.04 3.95 3.96 1h5pA2 SER 658 HB3 0.08 0.05 0.15 -0.04 3.93 4.18 1h5pA2 ILE 659 H 0.11 0.11 -0.28 -0.55 8.25 7.64 1h5pA2 ILE 659 HA 0.06 0.17 0.87 -0.75 4.18 4.51 1h5pA2 ILE 659 HB 0.24 0.02 0.03 -0.04 1.89 2.14 1h5pA2 ILE 659 HG12 0.06 0.00 -0.19 -0.04 1.49 1.33 1h5pA2 ILE 659 HG13 0.18 -0.06 -0.06 -0.04 1.21 1.23 1h5pA2 ILE 659 HG23 0.23 0.03 -0.21 -0.04 0.93 0.95 1h5pA2 ILE 659 HD13 0.36 0.04 -0.01 -0.04 0.88 1.23 1h5pA2 ARG 660 H 0.07 0.45 0.06 -0.55 8.46 8.48 1h5pA2 ARG 660 HA 0.07 0.09 0.68 -0.75 4.34 4.43 1h5pA2 ARG 660 HB2 0.02 -0.07 -0.15 -0.04 1.90 1.66 1h5pA2 ARG 660 HB3 0.01 0.01 -0.24 -0.04 1.80 1.54 1h5pA2 ARG 660 HG2 0.02 -0.00 -0.30 -0.04 1.67 1.35 1h5pA2 ARG 660 HG3 0.01 0.37 0.13 -0.04 1.67 2.13 1h5pA2 ARG 660 HD2 -0.02 -0.02 -0.09 -0.04 3.22 3.05 1h5pA2 ARG 660 HD3 -0.01 0.03 -0.07 -0.04 3.22 3.13 1h5pA2 CYS 661 H 0.07 0.29 -0.32 -0.55 8.50 7.99 1h5pA2 CYS 661 HA 0.01 0.27 1.06 -0.75 4.58 5.17 1h5pA2 CYS 661 HB2 0.09 -0.05 -0.05 -0.04 2.97 2.92 1h5pA2 CYS 661 HB3 0.05 -0.05 0.19 -0.04 2.97 3.12 1h5pA2 GLY 662 H -0.00 0.16 -0.30 -0.55 8.43 7.74 1h5pA2 GLY 662 HA2 -0.01 0.09 0.36 -0.51 4.01 3.94 1h5pA2 GLY 662 HA3 -0.02 0.03 0.24 -0.51 4.01 3.75 1h5pA2 GLY 663 H -0.00 -0.06 -1.37 -0.55 8.43 6.45 1h5pA2 GLY 663 HA2 -0.21 0.13 0.43 -0.51 4.01 3.86 1h5pA2 GLY 663 HA3 -0.13 0.04 0.24 -0.51 4.01 3.65 1h5pA2 TYR 664 H 0.10 0.40 0.10 -0.55 8.29 8.34 1h5pA2 TYR 664 HA 0.04 0.18 0.94 -0.75 4.56 4.96 1h5pA2 TYR 664 HB2 0.10 0.04 0.12 -0.04 3.06 3.28 1h5pA2 TYR 664 HB3 0.06 -0.03 0.02 -0.04 2.98 2.99 1h5pA2 TYR 664 HD2 0.06 -0.02 0.01 -0.04 7.15 7.16 1h5pA2 TYR 664 HE2 0.04 0.01 -0.02 -0.04 6.85 6.83 1h5pA2 THR 665 H 0.14 0.16 0.21 -0.55 8.28 8.24 1h5pA2 THR 665 HA 0.11 0.09 0.62 -0.75 4.39 4.46 1h5pA2 THR 665 HB 0.07 0.40 0.34 -0.04 4.32 5.08 1h5pA2 THR 665 HG23 0.05 0.03 0.06 -0.04 1.22 1.32 1h5pA2 LEU 666 H 0.13 0.50 0.31 -0.55 8.37 8.77 1h5pA2 LEU 666 HA 0.21 0.11 0.50 -0.75 4.35 4.42 1h5pA2 LEU 666 HB2 0.18 -0.10 0.26 -0.04 1.64 1.94 1h5pA2 LEU 666 HB3 0.32 0.00 0.08 -0.04 1.64 2.00 1h5pA2 LEU 666 HG 0.57 -0.03 -0.00 -0.04 1.64 2.14 1h5pA2 LEU 666 HD13 0.38 0.02 -0.06 -0.04 0.93 1.22 1h5pA2 LEU 666 HD23 0.26 0.05 -0.02 -0.04 0.89 1.14 1h5pA2 LYS 667 H 0.01 0.62 -0.01 -0.55 8.42 8.48 1h5pA2 LYS 667 HA -0.07 0.10 0.38 -0.75 4.32 3.98 1h5pA2 LYS 667 HB2 -0.11 -0.11 -0.18 -0.04 1.87 1.44 1h5pA2 LYS 667 HB3 -0.03 0.01 -0.00 -0.04 1.79 1.73 1h5pA2 LYS 667 HG2 -0.06 0.05 -0.01 -0.04 1.46 1.40 1h5pA2 LYS 667 HG3 -0.10 -0.02 -0.04 -0.04 1.46 1.27 1h5pA2 LYS 667 HD2 -0.04 0.03 -0.05 -0.04 1.69 1.59 1h5pA2 LYS 667 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.51 1h5pA2 LYS 667 HE2 -0.01 -0.04 -0.16 -0.04 2.99 2.75 1h5pA2 LYS 667 HE3 -0.03 -0.00 -0.36 -0.04 2.99 2.56 1h5pA2 VAL 668 H 0.05 0.09 -0.34 -0.55 8.24 7.50 1h5pA2 VAL 668 HA -0.01 0.16 0.49 -0.75 4.13 4.01 1h5pA2 VAL 668 HB 0.16 0.06 0.03 -0.04 2.12 2.33 1h5pA2 VAL 668 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.89 1h5pA2 VAL 668 HG23 0.09 0.00 0.05 -0.04 0.95 1.05 1h5pA2 LEU 669 H 0.10 0.39 -0.28 -0.55 8.37 8.04 1h5pA2 LEU 669 HA 0.13 0.03 0.50 -0.75 4.35 4.25 1h5pA2 LEU 669 HB2 0.19 0.11 0.21 -0.04 1.64 2.11 1h5pA2 LEU 669 HB3 0.24 0.00 -0.04 -0.04 1.64 1.80 1h5pA2 LEU 669 HG 0.59 -0.09 0.07 -0.04 1.64 2.17 1h5pA2 LEU 669 HD13 0.26 0.06 -0.01 -0.04 0.93 1.20 1h5pA2 LEU 669 HD23 0.12 0.01 -0.05 -0.04 0.89 0.92 1h5pA2 MET 670 H 0.05 0.49 -0.28 -0.55 8.47 8.19 1h5pA2 MET 670 HA 0.02 -0.02 0.62 -0.75 4.52 4.39 1h5pA2 MET 670 HB2 0.00 -0.02 0.14 -0.04 2.15 2.23 1h5pA2 MET 670 HB3 0.05 -0.04 0.13 -0.04 2.03 2.12 1h5pA2 MET 670 HG2 -0.02 0.02 0.20 -0.04 2.63 2.79 1h5pA2 MET 670 HG3 -0.02 0.24 -0.09 -0.04 2.56 2.65 1h5pA2 MET 670 HE3 -0.07 -0.04 -0.03 -0.04 2.10 1.92 1h5pA2 GLU 671 H -0.03 0.02 -0.73 -0.55 8.60 7.32 1h5pA2 GLU 671 HA -0.06 0.22 0.80 -0.75 4.29 4.50 1h5pA2 GLU 671 HB2 -0.04 0.00 0.17 -0.04 2.09 2.18 1h5pA2 GLU 671 HB3 -0.06 -0.02 -0.01 -0.04 1.99 1.86 1h5pA2 GLU 671 HG2 -0.04 -0.04 -0.08 -0.04 2.34 2.14 1h5pA2 GLU 671 HG3 -0.04 -0.09 0.02 -0.04 2.34 2.19 1h5pA2 ASN 672 H -0.11 0.13 -0.11 -0.55 8.53 7.89 1h5pA2 ASN 672 HA -0.20 0.07 0.48 -0.75 4.76 4.35 1h5pA2 ASN 672 HB2 -0.28 -0.06 0.29 -0.04 2.88 2.79 1h5pA2 ASN 672 HB3 -0.53 0.00 0.04 -0.04 2.79 2.26 1h5pA2 ASN 672 HD21 -0.17 -0.07 -0.09 -0.04 7.03 6.66 1h5pA2 ASN 672 HD22 -0.68 -0.07 -0.07 -0.04 7.74 6.88 1h5pA2 LYS 673 H -0.38 -0.05 0.09 -0.55 8.42 7.53 1h5pA2 LYS 673 HA -0.17 0.13 0.20 -0.75 4.32 3.72 1h5pA2 LYS 673 HB2 -0.18 0.01 0.04 -0.04 1.87 1.70 1h5pA2 LYS 673 HB3 -0.27 0.26 -0.22 -0.04 1.79 1.52 1h5pA2 LYS 673 HG2 -0.70 -0.03 -0.23 -0.04 1.46 0.46 1h5pA2 LYS 673 HG3 -0.74 -0.00 -0.35 -0.04 1.46 0.33 1h5pA2 LYS 673 HD2 -0.05 -0.11 -0.25 -0.04 1.69 1.24 1h5pA2 LYS 673 HD3 -0.08 0.00 -0.16 -0.04 1.68 1.40 1h5pA2 LYS 673 HE2 -0.13 -0.00 -0.07 -0.04 2.99 2.74 1h5pA2 LYS 673 HE3 -0.13 0.19 -0.12 -0.04 2.99 2.89 1h5pA2 PHE 674 H -0.70 -0.07 0.17 -0.55 8.34 7.19 1h5pA2 PHE 674 HA -0.35 0.10 0.39 -0.75 4.62 4.01 1h5pA2 PHE 674 HB2 -0.10 0.00 0.04 -0.04 3.15 3.05 1h5pA2 PHE 674 HB3 -0.39 0.01 -0.01 -0.04 3.06 2.62 1h5pA2 PHE 674 HD2 -0.21 0.03 0.03 -0.04 7.28 7.08 1h5pA2 PHE 674 HE2 0.05 -0.03 0.01 -0.04 7.38 7.37 1h5pA2 PHE 674 HZ 0.04 -0.20 0.09 -0.04 7.32 7.21 1h5pA2 LEU 675 H 0.00 0.24 -0.08 -0.55 8.37 7.99 1h5pA2 LEU 675 HA 0.02 -0.12 0.35 -0.75 4.35 3.84 1h5pA2 LEU 675 HB2 -0.02 0.15 0.05 -0.04 1.64 1.79 1h5pA2 LEU 675 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.57 1h5pA2 LEU 675 HG -0.06 0.33 -0.83 -0.04 1.64 1.04 1h5pA2 LEU 675 HD13 -0.03 -0.02 -0.27 -0.04 0.93 0.56 1h5pA2 LEU 675 HD23 -0.07 -0.00 -0.37 -0.04 0.89 0.41 1h5pA2 PRO 676 HA -0.08 0.07 0.20 -0.51 4.44 4.12 1h5pA2 PRO 676 HB2 -0.13 -0.03 -0.06 -0.04 2.28 2.02 1h5pA2 PRO 676 HB3 -0.88 0.02 0.01 -0.04 2.02 1.13 1h5pA2 PRO 676 HG2 0.21 -0.04 0.03 -0.04 2.03 2.18 1h5pA2 PRO 676 HG3 0.39 0.02 -0.04 -0.04 2.03 2.35 1h5pA2 PRO 676 HD2 0.07 0.06 0.10 -0.04 3.68 3.86 1h5pA2 PRO 676 HD3 0.14 0.05 -0.25 -0.04 3.65 3.55 1h5pA2 GLU 677 H -0.02 -0.07 -0.35 -0.55 8.60 7.61 1h5pA2 GLU 677 HA -0.05 0.08 0.34 -0.75 4.29 3.91 1h5pA2 GLU 677 HB2 -0.00 0.01 0.02 -0.04 2.09 2.08 1h5pA2 GLU 677 HB3 0.01 -0.06 0.06 -0.04 1.99 1.96 1h5pA2 GLU 677 HG2 -0.01 -0.03 -0.06 -0.04 2.34 2.20 1h5pA2 GLU 677 HG3 -0.01 -0.23 -0.04 -0.04 2.34 2.02 1h5pA2 PRO 678 HA -0.00 0.08 0.37 -0.51 4.44 4.39 1h5pA2 PRO 678 HB2 -0.00 -0.04 0.09 -0.04 2.28 2.29 1h5pA2 PRO 678 HB3 0.00 -0.02 0.11 -0.04 2.02 2.07 1h5pA2 PRO 678 HG2 -0.01 -0.09 0.15 -0.04 2.03 2.04 1h5pA2 PRO 678 HG3 -0.02 0.29 0.25 -0.04 2.03 2.51 1h5pA2 PRO 678 HD2 -0.02 -0.05 0.23 -0.04 3.68 3.80 1h5pA2 PRO 678 HD3 -0.05 0.22 0.26 -0.04 3.65 4.03 1h5pA2 PRO 679 HA 0.00 0.03 0.33 -0.51 4.44 4.29 1h5pA2 PRO 679 HB2 -0.00 -0.07 -0.04 -0.04 2.28 2.13 1h5pA2 PRO 679 HB3 0.00 0.01 -0.01 -0.04 2.02 1.98 1h5pA2 PRO 679 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 1h5pA2 PRO 679 HG3 0.00 0.03 0.03 -0.04 2.03 2.06 1h5pA2 PRO 679 HD2 -0.00 -0.03 -0.17 -0.04 3.68 3.43 1h5pA2 PRO 679 HD3 -0.00 0.11 0.12 -0.04 3.65 3.83 1h5pA2 SER 680 H -0.00 -0.02 -0.27 -0.55 8.46 7.62 1h5pA2 SER 680 HA -0.01 -0.08 0.27 -0.75 4.49 3.91 1h5pA2 SER 680 HB2 0.00 0.11 0.14 -0.04 3.95 4.16 1h5pA2 SER 680 HB3 -0.01 -0.04 -0.00 -0.04 3.93 3.84 1h5pA2 THR 681 H -0.01 0.12 0.02 -0.55 8.28 7.86 1h5pA2 THR 681 HA -0.01 0.21 0.82 -0.75 4.39 4.66 1h5pA2 THR 681 HB -0.01 -0.00 -0.08 -0.04 4.32 4.18 1h5pA2 THR 681 HG23 -0.00 0.07 -0.36 -0.04 1.22 0.89 1h5pA2 ARG 682 H -0.02 0.23 0.01 -0.55 8.46 8.13 1h5pA2 ARG 682 HA -0.03 0.18 0.88 -0.75 4.34 4.61 1h5pA2 ARG 682 HB2 -0.03 -0.03 0.08 -0.04 1.90 1.88 1h5pA2 ARG 682 HB3 -0.05 0.11 -0.04 -0.04 1.80 1.79 1h5pA2 ARG 682 HG2 -0.04 -0.05 -0.21 -0.04 1.67 1.34 1h5pA2 ARG 682 HG3 -0.03 -0.01 0.04 -0.04 1.67 1.63 1h5pA2 ARG 682 HD2 -0.07 0.07 -0.08 -0.04 3.22 3.11 1h5pA2 ARG 682 HD3 -0.06 0.06 -0.09 -0.04 3.22 3.08 1h5pA2 LYS 683 H -0.02 0.25 0.05 -0.55 8.42 8.14 1h5pA2 LYS 683 HA -0.01 0.17 0.69 -0.75 4.32 4.41 1h5pA2 LYS 683 HB2 -0.01 0.02 0.06 -0.04 1.87 1.89 1h5pA2 LYS 683 HB3 -0.01 0.01 -0.05 -0.04 1.79 1.70 1h5pA2 LYS 683 HG2 -0.01 0.04 0.02 -0.04 1.46 1.46 1h5pA2 LYS 683 HG3 -0.01 -0.01 -0.08 -0.04 1.46 1.33 1h5pA2 LYS 683 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1h5pA2 LYS 683 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 1h5pA2 LYS 683 HE2 -0.01 0.00 0.03 -0.04 2.99 2.97 1h5pA2 LYS 683 HE3 -0.01 0.01 0.00 -0.04 2.99 2.96 1h5pA2 LYS 684 H -0.02 0.12 0.02 -0.55 8.42 7.98 1h5pA2 LYS 684 HA -0.02 0.09 0.79 -0.75 4.32 4.43 1h5pA2 LYS 684 HB2 -0.02 0.06 -0.05 -0.04 1.87 1.83 1h5pA2 LYS 684 HB3 -0.02 0.02 -0.07 -0.04 1.79 1.69 1h5pA2 LYS 684 HG2 -0.02 -0.15 0.05 -0.04 1.46 1.30 1h5pA2 LYS 684 HG3 -0.02 0.11 0.11 -0.04 1.46 1.62 1h5pA2 LYS 684 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.65 1h5pA2 LYS 684 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 1h5pA2 LYS 684 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1h5pA2 LYS 684 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1h5pA2 VAL 685 H -0.02 0.08 0.01 -0.55 8.24 7.75 1h5pA2 VAL 685 HA -0.04 0.22 0.48 -0.75 4.13 4.04 1h5pA2 VAL 685 HB -0.04 -0.12 0.20 -0.04 2.12 2.13 1h5pA2 VAL 685 HG13 -0.04 0.04 -0.02 -0.04 0.97 0.91 1h5pA2 VAL 685 HG23 -0.02 -0.01 0.10 -0.04 0.95 0.97 1h5pA2 THR 686 H -0.03 0.06 0.09 -0.55 8.28 7.86 1h5pA2 THR 686 HA -0.02 -0.03 0.38 -0.75 4.39 3.97 1h5pA2 THR 686 HB -0.02 0.19 0.16 -0.04 4.32 4.60 1h5pA2 THR 686 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.09 1h5pA2 ILE 687 H -0.03 0.15 0.11 -0.55 8.25 7.93 1h5pA2 ILE 687 HA -0.03 0.16 0.85 -0.75 4.18 4.40 1h5pA2 ILE 687 HB -0.06 0.20 -0.21 -0.04 1.89 1.77 1h5pA2 ILE 687 HG12 -0.08 -0.01 -0.19 -0.04 1.49 1.17 1h5pA2 ILE 687 HG13 -0.04 -0.23 0.03 -0.04 1.21 0.92 1h5pA2 ILE 687 HG23 -0.07 0.00 -0.00 -0.04 0.93 0.82 1h5pA2 ILE 687 HD13 -0.10 0.01 -0.15 -0.04 0.88 0.60 1h5pA2 LYS 688 H -0.01 0.14 0.03 -0.55 8.42 8.01 1h5pA2 LYS 688 HA 0.00 0.24 0.65 -0.75 4.32 4.46 1h5pA2 LYS 688 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 1h5pA2 LYS 688 HB3 -0.00 0.05 -0.19 -0.04 1.79 1.61 1h5pA2 LYS 688 HG2 -0.01 0.03 -0.08 -0.04 1.46 1.37 1h5pA2 LYS 688 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 1h5pA2 LYS 688 HD2 0.00 0.01 -0.02 -0.04 1.69 1.65 1h5pA2 LYS 688 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1h5pA2 LYS 688 HE2 0.01 0.00 0.01 -0.04 2.99 2.96 1h5pA2 LYS 688 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96