============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 6 1.000 47.446 43.996 25.508 -99.200 -91.000 TYR 15 0.840 55.788 38.699 33.887 -99.200 -91.000 HIS 17 0.900 52.601 31.421 27.992 -99.200 -91.000 PHE 21 1.000 55.248 37.393 23.221 -99.200 -91.000 PHE 36 1.000 52.867 39.001 28.866 -99.200 -91.000 HIS 43 0.900 53.400 39.197 17.972 -99.200 -91.000 TYR 55 0.840 44.300 27.789 22.174 -99.200 -91.000 TYR 64 0.840 46.290 38.997 14.627 -99.200 -91.000 PHE 65 1.000 55.031 32.685 12.671 -99.200 -91.000 PHE 81 1.000 47.557 38.581 25.731 -99.200 -91.000 TRP 85 1.040 52.628 29.308 22.455 -99.200 -91.000 TRP6 85 1.020 50.326 29.290 22.991 -99.200 -91.000 TYR 97 0.840 50.724 28.879 14.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tfoA1 LEU 595 HA -0.06 0.03 0.11 -0.75 4.35 3.68 1tfoA1 LEU 595 HB2 0.01 -0.19 0.01 -0.04 1.64 1.43 1tfoA1 LEU 595 HB3 -0.02 0.02 -0.22 -0.04 1.64 1.38 1tfoA1 LEU 595 HG -0.01 -0.04 -0.05 -0.04 1.64 1.50 1tfoA1 LEU 595 HD13 -0.06 0.05 -0.12 -0.04 0.93 0.76 1tfoA1 LEU 595 HD23 -0.02 0.00 0.02 -0.04 0.89 0.86 1tfoA1 ASP 596 H 0.03 0.08 -0.02 -0.55 8.40 7.94 1tfoA1 ASP 596 HA 0.09 0.04 0.03 -0.75 4.63 4.04 1tfoA1 ASP 596 HB2 0.05 0.15 0.22 -0.04 2.71 3.08 1tfoA1 ASP 596 HB3 0.06 -0.74 0.31 -0.04 2.70 2.28 1tfoA1 SER 597 H 0.11 0.40 0.17 -0.55 8.46 8.59 1tfoA1 SER 597 HA 0.04 0.04 0.64 -0.75 4.49 4.46 1tfoA1 SER 597 HB2 0.04 0.04 -0.04 -0.04 3.95 3.94 1tfoA1 SER 597 HB3 0.03 -0.03 -0.02 -0.04 3.93 3.86 1tfoA1 GLY 598 H 0.03 0.17 0.15 -0.55 8.43 8.24 1tfoA1 GLY 598 HA2 0.01 0.06 0.35 -0.51 4.01 3.91 1tfoA1 GLY 598 HA3 0.04 0.14 0.85 -0.51 4.01 4.53 1tfoA1 ARG 599 H -0.12 0.19 0.19 -0.55 8.46 8.16 1tfoA1 ARG 599 HA -0.11 0.13 0.49 -0.75 4.34 4.10 1tfoA1 ARG 599 HB2 -0.26 0.18 0.34 -0.04 1.90 2.12 1tfoA1 ARG 599 HB3 -0.19 0.02 0.17 -0.04 1.80 1.76 1tfoA1 ARG 599 HG2 -0.40 -0.03 0.09 -0.04 1.67 1.29 1tfoA1 ARG 599 HG3 -1.51 -0.04 -0.18 -0.04 1.67 -0.09 1tfoA1 ARG 599 HD2 -0.52 -0.02 -0.05 -0.04 3.22 2.59 1tfoA1 ARG 599 HD3 -0.35 -0.01 -0.04 -0.04 3.22 2.78 1tfoA1 PHE 600 H 0.05 0.10 -0.80 -0.55 8.34 7.14 1tfoA1 PHE 600 HA 0.06 0.17 0.92 -0.75 4.62 5.01 1tfoA1 PHE 600 HB2 -0.06 0.17 -0.01 -0.04 3.15 3.21 1tfoA1 PHE 600 HB3 -0.07 -0.03 -0.05 -0.04 3.06 2.87 1tfoA1 PHE 600 HD2 -0.25 0.04 0.01 -0.04 7.28 7.04 1tfoA1 PHE 600 HE2 -0.76 0.00 -0.04 -0.04 7.38 6.55 1tfoA1 PHE 600 HZ -0.37 -0.03 -0.09 -0.04 7.32 6.79 1tfoA1 SER 601 H 0.26 0.32 0.16 -0.55 8.46 8.64 1tfoA1 SER 601 HA 0.10 0.13 0.67 -0.75 4.49 4.63 1tfoA1 SER 601 HB2 0.08 -0.03 0.12 -0.04 3.95 4.08 1tfoA1 SER 601 HB3 0.09 0.21 -0.15 -0.04 3.93 4.04 1tfoA1 ARG 602 H 0.06 0.21 0.17 -0.55 8.46 8.35 1tfoA1 ARG 602 HA 0.06 0.15 0.45 -0.75 4.34 4.24 1tfoA1 ARG 602 HB2 0.03 0.01 0.14 -0.04 1.90 2.03 1tfoA1 ARG 602 HB3 0.04 0.01 0.16 -0.04 1.80 1.96 1tfoA1 ARG 602 HG2 0.03 0.02 -0.19 -0.04 1.67 1.48 1tfoA1 ARG 602 HG3 0.02 -0.00 0.03 -0.04 1.67 1.67 1tfoA1 ARG 602 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1tfoA1 ARG 602 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 1tfoA1 LYS 603 H 0.07 0.08 -0.05 -0.55 8.42 7.96 1tfoA1 LYS 603 HA 0.06 0.11 0.36 -0.75 4.32 4.10 1tfoA1 LYS 603 HB2 0.05 0.03 0.11 -0.04 1.87 2.02 1tfoA1 LYS 603 HB3 0.07 -0.05 0.10 -0.04 1.79 1.87 1tfoA1 LYS 603 HG2 0.07 0.04 -0.22 -0.04 1.46 1.30 1tfoA1 LYS 603 HG3 0.05 0.02 0.01 -0.04 1.46 1.49 1tfoA1 LYS 603 HD2 0.05 0.00 -0.02 -0.04 1.69 1.68 1tfoA1 LYS 603 HD3 0.04 0.04 -0.03 -0.04 1.68 1.69 1tfoA1 LYS 603 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1tfoA1 LYS 603 HE3 0.04 -0.04 0.02 -0.04 2.99 2.97 1tfoA1 GLN 604 H 0.13 0.06 -0.16 -0.55 8.47 7.95 1tfoA1 GLN 604 HA 0.14 0.08 0.33 -0.75 4.36 4.16 1tfoA1 GLN 604 HB2 0.14 -0.04 0.08 -0.04 2.15 2.29 1tfoA1 GLN 604 HB3 0.29 -0.04 0.04 -0.04 2.02 2.26 1tfoA1 GLN 604 HG2 0.12 0.34 0.02 -0.04 2.40 2.84 1tfoA1 GLN 604 HG3 0.21 0.00 -0.16 -0.04 2.39 2.40 1tfoA1 GLN 604 HE21 0.03 -0.12 0.04 -0.04 6.97 6.87 1tfoA1 GLN 604 HE22 -0.08 0.61 0.20 -0.04 7.69 8.38 1tfoA1 LEU 605 H 0.22 0.31 -0.30 -0.55 8.37 8.05 1tfoA1 LEU 605 HA 0.45 0.06 0.29 -0.75 4.35 4.39 1tfoA1 LEU 605 HB2 0.13 0.07 0.14 -0.04 1.64 1.94 1tfoA1 LEU 605 HB3 0.24 -0.05 -0.04 -0.04 1.64 1.75 1tfoA1 LEU 605 HG 0.12 -0.04 0.04 -0.04 1.64 1.72 1tfoA1 LEU 605 HD13 -0.15 0.00 -0.13 -0.04 0.93 0.61 1tfoA1 LEU 605 HD23 -0.42 0.01 -0.07 -0.04 0.89 0.36 1tfoA1 ASP 606 H 0.15 0.51 -0.26 -0.55 8.40 8.25 1tfoA1 ASP 606 HA 0.09 -0.03 0.44 -0.75 4.63 4.37 1tfoA1 ASP 606 HB2 0.05 0.02 0.12 -0.04 2.71 2.86 1tfoA1 ASP 606 HB3 0.07 0.15 0.22 -0.04 2.70 3.10 1tfoA1 LYS 607 H 0.13 0.53 -0.00 -0.55 8.42 8.52 1tfoA1 LYS 607 HA 0.07 0.04 0.44 -0.75 4.32 4.12 1tfoA1 LYS 607 HB2 0.06 -0.04 0.14 -0.04 1.87 2.00 1tfoA1 LYS 607 HB3 0.08 -0.03 0.11 -0.04 1.79 1.91 1tfoA1 LYS 607 HG2 0.15 0.35 0.05 -0.04 1.46 1.98 1tfoA1 LYS 607 HG3 0.10 -0.03 -0.11 -0.04 1.46 1.37 1tfoA1 LYS 607 HD2 0.10 -0.07 -0.14 -0.04 1.69 1.54 1tfoA1 LYS 607 HD3 0.08 0.00 -0.01 -0.04 1.68 1.71 1tfoA1 LYS 607 HE2 0.06 0.00 -0.01 -0.04 2.99 3.00 1tfoA1 LYS 607 HE3 0.06 -0.01 -0.00 -0.04 2.99 3.00 1tfoA1 LYS 608 H 0.27 0.32 -0.62 -0.55 8.42 7.83 1tfoA1 LYS 608 HA 0.13 0.18 0.98 -0.75 4.32 4.85 1tfoA1 LYS 608 HB2 0.65 0.07 0.01 -0.04 1.87 2.56 1tfoA1 LYS 608 HB3 0.61 -0.11 0.14 -0.04 1.79 2.40 1tfoA1 LYS 608 HG2 0.23 0.05 -0.13 -0.04 1.46 1.57 1tfoA1 LYS 608 HG3 0.19 0.14 0.03 -0.04 1.46 1.78 1tfoA1 LYS 608 HD2 0.33 -0.11 0.08 -0.04 1.69 1.94 1tfoA1 LYS 608 HD3 0.18 0.11 -0.03 -0.04 1.68 1.90 1tfoA1 LYS 608 HE2 0.11 -0.04 -0.07 -0.04 2.99 2.95 1tfoA1 LYS 608 HE3 0.07 0.17 0.01 -0.04 2.99 3.21 1tfoA1 TYR 609 H 0.18 0.43 -0.08 -0.55 8.29 8.27 1tfoA1 TYR 609 HA -0.94 0.01 0.40 -0.75 4.56 3.28 1tfoA1 TYR 609 HB2 -0.09 0.09 0.21 -0.04 3.06 3.23 1tfoA1 TYR 609 HB3 -0.12 0.05 0.07 -0.04 2.98 2.95 1tfoA1 TYR 609 HD2 -0.20 0.01 -0.10 -0.04 7.15 6.82 1tfoA1 TYR 609 HE2 -0.07 0.11 -0.20 -0.04 6.85 6.64 1tfoA1 LYS 610 H -0.10 0.16 -0.55 -0.55 8.42 7.38 1tfoA1 LYS 610 HA -0.16 0.05 0.34 -0.75 4.32 3.79 1tfoA1 LYS 610 HB2 -0.22 -0.01 0.06 -0.04 1.87 1.66 1tfoA1 LYS 610 HB3 -0.12 0.00 0.06 -0.04 1.79 1.69 1tfoA1 LYS 610 HG2 -0.23 -0.05 -0.11 -0.04 1.46 1.03 1tfoA1 LYS 610 HG3 -0.92 0.04 -0.16 -0.04 1.46 0.37 1tfoA1 LYS 610 HD2 -0.24 -0.05 -0.00 -0.04 1.69 1.35 1tfoA1 LYS 610 HD3 -0.12 -0.01 0.03 -0.04 1.68 1.54 1tfoA1 LYS 610 HE2 -0.05 0.35 0.20 -0.04 2.99 3.45 1tfoA1 LYS 610 HE3 -0.20 -0.06 0.04 -0.04 2.99 2.73 1tfoA1 HIS 611 H -0.20 0.63 -0.50 -0.55 8.41 7.80 1tfoA1 HIS 611 HA 0.04 0.12 0.88 -0.75 4.63 4.93 1tfoA1 HIS 611 HB2 0.37 0.12 0.12 -0.04 3.26 3.83 1tfoA1 HIS 611 HB3 0.44 0.01 0.20 -0.04 3.20 3.80 1tfoA1 HIS 611 HD2 0.29 -0.05 0.14 -0.04 6.97 7.31 1tfoA1 HIS 611 HE1 -0.18 -0.03 -0.03 -0.04 7.75 7.47 1tfoA1 ALA 612 H -0.69 0.57 -0.01 -0.55 8.40 7.72 1tfoA1 ALA 612 HA 0.06 0.02 0.35 -0.75 4.34 4.01 1tfoA1 ALA 612 HB3 -1.10 0.01 0.11 -0.04 1.41 0.39 1tfoA1 GLY 613 H -0.18 0.20 -0.38 -0.55 8.43 7.52 1tfoA1 GLY 613 HA2 -0.04 0.17 0.17 -0.51 4.01 3.80 1tfoA1 GLY 613 HA3 -0.05 0.03 0.20 -0.51 4.01 3.68 1tfoA1 ASP 614 H 0.11 0.59 -0.40 -0.55 8.40 8.15 1tfoA1 ASP 614 HA -0.05 0.07 0.54 -0.75 4.63 4.44 1tfoA1 ASP 614 HB2 0.05 0.26 0.10 -0.04 2.71 3.08 1tfoA1 ASP 614 HB3 -0.25 -0.07 0.07 -0.04 2.70 2.42 1tfoA1 PHE 615 H 0.24 0.60 -0.37 -0.55 8.34 8.25 1tfoA1 PHE 615 HA 0.06 0.20 0.86 -0.75 4.62 4.98 1tfoA1 PHE 615 HB2 0.16 0.04 0.11 -0.04 3.15 3.42 1tfoA1 PHE 615 HB3 0.09 -0.03 0.13 -0.04 3.06 3.21 1tfoA1 PHE 615 HD2 0.14 0.08 -0.15 -0.04 7.28 7.31 1tfoA1 PHE 615 HE2 -0.14 0.03 -0.30 -0.04 7.38 6.93 1tfoA1 PHE 615 HZ -0.16 0.10 -0.15 -0.04 7.32 7.07 1tfoA1 GLY 616 H 0.04 0.27 -0.42 -0.55 8.43 7.78 1tfoA1 GLY 616 HA2 0.03 0.02 0.25 -0.51 4.01 3.80 1tfoA1 GLY 616 HA3 0.06 0.06 0.35 -0.51 4.01 3.97 1tfoA1 ILE 617 H 0.08 0.36 -0.43 -0.55 8.25 7.71 1tfoA1 ILE 617 HA 0.05 0.11 0.95 -0.75 4.18 4.53 1tfoA1 ILE 617 HB 0.08 0.02 -0.06 -0.04 1.89 1.89 1tfoA1 ILE 617 HG12 -0.09 0.02 -0.16 -0.04 1.49 1.22 1tfoA1 ILE 617 HG13 0.08 -0.17 -0.15 -0.04 1.21 0.92 1tfoA1 ILE 617 HG23 0.12 0.12 -0.13 -0.04 0.93 1.00 1tfoA1 ILE 617 HD13 0.23 -0.02 -0.04 -0.04 0.88 1.01 1tfoA1 SER 618 H 0.02 0.21 -0.00 -0.55 8.46 8.15 1tfoA1 SER 618 HA -0.01 0.18 0.53 -0.75 4.49 4.43 1tfoA1 SER 618 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 1tfoA1 SER 618 HB3 0.01 0.05 -0.01 -0.04 3.93 3.94 1tfoA1 ASP 619 H 0.05 0.04 -0.24 -0.55 8.40 7.70 1tfoA1 ASP 619 HA 0.05 -0.03 0.39 -0.75 4.63 4.28 1tfoA1 ASP 619 HB2 0.15 0.06 0.10 -0.04 2.71 2.99 1tfoA1 ASP 619 HB3 0.07 -0.06 0.05 -0.04 2.70 2.72 1tfoA1 THR 620 H 0.04 0.09 0.26 -0.55 8.28 8.12 1tfoA1 THR 620 HA 0.07 0.15 0.38 -0.75 4.39 4.23 1tfoA1 THR 620 HB 0.02 -0.03 0.05 -0.04 4.32 4.32 1tfoA1 THR 620 HG23 0.02 0.03 0.07 -0.04 1.22 1.30 1tfoA1 LYS 621 H 0.04 -0.04 -0.41 -0.55 8.42 7.46 1tfoA1 LYS 621 HA -0.01 0.16 0.68 -0.75 4.32 4.38 1tfoA1 LYS 621 HB2 -0.01 -0.05 0.01 -0.04 1.87 1.78 1tfoA1 LYS 621 HB3 -0.04 -0.03 -0.09 -0.04 1.79 1.59 1tfoA1 LYS 621 HG2 -0.01 0.05 -0.03 -0.04 1.46 1.43 1tfoA1 LYS 621 HG3 0.00 -0.02 -0.11 -0.04 1.46 1.29 1tfoA1 LYS 621 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1tfoA1 LYS 621 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.64 1tfoA1 LYS 621 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1tfoA1 LYS 621 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1tfoA1 LYS 622 H -0.10 0.20 0.09 -0.55 8.42 8.06 1tfoA1 LYS 622 HA -0.63 0.16 0.93 -0.75 4.32 4.02 1tfoA1 LYS 622 HB2 -0.20 0.10 -0.04 -0.04 1.87 1.70 1tfoA1 LYS 622 HB3 -0.14 -0.01 0.20 -0.04 1.79 1.80 1tfoA1 LYS 622 HG2 -0.23 -0.07 -0.16 -0.04 1.46 0.97 1tfoA1 LYS 622 HG3 -0.65 0.01 0.01 -0.04 1.46 0.78 1tfoA1 LYS 622 HD2 -0.04 0.10 0.08 -0.04 1.69 1.79 1tfoA1 LYS 622 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 1tfoA1 LYS 622 HE2 -0.05 -0.01 0.04 -0.04 2.99 2.93 1tfoA1 LYS 622 HE3 -0.06 -0.07 -0.00 -0.04 2.99 2.82 1tfoA1 ASN 623 H -0.25 0.18 0.12 -0.55 8.53 8.04 1tfoA1 ASN 623 HA -0.10 0.26 0.74 -0.75 4.76 4.92 1tfoA1 ASN 623 HB2 -0.06 -0.07 0.14 -0.04 2.88 2.85 1tfoA1 ASN 623 HB3 -0.07 0.17 -0.06 -0.04 2.79 2.79 1tfoA1 ASN 623 HD21 -0.04 0.06 -0.15 -0.04 7.03 6.86 1tfoA1 ASN 623 HD22 -0.06 0.08 -0.21 -0.04 7.74 7.51 1tfoA1 ARG 624 H -0.05 0.24 0.16 -0.55 8.46 8.26 1tfoA1 ARG 624 HA -0.04 0.09 0.37 -0.75 4.34 4.01 1tfoA1 ARG 624 HB2 -0.03 -0.00 0.10 -0.04 1.90 1.93 1tfoA1 ARG 624 HB3 -0.02 0.09 0.06 -0.04 1.80 1.89 1tfoA1 ARG 624 HG2 -0.03 -0.05 0.15 -0.04 1.67 1.70 1tfoA1 ARG 624 HG3 -0.02 0.07 0.07 -0.04 1.67 1.75 1tfoA1 ARG 624 HD2 -0.03 -0.05 0.02 -0.04 3.22 3.13 1tfoA1 ARG 624 HD3 -0.02 0.04 0.03 -0.04 3.22 3.24 1tfoA1 GLU 625 H -0.04 0.06 -0.25 -0.55 8.60 7.83 1tfoA1 GLU 625 HA -0.02 0.16 0.47 -0.75 4.29 4.15 1tfoA1 GLU 625 HB2 -0.02 0.02 0.06 -0.04 2.09 2.11 1tfoA1 GLU 625 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.90 1tfoA1 GLU 625 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 1tfoA1 GLU 625 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 1tfoA1 THR 626 H -0.08 0.11 -0.16 -0.55 8.28 7.61 1tfoA1 THR 626 HA 0.05 0.13 0.63 -0.75 4.39 4.44 1tfoA1 THR 626 HB -0.04 0.12 0.05 -0.04 4.32 4.41 1tfoA1 THR 626 HG23 0.01 0.07 0.01 -0.04 1.22 1.26 1tfoA1 LEU 627 H -0.11 0.57 0.03 -0.55 8.37 8.32 1tfoA1 LEU 627 HA 0.21 0.08 0.37 -0.75 4.35 4.26 1tfoA1 LEU 627 HB2 -0.02 0.08 0.05 -0.04 1.64 1.71 1tfoA1 LEU 627 HB3 0.05 -0.02 -0.03 -0.04 1.64 1.60 1tfoA1 LEU 627 HG -0.16 0.02 -0.10 -0.04 1.64 1.37 1tfoA1 LEU 627 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.80 1tfoA1 LEU 627 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.70 1tfoA1 THR 628 H -0.01 0.24 -0.59 -0.55 8.28 7.38 1tfoA1 THR 628 HA -0.08 0.05 0.42 -0.75 4.39 4.03 1tfoA1 THR 628 HB -0.02 0.20 0.15 -0.04 4.32 4.61 1tfoA1 THR 628 HG23 -0.04 -0.01 -0.10 -0.04 1.22 1.03 1tfoA1 LYS 629 H 0.05 0.33 -0.12 -0.55 8.42 8.12 1tfoA1 LYS 629 HA 0.01 0.03 0.43 -0.75 4.32 4.04 1tfoA1 LYS 629 HB2 0.12 0.11 0.14 -0.04 1.87 2.20 1tfoA1 LYS 629 HB3 0.07 -0.00 0.08 -0.04 1.79 1.89 1tfoA1 LYS 629 HG2 0.02 -0.03 0.09 -0.04 1.46 1.50 1tfoA1 LYS 629 HG3 0.05 0.09 0.19 -0.04 1.46 1.75 1tfoA1 LYS 629 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 1tfoA1 LYS 629 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 1tfoA1 LYS 629 HE2 0.07 -0.05 0.03 -0.04 2.99 2.99 1tfoA1 LYS 629 HE3 0.07 0.04 0.03 -0.04 2.99 3.09 1tfoA1 PHE 630 H 0.22 0.39 -0.40 -0.55 8.34 7.99 1tfoA1 PHE 630 HA -0.07 0.06 0.43 -0.75 4.62 4.29 1tfoA1 PHE 630 HB2 0.20 0.03 0.10 -0.04 3.15 3.44 1tfoA1 PHE 630 HB3 0.01 0.17 0.20 -0.04 3.06 3.40 1tfoA1 PHE 630 HD2 -0.01 0.00 0.02 -0.04 7.28 7.25 1tfoA1 PHE 630 HE2 0.06 0.02 -0.23 -0.04 7.38 7.19 1tfoA1 PHE 630 HZ 0.26 0.06 -0.15 -0.04 7.32 7.45 1tfoA1 ARG 631 H -0.14 0.72 0.04 -0.55 8.46 8.54 1tfoA1 ARG 631 HA -1.09 -0.02 0.36 -0.75 4.34 2.82 1tfoA1 ARG 631 HB2 -0.41 0.03 0.13 -0.04 1.90 1.62 1tfoA1 ARG 631 HB3 -0.33 0.11 0.18 -0.04 1.80 1.72 1tfoA1 ARG 631 HG2 -1.82 -0.08 0.04 -0.04 1.67 -0.24 1tfoA1 ARG 631 HG3 -0.47 0.05 0.01 -0.04 1.67 1.22 1tfoA1 ARG 631 HD2 -0.66 -0.08 -0.35 -0.04 3.22 2.10 1tfoA1 ARG 631 HD3 -0.39 0.02 -0.03 -0.04 3.22 2.78 1tfoA1 ASP 632 H -0.18 0.60 -0.28 -0.55 8.40 7.99 1tfoA1 ASP 632 HA -0.16 0.00 0.45 -0.75 4.63 4.16 1tfoA1 ASP 632 HB2 -0.05 0.09 0.16 -0.04 2.71 2.86 1tfoA1 ASP 632 HB3 -0.05 -0.05 -0.01 -0.04 2.70 2.55 1tfoA1 ALA 633 H -0.08 0.69 -0.04 -0.55 8.40 8.43 1tfoA1 ALA 633 HA 0.02 -0.02 0.42 -0.75 4.34 4.01 1tfoA1 ALA 633 HB3 0.09 0.03 0.16 -0.04 1.41 1.64 1tfoA1 ILE 634 H -0.36 0.46 -0.45 -0.55 8.25 7.35 1tfoA1 ILE 634 HA -0.34 0.05 0.45 -0.75 4.18 3.59 1tfoA1 ILE 634 HB -0.41 0.15 0.11 -0.04 1.89 1.70 1tfoA1 ILE 634 HG12 -0.98 0.52 -0.00 -0.04 1.49 0.98 1tfoA1 ILE 634 HG13 -1.30 -0.10 -0.12 -0.04 1.21 -0.34 1tfoA1 ILE 634 HG23 -0.18 -0.03 -0.15 -0.04 0.93 0.52 1tfoA1 ILE 634 HD13 -1.12 -0.02 -0.15 -0.04 0.88 -0.45 1tfoA1 GLU 635 H -0.13 0.51 0.03 -0.55 8.60 8.47 1tfoA1 GLU 635 HA 0.06 0.01 0.43 -0.75 4.29 4.04 1tfoA1 GLU 635 HB2 -0.05 0.11 0.23 -0.04 2.09 2.33 1tfoA1 GLU 635 HB3 0.00 -0.02 -0.02 -0.04 1.99 1.91 1tfoA1 GLU 635 HG2 0.11 -0.03 0.05 -0.04 2.34 2.43 1tfoA1 GLU 635 HG3 0.40 -0.01 0.06 -0.04 2.34 2.74 1tfoA1 GLU 636 H -0.02 0.72 -0.12 -0.55 8.60 8.64 1tfoA1 GLU 636 HA 0.00 -0.01 0.33 -0.75 4.29 3.86 1tfoA1 GLU 636 HB2 0.01 -0.07 0.06 -0.04 2.09 2.05 1tfoA1 GLU 636 HB3 0.00 0.15 0.09 -0.04 1.99 2.20 1tfoA1 GLU 636 HG2 0.05 -0.05 0.01 -0.04 2.34 2.31 1tfoA1 GLU 636 HG3 0.09 0.25 -0.06 -0.04 2.34 2.58 1tfoA1 HIS 637 H 0.13 0.32 -0.56 -0.55 8.41 7.74 1tfoA1 HIS 637 HA 0.05 -0.05 0.40 -0.75 4.63 4.28 1tfoA1 HIS 637 HB2 0.20 0.03 0.11 -0.04 3.26 3.56 1tfoA1 HIS 637 HB3 0.04 0.24 0.23 -0.04 3.20 3.67 1tfoA1 HIS 637 HD2 0.15 -0.06 -0.07 -0.04 6.97 6.94 1tfoA1 HIS 637 HE1 0.16 0.39 -0.22 -0.04 7.75 8.04 1tfoA1 LEU 638 H 0.13 0.57 0.01 -0.55 8.37 8.53 1tfoA1 LEU 638 HA -0.06 -0.00 0.30 -0.75 4.35 3.83 1tfoA1 LEU 638 HB2 -0.01 0.05 0.15 -0.04 1.64 1.79 1tfoA1 LEU 638 HB3 -0.13 -0.03 -0.04 -0.04 1.64 1.40 1tfoA1 LEU 638 HG -0.17 -0.02 -0.03 -0.04 1.64 1.38 1tfoA1 LEU 638 HD13 0.26 0.06 -0.04 -0.04 0.93 1.17 1tfoA1 LEU 638 HD23 -0.09 -0.03 -0.08 -0.04 0.89 0.65 1tfoA1 SER 639 H -0.03 0.51 -0.35 -0.55 8.46 8.04 1tfoA1 SER 639 HA -0.05 0.03 0.45 -0.75 4.49 4.16 1tfoA1 SER 639 HB2 -0.02 0.03 0.06 -0.04 3.95 3.98 1tfoA1 SER 639 HB3 -0.03 -0.11 -0.01 -0.04 3.93 3.74 1tfoA1 ASP 640 H -0.07 0.44 -0.18 -0.55 8.40 8.04 1tfoA1 ASP 640 HA -0.04 -0.11 0.39 -0.75 4.63 4.11 1tfoA1 ASP 640 HB2 -0.08 0.18 0.23 -0.04 2.71 2.99 1tfoA1 ASP 640 HB3 -0.15 0.02 0.11 -0.04 2.70 2.63 1tfoA1 LYS 641 H -0.04 0.03 0.24 -0.55 8.42 8.10 1tfoA1 LYS 641 HA -0.03 0.22 0.55 -0.75 4.32 4.30 1tfoA1 LYS 641 HB2 -0.02 0.01 0.10 -0.04 1.87 1.92 1tfoA1 LYS 641 HB3 -0.02 0.02 0.17 -0.04 1.79 1.91 1tfoA1 LYS 641 HG2 -0.03 -0.10 0.17 -0.04 1.46 1.46 1tfoA1 LYS 641 HG3 -0.02 0.02 -0.08 -0.04 1.46 1.34 1tfoA1 LYS 641 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1tfoA1 LYS 641 HD3 -0.01 0.01 0.05 -0.04 1.68 1.68 1tfoA1 LYS 641 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1tfoA1 LYS 641 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 1tfoA1 ASP 642 H -0.05 -0.04 -0.13 -0.55 8.40 7.62 1tfoA1 ASP 642 HA -0.04 0.13 0.50 -0.75 4.63 4.47 1tfoA1 ASP 642 HB2 -0.08 -0.05 0.04 -0.04 2.71 2.59 1tfoA1 ASP 642 HB3 -0.07 -0.04 0.10 -0.04 2.70 2.64 1tfoA1 THR 643 H -0.10 0.19 -0.55 -0.55 8.28 7.28 1tfoA1 THR 643 HA -0.12 0.18 0.67 -0.75 4.39 4.36 1tfoA1 THR 643 HB -0.17 0.30 0.01 -0.04 4.32 4.42 1tfoA1 THR 643 HG23 -0.10 -0.05 -0.43 -0.04 1.22 0.60 1tfoA1 VAL 644 H 0.07 0.62 0.36 -0.55 8.24 8.74 1tfoA1 VAL 644 HA 0.12 0.15 0.83 -0.75 4.13 4.48 1tfoA1 VAL 644 HB 0.07 -0.05 0.10 -0.04 2.12 2.20 1tfoA1 VAL 644 HG13 0.03 0.02 -0.26 -0.04 0.97 0.72 1tfoA1 VAL 644 HG23 0.10 0.02 -0.04 -0.04 0.95 0.98 1tfoA1 GLU 645 H 0.15 0.10 0.17 -0.55 8.60 8.47 1tfoA1 GLU 645 HA -0.34 0.14 0.59 -0.75 4.29 3.92 1tfoA1 GLU 645 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 1tfoA1 GLU 645 HB3 0.02 -0.04 0.18 -0.04 1.99 2.10 1tfoA1 GLU 645 HG2 -0.11 -0.04 -0.25 -0.04 2.34 1.90 1tfoA1 GLU 645 HG3 -0.36 0.05 0.04 -0.04 2.34 2.02 1tfoA1 LYS 646 H -0.13 0.91 0.38 -0.55 8.42 9.03 1tfoA1 LYS 646 HA -0.06 0.02 0.63 -0.75 4.32 4.16 1tfoA1 LYS 646 HB2 0.05 0.11 -0.09 -0.04 1.87 1.90 1tfoA1 LYS 646 HB3 0.13 -0.07 0.07 -0.04 1.79 1.88 1tfoA1 LYS 646 HG2 -0.42 -0.02 -0.27 -0.04 1.46 0.72 1tfoA1 LYS 646 HG3 -0.19 -0.00 0.01 -0.04 1.46 1.24 1tfoA1 LYS 646 HD2 -0.12 -0.00 -0.03 -0.04 1.69 1.49 1tfoA1 LYS 646 HD3 -0.40 -0.07 -0.09 -0.04 1.68 1.08 1tfoA1 LYS 646 HE2 -0.53 -0.09 -0.01 -0.04 2.99 2.33 1tfoA1 LYS 646 HE3 -1.12 0.05 -0.12 -0.04 2.99 1.76 1tfoA1 GLY 647 H -0.08 0.08 0.13 -0.55 8.43 8.02 1tfoA1 GLY 647 HA2 -0.05 -0.01 0.40 -0.51 4.01 3.84 1tfoA1 GLY 647 HA3 -0.03 0.34 0.60 -0.51 4.01 4.41 1tfoA1 THR 648 H 0.08 0.54 0.39 -0.55 8.28 8.74 1tfoA1 THR 648 HA 0.03 0.07 0.54 -0.75 4.39 4.27 1tfoA1 THR 648 HB 0.00 0.22 -0.09 -0.04 4.32 4.42 1tfoA1 THR 648 HG23 0.02 -0.06 -0.15 -0.04 1.22 0.99 1tfoA1 TYR 649 H 0.15 0.31 -0.11 -0.55 8.29 8.09 1tfoA1 TYR 649 HA 0.04 -0.01 0.70 -0.75 4.56 4.54 1tfoA1 TYR 649 HB2 -0.02 0.06 -0.03 -0.04 3.06 3.03 1tfoA1 TYR 649 HB3 0.01 0.03 0.15 -0.04 2.98 3.12 1tfoA1 TYR 649 HD2 0.08 -0.04 0.00 -0.04 7.15 7.15 1tfoA1 TYR 649 HE2 0.12 0.06 -0.06 -0.04 6.85 6.94 1tfoA1 ARG 650 H 0.05 0.18 -0.13 -0.55 8.46 8.01 1tfoA1 ARG 650 HA -0.03 0.16 0.17 -0.75 4.34 3.88 1tfoA1 ARG 650 HB2 -0.00 -0.01 0.06 -0.04 1.90 1.91 1tfoA1 ARG 650 HB3 -0.07 -0.05 -0.02 -0.04 1.80 1.62 1tfoA1 ARG 650 HG2 -0.04 0.01 -0.14 -0.04 1.67 1.46 1tfoA1 ARG 650 HG3 -0.02 0.06 -0.01 -0.04 1.67 1.66 1tfoA1 ARG 650 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1tfoA1 ARG 650 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1tfoA1 ARG 651 H -0.43 -0.02 -0.38 -0.55 8.46 7.08 1tfoA1 ARG 651 HA -0.18 0.03 0.30 -0.75 4.34 3.73 1tfoA1 ARG 651 HB2 -1.12 -0.05 0.00 -0.04 1.90 0.69 1tfoA1 ARG 651 HB3 -0.30 0.01 -0.03 -0.04 1.80 1.44 1tfoA1 ARG 651 HG2 -0.37 -0.07 -0.01 -0.04 1.67 1.18 1tfoA1 ARG 651 HG3 -0.45 0.02 -0.03 -0.04 1.67 1.17 1tfoA1 ARG 651 HD2 -0.11 0.01 -0.01 -0.04 3.22 3.07 1tfoA1 ARG 651 HD3 -0.13 0.02 0.00 -0.04 3.22 3.07 1tfoA1 GLU 652 H -0.28 0.28 -0.17 -0.55 8.60 7.89 1tfoA1 GLU 652 HA -0.02 0.03 0.64 -0.75 4.29 4.19 1tfoA1 GLU 652 HB2 0.13 -0.02 0.04 -0.04 2.09 2.21 1tfoA1 GLU 652 HB3 0.14 0.04 0.16 -0.04 1.99 2.29 1tfoA1 GLU 652 HG2 0.07 -0.01 -0.04 -0.04 2.34 2.32 1tfoA1 GLU 652 HG3 0.04 -0.10 -0.14 -0.04 2.34 2.09 1tfoA1 LYS 653 H -0.02 0.24 0.21 -0.55 8.42 8.29 1tfoA1 LYS 653 HA -0.02 0.12 0.35 -0.75 4.32 4.03 1tfoA1 LYS 653 HB2 -0.01 0.04 0.17 -0.04 1.87 2.03 1tfoA1 LYS 653 HB3 0.00 -0.21 0.12 -0.04 1.79 1.66 1tfoA1 LYS 653 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.42 1tfoA1 LYS 653 HG3 -0.00 0.05 -0.13 -0.04 1.46 1.33 1tfoA1 LYS 653 HD2 -0.01 0.06 0.01 -0.04 1.69 1.71 1tfoA1 LYS 653 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.67 1tfoA1 LYS 653 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1tfoA1 LYS 653 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.90 1tfoA1 GLY 654 H 0.01 -0.04 0.03 -0.55 8.43 7.89 1tfoA1 GLY 654 HA2 0.00 0.27 0.91 -0.51 4.01 4.69 1tfoA1 GLY 654 HA3 0.01 -0.05 0.39 -0.51 4.01 3.84 1tfoA1 SER 655 H 0.03 0.70 -0.14 -0.55 8.46 8.49 1tfoA1 SER 655 HA 0.03 0.05 0.45 -0.75 4.49 4.28 1tfoA1 SER 655 HB2 0.06 0.04 -0.01 -0.04 3.95 4.00 1tfoA1 SER 655 HB3 0.07 -0.16 0.07 -0.04 3.93 3.87 1tfoA1 LYS 656 H 0.04 0.51 0.34 -0.55 8.42 8.75 1tfoA1 LYS 656 HA -0.07 0.29 0.97 -0.75 4.32 4.76 1tfoA1 LYS 656 HB2 0.06 -0.06 0.10 -0.04 1.87 1.93 1tfoA1 LYS 656 HB3 -0.26 0.01 0.03 -0.04 1.79 1.54 1tfoA1 LYS 656 HG2 -0.02 0.03 -0.03 -0.04 1.46 1.40 1tfoA1 LYS 656 HG3 0.02 0.09 -0.14 -0.04 1.46 1.39 1tfoA1 LYS 656 HD2 0.14 -0.03 -0.01 -0.04 1.69 1.75 1tfoA1 LYS 656 HD3 0.09 -0.02 -0.01 -0.04 1.68 1.70 1tfoA1 LYS 656 HE2 0.04 0.04 0.00 -0.04 2.99 3.03 1tfoA1 LYS 656 HE3 0.06 -0.03 -0.00 -0.04 2.99 2.97 1tfoA1 VAL 657 H -0.18 0.55 0.11 -0.55 8.24 8.17 1tfoA1 VAL 657 HA -0.09 0.29 1.17 -0.75 4.13 4.74 1tfoA1 VAL 657 HB -0.11 -0.16 -0.20 -0.04 2.12 1.61 1tfoA1 VAL 657 HG13 0.06 0.14 -0.35 -0.04 0.97 0.78 1tfoA1 VAL 657 HG23 -0.10 -0.03 -0.30 -0.04 0.95 0.48 1tfoA1 TYR 658 H 0.17 0.52 0.30 -0.55 8.29 8.73 1tfoA1 TYR 658 HA 0.13 0.20 0.90 -0.75 4.56 5.05 1tfoA1 TYR 658 HB2 0.19 -0.07 0.08 -0.04 3.06 3.22 1tfoA1 TYR 658 HB3 0.09 0.10 -0.18 -0.04 2.98 2.95 1tfoA1 TYR 658 HD2 0.05 0.05 -0.18 -0.04 7.15 7.03 1tfoA1 TYR 658 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 1tfoA1 PHE 659 H 0.28 0.68 0.30 -0.55 8.34 9.05 1tfoA1 PHE 659 HA 0.16 0.32 1.00 -0.75 4.62 5.35 1tfoA1 PHE 659 HB2 0.23 -0.01 -0.06 -0.04 3.15 3.26 1tfoA1 PHE 659 HB3 0.11 0.07 0.07 -0.04 3.06 3.27 1tfoA1 PHE 659 HD2 0.06 0.09 -0.18 -0.04 7.28 7.21 1tfoA1 PHE 659 HE2 0.05 0.01 -0.11 -0.04 7.38 7.29 1tfoA1 PHE 659 HZ 0.07 0.00 -0.07 -0.04 7.32 7.28 1tfoA1 ASN 660 H -0.36 0.55 0.17 -0.55 8.53 8.35 1tfoA1 ASN 660 HA -0.33 0.36 0.84 -0.75 4.76 4.87 1tfoA1 ASN 660 HB2 -0.27 0.15 -0.08 -0.04 2.88 2.63 1tfoA1 ASN 660 HB3 -0.08 -0.13 0.18 -0.04 2.79 2.72 1tfoA1 ASN 660 HD21 -0.10 -0.06 -0.03 -0.04 7.03 6.79 1tfoA1 ASN 660 HD22 -0.22 0.18 -0.05 -0.04 7.74 7.62 1tfoA1 PRO 661 HA -0.38 0.09 0.40 -0.51 4.44 4.04 1tfoA1 PRO 661 HB2 -0.01 0.02 0.02 -0.04 2.28 2.27 1tfoA1 PRO 661 HB3 0.05 0.06 0.09 -0.04 2.02 2.18 1tfoA1 PRO 661 HG2 -0.10 -0.06 0.03 -0.04 2.03 1.85 1tfoA1 PRO 661 HG3 -0.05 0.11 0.09 -0.04 2.03 2.13 1tfoA1 PRO 661 HD2 -0.23 0.14 0.18 -0.04 3.68 3.73 1tfoA1 PRO 661 HD3 -0.26 0.28 0.13 -0.04 3.65 3.76 1tfoA1 ASN 662 H -0.18 0.03 -0.37 -0.55 8.53 7.47 1tfoA1 ASN 662 HA -0.04 0.16 0.60 -0.75 4.76 4.73 1tfoA1 ASN 662 HB2 -0.07 -0.08 0.09 -0.04 2.88 2.78 1tfoA1 ASN 662 HB3 -0.04 0.04 0.01 -0.04 2.79 2.76 1tfoA1 ASN 662 HD21 -0.05 0.03 0.01 -0.04 7.03 6.98 1tfoA1 ASN 662 HD22 -0.06 -0.02 0.01 -0.04 7.74 7.64 1tfoA1 THR 663 H -0.10 0.03 0.01 -0.55 8.28 7.68 1tfoA1 THR 663 HA -0.04 0.16 0.58 -0.75 4.39 4.35 1tfoA1 THR 663 HB -0.07 0.09 0.12 -0.04 4.32 4.42 1tfoA1 THR 663 HG23 -0.00 -0.00 0.01 -0.04 1.22 1.18 1tfoA1 MET 664 H -0.17 0.34 -0.17 -0.55 8.47 7.93 1tfoA1 MET 664 HA 0.13 0.04 0.28 -0.75 4.52 4.21 1tfoA1 MET 664 HB2 0.05 0.25 0.13 -0.04 2.15 2.54 1tfoA1 MET 664 HB3 0.18 -0.01 0.27 -0.04 2.03 2.42 1tfoA1 MET 664 HG2 0.05 0.10 -0.37 -0.04 2.63 2.36 1tfoA1 MET 664 HG3 0.09 -0.05 -0.03 -0.04 2.56 2.52 1tfoA1 MET 664 HE3 0.21 -0.03 -0.03 -0.04 2.10 2.21 1tfoA1 ASN 665 H -0.05 -0.05 -0.30 -0.55 8.53 7.58 1tfoA1 ASN 665 HA -0.11 0.14 0.74 -0.75 4.76 4.78 1tfoA1 ASN 665 HB2 -0.01 -0.09 -0.01 -0.04 2.88 2.73 1tfoA1 ASN 665 HB3 -0.35 0.03 -0.08 -0.04 2.79 2.35 1tfoA1 ASN 665 HD21 -0.51 0.41 0.12 -0.04 7.03 7.01 1tfoA1 ASN 665 HD22 -0.33 -0.09 -0.03 -0.04 7.74 7.24 1tfoA1 VAL 666 H -0.22 0.58 0.39 -0.55 8.24 8.44 1tfoA1 VAL 666 HA 0.08 0.43 0.87 -0.75 4.13 4.75 1tfoA1 VAL 666 HB -0.41 -0.04 -0.13 -0.04 2.12 1.50 1tfoA1 VAL 666 HG13 -0.25 0.01 -0.27 -0.04 0.97 0.42 1tfoA1 VAL 666 HG23 -1.03 0.01 -0.04 -0.04 0.95 -0.15 1tfoA1 VAL 667 H 0.06 0.45 0.27 -0.55 8.24 8.47 1tfoA1 VAL 667 HA -0.04 0.15 1.05 -0.75 4.13 4.54 1tfoA1 VAL 667 HB 0.18 0.02 0.11 -0.04 2.12 2.39 1tfoA1 VAL 667 HG13 0.23 -0.01 -0.18 -0.04 0.97 0.97 1tfoA1 VAL 667 HG23 -0.22 -0.00 -0.15 -0.04 0.95 0.54 1tfoA1 ILE 668 H -0.16 0.99 0.41 -0.55 8.25 8.94 1tfoA1 ILE 668 HA -0.05 0.27 0.99 -0.75 4.18 4.63 1tfoA1 ILE 668 HB -0.22 -0.19 0.13 -0.04 1.89 1.56 1tfoA1 ILE 668 HG12 -0.30 0.04 -0.22 -0.04 1.49 0.97 1tfoA1 ILE 668 HG13 -0.50 -0.01 -0.29 -0.04 1.21 0.37 1tfoA1 ILE 668 HG23 -0.00 -0.00 -0.18 -0.04 0.93 0.70 1tfoA1 ILE 668 HD13 -0.66 -0.02 -0.16 -0.04 0.88 -0.00 1tfoA1 ILE 669 H 0.07 0.78 0.38 -0.55 8.25 8.94 1tfoA1 ILE 669 HA 0.01 0.16 0.92 -0.75 4.18 4.51 1tfoA1 ILE 669 HB 0.28 0.08 0.11 -0.04 1.89 2.32 1tfoA1 ILE 669 HG12 -0.00 0.02 -0.10 -0.04 1.49 1.36 1tfoA1 ILE 669 HG13 -0.00 0.05 -0.24 -0.04 1.21 0.97 1tfoA1 ILE 669 HG23 0.06 -0.03 -0.20 -0.04 0.93 0.72 1tfoA1 ILE 669 HD13 0.14 0.03 -0.41 -0.04 0.88 0.60 1tfoA1 LYS 670 H -0.00 0.81 0.16 -0.55 8.42 8.84 1tfoA1 LYS 670 HA 0.03 0.08 0.48 -0.75 4.32 4.15 1tfoA1 LYS 670 HB2 0.00 -0.11 0.04 -0.04 1.87 1.76 1tfoA1 LYS 670 HB3 0.01 -0.10 0.10 -0.04 1.79 1.76 1tfoA1 LYS 670 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 1tfoA1 LYS 670 HG3 -0.02 0.09 -0.09 -0.04 1.46 1.40 1tfoA1 LYS 670 HD2 -0.01 0.07 -0.13 -0.04 1.69 1.58 1tfoA1 LYS 670 HD3 -0.00 -0.03 -0.11 -0.04 1.68 1.50 1tfoA1 LYS 670 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.86 1tfoA1 LYS 670 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1tfoA1 SER 671 H 0.02 0.09 0.03 -0.55 8.46 8.05 1tfoA1 SER 671 HA 0.02 0.28 0.31 -0.75 4.49 4.35 1tfoA1 SER 671 HB2 0.01 -0.06 0.05 -0.04 3.95 3.91 1tfoA1 SER 671 HB3 0.01 0.08 0.03 -0.04 3.93 4.01 1tfoA1 ASN 672 H 0.01 -0.03 -0.38 -0.55 8.53 7.58 1tfoA1 ASN 672 HA 0.01 0.24 0.65 -0.75 4.76 4.90 1tfoA1 ASN 672 HB2 0.00 0.06 0.15 -0.04 2.88 3.05 1tfoA1 ASN 672 HB3 0.01 0.01 0.02 -0.04 2.79 2.79 1tfoA1 ASN 672 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 1tfoA1 ASN 672 HD22 0.01 0.04 -0.01 -0.04 7.74 7.73 1tfoA1 GLY 673 H 0.01 0.64 -0.51 -0.55 8.43 8.02 1tfoA1 GLY 673 HA2 -0.00 0.07 0.24 -0.51 4.01 3.80 1tfoA1 GLY 673 HA3 -0.02 0.08 0.38 -0.51 4.01 3.94 1tfoA1 GLU 674 H -0.01 -0.10 -0.52 -0.55 8.60 7.43 1tfoA1 GLU 674 HA -0.05 0.18 0.64 -0.75 4.29 4.31 1tfoA1 GLU 674 HB2 -0.00 -0.18 -0.00 -0.04 2.09 1.87 1tfoA1 GLU 674 HB3 0.01 0.13 -0.10 -0.04 1.99 1.98 1tfoA1 GLU 674 HG2 0.00 0.09 -0.06 -0.04 2.34 2.33 1tfoA1 GLU 674 HG3 -0.00 0.04 -0.09 -0.04 2.34 2.25 1tfoA1 PHE 675 H -0.03 0.86 0.37 -0.55 8.34 8.99 1tfoA1 PHE 675 HA -0.14 0.08 0.54 -0.75 4.62 4.35 1tfoA1 PHE 675 HB2 -0.58 -0.00 0.05 -0.04 3.15 2.57 1tfoA1 PHE 675 HB3 -0.19 -0.02 0.20 -0.04 3.06 3.02 1tfoA1 PHE 675 HD2 0.01 -0.04 -0.13 -0.04 7.28 7.08 1tfoA1 PHE 675 HE2 -0.00 0.01 -0.26 -0.04 7.38 7.09 1tfoA1 PHE 675 HZ -0.00 -0.00 -0.21 -0.04 7.32 7.06 1tfoA1 LEU 676 H -0.40 0.74 0.41 -0.55 8.37 8.58 1tfoA1 LEU 676 HA -0.23 0.12 0.85 -0.75 4.35 4.34 1tfoA1 LEU 676 HB2 -0.08 -0.06 -0.08 -0.04 1.64 1.38 1tfoA1 LEU 676 HB3 -0.17 0.00 0.03 -0.04 1.64 1.46 1tfoA1 LEU 676 HG -0.06 0.02 -0.34 -0.04 1.64 1.21 1tfoA1 LEU 676 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.88 1tfoA1 LEU 676 HD23 0.16 -0.02 -0.09 -0.04 0.89 0.89 1tfoA1 SER 677 H -0.52 0.31 0.33 -0.55 8.46 8.03 1tfoA1 SER 677 HA -0.37 0.14 0.46 -0.75 4.49 3.97 1tfoA1 SER 677 HB2 0.00 0.14 -0.29 -0.04 3.95 3.76 1tfoA1 SER 677 HB3 0.03 -0.07 -0.12 -0.04 3.93 3.74 1tfoA1 GLY 678 H 0.26 0.32 0.21 -0.55 8.43 8.68 1tfoA1 GLY 678 HA2 -0.38 0.04 0.48 -0.51 4.01 3.64 1tfoA1 GLY 678 HA3 0.15 0.08 0.53 -0.51 4.01 4.26 1tfoA1 TRP 679 H -0.35 0.55 0.38 -0.55 7.97 8.00 1tfoA1 TRP 679 HA -0.01 0.10 0.45 -0.75 4.62 4.40 1tfoA1 TRP 679 HB2 -0.14 -0.04 0.18 -0.04 3.23 3.19 1tfoA1 TRP 679 HB3 -0.52 0.16 0.02 -0.04 3.23 2.85 1tfoA1 TRP 679 HD1 -0.11 0.24 -0.46 -0.04 7.22 6.84 1tfoA1 TRP 679 HE1 -0.15 -0.01 -0.18 -0.04 10.20 9.83 1tfoA1 TRP 679 HE3 -0.48 0.06 -0.31 -0.04 7.59 6.81 1tfoA1 TRP 679 HZ2 -0.20 0.05 -0.11 -0.04 7.44 7.14 1tfoA1 TRP 679 HZ3 -0.33 -0.03 -0.14 -0.04 7.13 6.58 1tfoA1 TRP 679 HH2 -0.65 -0.04 -0.11 -0.04 7.19 6.35 1tfoA1 LYS 680 H 0.18 0.13 0.16 -0.55 8.42 8.34 1tfoA1 LYS 680 HA -0.05 0.15 0.80 -0.75 4.32 4.47 1tfoA1 LYS 680 HB2 -0.10 0.01 0.09 -0.04 1.87 1.82 1tfoA1 LYS 680 HB3 0.03 -0.09 0.10 -0.04 1.79 1.80 1tfoA1 LYS 680 HG2 0.04 0.13 -0.17 -0.04 1.46 1.42 1tfoA1 LYS 680 HG3 -0.03 0.15 -0.07 -0.04 1.46 1.47 1tfoA1 LYS 680 HD2 0.00 -0.13 -0.01 -0.04 1.69 1.51 1tfoA1 LYS 680 HD3 -0.00 0.05 0.04 -0.04 1.68 1.73 1tfoA1 LYS 680 HE2 -0.07 -0.11 0.09 -0.04 2.99 2.86 1tfoA1 LYS 680 HE3 -0.04 -0.08 0.06 -0.04 2.99 2.89 1tfoA1 ILE 681 H 0.07 1.01 0.37 -0.55 8.25 9.15 1tfoA1 ILE 681 HA 0.14 -0.04 0.49 -0.75 4.18 4.01 1tfoA1 ILE 681 HB 0.19 0.14 0.16 -0.04 1.89 2.34 1tfoA1 ILE 681 HG12 -0.13 0.05 -0.04 -0.04 1.49 1.33 1tfoA1 ILE 681 HG13 -0.24 0.01 -0.12 -0.04 1.21 0.82 1tfoA1 ILE 681 HG23 0.07 -0.05 -0.25 -0.04 0.93 0.66 1tfoA1 ILE 681 HD13 -0.30 -0.02 -0.12 -0.04 0.88 0.40 1tfoA1 ASN 682 H 0.09 0.10 0.15 -0.55 8.53 8.34 1tfoA1 ASN 682 HA 0.06 0.30 0.92 -0.75 4.76 5.28 1tfoA1 ASN 682 HB2 0.05 0.13 0.06 -0.04 2.88 3.08 1tfoA1 ASN 682 HB3 0.05 -0.12 0.24 -0.04 2.79 2.92 1tfoA1 ASN 682 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 1tfoA1 ASN 682 HD22 0.02 0.04 0.01 -0.04 7.74 7.77 1tfoA1 PRO 683 HA 0.05 0.05 0.35 -0.51 4.44 4.38 1tfoA1 PRO 683 HB2 0.05 0.04 -0.00 -0.04 2.28 2.32 1tfoA1 PRO 683 HB3 0.07 0.08 0.03 -0.04 2.02 2.16 1tfoA1 PRO 683 HG2 0.04 -0.02 0.03 -0.04 2.03 2.04 1tfoA1 PRO 683 HG3 0.06 0.11 0.05 -0.04 2.03 2.21 1tfoA1 PRO 683 HD2 0.06 0.09 0.28 -0.04 3.68 4.07 1tfoA1 PRO 683 HD3 0.09 0.34 0.05 -0.04 3.65 4.09 1tfoA1 ASP 684 H 0.04 0.08 -0.31 -0.55 8.40 7.66 1tfoA1 ASP 684 HA 0.02 0.18 0.60 -0.75 4.63 4.68 1tfoA1 ASP 684 HB2 0.02 -0.02 0.01 -0.04 2.71 2.68 1tfoA1 ASP 684 HB3 0.02 0.01 0.09 -0.04 2.70 2.77 1tfoA1 ALA 685 H 0.03 0.32 -0.31 -0.55 8.40 7.90 1tfoA1 ALA 685 HA 0.02 0.18 0.83 -0.75 4.34 4.62 1tfoA1 ALA 685 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 1tfoA1 ASP 686 H 0.02 0.20 0.15 -0.55 8.40 8.22 1tfoA1 ASP 686 HA 0.02 0.11 0.31 -0.75 4.63 4.32 1tfoA1 ASP 686 HB2 0.02 -0.04 0.12 -0.04 2.71 2.77 1tfoA1 ASP 686 HB3 0.02 0.05 -0.01 -0.04 2.70 2.72 1tfoA1 ASN 687 H 0.03 0.06 -0.21 -0.55 8.53 7.86 1tfoA1 ASN 687 HA 0.06 0.09 0.39 -0.75 4.76 4.56 1tfoA1 ASN 687 HB2 0.05 -0.07 0.06 -0.04 2.88 2.88 1tfoA1 ASN 687 HB3 0.09 0.10 -0.04 -0.04 2.79 2.90 1tfoA1 ASN 687 HD21 0.02 0.00 -0.01 -0.04 7.03 7.01 1tfoA1 ASN 687 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 1tfoA1 GLY 688 H 0.06 0.12 -0.19 -0.55 8.43 7.87 1tfoA1 GLY 688 HA2 0.10 0.01 0.36 -0.51 4.01 3.97 1tfoA1 GLY 688 HA3 0.07 0.33 0.23 -0.51 4.01 4.13 1tfoA1 ARG 689 H 0.04 0.52 -0.03 -0.55 8.46 8.43 1tfoA1 ARG 689 HA 0.02 0.02 0.37 -0.75 4.34 3.99 1tfoA1 ARG 689 HB2 0.01 -0.04 -0.00 -0.04 1.90 1.82 1tfoA1 ARG 689 HB3 0.02 0.15 0.09 -0.04 1.80 2.01 1tfoA1 ARG 689 HG2 0.03 0.13 -0.16 -0.04 1.67 1.62 1tfoA1 ARG 689 HG3 0.02 0.12 0.07 -0.04 1.67 1.85 1tfoA1 ARG 689 HD2 0.01 0.04 -0.06 -0.04 3.22 3.17 1tfoA1 ARG 689 HD3 0.02 -0.09 -0.10 -0.04 3.22 3.01 1tfoA1 ILE 690 H 0.04 0.60 -0.27 -0.55 8.25 8.08 1tfoA1 ILE 690 HA 0.00 -0.01 0.42 -0.75 4.18 3.84 1tfoA1 ILE 690 HB 0.06 0.12 0.15 -0.04 1.89 2.18 1tfoA1 ILE 690 HG12 0.01 -0.06 0.02 -0.04 1.49 1.43 1tfoA1 ILE 690 HG13 0.02 0.14 0.08 -0.04 1.21 1.42 1tfoA1 ILE 690 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.80 1tfoA1 ILE 690 HD13 0.03 -0.04 -0.08 -0.04 0.88 0.74 1tfoA1 TYR 691 H 0.14 0.53 -0.16 -0.55 8.29 8.25 1tfoA1 TYR 691 HA -0.04 0.04 0.33 -0.75 4.56 4.14 1tfoA1 TYR 691 HB2 -0.00 0.07 0.02 -0.04 3.06 3.11 1tfoA1 TYR 691 HB3 -0.05 0.13 0.15 -0.04 2.98 3.17 1tfoA1 TYR 691 HD2 -0.17 -0.01 -0.51 -0.04 7.15 6.42 1tfoA1 TYR 691 HE2 -0.52 0.04 -0.15 -0.04 6.85 6.18 1tfoA1 LEU 692 H -0.00 0.50 -0.18 -0.55 8.37 8.15 1tfoA1 LEU 692 HA -0.41 0.03 0.35 -0.75 4.35 3.57 1tfoA1 LEU 692 HB2 -0.04 0.05 0.16 -0.04 1.64 1.77 1tfoA1 LEU 692 HB3 -0.08 -0.00 -0.06 -0.04 1.64 1.46 1tfoA1 LEU 692 HG -0.07 -0.01 -0.02 -0.04 1.64 1.50 1tfoA1 LEU 692 HD13 -0.23 0.01 -0.09 -0.04 0.93 0.58 1tfoA1 LEU 692 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.75 1tfoA1 GLU 693 H -0.08 0.57 -0.10 -0.55 8.60 8.44 1tfoA1 GLU 693 HA -0.08 0.06 0.51 -0.75 4.29 4.03 1tfoA1 GLU 693 HB2 -0.04 0.01 0.08 -0.04 2.09 2.11 1tfoA1 GLU 693 HB3 -0.04 -0.07 0.06 -0.04 1.99 1.90 1tfoA1 GLU 693 HG2 -0.03 -0.06 0.01 -0.04 2.34 2.22 1tfoA1 GLU 693 HG3 -0.03 0.40 0.13 -0.04 2.34 2.80 1tfoA1 THR 694 H -0.12 0.44 -0.13 -0.55 8.28 7.93 1tfoA1 THR 694 HA -0.08 0.24 1.07 -0.75 4.39 4.86 1tfoA1 THR 694 HB -0.04 -0.06 0.13 -0.04 4.32 4.31 1tfoA1 THR 694 HG23 -0.03 -0.00 -0.12 -0.04 1.22 1.02 1tfoA1 GLY 695 H -0.34 0.80 0.10 -0.55 8.43 8.44 1tfoA1 GLY 695 HA2 -0.70 0.13 0.27 -0.51 4.01 3.20 1tfoA1 GLY 695 HA3 -0.22 -0.00 0.47 -0.51 4.01 3.75 1tfoA1 GLU 696 H -0.04 0.10 -0.51 -0.55 8.60 7.60 1tfoA1 GLU 696 HA 0.08 0.05 0.65 -0.75 4.29 4.31 1tfoA1 GLU 696 HB2 0.05 0.01 0.04 -0.04 2.09 2.15 1tfoA1 GLU 696 HB3 0.06 -0.08 -0.01 -0.04 1.99 1.92 1tfoA1 GLU 696 HG2 -0.01 0.15 -0.10 -0.04 2.34 2.34 1tfoA1 GLU 696 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.27 1tfoA1 LEU 697 H 0.20 0.60 0.32 -0.55 8.37 8.94 1tfoA1 LEU 697 HA 0.21 0.20 0.49 -0.75 4.35 4.50 1tfoA1 LEU 697 HB2 0.08 0.14 -0.13 -0.04 1.64 1.69 1tfoA1 LEU 697 HB3 0.21 -0.09 -0.01 -0.04 1.64 1.70 1tfoA1 LEU 697 HG 0.11 -0.06 -0.07 -0.04 1.64 1.57 1tfoA1 LEU 697 HD13 -0.35 0.02 -0.11 -0.04 0.93 0.45 1tfoA1 LEU 697 HD23 -0.62 -0.00 -0.20 -0.04 0.89 0.02