============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 18 0.840 -28.346 -41.990 -1.086 -99.200 -91.000 TRP 20 1.040 -26.971 -50.637 5.482 -99.200 -91.000 TRP6 20 1.020 -24.696 -50.123 5.894 -99.200 -91.000 PHE 40 1.000 -0.633 -35.077 10.880 -99.200 -91.000 HIS 41 0.900 -8.966 -33.188 9.446 -99.200 -91.000 PHE 50 1.000 -3.481 -31.236 18.729 -99.200 -91.000 TYR 64 0.840 2.241 -28.709 12.964 -99.200 -91.000 TRP 75 1.040 2.954 -21.678 0.427 -99.200 -91.000 TRP6 75 1.020 1.560 -22.485 -1.298 -99.200 -91.000 HIS 82 0.900 -11.225 -18.443 3.611 -99.200 -91.000 TYR 88 0.840 -23.790 -26.826 1.182 -99.200 -91.000 TRP 89 1.040 -20.861 -28.448 -7.375 -99.200 -91.000 TRP6 89 1.020 -19.916 -29.425 -5.441 -99.200 -91.000 PHE 109 1.000 -0.050 -17.660 -4.386 -99.200 -91.000 HIS 110 0.900 -8.030 -19.307 -7.700 -99.200 -91.000 TRP 111 1.040 -1.605 -24.469 -4.929 -99.200 -91.000 TRP6 111 1.020 -0.059 -26.166 -4.335 -99.200 -91.000 PHE 124 1.000 -2.151 -41.694 -0.549 -99.200 -91.000 TYR 128 0.840 -4.669 -43.206 -6.393 -99.200 -91.000 TYR 129 0.840 -8.595 -47.128 -9.274 -99.200 -91.000 TYR 131 0.840 -8.077 -46.319 1.276 -99.200 -91.000 TYR 133 0.840 -8.165 -41.177 -0.038 -99.200 -91.000 HIS 134 0.900 -10.068 -42.564 -8.586 -99.200 -91.000 PHE 139 1.000 -18.712 -34.372 -5.366 -99.200 -91.000 TYR 140 0.840 -13.503 -32.796 -1.433 -99.200 -91.000 TYR 144 0.840 -11.339 -23.544 -5.443 -99.200 -91.000 PHE 148 1.000 -14.221 -19.697 -3.567 -99.200 -91.000 PHE 154 1.000 -8.155 -32.433 -3.394 -99.200 -91.000 PHE 156 1.000 -5.823 -36.681 -2.250 -99.200 -91.000 TYR 168 0.840 6.396 -41.098 13.837 -99.200 -91.000 PHE 173 1.000 1.847 -39.570 -2.335 -99.200 -91.000 TYR 187 0.840 -18.052 -35.272 -10.339 -99.200 -91.000 HIS 188 0.900 -19.359 -35.051 -13.998 -99.200 -91.000 TRP 203 1.040 -33.856 -45.573 -3.892 -99.200 -91.000 TRP6 203 1.020 -32.394 -43.710 -3.802 -99.200 -91.000 TRP 214 1.040 -8.850 -66.135 -9.022 -99.200 -91.000 TRP6 214 1.020 -10.225 -67.178 -7.427 -99.200 -91.000 TYR 218 0.840 -13.291 -67.689 -17.690 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h4rA1 PRO 612 HA 0.10 -0.06 0.10 -0.51 4.44 4.07 3h4rA1 PRO 612 HB2 0.08 -0.14 0.09 -0.04 2.28 2.26 3h4rA1 PRO 612 HB3 0.07 -0.03 0.04 -0.04 2.02 2.06 3h4rA1 PRO 612 HG2 0.04 0.12 -0.11 -0.04 2.03 2.03 3h4rA1 PRO 612 HG3 0.02 -0.04 -0.01 -0.04 2.03 1.95 3h4rA1 PRO 612 HD2 0.02 0.01 -0.01 -0.04 3.68 3.66 3h4rA1 PRO 612 HD3 0.01 -0.03 0.01 -0.04 3.65 3.61 3h4rA1 GLY 613 H 0.14 0.02 -0.02 -0.55 8.43 8.02 3h4rA1 GLY 613 HA2 0.07 0.26 0.74 -0.51 4.01 4.58 3h4rA1 GLY 613 HA3 0.08 -0.01 0.12 -0.51 4.01 3.69 3h4rA1 ILE 614 H -0.01 0.46 0.22 -0.55 8.25 8.37 3h4rA1 ILE 614 HA 0.09 0.12 0.85 -0.75 4.18 4.48 3h4rA1 ILE 614 HB 0.02 -0.02 0.25 -0.04 1.89 2.10 3h4rA1 ILE 614 HG12 0.04 0.12 0.10 -0.04 1.49 1.70 3h4rA1 ILE 614 HG13 0.04 -0.03 0.02 -0.04 1.21 1.20 3h4rA1 ILE 614 HG23 0.06 0.02 -0.04 -0.04 0.93 0.94 3h4rA1 ILE 614 HD13 0.18 0.02 -0.11 -0.04 0.88 0.93 3h4rA1 SER 615 H 0.07 0.15 0.12 -0.55 8.46 8.25 3h4rA1 SER 615 HA 0.18 0.59 0.72 -0.75 4.49 5.23 3h4rA1 SER 615 HB2 0.11 -0.11 0.20 -0.04 3.95 4.11 3h4rA1 SER 615 HB3 0.06 0.11 0.05 -0.04 3.93 4.11 3h4rA1 LYS 616 H 0.21 0.21 0.21 -0.55 8.42 8.50 3h4rA1 LYS 616 HA -0.41 0.13 0.48 -0.75 4.32 3.76 3h4rA1 LYS 616 HB2 0.29 0.08 0.09 -0.04 1.87 2.28 3h4rA1 LYS 616 HB3 0.21 -0.03 0.11 -0.04 1.79 2.04 3h4rA1 LYS 616 HG2 -0.12 -0.01 -0.09 -0.04 1.46 1.20 3h4rA1 LYS 616 HG3 0.03 -0.02 -0.15 -0.04 1.46 1.28 3h4rA1 LYS 616 HD2 0.12 -0.01 -0.15 -0.04 1.69 1.61 3h4rA1 LYS 616 HD3 0.04 -0.02 -0.64 -0.04 1.68 1.01 3h4rA1 LYS 616 HE2 -0.01 -0.06 -0.12 -0.04 2.99 2.76 3h4rA1 LYS 616 HE3 0.08 -0.02 -0.11 -0.04 2.99 2.90 3h4rA1 SER 617 H 0.09 0.09 -0.05 -0.55 8.46 8.04 3h4rA1 SER 617 HA 0.06 0.11 0.29 -0.75 4.49 4.19 3h4rA1 SER 617 HB2 0.08 0.02 0.08 -0.04 3.95 4.09 3h4rA1 SER 617 HB3 0.07 -0.03 0.01 -0.04 3.93 3.94 3h4rA1 GLN 618 H 0.03 0.13 -0.89 -0.55 8.47 7.19 3h4rA1 GLN 618 HA 0.12 0.17 0.62 -0.75 4.36 4.52 3h4rA1 GLN 618 HB2 0.08 -0.02 0.09 -0.04 2.15 2.26 3h4rA1 GLN 618 HB3 0.17 0.06 -0.04 -0.04 2.02 2.16 3h4rA1 GLN 618 HG2 0.35 0.07 0.01 -0.04 2.40 2.78 3h4rA1 GLN 618 HG3 0.08 0.03 0.01 -0.04 2.39 2.46 3h4rA1 GLN 618 HE21 0.10 0.39 0.06 -0.04 6.97 7.47 3h4rA1 GLN 618 HE22 0.28 0.01 -0.01 -0.04 7.69 7.93 3h4rA1 LEU 619 H -0.06 0.40 0.03 -0.55 8.37 8.20 3h4rA1 LEU 619 HA -0.01 0.03 0.32 -0.75 4.35 3.93 3h4rA1 LEU 619 HB2 -0.21 0.08 0.05 -0.04 1.64 1.53 3h4rA1 LEU 619 HB3 -0.10 -0.04 0.08 -0.04 1.64 1.54 3h4rA1 LEU 619 HG -0.26 0.16 0.04 -0.04 1.64 1.54 3h4rA1 LEU 619 HD13 -0.56 -0.02 0.02 -0.04 0.93 0.33 3h4rA1 LEU 619 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.73 3h4rA1 ASP 620 H 0.01 0.15 -1.03 -0.55 8.40 6.98 3h4rA1 ASP 620 HA -0.01 0.06 0.46 -0.75 4.63 4.38 3h4rA1 ASP 620 HB2 0.03 0.09 -0.07 -0.04 2.71 2.72 3h4rA1 ASP 620 HB3 0.03 0.00 -0.09 -0.04 2.70 2.60 3h4rA1 ASP 621 H 0.10 0.58 -0.14 -0.55 8.40 8.39 3h4rA1 ASP 621 HA 0.09 0.07 0.48 -0.75 4.63 4.52 3h4rA1 ASP 621 HB2 0.23 0.10 0.18 -0.04 2.71 3.17 3h4rA1 ASP 621 HB3 0.21 -0.04 -0.32 -0.04 2.70 2.52 3h4rA1 ILE 622 H 0.12 0.34 -0.08 -0.55 8.25 8.08 3h4rA1 ILE 622 HA 0.11 0.03 0.00 -0.75 4.18 3.58 3h4rA1 ILE 622 HB 0.01 -0.03 -0.04 -0.04 1.89 1.80 3h4rA1 ILE 622 HG12 -0.13 0.04 -0.04 -0.04 1.49 1.32 3h4rA1 ILE 622 HG13 0.07 0.01 -0.04 -0.04 1.21 1.20 3h4rA1 ILE 622 HG23 -0.02 0.01 -0.20 -0.04 0.93 0.68 3h4rA1 ILE 622 HD13 -0.10 0.04 -0.14 -0.04 0.88 0.64 3h4rA1 ALA 623 H 0.02 0.21 -0.69 -0.55 8.40 7.40 3h4rA1 ALA 623 HA -0.00 -0.02 0.23 -0.75 4.34 3.79 3h4rA1 ALA 623 HB3 -0.02 0.07 0.04 -0.04 1.41 1.45 3h4rA1 ASP 624 H 0.02 0.27 -0.42 -0.55 8.40 7.73 3h4rA1 ASP 624 HA -0.01 -0.04 0.41 -0.75 4.63 4.24 3h4rA1 ASP 624 HB2 0.01 0.09 0.17 -0.04 2.71 2.93 3h4rA1 ASP 624 HB3 0.01 -0.05 0.18 -0.04 2.70 2.79 3h4rA1 THR 625 H 0.04 0.45 -0.01 -0.55 8.28 8.22 3h4rA1 THR 625 HA 0.03 0.22 0.51 -0.75 4.39 4.40 3h4rA1 THR 625 HB 0.00 -0.17 0.05 -0.04 4.32 4.16 3h4rA1 THR 625 HG23 0.04 -0.10 -0.10 -0.04 1.22 1.03 3h4rA1 PRO 626 HA 0.19 -0.04 0.33 -0.51 4.44 4.42 3h4rA1 PRO 626 HB2 0.19 0.02 -0.02 -0.04 2.28 2.43 3h4rA1 PRO 626 HB3 0.11 0.04 0.10 -0.04 2.02 2.23 3h4rA1 PRO 626 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 3h4rA1 PRO 626 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 3h4rA1 PRO 626 HD2 0.06 0.16 0.11 -0.04 3.68 3.96 3h4rA1 PRO 626 HD3 0.03 0.26 0.13 -0.04 3.65 4.03 3h4rA1 ALA 627 H 0.16 0.37 -0.43 -0.55 8.40 7.96 3h4rA1 ALA 627 HA 0.23 0.06 0.42 -0.75 4.34 4.30 3h4rA1 ALA 627 HB3 0.11 0.05 -0.06 -0.04 1.41 1.47 3h4rA1 LEU 628 H 0.08 0.29 -0.01 -0.55 8.37 8.19 3h4rA1 LEU 628 HA 0.14 -0.03 0.32 -0.75 4.35 4.02 3h4rA1 LEU 628 HB2 -0.07 -0.00 0.15 -0.04 1.64 1.68 3h4rA1 LEU 628 HB3 0.08 0.19 0.03 -0.04 1.64 1.90 3h4rA1 LEU 628 HG 0.21 -0.09 0.17 -0.04 1.64 1.88 3h4rA1 LEU 628 HD13 -0.62 -0.00 0.04 -0.04 0.93 0.31 3h4rA1 LEU 628 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 3h4rA1 TYR 629 H 0.30 0.31 -1.17 -0.55 8.29 7.18 3h4rA1 TYR 629 HA 0.11 -0.00 0.49 -0.75 4.56 4.40 3h4rA1 TYR 629 HB2 0.13 -0.14 -0.08 -0.04 3.06 2.93 3h4rA1 TYR 629 HB3 0.18 0.51 0.10 -0.04 2.98 3.72 3h4rA1 TYR 629 HD2 -0.13 -0.02 -0.04 -0.04 7.15 6.91 3h4rA1 TYR 629 HE2 -0.14 -0.02 -0.07 -0.04 6.85 6.57 3h4rA1 LEU 630 H 0.07 0.44 0.10 -0.55 8.37 8.43 3h4rA1 LEU 630 HA -0.44 0.09 0.58 -0.75 4.35 3.82 3h4rA1 LEU 630 HB2 -0.31 0.02 0.08 -0.04 1.64 1.38 3h4rA1 LEU 630 HB3 -0.50 -0.01 0.05 -0.04 1.64 1.14 3h4rA1 LEU 630 HG -0.19 0.11 0.19 -0.04 1.64 1.71 3h4rA1 LEU 630 HD13 -0.10 -0.01 -0.19 -0.04 0.93 0.58 3h4rA1 LEU 630 HD23 -1.26 -0.01 -0.02 -0.04 0.89 -0.45 3h4rA1 TRP 631 H 0.20 0.23 -0.51 -0.55 7.97 7.34 3h4rA1 TRP 631 HA -0.08 0.06 0.31 -0.75 4.62 4.16 3h4rA1 TRP 631 HB2 -0.03 -0.01 -0.06 -0.04 3.23 3.10 3h4rA1 TRP 631 HB3 -0.03 0.11 0.11 -0.04 3.23 3.39 3h4rA1 TRP 631 HD1 -0.03 0.01 -0.04 -0.04 7.22 7.12 3h4rA1 TRP 631 HE1 -0.01 -0.01 -0.03 -0.04 10.20 10.11 3h4rA1 TRP 631 HE3 -0.02 0.15 0.08 -0.04 7.59 7.77 3h4rA1 TRP 631 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.35 3h4rA1 TRP 631 HZ3 -0.01 -0.01 0.01 -0.04 7.13 7.08 3h4rA1 TRP 631 HH2 -0.00 -0.03 -0.02 -0.04 7.19 7.10 3h4rA1 ARG 632 H 0.26 0.42 -0.14 -0.55 8.46 8.45 3h4rA1 ARG 632 HA -0.67 -0.02 0.35 -0.75 4.34 3.24 3h4rA1 ARG 632 HB2 0.13 0.12 0.19 -0.04 1.90 2.30 3h4rA1 ARG 632 HB3 -0.13 0.14 0.10 -0.04 1.80 1.86 3h4rA1 ARG 632 HG2 -0.08 -0.02 -0.06 -0.04 1.67 1.46 3h4rA1 ARG 632 HG3 -0.15 -0.03 -0.02 -0.04 1.67 1.42 3h4rA1 ARG 632 HD2 0.12 0.06 0.06 -0.04 3.22 3.42 3h4rA1 ARG 632 HD3 0.04 -0.06 -0.00 -0.04 3.22 3.16 3h4rA1 LYS 633 H -0.25 0.19 -0.54 -0.55 8.42 7.26 3h4rA1 LYS 633 HA -0.21 0.04 0.48 -0.75 4.32 3.87 3h4rA1 LYS 633 HB2 -0.27 0.08 0.11 -0.04 1.87 1.76 3h4rA1 LYS 633 HB3 -0.19 -0.03 0.17 -0.04 1.79 1.70 3h4rA1 LYS 633 HG2 -0.18 -0.04 -0.03 -0.04 1.46 1.18 3h4rA1 LYS 633 HG3 -0.29 0.03 0.01 -0.04 1.46 1.17 3h4rA1 LYS 633 HD2 -0.18 -0.01 0.01 -0.04 1.69 1.47 3h4rA1 LYS 633 HD3 -0.23 -0.04 -0.02 -0.04 1.68 1.35 3h4rA1 LYS 633 HE2 -0.85 0.07 -0.05 -0.04 2.99 2.11 3h4rA1 LYS 633 HE3 -0.39 0.03 0.04 -0.04 2.99 2.63 3h4rA1 ASN 634 H -0.37 0.42 -0.43 -0.55 8.53 7.60 3h4rA1 ASN 634 HA -0.18 -0.04 0.37 -0.75 4.76 4.16 3h4rA1 ASN 634 HB2 -0.22 0.17 -0.11 -0.04 2.88 2.69 3h4rA1 ASN 634 HB3 -0.16 -0.14 -0.06 -0.04 2.79 2.39 3h4rA1 ASN 634 HD21 -0.11 -0.13 0.03 -0.04 7.03 6.78 3h4rA1 ASN 634 HD22 -0.12 0.10 -0.06 -0.04 7.74 7.63 3h4rA1 ALA 635 H -0.71 0.49 0.08 -0.55 8.40 7.71 3h4rA1 ALA 635 HA -0.28 0.03 0.41 -0.75 4.34 3.74 3h4rA1 ALA 635 HB3 -1.07 -0.02 0.04 -0.04 1.41 0.32 3h4rA1 PRO 636 HA -0.11 0.02 0.54 -0.51 4.44 4.37 3h4rA1 PRO 636 HB2 -0.05 0.04 0.04 -0.04 2.28 2.26 3h4rA1 PRO 636 HB3 -0.07 0.04 0.15 -0.04 2.02 2.10 3h4rA1 PRO 636 HG2 -0.04 -0.03 0.09 -0.04 2.03 2.02 3h4rA1 PRO 636 HG3 -0.04 0.00 0.09 -0.04 2.03 2.05 3h4rA1 PRO 636 HD2 -0.08 -0.01 0.24 -0.04 3.68 3.79 3h4rA1 PRO 636 HD3 -0.10 0.24 0.26 -0.04 3.65 4.01 3h4rA1 VAL 637 H -0.08 0.09 0.20 -0.55 8.24 7.91 3h4rA1 VAL 637 HA -0.04 0.17 0.70 -0.75 4.13 4.20 3h4rA1 ASP 638 H -0.01 0.16 0.03 -0.55 8.40 8.03 3h4rA1 ASP 638 HA -0.01 0.22 0.74 -0.75 4.63 4.82 3h4rA1 THR 639 H -0.01 0.33 -0.20 -0.55 8.28 7.85 3h4rA1 THR 639 HA -0.01 -0.07 0.30 -0.75 4.39 3.87 3h4rA1 THR 640 H 0.00 0.11 0.27 -0.55 8.28 8.11 3h4rA1 THR 640 HA 0.00 0.09 0.46 -0.75 4.39 4.19 3h4rA1 LYS 641 H 0.00 0.14 0.07 -0.55 8.42 8.08 3h4rA1 LYS 641 HA 0.01 0.03 0.40 -0.75 4.32 4.01 3h4rA1 THR 642 H 0.01 0.31 0.35 -0.55 8.28 8.41 3h4rA1 THR 642 HA 0.01 0.14 0.98 -0.75 4.39 4.77 3h4rA1 LYS 643 H 0.02 0.08 0.08 -0.55 8.42 8.04 3h4rA1 LYS 643 HA 0.02 0.15 0.39 -0.75 4.32 4.12 3h4rA1 THR 644 H 0.02 0.13 0.09 -0.55 8.28 7.97 3h4rA1 THR 644 HA 0.03 0.07 0.30 -0.75 4.39 4.03 3h4rA1 LEU 645 H 0.02 -0.03 -0.84 -0.55 8.37 6.98 3h4rA1 LEU 645 HA 0.03 0.13 0.34 -0.75 4.35 4.09 3h4rA1 ASP 646 H 0.03 0.07 -0.47 -0.55 8.40 7.49 3h4rA1 ASP 646 HA 0.04 0.09 0.42 -0.75 4.63 4.42 3h4rA1 LEU 647 H 0.04 0.61 -0.95 -0.55 8.37 7.53 3h4rA1 LEU 647 HA 0.09 0.10 0.33 -0.75 4.35 4.11 3h4rA1 LEU 647 HB2 0.03 -0.05 -0.02 -0.04 1.64 1.56 3h4rA1 LEU 647 HB3 0.04 0.07 0.08 -0.04 1.64 1.79 3h4rA1 LEU 647 HG 0.02 0.14 0.14 -0.04 1.64 1.91 3h4rA1 LEU 647 HD13 0.01 -0.11 0.04 -0.04 0.93 0.83 3h4rA1 LEU 647 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.87 3h4rA1 GLY 648 H 0.07 0.18 -0.34 -0.55 8.43 7.80 3h4rA1 GLY 648 HA2 0.18 0.08 0.43 -0.51 4.01 4.19 3h4rA1 GLY 648 HA3 0.11 0.08 0.22 -0.51 4.01 3.90 3h4rA1 THR 649 H 0.09 0.17 -0.21 -0.55 8.28 7.78 3h4rA1 THR 649 HA 0.09 0.05 0.33 -0.75 4.39 4.10 3h4rA1 THR 649 HB 0.08 0.13 0.05 -0.04 4.32 4.54 3h4rA1 THR 649 HG23 0.05 0.00 -0.01 -0.04 1.22 1.22 3h4rA1 ALA 650 H 0.14 0.26 -0.42 -0.55 8.40 7.84 3h4rA1 ALA 650 HA 0.21 0.11 0.42 -0.75 4.34 4.33 3h4rA1 ALA 650 HB3 0.20 0.06 0.08 -0.04 1.41 1.71 3h4rA1 PHE 651 H 0.27 0.86 0.14 -0.55 8.34 9.06 3h4rA1 PHE 651 HA -0.04 0.01 0.37 -0.75 4.62 4.21 3h4rA1 PHE 651 HB2 0.01 0.01 0.10 -0.04 3.15 3.23 3h4rA1 PHE 651 HB3 0.04 0.02 0.15 -0.04 3.06 3.23 3h4rA1 PHE 651 HD2 0.01 0.01 -0.08 -0.04 7.28 7.18 3h4rA1 PHE 651 HE2 0.01 -0.00 -0.15 -0.04 7.38 7.19 3h4rA1 PHE 651 HZ -0.05 0.03 -0.18 -0.04 7.32 7.07 3h4rA1 HIS 652 H 0.27 1.01 -0.23 -0.55 8.41 8.91 3h4rA1 HIS 652 HA -0.10 -0.06 0.26 -0.75 4.63 3.98 3h4rA1 HIS 652 HB2 0.09 -0.05 0.01 -0.04 3.26 3.26 3h4rA1 HIS 652 HB3 0.06 0.15 0.08 -0.04 3.20 3.45 3h4rA1 HIS 652 HD2 0.05 0.01 0.03 -0.04 6.97 7.01 3h4rA1 HIS 652 HE1 0.04 0.00 -0.02 -0.04 7.75 7.73 3h4rA1 CYS 653 H 0.09 0.40 -0.54 -0.55 8.50 7.90 3h4rA1 CYS 653 HA -0.07 -0.05 0.63 -0.75 4.58 4.33 3h4rA1 CYS 653 HB2 0.17 0.03 0.10 -0.04 2.97 3.22 3h4rA1 CYS 653 HB3 0.25 0.11 0.11 -0.04 2.97 3.39 3h4rA1 ARG 654 H -0.23 0.50 0.01 -0.55 8.46 8.19 3h4rA1 ARG 654 HA -0.98 0.03 0.27 -0.75 4.34 2.91 3h4rA1 ARG 654 HB2 -0.83 -0.03 0.05 -0.04 1.90 1.05 3h4rA1 ARG 654 HB3 -0.50 -0.04 0.14 -0.04 1.80 1.37 3h4rA1 ARG 654 HG2 -1.97 -0.02 -0.06 -0.04 1.67 -0.43 3h4rA1 ARG 654 HG3 -0.49 -0.00 -0.08 -0.04 1.67 1.06 3h4rA1 ARG 654 HD2 -0.66 0.04 -0.40 -0.04 3.22 2.15 3h4rA1 ARG 654 HD3 -0.76 0.04 -0.02 -0.04 3.22 2.43 3h4rA1 VAL 655 H -0.50 0.54 -0.07 -0.55 8.24 7.67 3h4rA1 VAL 655 HA 0.06 0.02 0.27 -0.75 4.13 3.72 3h4rA1 VAL 655 HB -0.42 0.02 -0.04 -0.04 2.12 1.63 3h4rA1 VAL 655 HG13 -0.22 -0.01 -0.14 -0.04 0.97 0.56 3h4rA1 VAL 655 HG23 -1.04 0.02 -0.04 -0.04 0.95 -0.16 3h4rA1 LEU 656 H -0.26 0.19 -0.51 -0.55 8.37 7.24 3h4rA1 LEU 656 HA -0.13 0.18 0.71 -0.75 4.35 4.36 3h4rA1 LEU 656 HB2 -0.26 -0.05 0.26 -0.04 1.64 1.56 3h4rA1 LEU 656 HB3 -0.15 -0.05 0.07 -0.04 1.64 1.48 3h4rA1 LEU 656 HG -0.38 -0.00 0.02 -0.04 1.64 1.24 3h4rA1 LEU 656 HD13 -0.53 -0.01 0.06 -0.04 0.93 0.42 3h4rA1 LEU 656 HD23 -0.15 0.02 -0.18 -0.04 0.89 0.55 3h4rA1 GLU 657 H -0.09 0.16 0.14 -0.55 8.60 8.26 3h4rA1 GLU 657 HA -0.02 0.03 0.72 -0.75 4.29 4.26 3h4rA1 GLU 657 HB2 -0.00 0.03 0.21 -0.04 2.09 2.28 3h4rA1 GLU 657 HB3 0.03 -0.10 0.17 -0.04 1.99 2.06 3h4rA1 GLU 657 HG2 0.02 -0.01 0.06 -0.04 2.34 2.38 3h4rA1 GLU 657 HG3 0.01 -0.12 0.09 -0.04 2.34 2.28 3h4rA1 LEU 658 H -0.03 0.33 0.11 -0.55 8.37 8.24 3h4rA1 LEU 658 HA -0.07 0.27 0.36 -0.75 4.35 4.16 3h4rA1 LEU 658 HB2 -0.03 -0.13 0.07 -0.04 1.64 1.52 3h4rA1 LEU 658 HB3 -0.07 -0.02 0.05 -0.04 1.64 1.56 3h4rA1 LEU 658 HG -0.05 0.25 -0.06 -0.04 1.64 1.74 3h4rA1 LEU 658 HD13 -0.03 -0.04 0.19 -0.04 0.93 1.01 3h4rA1 LEU 658 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.85 3h4rA1 GLU 659 H 0.01 0.06 -0.05 -0.55 8.60 8.07 3h4rA1 GLU 659 HA 0.03 0.17 0.64 -0.75 4.29 4.37 3h4rA1 GLU 659 HB2 0.01 -0.06 0.09 -0.04 2.09 2.09 3h4rA1 GLU 659 HB3 0.00 0.03 0.04 -0.04 1.99 2.02 3h4rA1 GLU 659 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 3h4rA1 GLU 659 HG3 -0.00 0.05 -0.01 -0.04 2.34 2.33 3h4rA1 GLU 660 H 0.03 0.06 -0.04 -0.55 8.60 8.10 3h4rA1 GLU 660 HA 0.01 0.01 0.29 -0.75 4.29 3.85 3h4rA1 GLU 660 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 3h4rA1 GLU 660 HB3 0.05 0.14 -0.03 -0.04 1.99 2.10 3h4rA1 GLU 660 HG2 0.01 -0.02 0.06 -0.04 2.34 2.35 3h4rA1 GLU 660 HG3 0.02 -0.00 0.02 -0.04 2.34 2.35 3h4rA1 PHE 661 H 0.16 0.17 -0.98 -0.55 8.34 7.14 3h4rA1 PHE 661 HA -0.02 -0.03 0.22 -0.75 4.62 4.04 3h4rA1 PHE 661 HB2 -0.05 0.26 -0.15 -0.04 3.15 3.17 3h4rA1 PHE 661 HB3 -0.06 0.22 -0.01 -0.04 3.06 3.17 3h4rA1 PHE 661 HD2 -0.04 0.02 -0.08 -0.04 7.28 7.14 3h4rA1 PHE 661 HE2 -0.01 -0.07 -0.09 -0.04 7.38 7.16 3h4rA1 PHE 661 HZ 0.01 -0.09 -0.09 -0.04 7.32 7.11 3h4rA1 SER 662 H 0.02 0.36 -0.07 -0.55 8.46 8.23 3h4rA1 SER 662 HA -0.35 -0.02 0.34 -0.75 4.49 3.70 3h4rA1 SER 662 HB2 -0.05 0.06 0.06 -0.04 3.95 3.99 3h4rA1 SER 662 HB3 -0.08 -0.08 0.08 -0.04 3.93 3.81 3h4rA1 ASN 663 H -0.10 0.24 -0.97 -0.55 8.53 7.16 3h4rA1 ASN 663 HA -0.08 0.07 0.60 -0.75 4.76 4.59 3h4rA1 ASN 663 HB2 -0.03 0.19 0.12 -0.04 2.88 3.12 3h4rA1 ASN 663 HB3 -0.03 -0.18 0.17 -0.04 2.79 2.71 3h4rA1 ASN 663 HD21 -0.01 -0.04 -0.06 -0.04 7.03 6.88 3h4rA1 ASN 663 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.66 3h4rA1 ARG 664 H -0.04 0.06 0.06 -0.55 8.46 7.99 3h4rA1 ARG 664 HA -0.02 -0.02 0.20 -0.75 4.34 3.75 3h4rA1 ALA 699 HA 0.01 0.08 0.18 -0.75 4.34 3.86 3h4rA1 ALA 699 HB3 0.02 -0.03 0.14 -0.04 1.41 1.49 3h4rA1 GLU 700 H 0.02 0.19 0.11 -0.55 8.60 8.38 3h4rA1 GLU 700 HA 0.03 0.19 0.65 -0.75 4.29 4.41 3h4rA1 GLU 701 H 0.03 0.11 -0.50 -0.55 8.60 7.71 3h4rA1 GLU 701 HA 0.05 0.16 0.79 -0.75 4.29 4.53 3h4rA1 GLY 702 H 0.04 0.31 -0.16 -0.55 8.43 8.07 3h4rA1 GLY 702 HA2 0.10 0.04 0.33 -0.51 4.01 3.96 3h4rA1 GLY 702 HA3 0.06 0.21 0.30 -0.51 4.01 4.07 3h4rA1 ARG 703 H 0.06 -0.02 -1.15 -0.55 8.46 6.80 3h4rA1 ARG 703 HA 0.07 0.18 0.59 -0.75 4.34 4.44 3h4rA1 ARG 703 HB2 0.07 0.02 -0.01 -0.04 1.90 1.94 3h4rA1 ARG 703 HB3 0.05 0.04 -0.06 -0.04 1.80 1.79 3h4rA1 ARG 703 HG2 0.06 0.16 -0.06 -0.04 1.67 1.80 3h4rA1 ARG 703 HG3 0.09 -0.03 -0.15 -0.04 1.67 1.54 3h4rA1 ARG 703 HD2 0.05 0.01 -0.00 -0.04 3.22 3.23 3h4rA1 ARG 703 HD3 0.06 0.01 0.01 -0.04 3.22 3.26 3h4rA1 LYS 704 H 0.07 0.33 0.03 -0.55 8.42 8.30 3h4rA1 LYS 704 HA 0.16 0.06 0.44 -0.75 4.32 4.23 3h4rA1 ILE 705 H 0.05 0.34 -0.09 -0.55 8.25 8.00 3h4rA1 ILE 705 HA 0.09 -0.03 0.28 -0.75 4.18 3.76 3h4rA1 ILE 705 HB 0.18 0.11 -0.04 -0.04 1.89 2.10 3h4rA1 ILE 705 HG12 0.12 -0.05 0.02 -0.04 1.49 1.54 3h4rA1 ILE 705 HG13 0.09 -0.00 0.01 -0.04 1.21 1.27 3h4rA1 ILE 705 HG23 0.15 0.02 -0.18 -0.04 0.93 0.88 3h4rA1 ILE 705 HD13 0.22 0.01 -0.05 -0.04 0.88 1.01 3h4rA1 GLU 706 H 0.10 0.18 -0.76 -0.55 8.60 7.58 3h4rA1 GLU 706 HA 0.07 0.10 0.53 -0.75 4.29 4.23 3h4rA1 GLU 706 HB2 0.09 0.08 0.08 -0.04 2.09 2.30 3h4rA1 GLU 706 HB3 0.08 0.09 0.09 -0.04 1.99 2.22 3h4rA1 GLU 706 HG2 0.05 -0.00 0.00 -0.04 2.34 2.35 3h4rA1 GLU 706 HG3 0.07 -0.02 -0.10 -0.04 2.34 2.25 3h4rA1 LEU 707 H 0.12 0.46 -0.03 -0.55 8.37 8.37 3h4rA1 LEU 707 HA 0.13 0.06 0.51 -0.75 4.35 4.29 3h4rA1 LEU 707 HB2 0.22 0.05 0.30 -0.04 1.64 2.16 3h4rA1 LEU 707 HB3 0.29 -0.08 0.00 -0.04 1.64 1.80 3h4rA1 LEU 707 HG 0.11 0.05 0.01 -0.04 1.64 1.78 3h4rA1 LEU 707 HD13 0.12 -0.03 -0.06 -0.04 0.93 0.93 3h4rA1 LEU 707 HD23 0.08 -0.00 0.02 -0.04 0.89 0.95 3h4rA1 MET 708 H 0.06 0.81 0.05 -0.55 8.47 8.85 3h4rA1 MET 708 HA 0.06 0.04 0.41 -0.75 4.52 4.27 3h4rA1 MET 708 HB2 -0.04 0.03 0.07 -0.04 2.15 2.17 3h4rA1 MET 708 HB3 -0.38 -0.02 -0.07 -0.04 2.03 1.51 3h4rA1 MET 708 HG2 -0.49 0.06 0.00 -0.04 2.63 2.17 3h4rA1 MET 708 HG3 -0.54 0.00 -0.05 -0.04 2.56 1.93 3h4rA1 MET 708 HE3 -0.59 -0.02 -0.41 -0.04 2.10 1.04 3h4rA1 TYR 709 H 0.37 0.47 -0.14 -0.55 8.29 8.43 3h4rA1 TYR 709 HA 0.25 -0.04 0.26 -0.75 4.56 4.27 3h4rA1 TYR 709 HB2 0.01 -0.00 0.09 -0.04 3.06 3.11 3h4rA1 TYR 709 HB3 0.03 0.13 0.06 -0.04 2.98 3.15 3h4rA1 TYR 709 HD2 -0.14 -0.02 -0.35 -0.04 7.15 6.59 3h4rA1 TYR 709 HE2 -0.10 0.08 -0.07 -0.04 6.85 6.72 3h4rA1 GLN 710 H 0.22 0.30 -0.75 -0.55 8.47 7.70 3h4rA1 GLN 710 HA 0.15 0.05 0.51 -0.75 4.36 4.31 3h4rA1 GLN 710 HB2 0.16 0.15 0.14 -0.04 2.15 2.56 3h4rA1 GLN 710 HB3 0.12 0.09 0.11 -0.04 2.02 2.29 3h4rA1 GLN 710 HG2 0.08 -0.04 0.03 -0.04 2.40 2.43 3h4rA1 GLN 710 HG3 0.07 -0.05 0.03 -0.04 2.39 2.40 3h4rA1 GLN 710 HE21 0.06 0.02 -0.01 -0.04 6.97 7.00 3h4rA1 GLN 710 HE22 0.05 -0.03 0.04 -0.04 7.69 7.70 3h4rA1 SER 711 H 0.09 0.80 -0.12 -0.55 8.46 8.68 3h4rA1 SER 711 HA 0.04 0.03 0.60 -0.75 4.49 4.41 3h4rA1 SER 711 HB2 0.10 -0.05 0.19 -0.04 3.95 4.15 3h4rA1 SER 711 HB3 0.07 0.10 0.26 -0.04 3.93 4.32 3h4rA1 VAL 712 H -0.00 0.39 -0.08 -0.55 8.24 8.01 3h4rA1 VAL 712 HA -0.01 -0.02 0.45 -0.75 4.13 3.80 3h4rA1 VAL 712 HB -0.01 -0.08 -0.02 -0.04 2.12 1.97 3h4rA1 VAL 712 HG13 0.15 0.02 -0.10 -0.04 0.97 1.00 3h4rA1 VAL 712 HG23 -0.24 0.07 -0.25 -0.04 0.95 0.49 3h4rA1 MET 713 H -0.11 0.25 -0.54 -0.55 8.47 7.53 3h4rA1 MET 713 HA -0.10 0.03 0.35 -0.75 4.52 4.06 3h4rA1 MET 713 HB2 -0.02 0.13 -0.00 -0.04 2.15 2.22 3h4rA1 MET 713 HB3 -0.02 -0.05 0.05 -0.04 2.03 1.96 3h4rA1 MET 713 HG2 -0.42 0.48 0.14 -0.04 2.63 2.79 3h4rA1 MET 713 HG3 0.01 -0.06 -0.01 -0.04 2.56 2.46 3h4rA1 MET 713 HE3 -0.03 0.00 0.02 -0.04 2.10 2.05 3h4rA1 ALA 714 H -0.02 0.19 -0.72 -0.55 8.40 7.30 3h4rA1 ALA 714 HA 0.00 0.05 0.41 -0.75 4.34 4.05 3h4rA1 ALA 714 HB3 0.01 0.03 0.15 -0.04 1.41 1.55 3h4rA1 LEU 715 H -0.00 0.17 0.01 -0.55 8.37 8.00 3h4rA1 LEU 715 HA -0.00 0.09 0.43 -0.75 4.35 4.11 3h4rA1 LEU 715 HB2 -0.00 -0.03 0.08 -0.04 1.64 1.64 3h4rA1 LEU 715 HB3 -0.01 0.04 0.14 -0.04 1.64 1.77 3h4rA1 LEU 715 HG 0.01 -0.30 -0.05 -0.04 1.64 1.26 3h4rA1 LEU 715 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 3h4rA1 LEU 715 HD23 -0.00 0.07 0.08 -0.04 0.89 0.99 3h4rA1 PRO 716 HA 0.01 0.16 0.38 -0.51 4.44 4.48 3h4rA1 PRO 716 HB2 -0.03 0.02 0.02 -0.04 2.28 2.25 3h4rA1 PRO 716 HB3 -0.02 0.09 0.14 -0.04 2.02 2.19 3h4rA1 PRO 716 HG2 -0.02 -0.13 0.12 -0.04 2.03 1.97 3h4rA1 PRO 716 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 3h4rA1 PRO 716 HD2 -0.01 0.01 0.26 -0.04 3.68 3.90 3h4rA1 PRO 716 HD3 -0.01 0.25 0.27 -0.04 3.65 4.12 3h4rA1 LEU 717 H 0.01 0.12 -0.09 -0.55 8.37 7.86 3h4rA1 LEU 717 HA 0.08 0.07 0.32 -0.75 4.35 4.07 3h4rA1 LEU 717 HB2 0.03 0.00 0.08 -0.04 1.64 1.72 3h4rA1 LEU 717 HB3 0.07 -0.03 -0.00 -0.04 1.64 1.64 3h4rA1 LEU 717 HG 0.18 0.00 -0.04 -0.04 1.64 1.75 3h4rA1 LEU 717 HD13 0.28 0.00 -0.26 -0.04 0.93 0.91 3h4rA1 LEU 717 HD23 0.12 0.01 0.03 -0.04 0.89 1.01 3h4rA1 GLY 718 H 0.04 0.20 -0.36 -0.55 8.43 7.76 3h4rA1 GLY 718 HA2 0.05 -0.01 0.43 -0.51 4.01 3.97 3h4rA1 GLY 718 HA3 0.01 0.10 0.25 -0.51 4.01 3.87 3h4rA1 GLN 719 H 0.02 0.43 -0.10 -0.55 8.47 8.28 3h4rA1 GLN 719 HA -0.06 -0.00 0.30 -0.75 4.36 3.85 3h4rA1 GLN 719 HB2 -0.01 0.27 0.01 -0.04 2.15 2.38 3h4rA1 GLN 719 HB3 0.04 -0.00 0.06 -0.04 2.02 2.07 3h4rA1 GLN 719 HG2 0.02 -0.08 -0.13 -0.04 2.40 2.17 3h4rA1 GLN 719 HG3 -0.01 -0.03 0.06 -0.04 2.39 2.36 3h4rA1 GLN 719 HE21 0.01 -0.08 0.01 -0.04 6.97 6.87 3h4rA1 GLN 719 HE22 0.01 0.00 0.02 -0.04 7.69 7.69 3h4rA1 TRP 720 H 0.18 0.57 -0.31 -0.55 7.97 7.86 3h4rA1 TRP 720 HA -0.08 -0.03 0.34 -0.75 4.62 4.09 3h4rA1 TRP 720 HB2 -0.13 -0.04 0.02 -0.04 3.23 3.03 3h4rA1 TRP 720 HB3 -0.16 0.14 0.07 -0.04 3.23 3.23 3h4rA1 TRP 720 HD1 -0.09 -0.03 0.03 -0.04 7.22 7.09 3h4rA1 TRP 720 HE1 -0.03 -0.05 -0.01 -0.04 10.20 10.07 3h4rA1 TRP 720 HE3 -0.49 0.08 -0.07 -0.04 7.59 7.06 3h4rA1 TRP 720 HZ2 0.09 -0.05 -0.05 -0.04 7.44 7.39 3h4rA1 TRP 720 HZ3 -2.65 -0.02 -0.09 -0.04 7.13 4.33 3h4rA1 TRP 720 HH2 -1.10 0.00 -0.08 -0.04 7.19 5.97 3h4rA1 LEU 721 H 0.01 0.34 -0.26 -0.55 8.37 7.91 3h4rA1 LEU 721 HA -0.66 -0.04 0.22 -0.75 4.35 3.12 3h4rA1 LEU 721 HB2 -0.03 0.11 0.19 -0.04 1.64 1.88 3h4rA1 LEU 721 HB3 -0.11 -0.02 -0.12 -0.04 1.64 1.36 3h4rA1 LEU 721 HG 0.04 -0.06 -0.12 -0.04 1.64 1.46 3h4rA1 LEU 721 HD13 0.04 0.00 -0.10 -0.04 0.93 0.84 3h4rA1 LEU 721 HD23 0.22 0.01 -0.13 -0.04 0.89 0.94 3h4rA1 VAL 722 H -0.14 0.45 -0.12 -0.55 8.24 7.88 3h4rA1 VAL 722 HA -0.14 -0.01 0.28 -0.75 4.13 3.50 3h4rA1 VAL 722 HB -0.13 0.03 0.01 -0.04 2.12 1.98 3h4rA1 VAL 722 HG13 -0.06 0.02 -0.02 -0.04 0.97 0.87 3h4rA1 VAL 722 HG23 -0.21 -0.01 -0.06 -0.04 0.95 0.64 3h4rA1 GLU 723 H -0.15 0.30 -0.51 -0.55 8.60 7.68 3h4rA1 GLU 723 HA -0.07 0.05 0.63 -0.75 4.29 4.14 3h4rA1 GLU 723 HB2 -0.05 0.21 0.21 -0.04 2.09 2.42 3h4rA1 GLU 723 HB3 -0.04 -0.32 0.26 -0.04 1.99 1.86 3h4rA1 GLU 723 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 3h4rA1 GLU 723 HG3 -0.01 -0.00 -0.02 -0.04 2.34 2.27 3h4rA1 SER 724 H -0.11 -0.06 0.14 -0.55 8.46 7.88 3h4rA1 SER 724 HA -0.05 -0.11 0.34 -0.75 4.49 3.92 3h4rA1 SER 724 HB2 -0.52 0.30 -0.27 -0.04 3.95 3.41 3h4rA1 SER 724 HB3 -0.33 -0.26 0.14 -0.04 3.93 3.44 3h4rA1 ALA 725 H -0.09 0.07 0.18 -0.55 8.40 8.01 3h4rA1 ALA 725 HA -0.05 0.24 0.98 -0.75 4.34 4.75 3h4rA1 ALA 725 HB3 -0.03 -0.03 0.08 -0.04 1.41 1.39 3h4rA1 GLY 726 H -0.01 0.32 0.24 -0.55 8.43 8.44 3h4rA1 GLY 726 HA2 0.12 -0.02 0.61 -0.51 4.01 4.21 3h4rA1 GLY 726 HA3 -0.01 0.15 0.45 -0.51 4.01 4.09 3h4rA1 HIS 727 H 0.11 0.41 0.37 -0.55 8.41 8.76 3h4rA1 HIS 727 HA -0.02 0.11 0.84 -0.75 4.63 4.81 3h4rA1 HIS 727 HB2 0.02 0.09 0.07 -0.04 3.26 3.41 3h4rA1 HIS 727 HB3 0.02 -0.09 0.12 -0.04 3.20 3.20 3h4rA1 HIS 727 HD2 0.05 0.01 0.02 -0.04 6.97 7.01 3h4rA1 HIS 727 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.67 3h4rA1 ALA 728 H 0.07 0.01 0.14 -0.55 8.40 8.07 3h4rA1 ALA 728 HA 0.02 0.31 0.99 -0.75 4.34 4.90 3h4rA1 ALA 728 HB3 -0.00 0.01 0.18 -0.04 1.41 1.56 3h4rA1 GLU 729 H 0.04 0.04 0.13 -0.55 8.60 8.26 3h4rA1 GLU 729 HA 0.06 0.27 0.20 -0.75 4.29 4.07 3h4rA1 GLU 729 HB2 0.05 -0.05 0.00 -0.04 2.09 2.05 3h4rA1 GLU 729 HB3 0.07 0.00 0.12 -0.04 1.99 2.14 3h4rA1 GLU 729 HG2 0.04 -0.07 0.15 -0.04 2.34 2.42 3h4rA1 GLU 729 HG3 0.06 -0.03 0.06 -0.04 2.34 2.39 3h4rA1 SER 730 H 0.08 0.02 -0.92 -0.55 8.46 7.09 3h4rA1 SER 730 HA 0.07 -0.12 0.31 -0.75 4.49 4.00 3h4rA1 SER 730 HB2 0.12 0.05 0.01 -0.04 3.95 4.08 3h4rA1 SER 730 HB3 0.16 -0.14 0.00 -0.04 3.93 3.91 3h4rA1 SER 731 H 0.07 -0.03 0.18 -0.55 8.46 8.13 3h4rA1 SER 731 HA -0.04 0.09 0.53 -0.75 4.49 4.31 3h4rA1 SER 731 HB2 0.15 -0.05 0.05 -0.04 3.95 4.06 3h4rA1 SER 731 HB3 -0.12 -0.03 -0.02 -0.04 3.93 3.71 3h4rA1 ILE 732 H -0.17 0.21 0.19 -0.55 8.25 7.93 3h4rA1 ILE 732 HA -0.00 0.14 0.77 -0.75 4.18 4.34 3h4rA1 ILE 732 HB -0.16 0.03 0.10 -0.04 1.89 1.82 3h4rA1 ILE 732 HG12 -0.12 0.05 -0.07 -0.04 1.49 1.31 3h4rA1 ILE 732 HG13 -0.06 0.06 -0.47 -0.04 1.21 0.71 3h4rA1 ILE 732 HG23 -0.27 -0.00 -0.25 -0.04 0.93 0.36 3h4rA1 ILE 732 HD13 -0.09 -0.01 -0.14 -0.04 0.88 0.59 3h4rA1 TYR 733 H 0.24 0.25 0.16 -0.55 8.29 8.39 3h4rA1 TYR 733 HA 0.27 0.36 1.06 -0.75 4.56 5.49 3h4rA1 TYR 733 HB2 0.05 -0.01 0.06 -0.04 3.06 3.12 3h4rA1 TYR 733 HB3 0.04 -0.00 0.01 -0.04 2.98 2.99 3h4rA1 TYR 733 HD2 0.01 0.02 -0.18 -0.04 7.15 6.96 3h4rA1 TYR 733 HE2 0.01 -0.05 -0.12 -0.04 6.85 6.65 3h4rA1 TRP 734 H 0.06 0.45 0.32 -0.55 7.97 8.25 3h4rA1 TRP 734 HA 0.00 0.05 0.46 -0.75 4.62 4.37 3h4rA1 TRP 734 HB2 -0.04 0.04 0.17 -0.04 3.23 3.35 3h4rA1 TRP 734 HB3 -0.08 0.27 -0.07 -0.04 3.23 3.32 3h4rA1 TRP 734 HD1 -0.02 0.11 -0.21 -0.04 7.22 7.06 3h4rA1 TRP 734 HE1 -0.12 -0.09 -0.21 -0.04 10.20 9.73 3h4rA1 TRP 734 HE3 -0.16 -0.19 -0.53 -0.04 7.59 6.67 3h4rA1 TRP 734 HZ2 -1.28 -0.02 -0.07 -0.04 7.44 6.04 3h4rA1 TRP 734 HZ3 -0.35 -0.00 -0.28 -0.04 7.13 6.46 3h4rA1 TRP 734 HH2 -1.07 -0.02 -0.25 -0.04 7.19 5.81 3h4rA1 GLU 735 H 0.13 0.17 0.14 -0.55 8.60 8.49 3h4rA1 GLU 735 HA -0.12 0.31 0.69 -0.75 4.29 4.41 3h4rA1 GLU 735 HB2 0.05 -0.04 0.03 -0.04 2.09 2.09 3h4rA1 GLU 735 HB3 0.01 0.04 -0.21 -0.04 1.99 1.79 3h4rA1 GLU 735 HG2 -0.01 -0.02 -0.17 -0.04 2.34 2.10 3h4rA1 GLU 735 HG3 0.03 -0.05 -0.03 -0.04 2.34 2.25 3h4rA1 ASP 736 H -0.10 0.69 0.15 -0.55 8.40 8.59 3h4rA1 ASP 736 HA 0.17 0.17 0.53 -0.75 4.63 4.75 3h4rA1 ASP 736 HB2 0.02 0.10 0.06 -0.04 2.71 2.86 3h4rA1 ASP 736 HB3 0.06 -0.19 0.17 -0.04 2.70 2.70 3h4rA1 PRO 737 HA 0.08 0.09 0.32 -0.51 4.44 4.42 3h4rA1 PRO 737 HB2 0.11 -0.09 0.09 -0.04 2.28 2.35 3h4rA1 PRO 737 HB3 0.08 0.05 0.06 -0.04 2.02 2.16 3h4rA1 PRO 737 HG2 0.15 0.02 0.09 -0.04 2.03 2.25 3h4rA1 PRO 737 HG3 0.13 0.09 0.11 -0.04 2.03 2.32 3h4rA1 PRO 737 HD2 0.27 -0.01 0.21 -0.04 3.68 4.11 3h4rA1 PRO 737 HD3 0.27 0.47 0.36 -0.04 3.65 4.70 3h4rA1 GLU 738 H 0.11 0.03 -0.25 -0.55 8.60 7.94 3h4rA1 GLU 738 HA 0.03 0.12 0.43 -0.75 4.29 4.12 3h4rA1 GLU 738 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 3h4rA1 GLU 738 HB3 0.09 -0.09 0.07 -0.04 1.99 2.03 3h4rA1 GLU 738 HG2 0.02 0.05 -0.31 -0.04 2.34 2.07 3h4rA1 GLU 738 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30 3h4rA1 THR 739 H 0.08 -0.00 -0.05 -0.55 8.28 7.76 3h4rA1 THR 739 HA 0.02 0.22 0.70 -0.75 4.39 4.58 3h4rA1 THR 739 HB 0.01 0.06 0.08 -0.04 4.32 4.43 3h4rA1 THR 739 HG23 0.04 -0.01 -0.14 -0.04 1.22 1.07 3h4rA1 GLY 740 H 0.04 0.86 -0.12 -0.55 8.43 8.66 3h4rA1 GLY 740 HA2 0.02 0.02 0.16 -0.51 4.01 3.69 3h4rA1 GLY 740 HA3 0.01 0.09 0.40 -0.51 4.01 4.00 3h4rA1 ILE 741 H -0.00 -0.10 -0.53 -0.55 8.25 7.08 3h4rA1 ILE 741 HA -0.01 0.14 0.44 -0.75 4.18 4.00 3h4rA1 ILE 741 HB -0.03 -0.11 -0.05 -0.04 1.89 1.67 3h4rA1 ILE 741 HG12 -0.01 0.09 -0.04 -0.04 1.49 1.49 3h4rA1 ILE 741 HG13 0.00 -0.05 -0.13 -0.04 1.21 0.99 3h4rA1 ILE 741 HG23 -0.01 0.05 -0.02 -0.04 0.93 0.91 3h4rA1 ILE 741 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 3h4rA1 LEU 742 H -0.03 0.16 0.18 -0.55 8.37 8.13 3h4rA1 LEU 742 HA -0.14 0.17 0.64 -0.75 4.35 4.27 3h4rA1 LEU 742 HB2 -0.01 0.04 0.07 -0.04 1.64 1.69 3h4rA1 LEU 742 HB3 -0.00 -0.02 0.17 -0.04 1.64 1.75 3h4rA1 LEU 742 HG 0.06 -0.01 -0.28 -0.04 1.64 1.37 3h4rA1 LEU 742 HD13 0.04 0.02 -0.11 -0.04 0.93 0.83 3h4rA1 LEU 742 HD23 0.07 0.01 -0.12 -0.04 0.89 0.80 3h4rA1 CYS 743 H -0.62 0.96 0.46 -0.55 8.50 8.76 3h4rA1 CYS 743 HA -0.33 0.12 1.01 -0.75 4.58 4.62 3h4rA1 CYS 743 HB2 -3.30 0.06 0.04 -0.04 2.97 -0.27 3h4rA1 CYS 743 HB3 -1.49 0.00 0.02 -0.04 2.97 1.46 3h4rA1 ARG 744 H -0.16 0.56 0.17 -0.55 8.46 8.48 3h4rA1 ARG 744 HA -0.19 0.46 0.98 -0.75 4.34 4.84 3h4rA1 ARG 744 HB2 -0.29 -0.01 -0.26 -0.04 1.90 1.30 3h4rA1 ARG 744 HB3 -0.11 -0.10 -0.24 -0.04 1.80 1.31 3h4rA1 ARG 744 HG2 -0.45 0.06 -0.06 -0.04 1.67 1.18 3h4rA1 ARG 744 HG3 -1.07 0.00 -0.08 -0.04 1.67 0.48 3h4rA1 ARG 744 HD2 -0.07 -0.07 -0.26 -0.04 3.22 2.78 3h4rA1 ARG 744 HD3 -0.11 0.03 -0.11 -0.04 3.22 2.99 3h4rA1 CYS 745 H -0.03 0.61 0.26 -0.55 8.50 8.79 3h4rA1 CYS 745 HA -0.09 -0.05 0.63 -0.75 4.58 4.32 3h4rA1 CYS 745 HB2 -0.87 -0.08 0.00 -0.04 2.97 1.99 3h4rA1 CYS 745 HB3 0.07 0.03 -0.30 -0.04 2.97 2.73 3h4rA1 ARG 746 H -0.16 0.06 0.02 -0.55 8.46 7.83 3h4rA1 ARG 746 HA -0.11 0.41 1.08 -0.75 4.34 4.97 3h4rA1 ARG 746 HB2 0.01 0.26 -0.14 -0.04 1.90 1.99 3h4rA1 ARG 746 HB3 -0.04 -0.11 -0.09 -0.04 1.80 1.51 3h4rA1 ARG 746 HG2 -0.01 -0.05 -0.04 -0.04 1.67 1.54 3h4rA1 ARG 746 HG3 -0.00 -0.14 0.10 -0.04 1.67 1.58 3h4rA1 ARG 746 HD2 0.06 -0.08 0.02 -0.04 3.22 3.17 3h4rA1 ARG 746 HD3 0.07 0.03 0.06 -0.04 3.22 3.34 3h4rA1 PRO 747 HA 0.25 -0.15 0.35 -0.51 4.44 4.38 3h4rA1 PRO 747 HB2 0.03 0.09 -0.13 -0.04 2.28 2.22 3h4rA1 PRO 747 HB3 0.13 -0.07 0.01 -0.04 2.02 2.05 3h4rA1 PRO 747 HG2 0.03 0.18 -0.03 -0.04 2.03 2.17 3h4rA1 PRO 747 HG3 0.06 0.01 -0.06 -0.04 2.03 2.00 3h4rA1 PRO 747 HD2 -0.10 0.33 0.18 -0.04 3.68 4.04 3h4rA1 PRO 747 HD3 -0.25 -0.00 -0.14 -0.04 3.65 3.23 3h4rA1 ASP 748 H 0.15 0.02 0.22 -0.55 8.40 8.23 3h4rA1 ASP 748 HA 0.12 0.04 0.32 -0.75 4.63 4.35 3h4rA1 ASP 748 HB2 0.05 0.03 0.24 -0.04 2.71 2.99 3h4rA1 ASP 748 HB3 0.03 0.00 0.04 -0.04 2.70 2.72 3h4rA1 LYS 749 H -0.04 0.29 -0.12 -0.55 8.42 8.00 3h4rA1 LYS 749 HA -0.02 0.26 0.73 -0.75 4.32 4.54 3h4rA1 LYS 749 HB2 -0.08 -0.05 -0.36 -0.04 1.87 1.34 3h4rA1 LYS 749 HB3 -0.09 -0.17 -0.09 -0.04 1.79 1.40 3h4rA1 LYS 749 HG2 -0.07 0.04 -0.02 -0.04 1.46 1.37 3h4rA1 LYS 749 HG3 -0.11 0.07 -0.14 -0.04 1.46 1.23 3h4rA1 LYS 749 HD2 -0.12 -0.14 -0.34 -0.04 1.69 1.06 3h4rA1 LYS 749 HD3 -0.06 -0.06 -0.14 -0.04 1.68 1.38 3h4rA1 LYS 749 HE2 -0.12 -0.14 -0.35 -0.04 2.99 2.34 3h4rA1 LYS 749 HE3 -0.08 -0.00 -0.24 -0.04 2.99 2.63 3h4rA1 ILE 750 H -0.02 0.66 0.23 -0.55 8.25 8.57 3h4rA1 ILE 750 HA -0.04 0.21 1.01 -0.75 4.18 4.60 3h4rA1 ILE 750 HB 0.04 0.05 -0.16 -0.04 1.89 1.78 3h4rA1 ILE 750 HG12 0.03 -0.07 -0.21 -0.04 1.49 1.19 3h4rA1 ILE 750 HG13 0.14 0.01 -0.09 -0.04 1.21 1.22 3h4rA1 ILE 750 HG23 -0.04 0.04 0.12 -0.04 0.93 1.01 3h4rA1 ILE 750 HD13 0.31 -0.00 -0.09 -0.04 0.88 1.06 3h4rA1 ILE 751 H -0.00 0.81 0.26 -0.55 8.25 8.77 3h4rA1 ILE 751 HA -0.08 0.25 0.85 -0.75 4.18 4.45 3h4rA1 ILE 751 HB 0.07 -0.15 0.21 -0.04 1.89 1.98 3h4rA1 ILE 751 HG12 -0.25 0.14 -0.18 -0.04 1.49 1.15 3h4rA1 ILE 751 HG13 -0.13 -0.02 -0.14 -0.04 1.21 0.87 3h4rA1 ILE 751 HG23 -0.13 -0.02 -0.03 -0.04 0.93 0.71 3h4rA1 ILE 751 HD13 -0.68 0.00 -0.11 -0.04 0.88 0.04 3h4rA1 PRO 752 HA -0.07 0.07 0.39 -0.51 4.44 4.32 3h4rA1 PRO 752 HB2 -0.11 -0.04 0.16 -0.04 2.28 2.25 3h4rA1 PRO 752 HB3 -0.20 0.05 0.08 -0.04 2.02 1.91 3h4rA1 PRO 752 HG2 -0.16 -0.00 0.15 -0.04 2.03 1.98 3h4rA1 PRO 752 HG3 -0.42 0.06 0.13 -0.04 2.03 1.75 3h4rA1 PRO 752 HD2 -0.07 0.37 0.52 -0.04 3.68 4.46 3h4rA1 PRO 752 HD3 -0.10 0.65 0.78 -0.04 3.65 4.93 3h4rA1 GLU 753 H -0.15 0.20 0.01 -0.55 8.60 8.11 3h4rA1 GLU 753 HA -0.30 0.05 0.40 -0.75 4.29 3.69 3h4rA1 GLU 753 HB2 -0.33 0.01 0.14 -0.04 2.09 1.87 3h4rA1 GLU 753 HB3 -0.43 -0.02 0.11 -0.04 1.99 1.61 3h4rA1 GLU 753 HG2 -0.89 -0.02 -0.01 -0.04 2.34 1.38 3h4rA1 GLU 753 HG3 -3.23 0.03 -0.26 -0.04 2.34 -1.16 3h4rA1 PHE 754 H -0.04 0.13 -0.24 -0.55 8.34 7.64 3h4rA1 PHE 754 HA -0.07 0.23 0.90 -0.75 4.62 4.93 3h4rA1 PHE 754 HB2 0.16 -0.01 -0.02 -0.04 3.15 3.24 3h4rA1 PHE 754 HB3 0.13 -0.00 0.12 -0.04 3.06 3.26 3h4rA1 PHE 754 HD2 0.18 0.04 -0.05 -0.04 7.28 7.41 3h4rA1 PHE 754 HE2 0.10 -0.00 -0.04 -0.04 7.38 7.40 3h4rA1 PHE 754 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.22 3h4rA1 HIS 755 H 0.16 0.40 -0.18 -0.55 8.41 8.25 3h4rA1 HIS 755 HA 0.10 0.03 0.27 -0.75 4.63 4.28 3h4rA1 HIS 755 HB2 0.15 0.10 -0.13 -0.04 3.26 3.34 3h4rA1 HIS 755 HB3 0.02 -0.06 0.08 -0.04 3.20 3.20 3h4rA1 HIS 755 HD2 0.01 0.16 0.12 -0.04 6.97 7.21 3h4rA1 HIS 755 HE1 0.07 -0.05 -0.03 -0.04 7.75 7.70 3h4rA1 TRP 756 H 0.30 0.48 0.05 -0.55 7.97 8.26 3h4rA1 TRP 756 HA -0.06 0.13 1.09 -0.75 4.62 5.03 3h4rA1 TRP 756 HB2 0.07 -0.04 0.03 -0.04 3.23 3.25 3h4rA1 TRP 756 HB3 -0.07 -0.00 -0.10 -0.04 3.23 3.01 3h4rA1 TRP 756 HD1 0.21 0.42 -0.34 -0.04 7.22 7.47 3h4rA1 TRP 756 HE1 0.08 -0.01 -0.03 -0.04 10.20 10.19 3h4rA1 TRP 756 HE3 0.05 0.02 -0.16 -0.04 7.59 7.45 3h4rA1 TRP 756 HZ2 0.02 -0.02 -0.05 -0.04 7.44 7.35 3h4rA1 TRP 756 HZ3 0.16 -0.03 -0.13 -0.04 7.13 7.09 3h4rA1 TRP 756 HH2 0.09 -0.06 -0.08 -0.04 7.19 7.10 3h4rA1 ILE 757 H -0.35 0.87 0.35 -0.55 8.25 8.58 3h4rA1 ILE 757 HA -0.20 0.29 1.14 -0.75 4.18 4.67 3h4rA1 ILE 757 HB -0.46 -0.03 0.04 -0.04 1.89 1.40 3h4rA1 ILE 757 HG12 -0.11 0.13 0.05 -0.04 1.49 1.51 3h4rA1 ILE 757 HG13 -0.41 -0.04 -0.22 -0.04 1.21 0.50 3h4rA1 ILE 757 HG23 -0.86 -0.03 -0.20 -0.04 0.93 -0.20 3h4rA1 ILE 757 HD13 0.08 -0.02 -0.14 -0.04 0.88 0.76 3h4rA1 MET 758 H -0.21 0.64 0.26 -0.55 8.47 8.61 3h4rA1 MET 758 HA -0.31 0.29 0.94 -0.75 4.52 4.69 3h4rA1 MET 758 HB2 -0.04 -0.01 -0.11 -0.04 2.15 1.95 3h4rA1 MET 758 HB3 -0.11 0.05 -0.04 -0.04 2.03 1.89 3h4rA1 MET 758 HG2 -0.07 -0.11 -0.20 -0.04 2.63 2.21 3h4rA1 MET 758 HG3 -0.02 -0.01 -0.08 -0.04 2.56 2.41 3h4rA1 MET 758 HE3 -0.09 -0.00 -0.26 -0.04 2.10 1.71 3h4rA1 ASP 759 H -0.18 0.43 0.24 -0.55 8.40 8.33 3h4rA1 ASP 759 HA -0.02 0.06 0.77 -0.75 4.63 4.69 3h4rA1 ASP 759 HB2 -0.16 0.05 -0.19 -0.04 2.71 2.37 3h4rA1 ASP 759 HB3 -0.25 -0.07 0.03 -0.04 2.70 2.37 3h4rA1 VAL 760 H 0.08 0.17 0.09 -0.55 8.24 8.04 3h4rA1 VAL 760 HA 0.11 0.17 0.69 -0.75 4.13 4.35 3h4rA1 VAL 760 HB 0.18 -0.00 0.11 -0.04 2.12 2.37 3h4rA1 VAL 760 HG13 0.14 -0.00 -0.17 -0.04 0.97 0.89 3h4rA1 VAL 760 HG23 -0.08 0.02 -0.06 -0.04 0.95 0.79 3h4rA1 LYS 761 H 0.16 0.70 0.42 -0.55 8.42 9.15 3h4rA1 LYS 761 HA 0.14 0.10 0.68 -0.75 4.32 4.49 3h4rA1 LYS 761 HB2 0.16 0.04 -0.21 -0.04 1.87 1.82 3h4rA1 LYS 761 HB3 0.07 -0.09 -0.16 -0.04 1.79 1.58 3h4rA1 LYS 761 HG2 -0.03 -0.08 -0.09 -0.04 1.46 1.23 3h4rA1 LYS 761 HG3 0.13 -0.02 0.06 -0.04 1.46 1.59 3h4rA1 LYS 761 HD2 0.10 0.35 -0.03 -0.04 1.69 2.07 3h4rA1 LYS 761 HD3 0.09 -0.04 -0.25 -0.04 1.68 1.44 3h4rA1 LYS 761 HE2 -0.53 -0.06 -0.07 -0.04 2.99 2.28 3h4rA1 LYS 761 HE3 0.12 -0.01 -0.02 -0.04 2.99 3.04 3h4rA1 THR 762 H 0.10 0.23 0.19 -0.55 8.28 8.25 3h4rA1 THR 762 HA -0.01 0.16 1.11 -0.75 4.39 4.90 3h4rA1 THR 762 HB -0.08 0.09 0.05 -0.04 4.32 4.33 3h4rA1 THR 762 HG23 0.10 -0.00 -0.20 -0.04 1.22 1.08 3h4rA1 THR 763 H -0.01 0.67 0.31 -0.55 8.28 8.70 3h4rA1 THR 763 HA 0.08 0.20 0.72 -0.75 4.39 4.63 3h4rA1 THR 763 HB 0.14 0.07 -0.32 -0.04 4.32 4.17 3h4rA1 THR 763 HG23 0.07 0.01 -0.49 -0.04 1.22 0.77 3h4rA1 ALA 764 H 0.09 0.06 0.14 -0.55 8.40 8.15 3h4rA1 ALA 764 HA 0.04 0.16 0.81 -0.75 4.34 4.61 3h4rA1 ALA 764 HB3 0.05 0.04 0.04 -0.04 1.41 1.50 3h4rA1 ASP 765 H 0.10 0.03 0.05 -0.55 8.40 8.04 3h4rA1 ASP 765 HA 0.08 0.33 0.98 -0.75 4.63 5.27 3h4rA1 ASP 765 HB2 0.10 -0.14 0.19 -0.04 2.71 2.81 3h4rA1 ASP 765 HB3 0.07 0.04 0.08 -0.04 2.70 2.85 3h4rA1 ILE 766 H 0.10 0.33 -0.02 -0.55 8.25 8.11 3h4rA1 ILE 766 HA 0.16 0.07 0.29 -0.75 4.18 3.95 3h4rA1 ILE 766 HB 0.12 0.03 -0.02 -0.04 1.89 1.98 3h4rA1 ILE 766 HG12 0.07 -0.02 -0.18 -0.04 1.49 1.32 3h4rA1 ILE 766 HG13 0.07 0.11 -0.28 -0.04 1.21 1.07 3h4rA1 ILE 766 HG23 0.27 0.03 -0.20 -0.04 0.93 0.99 3h4rA1 ILE 766 HD13 0.06 -0.01 -0.36 -0.04 0.88 0.53 3h4rA1 GLN 767 H 0.12 0.08 -0.21 -0.55 8.47 7.90 3h4rA1 GLN 767 HA 0.15 0.14 0.36 -0.75 4.36 4.26 3h4rA1 GLN 767 HB2 0.08 -0.06 0.05 -0.04 2.15 2.18 3h4rA1 GLN 767 HB3 0.07 0.08 -0.13 -0.04 2.02 1.99 3h4rA1 GLN 767 HG2 0.06 0.05 -0.01 -0.04 2.40 2.45 3h4rA1 GLN 767 HG3 0.08 0.05 -0.01 -0.04 2.39 2.47 3h4rA1 GLN 767 HE21 0.07 0.04 -0.05 -0.04 6.97 6.98 3h4rA1 GLN 767 HE22 0.06 0.03 -0.01 -0.04 7.69 7.73 3h4rA1 ARG 768 H 0.10 -0.02 -0.31 -0.55 8.46 7.67 3h4rA1 ARG 768 HA 0.04 0.13 0.35 -0.75 4.34 4.10 3h4rA1 ARG 768 HB2 0.06 0.02 0.07 -0.04 1.90 2.00 3h4rA1 ARG 768 HB3 0.10 0.01 0.13 -0.04 1.80 2.00 3h4rA1 ARG 768 HG2 0.05 -0.04 -0.22 -0.04 1.67 1.42 3h4rA1 ARG 768 HG3 0.00 0.04 -0.00 -0.04 1.67 1.67 3h4rA1 ARG 768 HD2 0.03 0.05 -0.01 -0.04 3.22 3.24 3h4rA1 ARG 768 HD3 0.06 -0.07 -0.00 -0.04 3.22 3.17 3h4rA1 PHE 769 H 0.23 0.54 -0.21 -0.55 8.34 8.36 3h4rA1 PHE 769 HA 0.05 -0.05 0.35 -0.75 4.62 4.21 3h4rA1 PHE 769 HB2 0.03 0.01 0.06 -0.04 3.15 3.21 3h4rA1 PHE 769 HB3 -0.12 0.24 0.11 -0.04 3.06 3.24 3h4rA1 PHE 769 HD2 -0.58 0.03 -0.15 -0.04 7.28 6.54 3h4rA1 PHE 769 HE2 -0.27 0.03 -0.14 -0.04 7.38 6.96 3h4rA1 PHE 769 HZ -0.50 0.04 -0.14 -0.04 7.32 6.67 3h4rA1 LYS 770 H 0.14 0.40 -0.24 -0.55 8.42 8.17 3h4rA1 LYS 770 HA -0.13 -0.04 0.23 -0.75 4.32 3.63 3h4rA1 LYS 770 HB2 0.19 0.01 0.11 -0.04 1.87 2.14 3h4rA1 LYS 770 HB3 0.09 0.22 0.01 -0.04 1.79 2.07 3h4rA1 LYS 770 HG2 0.08 0.00 0.06 -0.04 1.46 1.57 3h4rA1 LYS 770 HG3 0.17 -0.05 0.09 -0.04 1.46 1.63 3h4rA1 LYS 770 HD2 0.10 0.03 -0.00 -0.04 1.69 1.78 3h4rA1 LYS 770 HD3 0.11 -0.02 0.01 -0.04 1.68 1.75 3h4rA1 LYS 770 HE2 0.26 0.01 0.00 -0.04 2.99 3.22 3h4rA1 LYS 770 HE3 0.14 -0.01 -0.01 -0.04 2.99 3.08 3h4rA1 THR 771 H -0.05 0.21 -0.75 -0.55 8.28 7.14 3h4rA1 THR 771 HA -0.07 0.10 0.84 -0.75 4.39 4.51 3h4rA1 THR 771 HB -0.05 0.02 -0.06 -0.04 4.32 4.19 3h4rA1 THR 771 HG23 -0.05 0.01 -0.04 -0.04 1.22 1.10 3h4rA1 ALA 772 H -0.14 0.39 0.33 -0.55 8.40 8.43 3h4rA1 ALA 772 HA -0.30 0.10 0.53 -0.75 4.34 3.92 3h4rA1 ALA 772 HB3 -0.14 -0.02 -0.01 -0.04 1.41 1.20 3h4rA1 TYR 773 H -0.41 0.49 0.07 -0.55 8.29 7.90 3h4rA1 TYR 773 HA -0.30 0.04 0.26 -0.75 4.56 3.81 3h4rA1 TYR 773 HB2 -0.32 -0.04 -0.07 -0.04 3.06 2.58 3h4rA1 TYR 773 HB3 -1.18 0.09 -0.03 -0.04 2.98 1.81 3h4rA1 TYR 773 HD2 -0.26 -0.03 -0.36 -0.04 7.15 6.46 3h4rA1 TYR 773 HE2 -0.17 0.08 -0.10 -0.04 6.85 6.62 3h4rA1 TYR 774 H -1.57 0.23 -0.57 -0.55 8.29 5.84 3h4rA1 TYR 774 HA -0.67 -0.15 0.34 -0.75 4.56 3.33 3h4rA1 TYR 774 HB2 -1.27 -0.02 0.05 -0.04 3.06 1.78 3h4rA1 TYR 774 HB3 -0.63 0.20 0.06 -0.04 2.98 2.56 3h4rA1 TYR 774 HD2 -0.47 -0.01 -0.11 -0.04 7.15 6.52 3h4rA1 TYR 774 HE2 -0.15 0.01 -0.02 -0.04 6.85 6.65 3h4rA1 ASP 775 H -0.42 0.73 -0.06 -0.55 8.40 8.10 3h4rA1 ASP 775 HA -0.21 0.15 0.68 -0.75 4.63 4.50 3h4rA1 ASP 775 HB2 -0.51 0.01 0.04 -0.04 2.71 2.22 3h4rA1 ASP 775 HB3 -0.23 0.01 0.15 -0.04 2.70 2.60 3h4rA1 TYR 776 H -0.42 0.60 -0.18 -0.55 8.29 7.74 3h4rA1 TYR 776 HA -0.25 0.18 0.71 -0.75 4.56 4.45 3h4rA1 TYR 776 HB2 -1.16 0.02 0.07 -0.04 3.06 1.94 3h4rA1 TYR 776 HB3 -1.06 -0.02 0.03 -0.04 2.98 1.89 3h4rA1 TYR 776 HD2 -0.31 0.01 -0.09 -0.04 7.15 6.72 3h4rA1 TYR 776 HE2 -0.03 -0.03 -0.10 -0.04 6.85 6.65 3h4rA1 ARG 777 H -0.18 0.23 -0.30 -0.55 8.46 7.66 3h4rA1 ARG 777 HA 0.03 0.06 0.32 -0.75 4.34 3.99 3h4rA1 ARG 777 HB2 -0.03 0.25 0.13 -0.04 1.90 2.21 3h4rA1 ARG 777 HB3 -0.13 -0.15 0.16 -0.04 1.80 1.64 3h4rA1 ARG 777 HG2 -0.13 0.04 -0.04 -0.04 1.67 1.50 3h4rA1 ARG 777 HG3 -0.09 0.06 -0.47 -0.04 1.67 1.14 3h4rA1 ARG 777 HD2 -0.05 0.09 -0.08 -0.04 3.22 3.13 3h4rA1 ARG 777 HD3 -0.05 -0.03 -0.10 -0.04 3.22 2.99 3h4rA1 TYR 778 H 0.14 0.38 -0.20 -0.55 8.29 8.05 3h4rA1 TYR 778 HA 0.10 0.18 0.38 -0.75 4.56 4.46 3h4rA1 TYR 778 HB2 0.00 -0.07 -0.10 -0.04 3.06 2.85 3h4rA1 TYR 778 HB3 -0.43 0.02 -0.07 -0.04 2.98 2.46 3h4rA1 TYR 778 HD2 -0.03 -0.03 -0.15 -0.04 7.15 6.91 3h4rA1 TYR 778 HE2 0.18 0.01 -0.08 -0.04 6.85 6.92 3h4rA1 HIS 779 H 0.69 0.11 -0.41 -0.55 8.41 8.26 3h4rA1 HIS 779 HA 0.09 0.13 0.54 -0.75 4.63 4.64 3h4rA1 HIS 779 HB2 0.11 0.11 -0.11 -0.04 3.26 3.34 3h4rA1 HIS 779 HB3 0.25 -0.01 -0.06 -0.04 3.20 3.34 3h4rA1 HIS 779 HD2 0.08 0.04 -0.11 -0.04 6.97 6.94 3h4rA1 HIS 779 HE1 -0.67 0.23 0.10 -0.04 7.75 7.36 3h4rA1 VAL 780 H -0.36 0.18 -0.20 -0.55 8.24 7.31 3h4rA1 VAL 780 HA -0.07 0.07 0.49 -0.75 4.13 3.86 3h4rA1 VAL 780 HB -0.16 0.23 0.07 -0.04 2.12 2.22 3h4rA1 VAL 780 HG13 -0.06 0.02 0.00 -0.04 0.97 0.90 3h4rA1 VAL 780 HG23 -0.53 -0.00 0.07 -0.04 0.95 0.44 3h4rA1 GLN 781 H 0.02 0.17 -0.60 -0.55 8.47 7.50 3h4rA1 GLN 781 HA -0.09 0.08 0.45 -0.75 4.36 4.05 3h4rA1 GLN 781 HB2 0.06 0.08 -0.01 -0.04 2.15 2.25 3h4rA1 GLN 781 HB3 0.08 0.08 0.00 -0.04 2.02 2.14 3h4rA1 GLN 781 HG2 -0.59 0.02 -0.13 -0.04 2.40 1.66 3h4rA1 GLN 781 HG3 -0.69 -0.04 0.03 -0.04 2.39 1.64 3h4rA1 GLN 781 HE21 0.33 0.01 -0.08 -0.04 6.97 7.19 3h4rA1 GLN 781 HE22 0.23 0.06 -0.10 -0.04 7.69 7.84 3h4rA1 ASP 782 H -0.13 0.18 -0.61 -0.55 8.40 7.29 3h4rA1 ASP 782 HA -1.36 0.11 0.49 -0.75 4.63 3.12 3h4rA1 ASP 782 HB2 -0.15 0.04 0.10 -0.04 2.71 2.65 3h4rA1 ASP 782 HB3 -0.05 0.08 0.22 -0.04 2.70 2.92 3h4rA1 ALA 783 H 0.01 0.49 0.05 -0.55 8.40 8.41 3h4rA1 ALA 783 HA 0.12 0.03 0.30 -0.75 4.34 4.05 3h4rA1 ALA 783 HB3 0.25 0.06 -0.03 -0.04 1.41 1.65 3h4rA1 PHE 784 H 0.15 0.44 -0.46 -0.55 8.34 7.91 3h4rA1 PHE 784 HA -0.38 0.05 0.33 -0.75 4.62 3.87 3h4rA1 PHE 784 HB2 -0.14 0.18 0.11 -0.04 3.15 3.25 3h4rA1 PHE 784 HB3 0.14 -0.02 -0.03 -0.04 3.06 3.11 3h4rA1 PHE 784 HD2 -0.61 -0.04 -0.08 -0.04 7.28 6.50 3h4rA1 PHE 784 HE2 -0.11 0.07 -0.05 -0.04 7.38 7.25 3h4rA1 PHE 784 HZ -0.26 0.09 0.01 -0.04 7.32 7.13 3h4rA1 TYR 785 H 0.20 0.33 -0.39 -0.55 8.29 7.88 3h4rA1 TYR 785 HA -0.11 0.12 0.58 -0.75 4.56 4.39 3h4rA1 TYR 785 HB2 0.31 0.06 0.11 -0.04 3.06 3.50 3h4rA1 TYR 785 HB3 0.20 0.01 -0.06 -0.04 2.98 3.09 3h4rA1 TYR 785 HD2 0.28 -0.08 -0.23 -0.04 7.15 7.08 3h4rA1 TYR 785 HE2 0.24 -0.06 -0.07 -0.04 6.85 6.92 3h4rA1 SER 786 H 0.13 0.70 -0.01 -0.55 8.46 8.73 3h4rA1 SER 786 HA 0.05 0.05 0.34 -0.75 4.49 4.17 3h4rA1 SER 786 HB2 0.07 0.02 0.01 -0.04 3.95 4.01 3h4rA1 SER 786 HB3 0.04 -0.02 -0.01 -0.04 3.93 3.91 3h4rA1 ASP 787 H 0.00 0.59 -0.28 -0.55 8.40 8.17 3h4rA1 ASP 787 HA 0.00 -0.01 0.37 -0.75 4.63 4.23 3h4rA1 ASP 787 HB2 0.07 0.14 0.09 -0.04 2.71 2.97 3h4rA1 ASP 787 HB3 0.18 -0.02 -0.09 -0.04 2.70 2.72 3h4rA1 GLY 788 H -0.60 0.33 -0.35 -0.55 8.43 7.27 3h4rA1 GLY 788 HA2 -2.68 0.05 0.26 -0.51 4.01 1.14 3h4rA1 GLY 788 HA3 -2.75 0.03 0.13 -0.51 4.01 0.91 3h4rA1 TYR 789 H -0.26 0.59 -0.37 -0.55 8.29 7.70 3h4rA1 TYR 789 HA -0.25 0.04 0.24 -0.75 4.56 3.83 3h4rA1 TYR 789 HB2 -0.10 0.01 -0.03 -0.04 3.06 2.90 3h4rA1 TYR 789 HB3 -0.10 0.01 0.13 -0.04 2.98 2.99 3h4rA1 TYR 789 HD2 -0.02 0.07 -0.20 -0.04 7.15 6.95 3h4rA1 TYR 789 HE2 -0.22 0.02 -0.14 -0.04 6.85 6.46 3h4rA1 GLU 790 H 0.10 0.58 -0.08 -0.55 8.60 8.66 3h4rA1 GLU 790 HA 0.10 0.06 0.09 -0.75 4.29 3.78 3h4rA1 GLU 790 HB2 0.08 -0.04 -0.43 -0.04 2.09 1.65 3h4rA1 GLU 790 HB3 -0.00 0.08 0.02 -0.04 1.99 2.05 3h4rA1 GLU 790 HG2 0.00 0.02 -0.65 -0.04 2.34 1.67 3h4rA1 GLU 790 HG3 0.04 -0.06 -0.30 -0.04 2.34 1.98 3h4rA1 ALA 791 H -0.18 0.55 -0.30 -0.55 8.40 7.92 3h4rA1 ALA 791 HA -0.07 -0.04 0.35 -0.75 4.34 3.82 3h4rA1 ALA 791 HB3 -0.17 -0.01 0.14 -0.04 1.41 1.32 3h4rA1 GLN 792 H -0.18 0.53 0.04 -0.55 8.47 8.31 3h4rA1 GLN 792 HA -0.21 -0.08 0.38 -0.75 4.36 3.70 3h4rA1 GLN 792 HB2 -0.33 0.34 0.06 -0.04 2.15 2.19 3h4rA1 GLN 792 HB3 -0.52 0.10 -0.10 -0.04 2.02 1.46 3h4rA1 GLN 792 HG2 -0.25 -0.08 0.21 -0.04 2.40 2.24 3h4rA1 GLN 792 HG3 -0.27 -0.04 0.10 -0.04 2.39 2.14 3h4rA1 GLN 792 HE21 -0.66 -0.05 0.05 -0.04 6.97 6.27 3h4rA1 GLN 792 HE22 -0.31 -0.04 0.09 -0.04 7.69 7.39 3h4rA1 PHE 793 H -0.21 0.38 0.33 -0.55 8.34 8.28 3h4rA1 PHE 793 HA -0.24 0.17 0.99 -0.75 4.62 4.79 3h4rA1 PHE 793 HB2 -1.05 0.14 -0.04 -0.04 3.15 2.16 3h4rA1 PHE 793 HB3 -0.59 -0.08 0.07 -0.04 3.06 2.43 3h4rA1 PHE 793 HD2 -0.78 -0.01 0.04 -0.04 7.28 6.49 3h4rA1 PHE 793 HE2 -0.19 -0.03 -0.01 -0.04 7.38 7.12 3h4rA1 PHE 793 HZ -0.15 -0.05 -0.00 -0.04 7.32 7.08 3h4rA1 GLY 794 H -0.05 0.47 0.28 -0.55 8.43 8.59 3h4rA1 GLY 794 HA2 0.02 -0.03 0.39 -0.51 4.01 3.87 3h4rA1 GLY 794 HA3 0.03 0.23 1.01 -0.51 4.01 4.77 3h4rA1 VAL 795 H 0.02 0.29 -0.12 -0.55 8.24 7.88 3h4rA1 VAL 795 HA 0.07 0.11 0.74 -0.75 4.13 4.29 3h4rA1 VAL 795 HB 0.11 0.04 -0.19 -0.04 2.12 2.03 3h4rA1 VAL 795 HG13 0.22 0.02 -0.16 -0.04 0.97 1.01 3h4rA1 VAL 795 HG23 0.10 0.04 0.06 -0.04 0.95 1.10 3h4rA1 GLN 796 H 0.07 0.08 0.13 -0.55 8.47 8.21 3h4rA1 GLN 796 HA 0.06 0.09 0.46 -0.75 4.36 4.21 3h4rA1 GLN 796 HB2 0.05 -0.06 0.15 -0.04 2.15 2.25 3h4rA1 GLN 796 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 3h4rA1 GLN 796 HG2 0.04 -0.07 -0.02 -0.04 2.40 2.31 3h4rA1 GLN 796 HG3 0.02 0.11 -0.01 -0.04 2.39 2.47 3h4rA1 GLN 796 HE21 0.09 -0.00 -0.20 -0.04 6.97 6.82 3h4rA1 GLN 796 HE22 0.07 -0.05 -0.10 -0.04 7.69 7.57 3h4rA1 PRO 797 HA -0.11 0.26 0.58 -0.51 4.44 4.66 3h4rA1 PRO 797 HB2 -0.53 -0.01 -0.06 -0.04 2.28 1.64 3h4rA1 PRO 797 HB3 -1.33 0.04 -0.04 -0.04 2.02 0.65 3h4rA1 PRO 797 HG2 -0.20 -0.08 -0.26 -0.04 2.03 1.45 3h4rA1 PRO 797 HG3 -0.53 0.03 -0.08 -0.04 2.03 1.41 3h4rA1 PRO 797 HD2 -0.04 -0.06 0.21 -0.04 3.68 3.75 3h4rA1 PRO 797 HD3 -0.03 0.18 0.27 -0.04 3.65 4.02 3h4rA1 THR 798 H -0.34 0.56 0.37 -0.55 8.28 8.33 3h4rA1 THR 798 HA -0.31 0.08 0.78 -0.75 4.39 4.18 3h4rA1 THR 798 HB -1.73 -0.04 0.24 -0.04 4.32 2.75 3h4rA1 THR 798 HG23 -1.25 -0.02 -0.13 -0.04 1.22 -0.22 3h4rA1 PHE 799 H -0.10 0.15 0.11 -0.55 8.34 7.94 3h4rA1 PHE 799 HA -0.28 0.34 0.96 -0.75 4.62 4.88 3h4rA1 PHE 799 HB2 -0.16 0.02 0.02 -0.04 3.15 2.99 3h4rA1 PHE 799 HB3 -0.14 -0.14 0.11 -0.04 3.06 2.84 3h4rA1 PHE 799 HD2 -0.37 -0.05 -0.24 -0.04 7.28 6.58 3h4rA1 PHE 799 HE2 -0.79 -0.03 -0.15 -0.04 7.38 6.37 3h4rA1 PHE 799 HZ -0.44 -0.04 -0.15 -0.04 7.32 6.66 3h4rA1 VAL 800 H -0.59 0.78 0.33 -0.55 8.24 8.20 3h4rA1 VAL 800 HA 0.03 0.20 1.04 -0.75 4.13 4.65 3h4rA1 VAL 800 HB -0.14 0.07 0.01 -0.04 2.12 2.01 3h4rA1 VAL 800 HG13 0.14 -0.02 -0.30 -0.04 0.97 0.74 3h4rA1 VAL 800 HG23 -0.38 -0.02 -0.31 -0.04 0.95 0.19 3h4rA1 PHE 801 H 0.39 0.79 0.33 -0.55 8.34 9.29 3h4rA1 PHE 801 HA 0.12 0.19 0.79 -0.75 4.62 4.96 3h4rA1 PHE 801 HB2 0.29 -0.07 0.11 -0.04 3.15 3.44 3h4rA1 PHE 801 HB3 0.15 -0.00 -0.08 -0.04 3.06 3.08 3h4rA1 PHE 801 HD2 0.09 0.06 -0.14 -0.04 7.28 7.25 3h4rA1 PHE 801 HE2 -0.23 -0.02 -0.13 -0.04 7.38 6.95 3h4rA1 PHE 801 HZ -0.25 0.15 -0.08 -0.04 7.32 7.10 3h4rA1 LEU 802 H 0.14 0.63 0.23 -0.55 8.37 8.82 3h4rA1 LEU 802 HA 0.10 0.12 0.88 -0.75 4.35 4.69 3h4rA1 LEU 802 HB2 0.05 0.03 -0.06 -0.04 1.64 1.62 3h4rA1 LEU 802 HB3 0.07 -0.04 0.09 -0.04 1.64 1.71 3h4rA1 LEU 802 HG 0.11 -0.03 -0.32 -0.04 1.64 1.37 3h4rA1 LEU 802 HD13 0.04 0.00 -0.11 -0.04 0.93 0.82 3h4rA1 LEU 802 HD23 0.00 0.01 -0.11 -0.04 0.89 0.76 3h4rA1 VAL 803 H 0.08 0.80 0.30 -0.55 8.24 8.87 3h4rA1 VAL 803 HA 0.00 0.45 1.04 -0.75 4.13 4.87 3h4rA1 VAL 803 HB 0.01 -0.02 0.04 -0.04 2.12 2.11 3h4rA1 VAL 803 HG13 -0.25 -0.03 -0.24 -0.04 0.97 0.41 3h4rA1 VAL 803 HG23 -0.67 -0.00 -0.20 -0.04 0.95 0.03 3h4rA1 ALA 804 H -0.03 0.39 0.39 -0.55 8.40 8.61 3h4rA1 ALA 804 HA -0.05 0.23 0.90 -0.75 4.34 4.67 3h4rA1 ALA 804 HB3 -0.28 0.02 -0.06 -0.04 1.41 1.04 3h4rA1 SER 805 H -0.05 0.54 0.12 -0.55 8.46 8.52 3h4rA1 SER 805 HA -0.04 0.23 0.97 -0.75 4.49 4.89 3h4rA1 SER 805 HB2 0.05 0.08 -0.10 -0.04 3.95 3.93 3h4rA1 SER 805 HB3 0.04 -0.10 -0.14 -0.04 3.93 3.69 3h4rA1 THR 806 H -0.04 0.63 0.24 -0.55 8.28 8.56 3h4rA1 THR 806 HA -0.28 0.14 0.76 -0.75 4.39 4.25 3h4rA1 THR 806 HB -0.07 -0.01 0.20 -0.04 4.32 4.40 3h4rA1 THR 806 HG23 -0.16 -0.01 -0.11 -0.04 1.22 0.90 3h4rA1 THR 807 H 0.14 0.20 -0.63 -0.55 8.28 7.44 3h4rA1 THR 807 HA 0.14 0.08 0.55 -0.75 4.39 4.41 3h4rA1 THR 807 HB 0.07 0.05 0.15 -0.04 4.32 4.55 3h4rA1 THR 807 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.14 3h4rA1 ILE 808 H 0.47 0.07 0.03 -0.55 8.25 8.27 3h4rA1 ILE 808 HA -0.08 0.17 0.43 -0.75 4.18 3.94 3h4rA1 ILE 808 HB -0.70 -0.02 0.00 -0.04 1.89 1.13 3h4rA1 ILE 808 HG12 -0.16 -0.19 -0.35 -0.04 1.49 0.75 3h4rA1 ILE 808 HG13 -0.39 0.35 -0.18 -0.04 1.21 0.94 3h4rA1 ILE 808 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.79 3h4rA1 ILE 808 HD13 -0.25 -0.01 -0.21 -0.04 0.88 0.36 3h4rA1 GLU 809 H -0.07 0.75 0.35 -0.55 8.60 9.08 3h4rA1 GLU 809 HA -0.01 0.10 0.85 -0.75 4.29 4.48 3h4rA1 GLU 809 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 3h4rA1 GLU 809 HB3 0.03 0.14 0.00 -0.04 1.99 2.12 3h4rA1 GLU 809 HG2 0.03 -0.04 0.04 -0.04 2.34 2.33 3h4rA1 GLU 809 HG3 0.00 0.01 0.15 -0.04 2.34 2.47 3h4rA1 CYS 810 H -0.02 0.18 0.13 -0.55 8.50 8.24 3h4rA1 CYS 810 HA -0.02 0.04 0.35 -0.75 4.58 4.20 3h4rA1 CYS 810 HB2 -0.01 -0.03 -0.01 -0.04 2.97 2.89 3h4rA1 CYS 810 HB3 -0.01 0.12 -0.07 -0.04 2.97 2.96 3h4rA1 GLY 811 H -0.07 0.03 -0.33 -0.55 8.43 7.51 3h4rA1 GLY 811 HA2 -0.08 -0.02 0.28 -0.51 4.01 3.67 3h4rA1 GLY 811 HA3 -0.05 0.17 0.56 -0.51 4.01 4.17 3h4rA1 ARG 812 H -0.09 0.50 -0.21 -0.55 8.46 8.10 3h4rA1 ARG 812 HA -0.18 0.22 0.85 -0.75 4.34 4.48 3h4rA1 ARG 812 HB2 -0.03 0.01 -0.06 -0.04 1.90 1.78 3h4rA1 ARG 812 HB3 -0.02 -0.04 0.08 -0.04 1.80 1.78 3h4rA1 ARG 812 HG2 -0.05 0.14 -0.42 -0.04 1.67 1.30 3h4rA1 ARG 812 HG3 -0.03 0.08 -0.18 -0.04 1.67 1.49 3h4rA1 ARG 812 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.11 3h4rA1 ARG 812 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 3h4rA1 TYR 813 H 0.04 0.26 0.05 -0.55 8.29 8.09 3h4rA1 TYR 813 HA -0.01 0.11 0.83 -0.75 4.56 4.73 3h4rA1 TYR 813 HB2 -0.02 0.02 0.15 -0.04 3.06 3.17 3h4rA1 TYR 813 HB3 -0.06 0.12 0.10 -0.04 2.98 3.10 3h4rA1 TYR 813 HD2 -0.01 0.02 -0.11 -0.04 7.15 7.01 3h4rA1 TYR 813 HE2 0.00 -0.19 0.01 -0.04 6.85 6.63 3h4rA1 PRO 814 HA 0.03 0.08 0.46 -0.51 4.44 4.51 3h4rA1 PRO 814 HB2 0.04 0.04 -0.05 -0.04 2.28 2.26 3h4rA1 PRO 814 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 3h4rA1 PRO 814 HG2 0.06 -0.09 0.01 -0.04 2.03 1.97 3h4rA1 PRO 814 HG3 0.05 0.04 0.02 -0.04 2.03 2.10 3h4rA1 PRO 814 HD2 0.12 0.08 0.14 -0.04 3.68 3.98 3h4rA1 PRO 814 HD3 0.04 0.20 -0.00 -0.04 3.65 3.85 3h4rA1 VAL 815 H 0.01 0.23 0.24 -0.55 8.24 8.18 3h4rA1 VAL 815 HA 0.00 0.22 0.99 -0.75 4.13 4.58 3h4rA1 VAL 815 HB 0.01 -0.01 0.00 -0.04 2.12 2.07 3h4rA1 VAL 815 HG13 0.02 0.02 -0.07 -0.04 0.97 0.90 3h4rA1 VAL 815 HG23 0.02 0.01 -0.21 -0.04 0.95 0.73 3h4rA1 GLU 816 H -0.01 0.75 0.28 -0.55 8.60 9.07 3h4rA1 GLU 816 HA -0.15 0.10 0.75 -0.75 4.29 4.23 3h4rA1 GLU 816 HB2 -0.05 -0.04 -0.38 -0.04 2.09 1.58 3h4rA1 GLU 816 HB3 -0.09 -0.07 -0.04 -0.04 1.99 1.75 3h4rA1 GLU 816 HG2 -0.39 -0.05 -0.11 -0.04 2.34 1.74 3h4rA1 GLU 816 HG3 -1.21 0.07 -0.20 -0.04 2.34 0.96 3h4rA1 ILE 817 H -0.17 0.17 0.13 -0.55 8.25 7.83 3h4rA1 ILE 817 HA 0.04 0.30 0.96 -0.75 4.18 4.72 3h4rA1 ILE 817 HB 0.00 -0.07 0.14 -0.04 1.89 1.92 3h4rA1 ILE 817 HG12 0.13 0.04 -0.16 -0.04 1.49 1.46 3h4rA1 ILE 817 HG13 0.07 0.06 -0.07 -0.04 1.21 1.23 3h4rA1 ILE 817 HG23 0.13 0.01 -0.24 -0.04 0.93 0.78 3h4rA1 ILE 817 HD13 0.02 -0.04 -0.12 -0.04 0.88 0.69 3h4rA1 PHE 818 H 0.31 0.79 0.35 -0.55 8.34 9.23 3h4rA1 PHE 818 HA 0.11 0.18 0.96 -0.75 4.62 5.12 3h4rA1 PHE 818 HB2 0.26 -0.03 0.02 -0.04 3.15 3.36 3h4rA1 PHE 818 HB3 0.17 -0.01 -0.07 -0.04 3.06 3.12 3h4rA1 PHE 818 HD2 -0.01 0.05 -0.07 -0.04 7.28 7.21 3h4rA1 PHE 818 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.23 3h4rA1 PHE 818 HZ 0.11 0.03 -0.08 -0.04 7.32 7.35 3h4rA1 MET 819 H 0.25 0.26 0.20 -0.55 8.47 8.63 3h4rA1 MET 819 HA 0.23 0.23 0.96 -0.75 4.52 5.19 3h4rA1 MET 819 HB2 0.05 0.07 -0.08 -0.04 2.15 2.15 3h4rA1 MET 819 HB3 0.08 -0.05 0.03 -0.04 2.03 2.04 3h4rA1 MET 819 HG2 0.05 0.03 -0.27 -0.04 2.63 2.40 3h4rA1 MET 819 HG3 0.03 0.11 0.16 -0.04 2.56 2.82 3h4rA1 MET 819 HE3 0.03 -0.02 -0.06 -0.04 2.10 2.01 3h4rA1 MET 820 H 0.16 0.24 0.13 -0.55 8.47 8.46 3h4rA1 MET 820 HA 0.01 0.06 0.61 -0.75 4.52 4.45 3h4rA1 MET 820 HB2 0.13 0.06 0.10 -0.04 2.15 2.40 3h4rA1 MET 820 HB3 0.08 -0.02 -0.04 -0.04 2.03 2.01 3h4rA1 MET 820 HG2 0.13 -0.02 -0.07 -0.04 2.63 2.63 3h4rA1 MET 820 HG3 0.04 -0.05 -0.05 -0.04 2.56 2.45 3h4rA1 MET 820 HE3 -0.03 -0.01 -0.41 -0.04 2.10 1.61 3h4rA1 GLY 821 H 0.03 0.12 0.21 -0.55 8.43 8.25 3h4rA1 GLY 821 HA2 0.05 0.17 0.58 -0.51 4.01 4.29 3h4rA1 GLY 821 HA3 0.05 0.05 0.39 -0.51 4.01 3.99 3h4rA1 GLU 822 H 0.04 0.26 0.20 -0.55 8.60 8.56 3h4rA1 GLU 822 HA 0.05 0.09 0.35 -0.75 4.29 4.04 3h4rA1 GLU 822 HB2 0.04 0.02 0.19 -0.04 2.09 2.29 3h4rA1 GLU 822 HB3 0.04 0.03 0.00 -0.04 1.99 2.02 3h4rA1 GLU 822 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 3h4rA1 GLU 822 HG3 0.04 0.04 0.08 -0.04 2.34 2.46 3h4rA1 GLU 823 H 0.05 0.08 -0.26 -0.55 8.60 7.92 3h4rA1 GLU 823 HA 0.05 0.11 0.43 -0.75 4.29 4.13 3h4rA1 GLU 823 HB2 0.04 0.01 0.10 -0.04 2.09 2.20 3h4rA1 GLU 823 HB3 0.05 -0.02 0.06 -0.04 1.99 2.03 3h4rA1 GLU 823 HG2 0.05 -0.00 -0.03 -0.04 2.34 2.31 3h4rA1 GLU 823 HG3 0.04 0.03 0.05 -0.04 2.34 2.42 3h4rA1 ALA 824 H 0.08 0.29 -0.04 -0.55 8.40 8.18 3h4rA1 ALA 824 HA 0.16 0.08 0.55 -0.75 4.34 4.37 3h4rA1 ALA 824 HB3 0.14 -0.01 0.08 -0.04 1.41 1.58 3h4rA1 LYS 825 H 0.10 0.59 -0.20 -0.55 8.42 8.35 3h4rA1 LYS 825 HA 0.12 -0.02 0.31 -0.75 4.32 3.98 3h4rA1 LYS 825 HB2 0.07 0.03 -0.22 -0.04 1.87 1.72 3h4rA1 LYS 825 HB3 0.08 0.09 -0.05 -0.04 1.79 1.87 3h4rA1 LYS 825 HG2 0.08 0.02 -0.10 -0.04 1.46 1.42 3h4rA1 LYS 825 HG3 0.06 -0.10 -0.01 -0.04 1.46 1.38 3h4rA1 LYS 825 HD2 0.05 0.06 -0.02 -0.04 1.69 1.74 3h4rA1 LYS 825 HD3 0.05 0.02 -0.04 -0.04 1.68 1.67 3h4rA1 LYS 825 HE2 0.05 -0.08 -0.05 -0.04 2.99 2.87 3h4rA1 LYS 825 HE3 0.02 0.08 0.02 -0.04 2.99 3.08 3h4rA1 LEU 826 H 0.09 0.44 -0.41 -0.55 8.37 7.94 3h4rA1 LEU 826 HA 0.09 0.04 0.42 -0.75 4.35 4.14 3h4rA1 LEU 826 HB2 0.07 0.05 0.10 -0.04 1.64 1.82 3h4rA1 LEU 826 HB3 0.07 0.17 0.15 -0.04 1.64 1.99 3h4rA1 LEU 826 HG 0.05 0.01 -0.00 -0.04 1.64 1.65 3h4rA1 LEU 826 HD13 0.05 -0.01 -0.23 -0.04 0.93 0.70 3h4rA1 LEU 826 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.88 3h4rA1 ALA 827 H 0.12 0.43 0.00 -0.55 8.40 8.40 3h4rA1 ALA 827 HA 0.10 0.04 0.40 -0.75 4.34 4.12 3h4rA1 ALA 827 HB3 0.21 0.03 0.13 -0.04 1.41 1.74 3h4rA1 GLY 828 H 0.18 0.59 -0.41 -0.55 8.43 8.24 3h4rA1 GLY 828 HA2 -0.18 -0.02 0.35 -0.51 4.01 3.65 3h4rA1 GLY 828 HA3 0.01 0.09 -0.00 -0.51 4.01 3.60 3h4rA1 GLN 829 H 0.12 0.44 -0.08 -0.55 8.47 8.41 3h4rA1 GLN 829 HA 0.27 -0.01 0.47 -0.75 4.36 4.33 3h4rA1 GLN 829 HB2 0.21 -0.02 0.13 -0.04 2.15 2.43 3h4rA1 GLN 829 HB3 0.12 0.14 0.24 -0.04 2.02 2.48 3h4rA1 GLN 829 HG2 0.12 0.01 -0.29 -0.04 2.40 2.20 3h4rA1 GLN 829 HG3 0.26 -0.04 0.01 -0.04 2.39 2.58 3h4rA1 GLN 829 HE21 0.13 0.01 -0.02 -0.04 6.97 7.05 3h4rA1 GLN 829 HE22 0.29 -0.01 -0.02 -0.04 7.69 7.91 3h4rA1 GLN 830 H 0.05 0.49 -0.21 -0.55 8.47 8.26 3h4rA1 GLN 830 HA 0.01 0.06 0.54 -0.75 4.36 4.22 3h4rA1 GLN 830 HB2 0.03 0.10 0.11 -0.04 2.15 2.35 3h4rA1 GLN 830 HB3 0.01 -0.02 0.04 -0.04 2.02 2.01 3h4rA1 GLN 830 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.33 3h4rA1 GLN 830 HG3 0.03 0.06 -0.03 -0.04 2.39 2.42 3h4rA1 GLN 830 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.90 3h4rA1 GLN 830 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.62 3h4rA1 GLU 831 H 0.00 0.33 -0.26 -0.55 8.60 8.12 3h4rA1 GLU 831 HA -0.01 0.08 0.51 -0.75 4.29 4.12 3h4rA1 GLU 831 HB2 -0.03 0.12 0.16 -0.04 2.09 2.29 3h4rA1 GLU 831 HB3 -0.07 0.04 0.23 -0.04 1.99 2.15 3h4rA1 GLU 831 HG2 -0.12 -0.04 0.01 -0.04 2.34 2.15 3h4rA1 GLU 831 HG3 -0.07 -0.00 -0.13 -0.04 2.34 2.09 3h4rA1 TYR 832 H 0.09 0.50 0.02 -0.55 8.29 8.35 3h4rA1 TYR 832 HA -0.10 0.06 0.39 -0.75 4.56 4.15 3h4rA1 TYR 832 HB2 -0.22 -0.01 0.08 -0.04 3.06 2.86 3h4rA1 TYR 832 HB3 -0.08 0.05 0.15 -0.04 2.98 3.06 3h4rA1 TYR 832 HD2 0.03 -0.03 -0.22 -0.04 7.15 6.89 3h4rA1 TYR 832 HE2 -0.04 -0.03 -0.11 -0.04 6.85 6.63 3h4rA1 HIS 833 H -0.42 0.32 -0.40 -0.55 8.41 7.36 3h4rA1 HIS 833 HA -0.07 0.01 0.44 -0.75 4.63 4.25 3h4rA1 HIS 833 HB2 -0.26 0.11 0.14 -0.04 3.26 3.21 3h4rA1 HIS 833 HB3 -0.13 -0.02 -0.03 -0.04 3.20 2.97 3h4rA1 HIS 833 HD2 0.01 -0.09 0.01 -0.04 6.97 6.87 3h4rA1 HIS 833 HE1 -0.04 -0.03 -0.01 -0.04 7.75 7.62 3h4rA1 ARG 834 H 0.00 0.47 -0.19 -0.55 8.46 8.19 3h4rA1 ARG 834 HA 0.00 -0.02 0.42 -0.75 4.34 3.99 3h4rA1 ARG 834 HB2 -0.00 0.29 0.27 -0.04 1.90 2.42 3h4rA1 ARG 834 HB3 -0.01 0.11 0.20 -0.04 1.80 2.06 3h4rA1 ARG 834 HG2 -0.01 -0.02 0.00 -0.04 1.67 1.60 3h4rA1 ARG 834 HG3 -0.01 -0.05 0.06 -0.04 1.67 1.63 3h4rA1 ARG 834 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.19 3h4rA1 ARG 834 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.14 3h4rA1 ASN 835 H 0.01 0.73 -0.13 -0.55 8.53 8.59 3h4rA1 ASN 835 HA -0.01 0.03 0.31 -0.75 4.76 4.34 3h4rA1 ASN 835 HB2 0.01 0.05 0.22 -0.04 2.88 3.12 3h4rA1 ASN 835 HB3 -0.02 -0.09 0.01 -0.04 2.79 2.64 3h4rA1 ASN 835 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.91 3h4rA1 ASN 835 HD22 -0.01 -0.02 -0.07 -0.04 7.74 7.59 3h4rA1 LEU 836 H 0.07 0.98 0.06 -0.55 8.37 8.92 3h4rA1 LEU 836 HA 0.01 -0.04 0.35 -0.75 4.35 3.92 3h4rA1 LEU 836 HB2 0.13 0.06 0.24 -0.04 1.64 2.03 3h4rA1 LEU 836 HB3 0.09 -0.09 0.02 -0.04 1.64 1.61 3h4rA1 LEU 836 HG 0.19 0.12 0.07 -0.04 1.64 1.99 3h4rA1 LEU 836 HD13 0.32 -0.03 -0.05 -0.04 0.93 1.13 3h4rA1 LEU 836 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 3h4rA1 ARG 837 H 0.03 0.74 -0.15 -0.55 8.46 8.53 3h4rA1 ARG 837 HA -0.01 -0.03 0.41 -0.75 4.34 3.96 3h4rA1 ARG 837 HB2 -0.01 0.18 0.19 -0.04 1.90 2.23 3h4rA1 ARG 837 HB3 -0.02 -0.04 -0.03 -0.04 1.80 1.67 3h4rA1 ARG 837 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.61 3h4rA1 ARG 837 HG3 0.03 -0.03 0.02 -0.04 1.67 1.65 3h4rA1 ARG 837 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.19 3h4rA1 ARG 837 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.11 3h4rA1 THR 838 H -0.03 0.60 -0.03 -0.55 8.28 8.28 3h4rA1 THR 838 HA -0.08 -0.03 0.46 -0.75 4.39 3.98 3h4rA1 THR 838 HB -0.05 -0.05 0.11 -0.04 4.32 4.29 3h4rA1 THR 838 HG23 -0.03 0.25 0.16 -0.04 1.22 1.56 3h4rA1 LEU 839 H -0.07 0.56 -0.30 -0.55 8.37 8.02 3h4rA1 LEU 839 HA -0.21 0.00 0.44 -0.75 4.35 3.84 3h4rA1 LEU 839 HB2 -0.10 -0.05 0.03 -0.04 1.64 1.47 3h4rA1 LEU 839 HB3 -0.07 0.21 0.18 -0.04 1.64 1.92 3h4rA1 LEU 839 HG -0.10 -0.08 -0.05 -0.04 1.64 1.37 3h4rA1 LEU 839 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.69 3h4rA1 LEU 839 HD23 -0.25 -0.01 -0.00 -0.04 0.89 0.58 3h4rA1 SER 840 H -0.08 0.55 -0.04 -0.55 8.46 8.35 3h4rA1 SER 840 HA -0.09 -0.02 0.42 -0.75 4.49 4.05 3h4rA1 SER 840 HB2 -0.03 -0.00 0.16 -0.04 3.95 4.04 3h4rA1 SER 840 HB3 -0.06 0.10 0.15 -0.04 3.93 4.08 3h4rA1 ASP 841 H -0.16 0.41 -0.26 -0.55 8.40 7.85 3h4rA1 ASP 841 HA -0.13 0.00 0.46 -0.75 4.63 4.21 3h4rA1 ASP 841 HB2 -0.19 0.15 0.20 -0.04 2.71 2.82 3h4rA1 ASP 841 HB3 -0.16 -0.04 0.02 -0.04 2.70 2.48 3h4rA1 CYS 842 H -0.43 0.38 -0.04 -0.55 8.50 7.86 3h4rA1 CYS 842 HA -0.82 0.11 0.26 -0.75 4.58 3.37 3h4rA1 CYS 842 HB2 -1.40 0.12 0.09 -0.04 2.97 1.75 3h4rA1 CYS 842 HB3 -3.77 -0.08 -0.12 -0.04 2.97 -1.04 3h4rA1 LEU 843 H -0.37 0.31 -0.48 -0.55 8.37 7.28 3h4rA1 LEU 843 HA 0.04 0.02 0.40 -0.75 4.35 4.06 3h4rA1 LEU 843 HB2 -0.08 0.12 0.17 -0.04 1.64 1.80 3h4rA1 LEU 843 HB3 0.00 -0.02 -0.00 -0.04 1.64 1.57 3h4rA1 LEU 843 HG 0.08 -0.04 0.00 -0.04 1.64 1.64 3h4rA1 LEU 843 HD13 0.35 -0.02 -0.05 -0.04 0.93 1.17 3h4rA1 LEU 843 HD23 -0.01 0.09 -0.04 -0.04 0.89 0.88 3h4rA1 ASN 844 H -0.10 0.44 0.09 -0.55 8.53 8.41 3h4rA1 ASN 844 HA -0.02 0.01 0.45 -0.75 4.76 4.45 3h4rA1 ASN 844 HB2 -0.07 0.06 0.18 -0.04 2.88 3.00 3h4rA1 ASN 844 HB3 -0.04 -0.07 0.08 -0.04 2.79 2.73 3h4rA1 ASN 844 HD21 -0.03 -0.04 0.07 -0.04 7.03 6.99 3h4rA1 ASN 844 HD22 -0.05 0.00 0.06 -0.04 7.74 7.71 3h4rA1 THR 845 H -0.15 0.84 -0.15 -0.55 8.28 8.27 3h4rA1 THR 845 HA -0.05 0.13 0.76 -0.75 4.39 4.47 3h4rA1 THR 845 HB -0.15 0.00 0.04 -0.04 4.32 4.16 3h4rA1 THR 845 HG23 -0.06 -0.03 0.08 -0.04 1.22 1.18 3h4rA1 ASP 846 H -0.04 0.35 -0.53 -0.55 8.40 7.63 3h4rA1 ASP 846 HA 0.04 0.34 0.35 -0.75 4.63 4.60 3h4rA1 ASP 846 HB2 0.08 0.04 0.08 -0.04 2.71 2.87 3h4rA1 ASP 846 HB3 0.08 -0.07 -0.01 -0.04 2.70 2.66 3h4rA1 GLU 847 H -0.29 0.19 -0.40 -0.55 8.60 7.56 3h4rA1 GLU 847 HA 0.13 0.11 1.11 -0.75 4.29 4.89 3h4rA1 GLU 847 HB2 -0.07 0.23 0.15 -0.04 2.09 2.35 3h4rA1 GLU 847 HB3 -0.05 -0.10 -0.03 -0.04 1.99 1.76 3h4rA1 GLU 847 HG2 0.03 0.04 -0.06 -0.04 2.34 2.32 3h4rA1 GLU 847 HG3 0.02 -0.08 -0.01 -0.04 2.34 2.23 3h4rA1 TRP 848 H 0.36 0.15 0.02 -0.55 7.97 7.96 3h4rA1 TRP 848 HA 0.01 0.24 0.92 -0.75 4.62 5.04 3h4rA1 TRP 848 HB2 0.06 -0.05 0.08 -0.04 3.23 3.28 3h4rA1 TRP 848 HB3 0.06 0.01 -0.26 -0.04 3.23 3.00 3h4rA1 TRP 848 HD1 0.04 0.04 -0.18 -0.04 7.22 7.07 3h4rA1 TRP 848 HE1 0.04 0.06 -0.20 -0.04 10.20 10.06 3h4rA1 TRP 848 HE3 0.01 0.11 -0.06 -0.04 7.59 7.61 3h4rA1 TRP 848 HZ2 0.05 0.03 -0.18 -0.04 7.44 7.30 3h4rA1 TRP 848 HZ3 -0.62 -0.05 -0.03 -0.04 7.13 6.39 3h4rA1 TRP 848 HH2 -0.03 -0.02 -0.10 -0.04 7.19 7.00 3h4rA1 PRO 849 HA 0.07 -0.04 0.42 -0.51 4.44 4.37 3h4rA1 PRO 849 HB2 0.03 0.08 -0.02 -0.04 2.28 2.32 3h4rA1 PRO 849 HB3 0.02 0.02 0.11 -0.04 2.02 2.12 3h4rA1 PRO 849 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 3h4rA1 PRO 849 HG3 -0.01 0.07 0.07 -0.04 2.03 2.11 3h4rA1 PRO 849 HD2 -0.03 0.27 0.15 -0.04 3.68 4.03 3h4rA1 PRO 849 HD3 -0.01 0.11 -0.06 -0.04 3.65 3.65 3h4rA1 ALA 850 H 0.05 -0.03 0.24 -0.55 8.40 8.11 3h4rA1 ALA 850 HA 0.05 0.13 0.96 -0.75 4.34 4.73 3h4rA1 ALA 850 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 3h4rA1 ILE 851 H 0.02 -0.09 0.15 -0.55 8.25 7.77 3h4rA1 ILE 851 HA -0.01 0.06 0.44 -0.75 4.18 3.92 3h4rA1 ILE 851 HB 0.00 -0.00 0.13 -0.04 1.89 1.97 3h4rA1 ILE 851 HG12 0.00 0.05 0.02 -0.04 1.49 1.52 3h4rA1 ILE 851 HG13 0.01 -0.13 0.12 -0.04 1.21 1.17 3h4rA1 ILE 851 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 3h4rA1 ILE 851 HD13 0.00 0.02 0.02 -0.04 0.88 0.88 3h4rA1 LYS 852 H -0.02 0.16 0.20 -0.55 8.42 8.20 3h4rA1 LYS 852 HA -0.01 0.16 0.74 -0.75 4.32 4.45 3h4rA1 LYS 852 HB2 -0.03 -0.03 0.18 -0.04 1.87 1.95 3h4rA1 LYS 852 HB3 -0.02 -0.02 0.03 -0.04 1.79 1.73 3h4rA1 LYS 852 HG2 -0.02 0.07 -0.05 -0.04 1.46 1.43 3h4rA1 LYS 852 HG3 -0.03 -0.06 -0.01 -0.04 1.46 1.31 3h4rA1 LYS 852 HD2 -0.02 -0.07 -0.03 -0.04 1.69 1.53 3h4rA1 LYS 852 HD3 -0.01 0.01 0.06 -0.04 1.68 1.70 3h4rA1 LYS 852 HE2 -0.01 0.47 0.12 -0.04 2.99 3.53 3h4rA1 LYS 852 HE3 -0.02 -0.13 0.01 -0.04 2.99 2.81 3h4rA1 THR 853 H -0.01 0.20 0.10 -0.55 8.28 8.02 3h4rA1 THR 853 HA -0.02 0.02 0.54 -0.75 4.39 4.18 3h4rA1 THR 853 HB -0.01 0.01 0.11 -0.04 4.32 4.39 3h4rA1 THR 853 HG23 -0.02 -0.00 -0.14 -0.04 1.22 1.02 3h4rA1 LEU 854 H -0.02 0.09 0.19 -0.55 8.37 8.09 3h4rA1 LEU 854 HA -0.02 0.21 0.83 -0.75 4.35 4.60 3h4rA1 LEU 854 HB2 -0.03 -0.04 0.07 -0.04 1.64 1.60 3h4rA1 LEU 854 HB3 -0.04 -0.00 -0.06 -0.04 1.64 1.50 3h4rA1 LEU 854 HG -0.02 0.09 -0.06 -0.04 1.64 1.61 3h4rA1 LEU 854 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 3h4rA1 LEU 854 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 3h4rA1 SER 855 H -0.04 0.24 0.15 -0.55 8.46 8.26 3h4rA1 SER 855 HA -0.04 0.11 0.91 -0.75 4.49 4.72 3h4rA1 SER 855 HB2 -0.02 0.01 -0.19 -0.04 3.95 3.71 3h4rA1 SER 855 HB3 -0.03 0.03 0.02 -0.04 3.93 3.91 3h4rA1 LEU 856 H -0.06 0.09 0.12 -0.55 8.37 7.97 3h4rA1 LEU 856 HA -0.20 0.00 0.35 -0.75 4.35 3.74 3h4rA1 LEU 856 HB2 -0.05 0.01 0.06 -0.04 1.64 1.61 3h4rA1 LEU 856 HB3 -0.30 0.06 0.08 -0.04 1.64 1.43 3h4rA1 LEU 856 HG -0.07 -0.04 0.13 -0.04 1.64 1.62 3h4rA1 LEU 856 HD13 -0.06 0.01 0.02 -0.04 0.93 0.86 3h4rA1 LEU 856 HD23 -0.16 -0.01 0.04 -0.04 0.89 0.72 3h4rA1 PRO 857 HA -0.27 0.19 0.67 -0.51 4.44 4.52 3h4rA1 PRO 857 HB2 -1.55 -0.10 0.10 -0.04 2.28 0.68 3h4rA1 PRO 857 HB3 -0.51 0.10 0.12 -0.04 2.02 1.69 3h4rA1 PRO 857 HG2 -1.49 -0.09 -0.06 -0.04 2.03 0.35 3h4rA1 PRO 857 HG3 -1.63 0.06 0.02 -0.04 2.03 0.44 3h4rA1 PRO 857 HD2 -0.47 0.03 0.21 -0.04 3.68 3.41 3h4rA1 PRO 857 HD3 -0.39 0.18 0.11 -0.04 3.65 3.51 3h4rA1 ARG 858 H -0.22 0.12 0.15 -0.55 8.46 7.96 3h4rA1 ARG 858 HA 0.02 0.17 0.42 -0.75 4.34 4.20 3h4rA1 ARG 858 HB2 0.10 0.06 0.03 -0.04 1.90 2.05 3h4rA1 ARG 858 HB3 0.06 0.03 0.13 -0.04 1.80 1.98 3h4rA1 ARG 858 HG2 0.30 -0.01 0.14 -0.04 1.67 2.05 3h4rA1 ARG 858 HG3 0.55 -0.15 0.10 -0.04 1.67 2.13 3h4rA1 ARG 858 HD2 0.25 -0.01 0.01 -0.04 3.22 3.43 3h4rA1 ARG 858 HD3 0.16 0.04 -0.02 -0.04 3.22 3.36 3h4rA1 TRP 859 H -0.33 0.04 -0.05 -0.55 7.97 7.09 3h4rA1 TRP 859 HA -0.01 0.13 0.28 -0.75 4.62 4.27 3h4rA1 TRP 859 HB2 -0.03 0.00 0.03 -0.04 3.23 3.20 3h4rA1 TRP 859 HB3 -0.02 0.02 0.07 -0.04 3.23 3.27 3h4rA1 TRP 859 HD1 -0.01 0.00 0.08 -0.04 7.22 7.25 3h4rA1 TRP 859 HE1 -0.02 0.03 0.05 -0.04 10.20 10.22 3h4rA1 TRP 859 HE3 -0.04 -0.00 -0.15 -0.04 7.59 7.36 3h4rA1 TRP 859 HZ2 -0.02 0.03 0.01 -0.04 7.44 7.41 3h4rA1 TRP 859 HZ3 -0.03 0.00 -0.04 -0.04 7.13 7.02 3h4rA1 TRP 859 HH2 -0.03 0.02 -0.01 -0.04 7.19 7.14 3h4rA1 ALA 860 H -0.51 0.23 -1.20 -0.55 8.40 6.38 3h4rA1 ALA 860 HA -0.32 -0.08 0.32 -0.75 4.34 3.52 3h4rA1 ALA 860 HB3 -0.61 0.02 0.05 -0.04 1.41 0.83 3h4rA1 LYS 861 H -0.08 0.12 0.23 -0.55 8.42 8.14 3h4rA1 LYS 861 HA -0.03 0.11 0.30 -0.75 4.32 3.95 3h4rA1 LYS 861 HB2 -0.01 0.00 0.12 -0.04 1.87 1.94 3h4rA1 LYS 861 HB3 0.01 0.04 0.16 -0.04 1.79 1.96 3h4rA1 LYS 861 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.40 3h4rA1 LYS 861 HG3 -0.06 0.04 -0.28 -0.04 1.46 1.11 3h4rA1 LYS 861 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 3h4rA1 LYS 861 HD3 -0.00 0.00 0.00 -0.04 1.68 1.65 3h4rA1 LYS 861 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.90 3h4rA1 LYS 861 HE3 -0.03 0.00 -0.08 -0.04 2.99 2.84 3h4rA1 GLU 862 H -0.28 -0.05 -0.81 -0.55 8.60 6.91 3h4rA1 GLU 862 HA -0.10 0.02 0.28 -0.75 4.29 3.74 3h4rA1 GLU 862 HB2 -0.37 -0.07 -0.01 -0.04 2.09 1.59 3h4rA1 GLU 862 HB3 -0.33 0.06 0.03 -0.04 1.99 1.71 3h4rA1 GLU 862 HG2 -0.11 -0.00 0.04 -0.04 2.34 2.23 3h4rA1 GLU 862 HG3 -0.06 0.02 0.07 -0.04 2.34 2.33 3h4rA1 TYR 863 H -0.12 0.18 -1.27 -0.55 8.29 6.53 3h4rA1 TYR 863 HA -0.01 -0.09 0.27 -0.75 4.56 3.97 3h4rA1 TYR 863 HB2 -0.02 -0.08 0.03 -0.04 3.06 2.95 3h4rA1 TYR 863 HB3 -0.02 0.11 0.35 -0.04 2.98 3.38 3h4rA1 TYR 863 HD2 -0.04 0.08 0.03 -0.04 7.15 7.18 3h4rA1 TYR 863 HE2 -0.07 -0.02 -0.01 -0.04 6.85 6.71 3h4rA1 ALA 864 H 0.08 0.16 0.02 -0.55 8.40 8.12 3h4rA1 ALA 864 HA 0.09 0.26 0.67 -0.75 4.34 4.61 3h4rA1 ALA 864 HB3 0.04 0.01 0.03 -0.04 1.41 1.46