============================================================================= 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. PHE 3 1.000 -12.609 1.449 -7.382 -99.200 -91.000 PHE 7 1.000 -19.917 -1.681 -0.486 -99.200 -91.000 PHE 9 1.000 -20.842 -3.487 -10.164 -99.200 -91.000 PHE 19 1.000 -15.138 -5.404 -11.603 -99.200 -91.000 PHE 39 1.000 -14.867 -7.677 7.110 -99.200 -91.000 HIS 46 0.900 2.071 -24.760 -0.140 -99.200 -91.000 PHE 53 1.000 5.297 -21.772 -0.496 -99.200 -91.000 TYR 63 0.840 -20.970 -15.712 6.191 -99.200 -91.000 PHE 71 1.000 -13.371 -12.041 3.708 -99.200 -91.000 PHE 81 1.000 -7.399 -1.373 -8.094 -99.200 -91.000 HIS 83 0.900 1.951 -1.136 -11.216 -99.200 -91.000 HIS 88 0.900 -2.593 -11.796 -9.550 -99.200 -91.000 PHE 105 1.000 3.684 -16.443 1.926 -99.200 -91.000 PHE 114 1.000 11.668 -6.758 4.927 -99.200 -91.000 PHE 122 1.000 16.373 -4.264 3.872 -99.200 -91.000 TYR 140 0.840 -2.883 -0.165 -12.174 -99.200 -91.000 TYR 146 0.840 -8.789 2.152 -4.460 -99.200 -91.000 HIS 148 0.900 -4.746 2.379 0.424 -99.200 -91.000 PHE 169 1.000 -5.871 -2.338 -3.087 -99.200 -91.000 TRP 173 1.040 0.753 6.624 8.347 -99.200 -91.000 TRP6 173 1.020 0.707 5.912 10.603 -99.200 -91.000 TYR 181 0.840 -12.172 22.241 4.865 -99.200 -91.000 PHE 184 1.000 -10.120 10.642 3.386 -99.200 -91.000 TRP 191 1.040 0.070 14.634 4.787 -99.200 -91.000 TRP6 191 1.020 0.519 16.931 5.103 -99.200 -91.000 TYR 193 0.840 5.399 7.747 -1.954 -99.200 -91.000 TRP 198 1.040 10.021 10.732 9.156 -99.200 -91.000 TRP6 198 1.020 9.533 9.612 11.182 -99.200 -91.000 TYR 203 0.840 16.342 0.705 7.855 -99.200 -91.000 TYR 208 0.840 3.787 13.731 12.360 -99.200 -91.000 TRP 209 1.040 10.007 10.232 16.752 -99.200 -91.000 TRP6 209 1.020 10.082 12.368 15.738 -99.200 -91.000 TYR 224 0.840 7.161 19.007 13.665 -99.200 -91.000 HIS 237 0.900 13.250 16.255 5.539 -99.200 -91.000 TRP 244 1.040 4.767 14.856 4.630 -99.200 -91.000 TRP6 244 1.020 6.888 14.619 5.650 -99.200 -91.000 HIS 250 0.900 0.833 25.486 -3.659 -99.200 -91.000 PHE 254 1.000 0.677 8.777 -5.250 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jpaA1 LYS 602 HA 0.03 -0.09 0.17 -0.75 4.32 3.68 1jpaA1 LYS 602 HB2 0.05 0.02 -0.03 -0.04 1.87 1.86 1jpaA1 LYS 602 HB3 0.03 0.00 0.10 -0.04 1.79 1.88 1jpaA1 LYS 602 HG2 0.05 -0.05 0.06 -0.04 1.46 1.47 1jpaA1 LYS 602 HG3 0.06 -0.04 0.04 -0.04 1.46 1.48 1jpaA1 LYS 602 HD2 0.08 0.09 0.02 -0.04 1.69 1.83 1jpaA1 LYS 602 HD3 0.06 0.01 0.04 -0.04 1.68 1.74 1jpaA1 LYS 602 HE2 0.05 -0.05 0.02 -0.04 2.99 2.97 1jpaA1 LYS 602 HE3 0.07 -0.03 0.01 -0.04 2.99 3.00 1jpaA1 ILE 603 H 0.02 0.19 0.15 -0.55 8.25 8.06 1jpaA1 ILE 603 HA 0.04 0.22 0.90 -0.75 4.18 4.58 1jpaA1 ILE 603 HB 0.02 -0.01 -0.09 -0.04 1.89 1.78 1jpaA1 ILE 603 HG12 0.07 0.21 -0.05 -0.04 1.49 1.68 1jpaA1 ILE 603 HG13 0.07 0.06 0.07 -0.04 1.21 1.36 1jpaA1 ILE 603 HG23 0.01 -0.03 -0.12 -0.04 0.93 0.75 1jpaA1 ILE 603 HD13 0.03 -0.05 -0.01 -0.04 0.88 0.81 1jpaA1 PHE 604 H 0.22 0.71 0.26 -0.55 8.34 8.98 1jpaA1 PHE 604 HA -0.08 0.06 0.50 -0.75 4.62 4.35 1jpaA1 PHE 604 HB2 0.24 -0.04 -0.05 -0.04 3.15 3.27 1jpaA1 PHE 604 HB3 0.13 0.17 -0.02 -0.04 3.06 3.31 1jpaA1 PHE 604 HD2 -0.07 0.09 -0.10 -0.04 7.28 7.16 1jpaA1 PHE 604 HE2 -0.06 -0.03 -0.06 -0.04 7.38 7.18 1jpaA1 PHE 604 HZ 0.09 -0.09 -0.07 -0.04 7.32 7.21 1jpaA1 ILE 605 H -0.68 0.23 0.15 -0.55 8.25 7.40 1jpaA1 ILE 605 HA -0.33 0.13 0.84 -0.75 4.18 4.07 1jpaA1 ILE 605 HB -0.09 0.02 0.10 -0.04 1.89 1.88 1jpaA1 ILE 605 HG12 -0.11 0.16 -0.11 -0.04 1.49 1.38 1jpaA1 ILE 605 HG13 0.07 -0.03 -0.04 -0.04 1.21 1.17 1jpaA1 ILE 605 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.76 1jpaA1 ILE 605 HD13 -0.06 0.03 -0.17 -0.04 0.88 0.64 1jpaA1 ASP 606 H -0.33 0.17 0.07 -0.55 8.40 7.77 1jpaA1 ASP 606 HA -0.24 0.12 0.43 -0.75 4.63 4.18 1jpaA1 ASP 606 HB2 0.05 0.10 0.11 -0.04 2.71 2.92 1jpaA1 ASP 606 HB3 0.01 -0.03 0.13 -0.04 2.70 2.78 1jpaA1 PRO 607 HA 0.18 0.08 0.42 -0.51 4.44 4.61 1jpaA1 PRO 607 HB2 0.01 -0.02 0.03 -0.04 2.28 2.26 1jpaA1 PRO 607 HB3 -0.06 0.11 0.08 -0.04 2.02 2.11 1jpaA1 PRO 607 HG2 -0.29 -0.05 0.06 -0.04 2.03 1.71 1jpaA1 PRO 607 HG3 -0.09 0.10 0.01 -0.04 2.03 2.01 1jpaA1 PRO 607 HD2 0.04 0.01 0.22 -0.04 3.68 3.91 1jpaA1 PRO 607 HD3 -0.09 0.36 0.21 -0.04 3.65 4.10 1jpaA1 PHE 608 H 0.12 0.12 -0.32 -0.55 8.34 7.70 1jpaA1 PHE 608 HA 0.09 0.13 0.47 -0.75 4.62 4.55 1jpaA1 PHE 608 HB2 0.07 -0.01 -0.00 -0.04 3.15 3.17 1jpaA1 PHE 608 HB3 0.06 0.04 0.09 -0.04 3.06 3.21 1jpaA1 PHE 608 HD2 0.05 0.01 -0.17 -0.04 7.28 7.13 1jpaA1 PHE 608 HE2 0.03 0.01 -0.09 -0.04 7.38 7.29 1jpaA1 PHE 608 HZ 0.03 -0.03 -0.11 -0.04 7.32 7.17 1jpaA1 THR 609 H 0.26 0.54 -0.53 -0.55 8.28 8.00 1jpaA1 THR 609 HA 0.09 0.12 0.64 -0.75 4.39 4.49 1jpaA1 THR 609 HB -0.02 -0.04 0.07 -0.04 4.32 4.29 1jpaA1 THR 609 HG23 0.05 -0.03 -0.02 -0.04 1.22 1.18 1jpaA1 PHE 610 H 0.49 0.34 -0.28 -0.55 8.34 8.33 1jpaA1 PHE 610 HA 0.01 0.04 0.45 -0.75 4.62 4.37 1jpaA1 PHE 610 HB2 0.05 0.18 -0.04 -0.04 3.15 3.31 1jpaA1 PHE 610 HB3 0.01 -0.15 -0.17 -0.04 3.06 2.71 1jpaA1 PHE 610 HD2 0.01 -0.00 0.01 -0.04 7.28 7.26 1jpaA1 PHE 610 HE2 0.00 0.05 -0.17 -0.04 7.38 7.23 1jpaA1 PHE 610 HZ 0.11 0.07 -0.06 -0.04 7.32 7.39 1jpaA1 GLU 611 H 0.06 0.13 0.13 -0.55 8.60 8.37 1jpaA1 GLU 611 HA 0.04 0.11 0.35 -0.75 4.29 4.04 1jpaA1 GLU 611 HB2 0.04 -0.06 0.07 -0.04 2.09 2.10 1jpaA1 GLU 611 HB3 0.02 0.00 0.05 -0.04 1.99 2.02 1jpaA1 GLU 611 HG2 0.00 0.05 0.06 -0.04 2.34 2.40 1jpaA1 GLU 611 HG3 -0.01 0.01 0.11 -0.04 2.34 2.41 1jpaA1 ASP 612 H 0.15 0.05 -0.34 -0.55 8.40 7.70 1jpaA1 ASP 612 HA 0.03 0.26 0.80 -0.75 4.63 4.96 1jpaA1 ASP 612 HB2 0.03 0.09 -0.06 -0.04 2.71 2.73 1jpaA1 ASP 612 HB3 0.05 -0.03 0.12 -0.04 2.70 2.80 1jpaA1 PRO 613 HA 0.05 0.20 0.38 -0.51 4.44 4.56 1jpaA1 PRO 613 HB2 0.02 -0.04 -0.02 -0.04 2.28 2.21 1jpaA1 PRO 613 HB3 0.18 0.04 -0.01 -0.04 2.02 2.18 1jpaA1 PRO 613 HG2 -0.13 0.00 0.02 -0.04 2.03 1.88 1jpaA1 PRO 613 HG3 0.02 0.18 0.01 -0.04 2.03 2.20 1jpaA1 PRO 613 HD2 -0.01 0.03 0.14 -0.04 3.68 3.81 1jpaA1 PRO 613 HD3 0.02 0.41 -0.14 -0.04 3.65 3.90 1jpaA1 ASN 614 H -0.01 0.11 -0.45 -0.55 8.53 7.63 1jpaA1 ASN 614 HA -0.06 0.08 0.38 -0.75 4.76 4.40 1jpaA1 ASN 614 HB2 -0.02 0.02 -0.04 -0.04 2.88 2.79 1jpaA1 ASN 614 HB3 -0.04 0.03 0.00 -0.04 2.79 2.74 1jpaA1 ASN 614 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 1jpaA1 ASN 614 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.69 1jpaA1 GLU 615 H -0.07 0.67 -0.20 -0.55 8.60 8.45 1jpaA1 GLU 615 HA -0.11 0.05 0.44 -0.75 4.29 3.91 1jpaA1 GLU 615 HB2 0.04 -0.05 0.12 -0.04 2.09 2.15 1jpaA1 GLU 615 HB3 0.07 0.07 0.11 -0.04 1.99 2.19 1jpaA1 GLU 615 HG2 0.18 -0.02 -0.01 -0.04 2.34 2.45 1jpaA1 GLU 615 HG3 0.03 0.04 -0.21 -0.04 2.34 2.17 1jpaA1 ALA 616 H -0.56 0.26 -0.18 -0.55 8.40 7.38 1jpaA1 ALA 616 HA -0.94 0.07 0.41 -0.75 4.34 3.13 1jpaA1 ALA 616 HB3 -0.64 0.06 0.14 -0.04 1.41 0.93 1jpaA1 VAL 617 H -0.20 0.19 -0.35 -0.55 8.24 7.33 1jpaA1 VAL 617 HA -0.11 0.04 0.33 -0.75 4.13 3.64 1jpaA1 VAL 617 HB -0.09 0.11 0.11 -0.04 2.12 2.21 1jpaA1 VAL 617 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.69 1jpaA1 VAL 617 HG23 -0.08 0.02 -0.04 -0.04 0.95 0.82 1jpaA1 ARG 618 H -0.16 0.39 -0.07 -0.55 8.46 8.07 1jpaA1 ARG 618 HA -0.10 0.08 0.41 -0.75 4.34 3.97 1jpaA1 ARG 618 HB2 -0.08 -0.03 0.08 -0.04 1.90 1.82 1jpaA1 ARG 618 HB3 -0.08 -0.08 0.11 -0.04 1.80 1.71 1jpaA1 ARG 618 HG2 -0.14 0.07 0.24 -0.04 1.67 1.79 1jpaA1 ARG 618 HG3 -0.15 0.08 -0.08 -0.04 1.67 1.47 1jpaA1 ARG 618 HD2 -0.06 -0.05 0.01 -0.04 3.22 3.08 1jpaA1 ARG 618 HD3 -0.06 -0.01 -0.01 -0.04 3.22 3.09 1jpaA1 GLU 619 H -0.35 0.32 -0.36 -0.55 8.60 7.66 1jpaA1 GLU 619 HA -0.25 0.06 0.57 -0.75 4.29 3.92 1jpaA1 GLU 619 HB2 -1.07 0.04 0.13 -0.04 2.09 1.15 1jpaA1 GLU 619 HB3 -0.79 -0.02 -0.01 -0.04 1.99 1.13 1jpaA1 GLU 619 HG2 -0.21 -0.05 -0.02 -0.04 2.34 2.02 1jpaA1 GLU 619 HG3 -0.28 0.22 0.04 -0.04 2.34 2.28 1jpaA1 PHE 620 H -0.34 0.50 0.02 -0.55 8.34 7.97 1jpaA1 PHE 620 HA -0.09 0.23 0.90 -0.75 4.62 4.92 1jpaA1 PHE 620 HB2 -0.17 0.00 0.05 -0.04 3.15 2.99 1jpaA1 PHE 620 HB3 -0.16 -0.05 -0.15 -0.04 3.06 2.66 1jpaA1 PHE 620 HD2 -0.14 0.06 -0.01 -0.04 7.28 7.15 1jpaA1 PHE 620 HE2 -0.06 -0.06 -0.01 -0.04 7.38 7.21 1jpaA1 PHE 620 HZ 0.12 -0.07 -0.01 -0.04 7.32 7.32 1jpaA1 ALA 621 H -0.07 0.43 -0.16 -0.55 8.40 8.06 1jpaA1 ALA 621 HA -0.05 0.15 0.90 -0.75 4.34 4.58 1jpaA1 ALA 621 HB3 -0.07 0.00 -0.12 -0.04 1.41 1.18 1jpaA1 LYS 622 H -0.05 0.19 0.09 -0.55 8.42 8.10 1jpaA1 LYS 622 HA -0.03 0.11 0.58 -0.75 4.32 4.23 1jpaA1 LYS 622 HB2 -0.02 0.06 0.09 -0.04 1.87 1.96 1jpaA1 LYS 622 HB3 -0.03 0.15 0.25 -0.04 1.79 2.13 1jpaA1 LYS 622 HG2 -0.01 0.05 -0.41 -0.04 1.46 1.05 1jpaA1 LYS 622 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 1jpaA1 LYS 622 HD2 -0.00 0.05 -0.07 -0.04 1.69 1.63 1jpaA1 LYS 622 HD3 -0.00 -0.08 -0.07 -0.04 1.68 1.49 1jpaA1 LYS 622 HE2 0.01 -0.04 0.01 -0.04 2.99 2.92 1jpaA1 LYS 622 HE3 0.01 0.10 0.04 -0.04 2.99 3.09 1jpaA1 GLU 623 H -0.03 0.18 0.20 -0.55 8.60 8.40 1jpaA1 GLU 623 HA -0.02 0.13 0.62 -0.75 4.29 4.26 1jpaA1 GLU 623 HB2 -0.03 0.05 0.11 -0.04 2.09 2.18 1jpaA1 GLU 623 HB3 -0.02 -0.00 0.19 -0.04 1.99 2.12 1jpaA1 GLU 623 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.26 1jpaA1 GLU 623 HG3 -0.01 0.00 -0.26 -0.04 2.34 2.04 1jpaA1 ILE 624 H -0.01 0.83 0.37 -0.55 8.25 8.89 1jpaA1 ILE 624 HA -0.00 0.14 0.85 -0.75 4.18 4.42 1jpaA1 ILE 624 HB -0.00 -0.04 -0.18 -0.04 1.89 1.63 1jpaA1 ILE 624 HG12 -0.00 0.04 -0.23 -0.04 1.49 1.26 1jpaA1 ILE 624 HG13 -0.01 0.10 -0.26 -0.04 1.21 1.00 1jpaA1 ILE 624 HG23 0.00 0.02 -0.30 -0.04 0.93 0.61 1jpaA1 ILE 624 HD13 -0.00 0.01 -0.38 -0.04 0.88 0.47 1jpaA1 ASP 625 H -0.00 0.19 0.10 -0.55 8.40 8.14 1jpaA1 ASP 625 HA 0.00 0.04 0.46 -0.75 4.63 4.37 1jpaA1 ASP 625 HB2 -0.00 0.09 0.11 -0.04 2.71 2.87 1jpaA1 ASP 625 HB3 -0.00 0.01 0.07 -0.04 2.70 2.75 1jpaA1 ILE 626 H 0.01 0.15 0.15 -0.55 8.25 8.00 1jpaA1 ILE 626 HA 0.01 0.10 0.28 -0.75 4.18 3.81 1jpaA1 ILE 626 HB 0.01 -0.01 0.04 -0.04 1.89 1.89 1jpaA1 ILE 626 HG12 0.01 0.04 -0.11 -0.04 1.49 1.39 1jpaA1 ILE 626 HG13 0.01 -0.00 0.03 -0.04 1.21 1.21 1jpaA1 ILE 626 HG23 0.01 0.01 -0.04 -0.04 0.93 0.86 1jpaA1 ILE 626 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.73 1jpaA1 SER 627 H 0.00 0.01 -0.37 -0.55 8.46 7.56 1jpaA1 SER 627 HA -0.00 0.12 0.34 -0.75 4.49 4.20 1jpaA1 SER 627 HB2 -0.00 0.04 0.09 -0.04 3.95 4.03 1jpaA1 SER 627 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.89 1jpaA1 CYS 628 H 0.00 0.44 -0.58 -0.55 8.50 7.82 1jpaA1 CYS 628 HA -0.00 0.17 0.77 -0.75 4.58 4.76 1jpaA1 CYS 628 HB2 0.00 0.06 -0.04 -0.04 2.97 2.96 1jpaA1 CYS 628 HB3 0.00 -0.03 -0.02 -0.04 2.97 2.88 1jpaA1 VAL 629 H 0.01 0.34 -0.11 -0.55 8.24 7.92 1jpaA1 VAL 629 HA 0.01 0.18 0.81 -0.75 4.13 4.38 1jpaA1 VAL 629 HB 0.01 0.05 0.03 -0.04 2.12 2.17 1jpaA1 VAL 629 HG13 0.02 -0.03 -0.28 -0.04 0.97 0.65 1jpaA1 VAL 629 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.69 1jpaA1 LYS 630 H 0.02 0.49 0.17 -0.55 8.42 8.54 1jpaA1 LYS 630 HA 0.01 0.16 0.86 -0.75 4.32 4.59 1jpaA1 LYS 630 HB2 0.02 -0.08 0.13 -0.04 1.87 1.89 1jpaA1 LYS 630 HB3 -0.00 0.01 -0.04 -0.04 1.79 1.71 1jpaA1 LYS 630 HG2 -0.01 0.07 -0.17 -0.04 1.46 1.31 1jpaA1 LYS 630 HG3 -0.01 0.04 -0.62 -0.04 1.46 0.83 1jpaA1 LYS 630 HD2 -0.06 -0.05 -0.13 -0.04 1.69 1.41 1jpaA1 LYS 630 HD3 -0.05 -0.04 -0.08 -0.04 1.68 1.47 1jpaA1 LYS 630 HE2 -0.05 -0.06 -0.07 -0.04 2.99 2.77 1jpaA1 LYS 630 HE3 -0.03 0.00 -0.09 -0.04 2.99 2.84 1jpaA1 ILE 631 H 0.02 0.19 0.01 -0.55 8.25 7.91 1jpaA1 ILE 631 HA 0.03 0.06 0.53 -0.75 4.18 4.05 1jpaA1 ILE 631 HB 0.02 0.01 0.07 -0.04 1.89 1.95 1jpaA1 ILE 631 HG12 0.03 -0.00 -0.17 -0.04 1.49 1.30 1jpaA1 ILE 631 HG13 0.03 -0.00 -0.12 -0.04 1.21 1.07 1jpaA1 ILE 631 HG23 0.03 0.00 -0.27 -0.04 0.93 0.66 1jpaA1 ILE 631 HD13 0.03 0.00 -0.13 -0.04 0.88 0.74 1jpaA1 GLU 632 H 0.03 0.54 0.54 -0.55 8.60 9.16 1jpaA1 GLU 632 HA 0.04 0.15 0.79 -0.75 4.29 4.51 1jpaA1 GLU 632 HB2 0.05 -0.02 0.08 -0.04 2.09 2.16 1jpaA1 GLU 632 HB3 0.07 -0.02 -0.02 -0.04 1.99 1.98 1jpaA1 GLU 632 HG2 0.16 0.02 0.03 -0.04 2.34 2.51 1jpaA1 GLU 632 HG3 0.25 -0.03 -0.05 -0.04 2.34 2.48 1jpaA1 GLN 633 H 0.03 0.28 0.29 -0.55 8.47 8.52 1jpaA1 GLN 633 HA 0.03 0.22 0.84 -0.75 4.36 4.70 1jpaA1 GLN 633 HB2 0.04 0.02 -0.16 -0.04 2.15 2.01 1jpaA1 GLN 633 HB3 0.04 -0.05 -0.03 -0.04 2.02 1.94 1jpaA1 GLN 633 HG2 0.04 0.13 0.01 -0.04 2.40 2.55 1jpaA1 GLN 633 HG3 0.04 0.01 0.12 -0.04 2.39 2.52 1jpaA1 GLN 633 HE21 0.05 -0.02 -0.01 -0.04 6.97 6.95 1jpaA1 GLN 633 HE22 0.05 0.16 -0.02 -0.04 7.69 7.84 1jpaA1 VAL 634 H 0.04 0.20 0.15 -0.55 8.24 8.08 1jpaA1 VAL 634 HA 0.05 0.06 0.86 -0.75 4.13 4.34 1jpaA1 VAL 634 HB 0.04 0.01 0.14 -0.04 2.12 2.27 1jpaA1 VAL 634 HG13 0.04 -0.00 -0.14 -0.04 0.97 0.82 1jpaA1 VAL 634 HG23 0.03 -0.01 -0.05 -0.04 0.95 0.88 1jpaA1 ILE 635 H 0.07 0.40 0.54 -0.55 8.25 8.71 1jpaA1 ILE 635 HA 0.07 0.08 0.57 -0.75 4.18 4.15 1jpaA1 ILE 635 HB 0.08 -0.07 0.07 -0.04 1.89 1.93 1jpaA1 ILE 635 HG12 0.10 -0.09 -0.13 -0.04 1.49 1.33 1jpaA1 ILE 635 HG13 0.17 0.01 -0.17 -0.04 1.21 1.18 1jpaA1 ILE 635 HG23 0.08 -0.00 -0.11 -0.04 0.93 0.85 1jpaA1 ILE 635 HD13 0.13 0.00 -0.12 -0.04 0.88 0.86 1jpaA1 GLY 636 H 0.06 0.21 0.24 -0.55 8.43 8.39 1jpaA1 GLY 636 HA2 0.04 0.24 0.84 -0.51 4.01 4.62 1jpaA1 GLY 636 HA3 0.04 0.00 0.36 -0.51 4.01 3.91 1jpaA1 ALA 637 H 0.04 0.20 0.21 -0.55 8.40 8.29 1jpaA1 ALA 637 HA 0.04 0.10 1.03 -0.75 4.34 4.75 1jpaA1 ALA 637 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1jpaA1 GLY 638 H 0.05 0.80 0.45 -0.55 8.43 9.18 1jpaA1 GLY 638 HA2 0.07 0.19 0.91 -0.51 4.01 4.67 1jpaA1 GLY 638 HA3 0.12 -0.03 0.26 -0.51 4.01 3.85 1jpaA1 GLU 639 H 0.11 0.16 0.16 -0.55 8.60 8.48 1jpaA1 GLU 639 HA -0.11 0.13 0.44 -0.75 4.29 3.99 1jpaA1 GLU 639 HB2 -0.04 0.03 0.13 -0.04 2.09 2.16 1jpaA1 GLU 639 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.00 1jpaA1 GLU 639 HG2 -0.88 0.00 -0.09 -0.04 2.34 1.34 1jpaA1 GLU 639 HG3 -0.25 0.01 0.07 -0.04 2.34 2.13 1jpaA1 PHE 640 H 0.29 0.01 -0.16 -0.55 8.34 7.92 1jpaA1 PHE 640 HA -0.01 0.25 0.95 -0.75 4.62 5.06 1jpaA1 PHE 640 HB2 -0.06 0.03 -0.01 -0.04 3.15 3.07 1jpaA1 PHE 640 HB3 -0.22 -0.03 0.14 -0.04 3.06 2.91 1jpaA1 PHE 640 HD2 0.15 -0.06 -0.00 -0.04 7.28 7.32 1jpaA1 PHE 640 HE2 0.10 -0.02 -0.04 -0.04 7.38 7.39 1jpaA1 PHE 640 HZ 0.10 0.01 -0.13 -0.04 7.32 7.27 1jpaA1 GLY 641 H 0.08 0.15 -0.18 -0.55 8.43 7.94 1jpaA1 GLY 641 HA2 0.01 0.03 0.32 -0.51 4.01 3.87 1jpaA1 GLY 641 HA3 -0.02 0.26 0.56 -0.51 4.01 4.30 1jpaA1 GLU 642 H 0.03 0.14 0.14 -0.55 8.60 8.35 1jpaA1 GLU 642 HA 0.05 0.13 0.90 -0.75 4.29 4.62 1jpaA1 GLU 642 HB2 0.04 -0.03 0.03 -0.04 2.09 2.09 1jpaA1 GLU 642 HB3 0.04 0.09 0.05 -0.04 1.99 2.13 1jpaA1 GLU 642 HG2 0.03 0.05 -0.03 -0.04 2.34 2.34 1jpaA1 GLU 642 HG3 0.02 -0.07 0.00 -0.04 2.34 2.25 1jpaA1 VAL 643 H 0.06 0.72 0.32 -0.55 8.24 8.80 1jpaA1 VAL 643 HA 0.10 0.21 0.98 -0.75 4.13 4.66 1jpaA1 VAL 643 HB 0.07 -0.26 0.10 -0.04 2.12 1.99 1jpaA1 VAL 643 HG13 0.08 0.02 -0.08 -0.04 0.97 0.95 1jpaA1 VAL 643 HG23 0.08 0.01 -0.36 -0.04 0.95 0.64 1jpaA1 CYS 644 H 0.08 0.98 0.41 -0.55 8.50 9.42 1jpaA1 CYS 644 HA 0.07 -0.10 1.29 -0.75 4.58 5.09 1jpaA1 CYS 644 HB2 0.05 -0.03 -0.02 -0.04 2.97 2.93 1jpaA1 CYS 644 HB3 0.04 0.22 0.16 -0.04 2.97 3.35 1jpaA1 SER 645 H 0.04 0.70 0.49 -0.55 8.46 9.15 1jpaA1 SER 645 HA 0.01 0.26 1.10 -0.75 4.49 5.10 1jpaA1 SER 645 HB2 -0.36 0.03 0.17 -0.04 3.95 3.75 1jpaA1 SER 645 HB3 0.09 -0.02 0.02 -0.04 3.93 3.98 1jpaA1 GLY 646 H -0.19 0.52 0.41 -0.55 8.43 8.62 1jpaA1 GLY 646 HA2 0.01 -0.01 0.54 -0.51 4.01 4.03 1jpaA1 GLY 646 HA3 -0.01 0.19 0.56 -0.51 4.01 4.25 1jpaA1 HIS 647 H 0.08 0.53 0.33 -0.55 8.41 8.80 1jpaA1 HIS 647 HA -0.18 0.31 1.10 -0.75 4.63 5.11 1jpaA1 HIS 647 HB2 -0.14 -0.01 0.02 -0.04 3.26 3.10 1jpaA1 HIS 647 HB3 -0.20 0.02 -0.06 -0.04 3.20 2.92 1jpaA1 HIS 647 HD2 -0.63 0.01 -0.23 -0.04 6.97 6.08 1jpaA1 HIS 647 HE1 -0.07 -0.01 -0.09 -0.04 7.75 7.53 1jpaA1 LEU 648 H -0.02 0.68 0.29 -0.55 8.37 8.78 1jpaA1 LEU 648 HA 0.01 0.32 0.89 -0.75 4.35 4.82 1jpaA1 LEU 648 HB2 0.01 -0.05 -0.19 -0.04 1.64 1.37 1jpaA1 LEU 648 HB3 0.01 0.02 0.02 -0.04 1.64 1.65 1jpaA1 LEU 648 HG 0.01 -0.02 -0.42 -0.04 1.64 1.17 1jpaA1 LEU 648 HD13 0.01 0.03 -0.26 -0.04 0.93 0.67 1jpaA1 LEU 648 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.69 1jpaA1 LYS 649 H -0.00 0.66 0.15 -0.55 8.42 8.68 1jpaA1 LYS 649 HA -0.01 0.15 0.78 -0.75 4.32 4.49 1jpaA1 LYS 649 HB2 -0.02 -0.07 -0.07 -0.04 1.87 1.67 1jpaA1 LYS 649 HB3 -0.01 0.05 0.16 -0.04 1.79 1.94 1jpaA1 LYS 649 HG2 -0.01 0.03 -0.26 -0.04 1.46 1.18 1jpaA1 LYS 649 HG3 -0.02 0.01 -0.15 -0.04 1.46 1.27 1jpaA1 LYS 649 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 1jpaA1 LYS 649 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 1jpaA1 LYS 649 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1jpaA1 LYS 649 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 1jpaA1 LEU 650 H 0.00 0.29 -0.11 -0.55 8.37 8.01 1jpaA1 LEU 650 HA 0.00 0.19 0.68 -0.75 4.35 4.46 1jpaA1 LEU 650 HB2 0.01 0.08 0.06 -0.04 1.64 1.75 1jpaA1 LEU 650 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 1jpaA1 LEU 650 HG 0.01 -0.05 -0.32 -0.04 1.64 1.23 1jpaA1 LEU 650 HD13 0.02 0.02 -0.07 -0.04 0.93 0.86 1jpaA1 LEU 650 HD23 0.01 0.02 -0.12 -0.04 0.89 0.75 1jpaA1 ARG 654 HA -0.00 -0.12 0.30 -0.75 4.34 3.76 1jpaA1 ARG 654 HB2 0.00 -0.04 0.10 -0.04 1.90 1.92 1jpaA1 ARG 654 HB3 0.01 -0.03 0.16 -0.04 1.80 1.90 1jpaA1 ARG 654 HG2 0.01 0.19 -0.34 -0.04 1.67 1.49 1jpaA1 ARG 654 HG3 0.01 -0.05 -0.00 -0.04 1.67 1.59 1jpaA1 ARG 654 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 1jpaA1 ARG 654 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 1jpaA1 GLU 655 H -0.02 0.01 0.06 -0.55 8.60 8.11 1jpaA1 GLU 655 HA -0.01 0.21 0.51 -0.75 4.29 4.24 1jpaA1 GLU 655 HB2 -0.04 -0.01 0.04 -0.04 2.09 2.04 1jpaA1 GLU 655 HB3 -0.04 -0.06 0.04 -0.04 1.99 1.89 1jpaA1 GLU 655 HG2 0.01 -0.01 -0.24 -0.04 2.34 2.06 1jpaA1 GLU 655 HG3 -0.01 0.03 -0.25 -0.04 2.34 2.06 1jpaA1 ILE 656 H -0.02 0.51 0.37 -0.55 8.25 8.56 1jpaA1 ILE 656 HA -0.01 0.14 0.92 -0.75 4.18 4.48 1jpaA1 ILE 656 HB 0.07 -0.03 0.14 -0.04 1.89 2.02 1jpaA1 ILE 656 HG12 0.02 0.14 0.10 -0.04 1.49 1.71 1jpaA1 ILE 656 HG13 0.02 -0.10 -0.16 -0.04 1.21 0.92 1jpaA1 ILE 656 HG23 0.03 0.06 -0.15 -0.04 0.93 0.83 1jpaA1 ILE 656 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.84 1jpaA1 PHE 657 H 0.16 0.09 0.21 -0.55 8.34 8.25 1jpaA1 PHE 657 HA -0.47 0.27 0.78 -0.75 4.62 4.45 1jpaA1 PHE 657 HB2 -0.02 -0.05 0.19 -0.04 3.15 3.22 1jpaA1 PHE 657 HB3 -0.50 -0.02 0.09 -0.04 3.06 2.60 1jpaA1 PHE 657 HD2 -0.38 0.01 0.08 -0.04 7.28 6.95 1jpaA1 PHE 657 HE2 -0.04 0.00 -0.02 -0.04 7.38 7.28 1jpaA1 PHE 657 HZ 0.10 0.01 -0.03 -0.04 7.32 7.36 1jpaA1 VAL 658 H -0.14 0.62 0.36 -0.55 8.24 8.53 1jpaA1 VAL 658 HA 0.16 0.07 0.76 -0.75 4.13 4.36 1jpaA1 VAL 658 HB 0.06 0.14 -0.03 -0.04 2.12 2.24 1jpaA1 VAL 658 HG13 0.05 -0.00 -0.33 -0.04 0.97 0.65 1jpaA1 VAL 658 HG23 -0.01 -0.03 -0.46 -0.04 0.95 0.41 1jpaA1 ALA 659 H 0.15 0.74 0.11 -0.55 8.40 8.86 1jpaA1 ALA 659 HA 0.19 0.17 0.88 -0.75 4.34 4.83 1jpaA1 ALA 659 HB3 0.16 -0.03 0.02 -0.04 1.41 1.52 1jpaA1 ILE 660 H 0.09 0.77 0.25 -0.55 8.25 8.80 1jpaA1 ILE 660 HA 0.07 0.29 1.04 -0.75 4.18 4.82 1jpaA1 ILE 660 HB 0.05 -0.09 -0.14 -0.04 1.89 1.67 1jpaA1 ILE 660 HG12 0.04 0.07 -0.37 -0.04 1.49 1.19 1jpaA1 ILE 660 HG13 0.04 -0.05 -0.83 -0.04 1.21 0.32 1jpaA1 ILE 660 HG23 0.06 -0.00 -0.31 -0.04 0.93 0.64 1jpaA1 ILE 660 HD13 0.02 0.00 -0.40 -0.04 0.88 0.46 1jpaA1 LYS 661 H 0.10 0.68 0.35 -0.55 8.42 9.00 1jpaA1 LYS 661 HA 0.15 0.24 1.05 -0.75 4.32 5.01 1jpaA1 LYS 661 HB2 0.14 0.01 0.18 -0.04 1.87 2.16 1jpaA1 LYS 661 HB3 0.44 0.02 -0.05 -0.04 1.79 2.16 1jpaA1 LYS 661 HG2 0.16 0.02 -0.01 -0.04 1.46 1.59 1jpaA1 LYS 661 HG3 0.10 -0.02 -0.12 -0.04 1.46 1.38 1jpaA1 LYS 661 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 1jpaA1 LYS 661 HD3 0.22 -0.02 -0.05 -0.04 1.68 1.79 1jpaA1 LYS 661 HE2 0.12 -0.03 -0.05 -0.04 2.99 3.00 1jpaA1 LYS 661 HE3 0.07 0.01 -0.06 -0.04 2.99 2.97 1jpaA1 THR 662 H 0.11 0.54 0.27 -0.55 8.28 8.65 1jpaA1 THR 662 HA 0.06 0.39 1.05 -0.75 4.39 5.13 1jpaA1 THR 662 HB -0.00 0.04 -0.04 -0.04 4.32 4.27 1jpaA1 THR 662 HG23 0.05 0.02 -0.24 -0.04 1.22 1.00 1jpaA1 LEU 663 H -0.19 0.48 0.19 -0.55 8.37 8.30 1jpaA1 LEU 663 HA -0.53 0.18 0.72 -0.75 4.35 3.97 1jpaA1 LEU 663 HB2 -1.06 -0.00 -0.02 -0.04 1.64 0.51 1jpaA1 LEU 663 HB3 -0.37 -0.10 0.19 -0.04 1.64 1.32 1jpaA1 LEU 663 HG -0.21 0.14 -0.18 -0.04 1.64 1.35 1jpaA1 LEU 663 HD13 -0.38 0.03 -0.01 -0.04 0.93 0.52 1jpaA1 LEU 663 HD23 -0.90 -0.03 -0.02 -0.04 0.89 -0.11 1jpaA1 LYS 664 H -0.06 0.84 0.43 -0.55 8.42 9.08 1jpaA1 LYS 664 HA 0.01 -0.08 0.42 -0.75 4.32 3.92 1jpaA1 LYS 664 HB2 0.02 0.02 0.04 -0.04 1.87 1.91 1jpaA1 LYS 664 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 1jpaA1 LYS 664 HG2 0.05 0.15 0.16 -0.04 1.46 1.77 1jpaA1 LYS 664 HG3 0.07 -0.03 -0.14 -0.04 1.46 1.32 1jpaA1 LYS 664 HD2 0.02 0.01 -0.06 -0.04 1.69 1.61 1jpaA1 LYS 664 HD3 0.01 0.01 -0.11 -0.04 1.68 1.54 1jpaA1 LYS 664 HE2 0.05 -0.02 -0.06 -0.04 2.99 2.92 1jpaA1 LYS 664 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1jpaA1 SER 665 H 0.04 0.05 0.21 -0.55 8.46 8.21 1jpaA1 SER 665 HA 0.10 0.01 0.47 -0.75 4.49 4.32 1jpaA1 SER 665 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.98 1jpaA1 SER 665 HB3 0.03 0.02 0.16 -0.04 3.93 4.10 1jpaA1 GLY 666 H -0.18 0.09 0.21 -0.55 8.43 8.01 1jpaA1 GLY 666 HA2 -0.15 0.00 0.33 -0.51 4.01 3.68 1jpaA1 GLY 666 HA3 -0.05 0.12 0.59 -0.51 4.01 4.15 1jpaA1 TYR 667 H -0.26 0.00 0.02 -0.55 8.29 7.50 1jpaA1 TYR 667 HA 0.02 0.07 0.47 -0.75 4.56 4.37 1jpaA1 TYR 667 HB2 0.03 -0.09 0.02 -0.04 3.06 2.97 1jpaA1 TYR 667 HB3 -0.01 0.31 0.04 -0.04 2.98 3.28 1jpaA1 TYR 667 HD2 -0.01 0.21 -0.27 -0.04 7.15 7.04 1jpaA1 TYR 667 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 1jpaA1 THR 668 H 0.17 0.06 0.19 -0.55 8.28 8.16 1jpaA1 THR 668 HA 0.05 0.24 0.65 -0.75 4.39 4.58 1jpaA1 THR 668 HB 0.06 -0.06 0.19 -0.04 4.32 4.48 1jpaA1 THR 668 HG23 0.04 0.06 0.06 -0.04 1.22 1.34 1jpaA1 GLU 669 H 0.07 0.21 0.17 -0.55 8.60 8.51 1jpaA1 GLU 669 HA 0.13 0.14 0.40 -0.75 4.29 4.20 1jpaA1 GLU 669 HB2 0.05 0.07 0.15 -0.04 2.09 2.32 1jpaA1 GLU 669 HB3 0.04 -0.03 0.15 -0.04 1.99 2.11 1jpaA1 GLU 669 HG2 0.02 0.05 0.01 -0.04 2.34 2.38 1jpaA1 GLU 669 HG3 0.03 -0.01 -0.15 -0.04 2.34 2.16 1jpaA1 LYS 670 H 0.07 0.10 -0.09 -0.55 8.42 7.95 1jpaA1 LYS 670 HA 0.04 0.12 0.41 -0.75 4.32 4.14 1jpaA1 LYS 670 HB2 0.03 0.06 0.09 -0.04 1.87 2.01 1jpaA1 LYS 670 HB3 0.07 -0.04 0.08 -0.04 1.79 1.87 1jpaA1 LYS 670 HG2 0.12 0.01 -0.25 -0.04 1.46 1.30 1jpaA1 LYS 670 HG3 0.05 0.02 0.02 -0.04 1.46 1.51 1jpaA1 LYS 670 HD2 0.03 0.03 0.00 -0.04 1.69 1.71 1jpaA1 LYS 670 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 1jpaA1 LYS 670 HE2 0.05 0.04 -0.02 -0.04 2.99 3.02 1jpaA1 LYS 670 HE3 0.09 0.00 -0.05 -0.04 2.99 3.00 1jpaA1 GLN 671 H 0.15 0.03 -0.24 -0.55 8.47 7.87 1jpaA1 GLN 671 HA 0.38 0.08 0.39 -0.75 4.36 4.46 1jpaA1 GLN 671 HB2 0.22 -0.02 0.15 -0.04 2.15 2.47 1jpaA1 GLN 671 HB3 0.34 0.09 0.05 -0.04 2.02 2.46 1jpaA1 GLN 671 HG2 0.19 0.08 0.05 -0.04 2.40 2.68 1jpaA1 GLN 671 HG3 0.15 -0.10 0.08 -0.04 2.39 2.47 1jpaA1 GLN 671 HE21 0.04 0.07 0.03 -0.04 6.97 7.07 1jpaA1 GLN 671 HE22 0.04 0.02 0.04 -0.04 7.69 7.74 1jpaA1 ARG 672 H 0.10 0.46 -0.31 -0.55 8.46 8.15 1jpaA1 ARG 672 HA -0.18 0.03 0.39 -0.75 4.34 3.83 1jpaA1 ARG 672 HB2 -0.31 0.02 0.03 -0.04 1.90 1.60 1jpaA1 ARG 672 HB3 0.02 0.14 0.12 -0.04 1.80 2.04 1jpaA1 ARG 672 HG2 -0.06 -0.02 -0.24 -0.04 1.67 1.31 1jpaA1 ARG 672 HG3 -0.27 -0.02 0.02 -0.04 1.67 1.35 1jpaA1 ARG 672 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.14 1jpaA1 ARG 672 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 1jpaA1 ARG 673 H 0.04 0.42 -0.15 -0.55 8.46 8.22 1jpaA1 ARG 673 HA 0.03 0.01 0.35 -0.75 4.34 3.98 1jpaA1 ARG 673 HB2 0.02 0.03 0.10 -0.04 1.90 2.01 1jpaA1 ARG 673 HB3 0.05 0.06 0.19 -0.04 1.80 2.05 1jpaA1 ARG 673 HG2 0.20 0.02 -0.27 -0.04 1.67 1.57 1jpaA1 ARG 673 HG3 0.09 -0.06 -0.06 -0.04 1.67 1.60 1jpaA1 ARG 673 HD2 -0.27 0.03 -0.04 -0.04 3.22 2.90 1jpaA1 ARG 673 HD3 -0.08 -0.03 -0.03 -0.04 3.22 3.04 1jpaA1 ASP 674 H 0.10 0.72 -0.01 -0.55 8.40 8.66 1jpaA1 ASP 674 HA 0.20 0.02 0.40 -0.75 4.63 4.50 1jpaA1 ASP 674 HB2 0.28 0.04 0.09 -0.04 2.71 3.09 1jpaA1 ASP 674 HB3 0.32 -0.01 0.01 -0.04 2.70 2.97 1jpaA1 PHE 675 H -0.37 0.52 -0.28 -0.55 8.34 7.66 1jpaA1 PHE 675 HA -1.05 -0.01 0.36 -0.75 4.62 3.16 1jpaA1 PHE 675 HB2 -1.02 0.04 0.11 -0.04 3.15 2.23 1jpaA1 PHE 675 HB3 -0.41 0.11 0.17 -0.04 3.06 2.88 1jpaA1 PHE 675 HD2 -0.23 -0.02 -0.10 -0.04 7.28 6.89 1jpaA1 PHE 675 HE2 -0.02 -0.03 -0.31 -0.04 7.38 6.97 1jpaA1 PHE 675 HZ -0.02 0.06 -0.49 -0.04 7.32 6.84 1jpaA1 LEU 676 H -0.07 0.64 -0.10 -0.55 8.37 8.29 1jpaA1 LEU 676 HA -0.36 0.00 0.37 -0.75 4.35 3.60 1jpaA1 LEU 676 HB2 -0.05 0.11 0.06 -0.04 1.64 1.72 1jpaA1 LEU 676 HB3 -0.09 -0.07 0.03 -0.04 1.64 1.47 1jpaA1 LEU 676 HG 0.08 0.10 0.04 -0.04 1.64 1.82 1jpaA1 LEU 676 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1jpaA1 LEU 676 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 1jpaA1 SER 677 H -0.11 0.42 -0.52 -0.55 8.46 7.71 1jpaA1 SER 677 HA -0.08 -0.02 0.37 -0.75 4.49 4.01 1jpaA1 SER 677 HB2 -0.25 -0.09 0.04 -0.04 3.95 3.60 1jpaA1 SER 677 HB3 0.00 0.07 0.07 -0.04 3.93 4.03 1jpaA1 GLU 678 H -0.20 0.46 -0.27 -0.55 8.60 8.05 1jpaA1 GLU 678 HA -0.03 0.03 0.38 -0.75 4.29 3.92 1jpaA1 GLU 678 HB2 -0.09 0.10 0.12 -0.04 2.09 2.17 1jpaA1 GLU 678 HB3 -0.27 0.10 0.11 -0.04 1.99 1.89 1jpaA1 GLU 678 HG2 -0.05 -0.03 -0.25 -0.04 2.34 1.97 1jpaA1 GLU 678 HG3 0.08 -0.07 0.06 -0.04 2.34 2.37 1jpaA1 ALA 679 H -0.21 0.26 -0.36 -0.55 8.40 7.55 1jpaA1 ALA 679 HA -0.14 0.04 0.47 -0.75 4.34 3.95 1jpaA1 ALA 679 HB3 -0.15 0.03 0.01 -0.04 1.41 1.25 1jpaA1 SER 680 H -0.11 0.40 -0.08 -0.55 8.46 8.12 1jpaA1 SER 680 HA 0.00 0.11 0.27 -0.75 4.49 4.12 1jpaA1 SER 680 HB2 -0.00 -0.04 -0.09 -0.04 3.95 3.78 1jpaA1 SER 680 HB3 -0.07 -0.06 -0.11 -0.04 3.93 3.64 1jpaA1 ILE 681 H -0.14 0.31 -0.58 -0.55 8.25 7.28 1jpaA1 ILE 681 HA -0.22 0.13 0.64 -0.75 4.18 3.98 1jpaA1 ILE 681 HB -0.10 0.06 0.17 -0.04 1.89 1.98 1jpaA1 ILE 681 HG12 0.22 0.01 -0.03 -0.04 1.49 1.64 1jpaA1 ILE 681 HG13 -0.04 0.12 -0.02 -0.04 1.21 1.23 1jpaA1 ILE 681 HG23 -0.32 -0.02 -0.15 -0.04 0.93 0.40 1jpaA1 ILE 681 HD13 0.08 -0.04 -0.06 -0.04 0.88 0.82 1jpaA1 MET 682 H -0.27 0.65 0.16 -0.55 8.47 8.47 1jpaA1 MET 682 HA -0.61 -0.02 0.34 -0.75 4.52 3.47 1jpaA1 MET 682 HB2 -0.10 -0.03 0.15 -0.04 2.15 2.13 1jpaA1 MET 682 HB3 -0.16 -0.01 0.13 -0.04 2.03 1.95 1jpaA1 MET 682 HG2 -0.12 0.03 -0.09 -0.04 2.63 2.41 1jpaA1 MET 682 HG3 -0.06 0.02 0.02 -0.04 2.56 2.50 1jpaA1 MET 682 HE3 0.16 -0.02 -0.09 -0.04 2.10 2.11 1jpaA1 GLY 683 H -0.24 0.51 -0.33 -0.55 8.43 7.82 1jpaA1 GLY 683 HA2 -0.15 -0.05 0.40 -0.51 4.01 3.69 1jpaA1 GLY 683 HA3 -0.10 0.32 0.33 -0.51 4.01 4.04 1jpaA1 GLN 684 H -0.63 0.47 -0.49 -0.55 8.47 7.28 1jpaA1 GLN 684 HA -0.28 0.10 0.68 -0.75 4.36 4.11 1jpaA1 GLN 684 HB2 -0.95 0.07 0.05 -0.04 2.15 1.28 1jpaA1 GLN 684 HB3 -0.48 -0.09 0.10 -0.04 2.02 1.52 1jpaA1 GLN 684 HG2 -1.92 -0.05 0.04 -0.04 2.40 0.42 1jpaA1 GLN 684 HG3 -0.92 0.20 0.07 -0.04 2.39 1.70 1jpaA1 GLN 684 HE21 -0.56 0.23 0.15 -0.04 6.97 6.75 1jpaA1 GLN 684 HE22 -0.53 0.56 0.22 -0.04 7.69 7.91 1jpaA1 PHE 685 H -0.35 0.51 -0.11 -0.55 8.34 7.83 1jpaA1 PHE 685 HA 0.15 0.12 0.83 -0.75 4.62 4.97 1jpaA1 PHE 685 HB2 -0.21 0.13 0.08 -0.04 3.15 3.11 1jpaA1 PHE 685 HB3 0.06 -0.13 -0.03 -0.04 3.06 2.92 1jpaA1 PHE 685 HD2 -0.51 0.06 -0.17 -0.04 7.28 6.62 1jpaA1 PHE 685 HE2 -0.87 -0.05 -0.17 -0.04 7.38 6.25 1jpaA1 PHE 685 HZ -1.35 -0.07 -0.13 -0.04 7.32 5.73 1jpaA1 ASP 686 H 0.21 0.15 -0.04 -0.55 8.40 8.18 1jpaA1 ASP 686 HA 0.05 0.15 0.66 -0.75 4.63 4.73 1jpaA1 ASP 686 HB2 0.08 0.14 -0.21 -0.04 2.71 2.69 1jpaA1 ASP 686 HB3 0.08 -0.03 0.13 -0.04 2.70 2.84 1jpaA1 HIS 687 H -0.08 0.37 0.03 -0.55 8.41 8.18 1jpaA1 HIS 687 HA -0.30 0.21 0.73 -0.75 4.63 4.52 1jpaA1 HIS 687 HB2 -1.62 0.09 -0.22 -0.04 3.26 1.47 1jpaA1 HIS 687 HB3 -0.56 -0.05 -0.03 -0.04 3.20 2.52 1jpaA1 HIS 687 HD2 -0.20 0.06 0.04 -0.04 6.97 6.83 1jpaA1 HIS 687 HE1 -0.07 0.00 -0.14 -0.04 7.75 7.49 1jpaA1 PRO 688 HA -0.11 0.09 0.41 -0.51 4.44 4.32 1jpaA1 PRO 688 HB2 -0.21 0.01 0.04 -0.04 2.28 2.08 1jpaA1 PRO 688 HB3 -0.13 0.02 0.08 -0.04 2.02 1.95 1jpaA1 PRO 688 HG2 -0.30 0.04 0.07 -0.04 2.03 1.80 1jpaA1 PRO 688 HG3 -0.22 0.06 0.06 -0.04 2.03 1.89 1jpaA1 PRO 688 HD2 -1.54 0.09 0.19 -0.04 3.68 2.37 1jpaA1 PRO 688 HD3 -0.50 0.20 0.17 -0.04 3.65 3.48 1jpaA1 ASN 689 H 0.60 0.05 -0.39 -0.55 8.53 8.24 1jpaA1 ASN 689 HA 0.03 0.28 0.90 -0.75 4.76 5.22 1jpaA1 ASN 689 HB2 0.10 -0.12 0.13 -0.04 2.88 2.95 1jpaA1 ASN 689 HB3 0.02 0.05 0.28 -0.04 2.79 3.10 1jpaA1 ASN 689 HD21 0.00 -0.11 0.00 -0.04 7.03 6.89 1jpaA1 ASN 689 HD22 0.00 0.50 0.07 -0.04 7.74 8.27 1jpaA1 VAL 690 H 0.06 0.65 -0.30 -0.55 8.24 8.10 1jpaA1 VAL 690 HA 0.10 0.10 0.86 -0.75 4.13 4.43 1jpaA1 VAL 690 HB -0.03 -0.05 0.04 -0.04 2.12 2.04 1jpaA1 VAL 690 HG13 0.10 0.06 -0.11 -0.04 0.97 0.98 1jpaA1 VAL 690 HG23 -0.09 -0.05 -0.13 -0.04 0.95 0.65 1jpaA1 ILE 691 H 0.18 0.55 0.08 -0.55 8.25 8.51 1jpaA1 ILE 691 HA 0.08 -0.05 0.28 -0.75 4.18 3.74 1jpaA1 ILE 691 HB 0.22 -0.02 0.08 -0.04 1.89 2.12 1jpaA1 ILE 691 HG12 0.08 0.25 -0.30 -0.04 1.49 1.48 1jpaA1 ILE 691 HG13 0.06 -0.12 -0.10 -0.04 1.21 1.01 1jpaA1 ILE 691 HG23 0.07 -0.00 -0.17 -0.04 0.93 0.79 1jpaA1 ILE 691 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.71 1jpaA1 HIS 692 H 0.15 0.02 0.18 -0.55 8.41 8.20 1jpaA1 HIS 692 HA 0.01 0.24 0.63 -0.75 4.63 4.75 1jpaA1 HIS 692 HB2 -0.00 0.07 0.09 -0.04 3.26 3.38 1jpaA1 HIS 692 HB3 0.01 -0.16 0.14 -0.04 3.20 3.14 1jpaA1 HIS 692 HD2 0.01 -0.15 -0.26 -0.04 6.97 6.52 1jpaA1 HIS 692 HE1 -0.01 0.00 0.03 -0.04 7.75 7.73 1jpaA1 LEU 693 H -0.40 0.32 0.16 -0.55 8.37 7.91 1jpaA1 LEU 693 HA -0.14 0.05 0.85 -0.75 4.35 4.35 1jpaA1 LEU 693 HB2 -0.15 -0.05 -0.02 -0.04 1.64 1.38 1jpaA1 LEU 693 HB3 -0.22 0.14 0.07 -0.04 1.64 1.58 1jpaA1 LEU 693 HG -0.14 -0.01 -0.39 -0.04 1.64 1.06 1jpaA1 LEU 693 HD13 -0.10 0.01 0.00 -0.04 0.93 0.81 1jpaA1 LEU 693 HD23 -0.12 0.02 0.01 -0.04 0.89 0.76 1jpaA1 GLU 694 H -0.09 0.58 0.38 -0.55 8.60 8.93 1jpaA1 GLU 694 HA -0.04 0.11 0.66 -0.75 4.29 4.27 1jpaA1 GLU 694 HB2 0.00 0.03 -0.05 -0.04 2.09 2.03 1jpaA1 GLU 694 HB3 0.02 -0.03 -0.11 -0.04 1.99 1.83 1jpaA1 GLU 694 HG2 0.10 -0.06 -0.28 -0.04 2.34 2.06 1jpaA1 GLU 694 HG3 0.07 -0.01 -0.21 -0.04 2.34 2.15 1jpaA1 GLY 695 H -0.06 0.39 0.31 -0.55 8.43 8.53 1jpaA1 GLY 695 HA2 -0.06 -0.04 0.36 -0.51 4.01 3.76 1jpaA1 GLY 695 HA3 -0.03 0.19 0.52 -0.51 4.01 4.19 1jpaA1 VAL 696 H -0.03 0.73 0.32 -0.55 8.24 8.71 1jpaA1 VAL 696 HA -0.02 0.16 1.03 -0.75 4.13 4.54 1jpaA1 VAL 696 HB -0.03 0.07 0.07 -0.04 2.12 2.19 1jpaA1 VAL 696 HG13 -0.09 -0.03 -0.14 -0.04 0.97 0.67 1jpaA1 VAL 696 HG23 -0.05 -0.02 -0.24 -0.04 0.95 0.60 1jpaA1 VAL 697 H 0.02 0.72 0.31 -0.55 8.24 8.75 1jpaA1 VAL 697 HA 0.00 0.17 0.95 -0.75 4.13 4.50 1jpaA1 VAL 697 HB 0.03 -0.04 0.22 -0.04 2.12 2.28 1jpaA1 VAL 697 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 1jpaA1 VAL 697 HG23 0.01 0.06 -0.24 -0.04 0.95 0.74 1jpaA1 THR 698 H -0.00 0.04 0.15 -0.55 8.28 7.92 1jpaA1 THR 698 HA 0.01 0.23 1.02 -0.75 4.39 4.90 1jpaA1 THR 698 HB -0.01 0.00 0.07 -0.04 4.32 4.35 1jpaA1 THR 698 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.97 1jpaA1 LYS 699 H 0.00 -0.01 0.13 -0.55 8.42 7.99 1jpaA1 LYS 699 HA 0.01 0.19 0.66 -0.75 4.32 4.43 1jpaA1 LYS 699 HB2 0.00 -0.02 0.09 -0.04 1.87 1.90 1jpaA1 LYS 699 HB3 0.00 0.03 0.20 -0.04 1.79 1.98 1jpaA1 LYS 699 HG2 -0.00 0.05 -0.01 -0.04 1.46 1.46 1jpaA1 LYS 699 HG3 -0.01 -0.08 -0.01 -0.04 1.46 1.32 1jpaA1 LYS 699 HD2 -0.01 0.00 0.00 -0.04 1.69 1.65 1jpaA1 LYS 699 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 1jpaA1 LYS 699 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1jpaA1 LYS 699 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1jpaA1 SER 700 H 0.02 0.22 -0.66 -0.55 8.46 7.50 1jpaA1 SER 700 HA 0.02 0.13 0.52 -0.75 4.49 4.40 1jpaA1 SER 700 HB2 0.02 -0.03 -0.18 -0.04 3.95 3.71 1jpaA1 SER 700 HB3 0.02 0.07 0.01 -0.04 3.93 3.99 1jpaA1 THR 701 H 0.03 0.19 0.09 -0.55 8.28 8.04 1jpaA1 THR 701 HA 0.05 0.06 0.77 -0.75 4.39 4.52 1jpaA1 THR 701 HB 0.03 0.02 0.08 -0.04 4.32 4.41 1jpaA1 THR 701 HG23 0.06 0.00 -0.02 -0.04 1.22 1.22 1jpaA1 PRO 702 HA 0.05 -0.01 0.45 -0.51 4.44 4.42 1jpaA1 PRO 702 HB2 0.01 0.09 0.06 -0.04 2.28 2.40 1jpaA1 PRO 702 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 1jpaA1 PRO 702 HG2 0.02 0.05 -0.04 -0.04 2.03 2.02 1jpaA1 PRO 702 HG3 0.02 0.00 0.02 -0.04 2.03 2.03 1jpaA1 PRO 702 HD2 0.02 0.12 0.37 -0.04 3.68 4.16 1jpaA1 PRO 702 HD3 0.02 0.07 0.05 -0.04 3.65 3.75 1jpaA1 VAL 703 H -0.01 0.05 0.22 -0.55 8.24 7.96 1jpaA1 VAL 703 HA 0.02 0.29 0.61 -0.75 4.13 4.29 1jpaA1 VAL 703 HB -0.18 -0.12 0.17 -0.04 2.12 1.95 1jpaA1 VAL 703 HG13 0.06 0.02 0.07 -0.04 0.97 1.07 1jpaA1 VAL 703 HG23 -0.10 -0.01 0.15 -0.04 0.95 0.95 1jpaA1 MET 704 H 0.07 0.52 0.47 -0.55 8.47 8.98 1jpaA1 MET 704 HA 0.23 0.32 1.06 -0.75 4.52 5.37 1jpaA1 MET 704 HB2 0.05 -0.11 -0.06 -0.04 2.15 1.99 1jpaA1 MET 704 HB3 0.08 0.01 -0.03 -0.04 2.03 2.05 1jpaA1 MET 704 HG2 0.06 -0.02 -0.27 -0.04 2.63 2.37 1jpaA1 MET 704 HG3 0.04 0.30 -0.40 -0.04 2.56 2.46 1jpaA1 MET 704 HE3 0.03 -0.00 -0.12 -0.04 2.10 1.96 1jpaA1 ILE 705 H 0.14 0.52 0.33 -0.55 8.25 8.69 1jpaA1 ILE 705 HA -0.05 0.19 0.96 -0.75 4.18 4.52 1jpaA1 ILE 705 HB -0.11 -0.08 0.12 -0.04 1.89 1.77 1jpaA1 ILE 705 HG12 -0.28 0.05 -0.07 -0.04 1.49 1.15 1jpaA1 ILE 705 HG13 -0.37 -0.06 -0.39 -0.04 1.21 0.35 1jpaA1 ILE 705 HG23 -0.12 0.01 -0.17 -0.04 0.93 0.60 1jpaA1 ILE 705 HD13 -0.93 -0.01 -0.14 -0.04 0.88 -0.24 1jpaA1 ILE 706 H -0.02 0.87 0.37 -0.55 8.25 8.92 1jpaA1 ILE 706 HA 0.03 0.28 1.07 -0.75 4.18 4.80 1jpaA1 ILE 706 HB 0.00 -0.10 0.05 -0.04 1.89 1.80 1jpaA1 ILE 706 HG12 0.01 -0.01 -0.31 -0.04 1.49 1.14 1jpaA1 ILE 706 HG13 0.01 0.01 -0.27 -0.04 1.21 0.92 1jpaA1 ILE 706 HG23 0.03 0.02 -0.18 -0.04 0.93 0.76 1jpaA1 ILE 706 HD13 0.03 0.02 -0.33 -0.04 0.88 0.56 1jpaA1 THR 707 H 0.05 0.65 0.32 -0.55 8.28 8.75 1jpaA1 THR 707 HA 0.00 0.11 1.10 -0.75 4.39 4.85 1jpaA1 THR 707 HB 0.04 0.08 0.10 -0.04 4.32 4.51 1jpaA1 THR 707 HG23 -0.00 -0.02 -0.25 -0.04 1.22 0.90 1jpaA1 GLU 708 H 0.10 0.49 0.24 -0.55 8.60 8.89 1jpaA1 GLU 708 HA 0.14 0.10 0.49 -0.75 4.29 4.26 1jpaA1 GLU 708 HB2 0.09 0.04 0.10 -0.04 2.09 2.27 1jpaA1 GLU 708 HB3 0.16 0.04 0.14 -0.04 1.99 2.30 1jpaA1 GLU 708 HG2 0.08 -0.07 0.08 -0.04 2.34 2.40 1jpaA1 GLU 708 HG3 0.03 0.02 -0.34 -0.04 2.34 2.01 1jpaA1 PHE 709 H 0.23 0.26 0.16 -0.55 8.34 8.45 1jpaA1 PHE 709 HA 0.02 0.08 0.50 -0.75 4.62 4.46 1jpaA1 PHE 709 HB2 0.06 -0.02 -0.43 -0.04 3.15 2.73 1jpaA1 PHE 709 HB3 0.04 0.01 -0.05 -0.04 3.06 3.03 1jpaA1 PHE 709 HD2 -0.07 -0.00 -0.14 -0.04 7.28 7.03 1jpaA1 PHE 709 HE2 -0.13 0.01 -0.06 -0.04 7.38 7.16 1jpaA1 PHE 709 HZ -0.06 0.06 -0.05 -0.04 7.32 7.22 1jpaA1 MET 710 H -0.54 0.22 0.02 -0.55 8.47 7.62 1jpaA1 MET 710 HA -0.31 0.06 0.75 -0.75 4.52 4.27 1jpaA1 MET 710 HB2 -0.23 -0.03 0.10 -0.04 2.15 1.94 1jpaA1 MET 710 HB3 -0.22 0.09 -0.26 -0.04 2.03 1.60 1jpaA1 MET 710 HG2 -0.08 0.11 -0.39 -0.04 2.63 2.22 1jpaA1 MET 710 HG3 -0.08 -0.01 -0.21 -0.04 2.56 2.21 1jpaA1 MET 710 HE3 -0.09 -0.02 -0.40 -0.04 2.10 1.55 1jpaA1 GLU 711 H -0.46 0.09 0.06 -0.55 8.60 7.75 1jpaA1 GLU 711 HA -0.64 0.06 0.31 -0.75 4.29 3.26 1jpaA1 GLU 711 HB2 -0.19 -0.11 0.08 -0.04 2.09 1.83 1jpaA1 GLU 711 HB3 -0.11 0.09 -0.02 -0.04 1.99 1.91 1jpaA1 GLU 711 HG2 0.07 0.02 0.01 -0.04 2.34 2.39 1jpaA1 GLU 711 HG3 -0.13 -0.05 0.06 -0.04 2.34 2.18 1jpaA1 ASN 712 H -0.31 0.25 -0.20 -0.55 8.53 7.73 1jpaA1 ASN 712 HA -0.12 0.15 0.61 -0.75 4.76 4.64 1jpaA1 ASN 712 HB2 -0.65 0.05 -0.27 -0.04 2.88 1.97 1jpaA1 ASN 712 HB3 -1.25 -0.01 -0.02 -0.04 2.79 1.47 1jpaA1 ASN 712 HD21 -0.09 -0.01 -0.10 -0.04 7.03 6.80 1jpaA1 ASN 712 HD22 -0.44 0.20 -0.20 -0.04 7.74 7.27 1jpaA1 GLY 713 H -0.25 0.41 -0.39 -0.55 8.43 7.65 1jpaA1 GLY 713 HA2 -0.12 0.01 0.31 -0.51 4.01 3.70 1jpaA1 GLY 713 HA3 -0.05 0.01 0.34 -0.51 4.01 3.80 1jpaA1 SER 714 H -0.00 0.08 0.18 -0.55 8.46 8.17 1jpaA1 SER 714 HA -0.02 0.28 0.60 -0.75 4.49 4.59 1jpaA1 SER 714 HB2 0.03 -0.08 0.18 -0.04 3.95 4.04 1jpaA1 SER 714 HB3 0.01 -0.05 0.14 -0.04 3.93 3.99 1jpaA1 LEU 715 H -0.00 0.77 0.34 -0.55 8.37 8.93 1jpaA1 LEU 715 HA 0.13 0.08 0.27 -0.75 4.35 4.09 1jpaA1 LEU 715 HB2 -0.00 0.05 -0.04 -0.04 1.64 1.60 1jpaA1 LEU 715 HB3 0.03 0.11 0.19 -0.04 1.64 1.92 1jpaA1 LEU 715 HG 0.07 -0.05 -0.28 -0.04 1.64 1.34 1jpaA1 LEU 715 HD13 0.11 0.00 -0.07 -0.04 0.93 0.94 1jpaA1 LEU 715 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.74 1jpaA1 ASP 716 H 0.06 0.17 -0.35 -0.55 8.40 7.73 1jpaA1 ASP 716 HA 0.10 0.09 0.33 -0.75 4.63 4.40 1jpaA1 ASP 716 HB2 0.12 0.16 -0.02 -0.04 2.71 2.93 1jpaA1 ASP 716 HB3 0.10 -0.16 -0.08 -0.04 2.70 2.52 1jpaA1 SER 717 H 0.09 0.05 -0.23 -0.55 8.46 7.83 1jpaA1 SER 717 HA 0.09 0.07 0.36 -0.75 4.49 4.25 1jpaA1 SER 717 HB2 0.09 0.10 0.09 -0.04 3.95 4.18 1jpaA1 SER 717 HB3 0.08 0.03 -0.00 -0.04 3.93 4.00 1jpaA1 PHE 718 H 0.24 0.57 -0.20 -0.55 8.34 8.40 1jpaA1 PHE 718 HA 0.06 0.02 0.33 -0.75 4.62 4.27 1jpaA1 PHE 718 HB2 0.02 0.27 -0.05 -0.04 3.15 3.36 1jpaA1 PHE 718 HB3 0.04 -0.01 0.02 -0.04 3.06 3.07 1jpaA1 PHE 718 HD2 0.04 0.01 -0.09 -0.04 7.28 7.20 1jpaA1 PHE 718 HE2 -0.06 -0.03 -0.10 -0.04 7.38 7.15 1jpaA1 PHE 718 HZ 0.21 -0.02 -0.10 -0.04 7.32 7.38 1jpaA1 LEU 719 H 0.18 0.52 -0.28 -0.55 8.37 8.25 1jpaA1 LEU 719 HA 0.06 0.03 0.33 -0.75 4.35 4.02 1jpaA1 LEU 719 HB2 0.11 0.12 -0.06 -0.04 1.64 1.77 1jpaA1 LEU 719 HB3 0.15 -0.11 -0.15 -0.04 1.64 1.49 1jpaA1 LEU 719 HG 0.18 0.12 0.00 -0.04 1.64 1.90 1jpaA1 LEU 719 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 1jpaA1 LEU 719 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 1jpaA1 ARG 720 H 0.08 0.37 -0.25 -0.55 8.46 8.11 1jpaA1 ARG 720 HA 0.05 0.19 0.49 -0.75 4.34 4.32 1jpaA1 ARG 720 HB2 0.06 0.02 0.16 -0.04 1.90 2.11 1jpaA1 ARG 720 HB3 0.04 -0.09 0.02 -0.04 1.80 1.73 1jpaA1 ARG 720 HG2 0.07 0.09 0.07 -0.04 1.67 1.86 1jpaA1 ARG 720 HG3 0.09 0.05 0.09 -0.04 1.67 1.86 1jpaA1 ARG 720 HD2 0.06 -0.08 -0.01 -0.04 3.22 3.16 1jpaA1 ARG 720 HD3 0.09 0.04 -0.03 -0.04 3.22 3.28 1jpaA1 GLN 721 H -0.00 0.48 -0.27 -0.55 8.47 8.14 1jpaA1 GLN 721 HA -0.03 0.03 0.49 -0.75 4.36 4.09 1jpaA1 GLN 721 HB2 -0.02 0.11 0.03 -0.04 2.15 2.23 1jpaA1 GLN 721 HB3 -0.01 -0.09 0.13 -0.04 2.02 2.01 1jpaA1 GLN 721 HG2 0.03 -0.09 0.00 -0.04 2.40 2.30 1jpaA1 GLN 721 HG3 0.04 0.35 0.10 -0.04 2.39 2.84 1jpaA1 GLN 721 HE21 0.07 -0.05 -0.05 -0.04 6.97 6.90 1jpaA1 GLN 721 HE22 0.05 -0.03 -0.03 -0.04 7.69 7.64 1jpaA1 ASN 722 H -0.12 0.33 -0.81 -0.55 8.53 7.38 1jpaA1 ASN 722 HA -0.25 0.13 0.73 -0.75 4.76 4.61 1jpaA1 ASN 722 HB2 -0.39 0.12 0.06 -0.04 2.88 2.63 1jpaA1 ASN 722 HB3 -0.64 -0.15 0.14 -0.04 2.79 2.10 1jpaA1 ASN 722 HD21 -0.11 -0.09 -0.11 -0.04 7.03 6.67 1jpaA1 ASN 722 HD22 -0.67 0.45 -0.06 -0.04 7.74 7.43 1jpaA1 ASP 723 H -0.19 0.22 -0.15 -0.55 8.40 7.74 1jpaA1 ASP 723 HA -0.64 0.04 0.47 -0.75 4.63 3.74 1jpaA1 ASP 723 HB2 -0.13 0.18 0.21 -0.04 2.71 2.93 1jpaA1 ASP 723 HB3 -0.20 -0.06 0.13 -0.04 2.70 2.53 1jpaA1 GLY 724 H -2.76 0.15 0.23 -0.55 8.43 5.51 1jpaA1 GLY 724 HA2 -0.66 0.02 0.36 -0.51 4.01 3.23 1jpaA1 GLY 724 HA3 -0.42 0.03 0.36 -0.51 4.01 3.47 1jpaA1 GLN 725 H -0.60 0.53 -0.30 -0.55 8.47 7.55 1jpaA1 GLN 725 HA -0.28 0.13 0.55 -0.75 4.36 4.01 1jpaA1 GLN 725 HB2 -0.93 0.07 0.03 -0.04 2.15 1.28 1jpaA1 GLN 725 HB3 -0.50 -0.10 0.08 -0.04 2.02 1.46 1jpaA1 GLN 725 HG2 -0.39 0.14 -0.61 -0.04 2.40 1.49 1jpaA1 GLN 725 HG3 -0.32 -0.05 -0.05 -0.04 2.39 1.93 1jpaA1 GLN 725 HE21 -0.17 -0.12 -0.10 -0.04 6.97 6.54 1jpaA1 GLN 725 HE22 -0.27 0.53 -0.16 -0.04 7.69 7.76 1jpaA1 PHE 726 H 0.11 0.08 -0.16 -0.55 8.34 7.81 1jpaA1 PHE 726 HA 0.05 0.19 0.99 -0.75 4.62 5.09 1jpaA1 PHE 726 HB2 0.12 0.02 0.01 -0.04 3.15 3.26 1jpaA1 PHE 726 HB3 0.06 -0.10 0.07 -0.04 3.06 3.04 1jpaA1 PHE 726 HD2 0.12 -0.01 -0.03 -0.04 7.28 7.32 1jpaA1 PHE 726 HE2 -0.10 0.02 -0.09 -0.04 7.38 7.18 1jpaA1 PHE 726 HZ -0.26 0.02 -0.10 -0.04 7.32 6.94 1jpaA1 THR 727 H 0.21 0.07 0.17 -0.55 8.28 8.18 1jpaA1 THR 727 HA 0.08 0.24 0.61 -0.75 4.39 4.57 1jpaA1 THR 727 HB 0.05 -0.00 0.19 -0.04 4.32 4.51 1jpaA1 THR 727 HG23 0.07 0.05 0.06 -0.04 1.22 1.36 1jpaA1 VAL 728 H 0.05 0.22 0.19 -0.55 8.24 8.15 1jpaA1 VAL 728 HA 0.03 0.17 0.47 -0.75 4.13 4.05 1jpaA1 VAL 728 HB 0.02 -0.05 0.15 -0.04 2.12 2.20 1jpaA1 VAL 728 HG13 0.00 0.02 -0.01 -0.04 0.97 0.94 1jpaA1 VAL 728 HG23 0.03 0.05 0.12 -0.04 0.95 1.11 1jpaA1 ILE 729 H 0.03 0.11 -0.06 -0.55 8.25 7.77 1jpaA1 ILE 729 HA 0.01 0.11 0.40 -0.75 4.18 3.95 1jpaA1 ILE 729 HB 0.02 -0.05 0.08 -0.04 1.89 1.91 1jpaA1 ILE 729 HG12 0.01 -0.05 0.04 -0.04 1.49 1.45 1jpaA1 ILE 729 HG13 0.01 0.05 0.05 -0.04 1.21 1.28 1jpaA1 ILE 729 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 1jpaA1 ILE 729 HD13 0.00 0.03 0.03 -0.04 0.88 0.90 1jpaA1 GLN 730 H 0.04 0.06 -0.44 -0.55 8.47 7.59 1jpaA1 GLN 730 HA -0.02 0.11 0.46 -0.75 4.36 4.16 1jpaA1 GLN 730 HB2 0.10 0.08 0.13 -0.04 2.15 2.42 1jpaA1 GLN 730 HB3 -0.07 0.07 -0.02 -0.04 2.02 1.96 1jpaA1 GLN 730 HG2 0.02 0.07 0.02 -0.04 2.40 2.47 1jpaA1 GLN 730 HG3 0.06 -0.10 0.03 -0.04 2.39 2.34 1jpaA1 GLN 730 HE21 0.18 0.06 0.02 -0.04 6.97 7.18 1jpaA1 GLN 730 HE22 0.07 0.02 -0.00 -0.04 7.69 7.74 1jpaA1 LEU 731 H 0.01 0.46 -0.13 -0.55 8.37 8.17 1jpaA1 LEU 731 HA -0.10 0.05 0.40 -0.75 4.35 3.95 1jpaA1 LEU 731 HB2 -0.03 0.08 0.12 -0.04 1.64 1.77 1jpaA1 LEU 731 HB3 -0.10 -0.02 -0.05 -0.04 1.64 1.43 1jpaA1 LEU 731 HG 0.08 0.08 -0.04 -0.04 1.64 1.72 1jpaA1 LEU 731 HD13 -0.10 0.01 -0.04 -0.04 0.93 0.75 1jpaA1 LEU 731 HD23 -0.15 0.00 -0.02 -0.04 0.89 0.68 1jpaA1 VAL 732 H -0.02 0.61 -0.15 -0.55 8.24 8.14 1jpaA1 VAL 732 HA -0.01 0.02 0.41 -0.75 4.13 3.79 1jpaA1 VAL 732 HB -0.00 0.08 0.09 -0.04 2.12 2.25 1jpaA1 VAL 732 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 1jpaA1 VAL 732 HG23 -0.01 0.06 0.01 -0.04 0.95 0.97 1jpaA1 GLY 733 H -0.02 0.40 -0.44 -0.55 8.43 7.83 1jpaA1 GLY 733 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.84 1jpaA1 GLY 733 HA3 -0.02 0.12 0.31 -0.51 4.01 3.90 1jpaA1 MET 734 H -0.05 0.40 -0.29 -0.55 8.47 7.99 1jpaA1 MET 734 HA -0.04 0.04 0.55 -0.75 4.52 4.31 1jpaA1 MET 734 HB2 -0.07 0.16 0.17 -0.04 2.15 2.38 1jpaA1 MET 734 HB3 -0.05 -0.09 0.01 -0.04 2.03 1.85 1jpaA1 MET 734 HG2 -0.11 0.12 0.05 -0.04 2.63 2.64 1jpaA1 MET 734 HG3 -0.13 0.19 0.07 -0.04 2.56 2.65 1jpaA1 MET 734 HE3 -0.63 -0.01 -0.09 -0.04 2.10 1.33 1jpaA1 LEU 735 H -0.01 0.53 -0.10 -0.55 8.37 8.24 1jpaA1 LEU 735 HA 0.07 -0.00 0.38 -0.75 4.35 4.03 1jpaA1 LEU 735 HB2 0.03 0.13 0.14 -0.04 1.64 1.90 1jpaA1 LEU 735 HB3 0.11 -0.06 0.02 -0.04 1.64 1.67 1jpaA1 LEU 735 HG -0.05 0.15 0.04 -0.04 1.64 1.74 1jpaA1 LEU 735 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.80 1jpaA1 LEU 735 HD23 -0.12 -0.02 -0.06 -0.04 0.89 0.65 1jpaA1 ARG 736 H 0.03 0.52 -0.28 -0.55 8.46 8.19 1jpaA1 ARG 736 HA 0.05 -0.01 0.41 -0.75 4.34 4.03 1jpaA1 ARG 736 HB2 0.02 -0.02 0.02 -0.04 1.90 1.88 1jpaA1 ARG 736 HB3 0.01 0.14 0.17 -0.04 1.80 2.08 1jpaA1 ARG 736 HG2 0.01 0.01 -0.05 -0.04 1.67 1.59 1jpaA1 ARG 736 HG3 0.01 0.02 -0.34 -0.04 1.67 1.32 1jpaA1 ARG 736 HD2 0.02 -0.11 -0.02 -0.04 3.22 3.07 1jpaA1 ARG 736 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 1jpaA1 GLY 737 H 0.01 0.54 -0.12 -0.55 8.43 8.32 1jpaA1 GLY 737 HA2 0.03 -0.02 0.43 -0.51 4.01 3.94 1jpaA1 GLY 737 HA3 0.01 0.10 0.38 -0.51 4.01 3.99 1jpaA1 ILE 738 H 0.05 0.49 -0.24 -0.55 8.25 8.00 1jpaA1 ILE 738 HA 0.01 0.06 0.40 -0.75 4.18 3.90 1jpaA1 ILE 738 HB 0.22 0.12 0.10 -0.04 1.89 2.29 1jpaA1 ILE 738 HG12 0.01 -0.07 -0.13 -0.04 1.49 1.25 1jpaA1 ILE 738 HG13 0.02 0.22 0.03 -0.04 1.21 1.44 1jpaA1 ILE 738 HG23 0.17 -0.03 -0.17 -0.04 0.93 0.86 1jpaA1 ILE 738 HD13 0.01 -0.03 -0.15 -0.04 0.88 0.67 1jpaA1 ALA 739 H 0.10 0.60 -0.13 -0.55 8.40 8.42 1jpaA1 ALA 739 HA -0.28 -0.03 0.40 -0.75 4.34 3.67 1jpaA1 ALA 739 HB3 -0.13 0.03 0.07 -0.04 1.41 1.34 1jpaA1 ALA 740 H -0.02 0.59 -0.25 -0.55 8.40 8.17 1jpaA1 ALA 740 HA -0.04 -0.01 0.46 -0.75 4.34 4.00 1jpaA1 ALA 740 HB3 0.08 0.05 0.10 -0.04 1.41 1.60 1jpaA1 GLY 741 H -0.09 0.62 -0.05 -0.55 8.43 8.36 1jpaA1 GLY 741 HA2 -0.54 -0.05 0.39 -0.51 4.01 3.30 1jpaA1 GLY 741 HA3 -0.15 0.22 0.33 -0.51 4.01 3.89 1jpaA1 MET 742 H -0.29 0.57 -0.21 -0.55 8.47 7.99 1jpaA1 MET 742 HA -0.36 0.03 0.44 -0.75 4.52 3.88 1jpaA1 MET 742 HB2 -0.96 0.11 0.15 -0.04 2.15 1.40 1jpaA1 MET 742 HB3 -1.97 -0.10 0.00 -0.04 2.03 -0.08 1jpaA1 MET 742 HG2 -0.22 0.18 0.03 -0.04 2.63 2.58 1jpaA1 MET 742 HG3 -0.28 -0.04 -0.03 -0.04 2.56 2.18 1jpaA1 MET 742 HE3 -0.11 -0.03 0.04 -0.04 2.10 1.96 1jpaA1 LYS 743 H -0.30 0.66 -0.13 -0.55 8.42 8.10 1jpaA1 LYS 743 HA 0.01 -0.13 0.46 -0.75 4.32 3.90 1jpaA1 LYS 743 HB2 -0.02 0.22 0.10 -0.04 1.87 2.13 1jpaA1 LYS 743 HB3 -0.04 0.13 0.11 -0.04 1.79 1.95 1jpaA1 LYS 743 HG2 0.08 -0.22 -0.07 -0.04 1.46 1.22 1jpaA1 LYS 743 HG3 0.04 0.01 -0.20 -0.04 1.46 1.28 1jpaA1 LYS 743 HD2 0.03 0.08 -0.10 -0.04 1.69 1.66 1jpaA1 LYS 743 HD3 0.01 0.00 -0.23 -0.04 1.68 1.43 1jpaA1 LYS 743 HE2 0.03 -0.10 0.00 -0.04 2.99 2.88 1jpaA1 LYS 743 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 1jpaA1 TYR 744 H -0.16 0.53 -0.23 -0.55 8.29 7.88 1jpaA1 TYR 744 HA -0.12 0.03 0.36 -0.75 4.56 4.08 1jpaA1 TYR 744 HB2 -0.44 -0.01 0.10 -0.04 3.06 2.67 1jpaA1 TYR 744 HB3 -0.55 0.17 0.16 -0.04 2.98 2.71 1jpaA1 TYR 744 HD2 -0.15 0.01 -0.10 -0.04 7.15 6.87 1jpaA1 TYR 744 HE2 -0.03 0.03 -0.05 -0.04 6.85 6.76 1jpaA1 LEU 745 H -0.16 0.44 -0.11 -0.55 8.37 7.99 1jpaA1 LEU 745 HA -0.45 0.06 0.40 -0.75 4.35 3.61 1jpaA1 LEU 745 HB2 -0.13 0.01 0.16 -0.04 1.64 1.64 1jpaA1 LEU 745 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.56 1jpaA1 LEU 745 HG -0.17 0.30 0.08 -0.04 1.64 1.81 1jpaA1 LEU 745 HD13 0.12 -0.04 -0.09 -0.04 0.93 0.88 1jpaA1 LEU 745 HD23 -1.01 -0.01 -0.08 -0.04 0.89 -0.25 1jpaA1 ALA 746 H -0.13 0.69 -0.05 -0.55 8.40 8.36 1jpaA1 ALA 746 HA 0.03 0.00 0.45 -0.75 4.34 4.07 1jpaA1 ALA 746 HB3 0.12 -0.01 0.18 -0.04 1.41 1.66 1jpaA1 ASP 747 H -0.10 0.61 -0.17 -0.55 8.40 8.19 1jpaA1 ASP 747 HA -0.03 -0.05 0.43 -0.75 4.63 4.23 1jpaA1 ASP 747 HB2 -0.18 0.18 0.19 -0.04 2.71 2.86 1jpaA1 ASP 747 HB3 -0.09 0.03 0.03 -0.04 2.70 2.63 1jpaA1 MET 748 H -0.20 0.32 -0.39 -0.55 8.47 7.65 1jpaA1 MET 748 HA -0.05 0.24 0.59 -0.75 4.52 4.54 1jpaA1 MET 748 HB2 -0.14 0.07 0.11 -0.04 2.15 2.15 1jpaA1 MET 748 HB3 0.13 -0.14 0.05 -0.04 2.03 2.03 1jpaA1 MET 748 HG2 -0.74 0.16 0.01 -0.04 2.63 2.02 1jpaA1 MET 748 HG3 -0.55 -0.11 -0.09 -0.04 2.56 1.77 1jpaA1 MET 748 HE3 0.22 0.03 -0.26 -0.04 2.10 2.05 1jpaA1 ASN 749 H 0.00 0.39 -0.59 -0.55 8.53 7.79 1jpaA1 ASN 749 HA 0.05 0.01 0.31 -0.75 4.76 4.38 1jpaA1 ASN 749 HB2 0.06 0.03 -0.16 -0.04 2.88 2.77 1jpaA1 ASN 749 HB3 0.14 0.17 0.31 -0.04 2.79 3.37 1jpaA1 ASN 749 HD21 0.07 -0.08 0.08 -0.04 7.03 7.06 1jpaA1 ASN 749 HD22 0.10 0.08 0.10 -0.04 7.74 7.98 1jpaA1 TYR 750 H 0.06 0.65 -0.06 -0.55 8.29 8.40 1jpaA1 TYR 750 HA -0.17 0.15 0.80 -0.75 4.56 4.58 1jpaA1 TYR 750 HB2 -0.27 0.06 -0.13 -0.04 3.06 2.68 1jpaA1 TYR 750 HB3 -0.27 -0.03 0.01 -0.04 2.98 2.65 1jpaA1 TYR 750 HD2 -1.13 -0.04 -0.22 -0.04 7.15 5.71 1jpaA1 TYR 750 HE2 -0.17 -0.05 -0.14 -0.04 6.85 6.45 1jpaA1 VAL 751 H -0.44 0.27 0.01 -0.55 8.24 7.53 1jpaA1 VAL 751 HA -0.05 0.03 0.60 -0.75 4.13 3.95 1jpaA1 VAL 751 HB -0.15 0.09 0.02 -0.04 2.12 2.04 1jpaA1 VAL 751 HG13 0.09 -0.02 -0.39 -0.04 0.97 0.61 1jpaA1 VAL 751 HG23 0.02 0.03 -0.18 -0.04 0.95 0.78 1jpaA1 HIS 752 H 0.08 0.11 0.05 -0.55 8.41 8.11 1jpaA1 HIS 752 HA -0.09 0.18 0.34 -0.75 4.63 4.31 1jpaA1 HIS 752 HB2 0.08 0.07 0.05 -0.04 3.26 3.42 1jpaA1 HIS 752 HB3 0.05 -0.14 0.07 -0.04 3.20 3.14 1jpaA1 HIS 752 HD2 -0.08 -0.02 -0.10 -0.04 6.97 6.72 1jpaA1 HIS 752 HE1 -0.13 0.10 -0.09 -0.04 7.75 7.60 1jpaA1 ARG 753 H 0.18 0.01 -0.08 -0.55 8.46 8.01 1jpaA1 ARG 753 HA 0.28 -0.04 0.26 -0.75 4.34 4.08 1jpaA1 ARG 753 HB2 -0.21 0.36 0.17 -0.04 1.90 2.18 1jpaA1 ARG 753 HB3 -0.41 -0.02 0.04 -0.04 1.80 1.37 1jpaA1 ARG 753 HG2 -0.21 -0.12 -0.16 -0.04 1.67 1.14 1jpaA1 ARG 753 HG3 -0.23 0.15 -0.58 -0.04 1.67 0.96 1jpaA1 ARG 753 HD2 -0.38 0.06 -0.09 -0.04 3.22 2.77 1jpaA1 ARG 753 HD3 -1.03 -0.02 -0.06 -0.04 3.22 2.07 1jpaA1 ASP 754 H 0.62 0.14 -0.69 -0.55 8.40 7.92 1jpaA1 ASP 754 HA 0.12 0.20 0.71 -0.75 4.63 4.91 1jpaA1 ASP 754 HB2 0.02 0.04 -0.05 -0.04 2.71 2.68 1jpaA1 ASP 754 HB3 0.12 0.09 0.13 -0.04 2.70 3.00 1jpaA1 LEU 755 H 0.15 0.06 -0.15 -0.55 8.37 7.88 1jpaA1 LEU 755 HA -0.36 0.10 0.49 -0.75 4.35 3.82 1jpaA1 LEU 755 HB2 -0.10 -0.06 0.06 -0.04 1.64 1.49 1jpaA1 LEU 755 HB3 0.16 0.00 0.09 -0.04 1.64 1.85 1jpaA1 LEU 755 HG 0.13 0.01 -0.39 -0.04 1.64 1.35 1jpaA1 LEU 755 HD13 -0.12 -0.01 -0.07 -0.04 0.93 0.69 1jpaA1 LEU 755 HD23 0.29 0.03 -0.03 -0.04 0.89 1.14 1jpaA1 ALA 756 H -0.15 0.32 0.17 -0.55 8.40 8.20 1jpaA1 ALA 756 HA 0.11 0.14 0.46 -0.75 4.34 4.29 1jpaA1 ALA 756 HB3 -0.79 0.05 -0.14 -0.04 1.41 0.49 1jpaA1 ALA 757 H 0.18 0.26 0.10 -0.55 8.40 8.39 1jpaA1 ALA 757 HA 0.02 0.12 0.32 -0.75 4.34 4.04 1jpaA1 ALA 757 HB3 0.11 0.04 0.01 -0.04 1.41 1.53 1jpaA1 ARG 758 H -0.09 0.14 -0.30 -0.55 8.46 7.66 1jpaA1 ARG 758 HA -0.02 -0.06 0.43 -0.75 4.34 3.93 1jpaA1 ARG 758 HB2 -0.07 0.04 0.07 -0.04 1.90 1.90 1jpaA1 ARG 758 HB3 -0.07 0.00 0.06 -0.04 1.80 1.75 1jpaA1 ARG 758 HG2 -0.37 -0.08 -0.08 -0.04 1.67 1.10 1jpaA1 ARG 758 HG3 -0.21 0.11 -0.28 -0.04 1.67 1.25 1jpaA1 ARG 758 HD2 -0.14 0.01 -0.08 -0.04 3.22 2.96 1jpaA1 ARG 758 HD3 -0.24 0.01 -0.04 -0.04 3.22 2.91 1jpaA1 ASN 759 H -0.11 0.55 -0.45 -0.55 8.53 7.96 1jpaA1 ASN 759 HA -0.07 0.15 0.79 -0.75 4.76 4.87 1jpaA1 ASN 759 HB2 -0.15 -0.01 0.14 -0.04 2.88 2.83 1jpaA1 ASN 759 HB3 -0.08 0.04 0.08 -0.04 2.79 2.78 1jpaA1 ASN 759 HD21 -0.13 -0.08 -0.23 -0.04 7.03 6.54 1jpaA1 ASN 759 HD22 -0.14 0.38 0.01 -0.04 7.74 7.96 1jpaA1 ILE 760 H -0.05 0.41 -0.22 -0.55 8.25 7.84 1jpaA1 ILE 760 HA -0.07 0.23 0.91 -0.75 4.18 4.50 1jpaA1 ILE 760 HB -0.03 -0.04 0.12 -0.04 1.89 1.91 1jpaA1 ILE 760 HG12 -0.05 0.03 -0.25 -0.04 1.49 1.17 1jpaA1 ILE 760 HG13 -0.02 -0.03 -0.16 -0.04 1.21 0.97 1jpaA1 ILE 760 HG23 -0.04 0.03 -0.22 -0.04 0.93 0.66 1jpaA1 ILE 760 HD13 -0.08 0.03 -0.15 -0.04 0.88 0.63 1jpaA1 LEU 761 H -0.05 0.66 0.23 -0.55 8.37 8.66 1jpaA1 LEU 761 HA -0.08 0.26 0.80 -0.75 4.35 4.58 1jpaA1 LEU 761 HB2 -0.06 -0.00 -0.04 -0.04 1.64 1.50 1jpaA1 LEU 761 HB3 -0.10 -0.02 -0.07 -0.04 1.64 1.40 1jpaA1 LEU 761 HG -0.04 -0.02 -0.28 -0.04 1.64 1.26 1jpaA1 LEU 761 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.77 1jpaA1 LEU 761 HD23 -0.05 0.01 -0.23 -0.04 0.89 0.58 1jpaA1 VAL 762 H -0.19 0.60 0.09 -0.55 8.24 8.19 1jpaA1 VAL 762 HA -0.19 0.34 0.92 -0.75 4.13 4.44 1jpaA1 VAL 762 HB -0.58 0.02 -0.20 -0.04 2.12 1.32 1jpaA1 VAL 762 HG13 -0.55 0.05 -0.24 -0.04 0.97 0.18 1jpaA1 VAL 762 HG23 -0.14 0.01 -0.34 -0.04 0.95 0.43 1jpaA1 ASN 763 H -0.18 0.54 0.12 -0.55 8.53 8.47 1jpaA1 ASN 763 HA -0.23 -0.01 0.83 -0.75 4.76 4.60 1jpaA1 ASN 763 HB2 -0.11 -0.01 0.22 -0.04 2.88 2.94 1jpaA1 ASN 763 HB3 -0.12 0.15 0.04 -0.04 2.79 2.83 1jpaA1 ASN 763 HD21 -0.06 0.04 -0.00 -0.04 7.03 6.97 1jpaA1 ASN 763 HD22 -0.06 0.11 0.02 -0.04 7.74 7.77 1jpaA1 SER 764 H -0.12 0.17 0.19 -0.55 8.46 8.16 1jpaA1 SER 764 HA -0.09 0.15 0.39 -0.75 4.49 4.19 1jpaA1 SER 764 HB2 -0.03 0.09 0.10 -0.04 3.95 4.06 1jpaA1 SER 764 HB3 -0.07 -0.02 0.14 -0.04 3.93 3.95 1jpaA1 ASN 765 H -0.07 -0.00 -0.32 -0.55 8.53 7.59 1jpaA1 ASN 765 HA -0.02 0.26 0.72 -0.75 4.76 4.96 1jpaA1 ASN 765 HB2 -0.05 -0.06 0.04 -0.04 2.88 2.78 1jpaA1 ASN 765 HB3 -0.03 0.06 0.14 -0.04 2.79 2.92 1jpaA1 ASN 765 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.00 1jpaA1 ASN 765 HD22 -0.03 -0.00 0.01 -0.04 7.74 7.68 1jpaA1 LEU 766 H -0.12 0.47 -0.53 -0.55 8.37 7.64 1jpaA1 LEU 766 HA -0.20 0.09 0.17 -0.75 4.35 3.66 1jpaA1 LEU 766 HB2 -0.08 0.20 0.11 -0.04 1.64 1.83 1jpaA1 LEU 766 HB3 -0.17 -0.04 0.09 -0.04 1.64 1.48 1jpaA1 LEU 766 HG -0.00 -0.00 -0.45 -0.04 1.64 1.14 1jpaA1 LEU 766 HD13 -0.11 -0.01 -0.07 -0.04 0.93 0.70 1jpaA1 LEU 766 HD23 0.09 0.02 -0.10 -0.04 0.89 0.86 1jpaA1 VAL 767 H -0.10 -0.12 -0.48 -0.55 8.24 7.00 1jpaA1 VAL 767 HA -0.06 0.12 0.46 -0.75 4.13 3.89 1jpaA1 VAL 767 HB -0.07 -0.16 0.04 -0.04 2.12 1.89 1jpaA1 VAL 767 HG13 -0.04 0.03 -0.21 -0.04 0.97 0.70 1jpaA1 VAL 767 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.81 1jpaA1 CYS 768 H -0.05 0.15 0.20 -0.55 8.50 8.25 1jpaA1 CYS 768 HA -0.08 0.32 0.87 -0.75 4.58 4.93 1jpaA1 CYS 768 HB2 -0.03 -0.00 0.15 -0.04 2.97 3.05 1jpaA1 CYS 768 HB3 -0.04 -0.04 -0.08 -0.04 2.97 2.77 1jpaA1 LYS 769 H -0.05 0.65 0.25 -0.55 8.42 8.71 1jpaA1 LYS 769 HA -0.01 0.29 0.89 -0.75 4.32 4.74 1jpaA1 LYS 769 HB2 -0.01 -0.09 -0.12 -0.04 1.87 1.60 1jpaA1 LYS 769 HB3 0.03 -0.03 -0.47 -0.04 1.79 1.28 1jpaA1 LYS 769 HG2 -0.01 0.16 -0.27 -0.04 1.46 1.30 1jpaA1 LYS 769 HG3 -0.04 -0.06 -0.53 -0.04 1.46 0.79 1jpaA1 LYS 769 HD2 -0.01 -0.12 -0.21 -0.04 1.69 1.31 1jpaA1 LYS 769 HD3 0.02 0.09 -0.33 -0.04 1.68 1.42 1jpaA1 LYS 769 HE2 -0.03 0.30 0.01 -0.04 2.99 3.23 1jpaA1 LYS 769 HE3 -0.04 -0.16 -0.12 -0.04 2.99 2.63 1jpaA1 VAL 770 H 0.00 0.76 0.32 -0.55 8.24 8.77 1jpaA1 VAL 770 HA -0.08 0.04 0.58 -0.75 4.13 3.92 1jpaA1 VAL 770 HB 0.06 -0.01 0.18 -0.04 2.12 2.32 1jpaA1 VAL 770 HG13 -0.16 0.00 -0.07 -0.04 0.97 0.71 1jpaA1 VAL 770 HG23 -0.08 0.00 0.05 -0.04 0.95 0.88 1jpaA1 SER 771 H -0.15 0.54 0.36 -0.55 8.46 8.67 1jpaA1 SER 771 HA -0.10 0.11 0.72 -0.75 4.49 4.47 1jpaA1 SER 771 HB2 -0.02 -0.00 -0.14 -0.04 3.95 3.75 1jpaA1 SER 771 HB3 -0.07 0.13 -0.04 -0.04 3.93 3.91 1jpaA1 ASP 772 H -0.11 0.07 0.11 -0.55 8.40 7.93 1jpaA1 ASP 772 HA -0.08 -0.01 0.34 -0.75 4.63 4.13 1jpaA1 ASP 772 HB2 -0.06 -0.06 -0.10 -0.04 2.71 2.45 1jpaA1 ASP 772 HB3 0.01 0.29 0.12 -0.04 2.70 3.08 1jpaA1 PHE 773 H -0.01 0.04 -0.05 -0.55 8.34 7.77 1jpaA1 PHE 773 HA -0.06 0.29 0.54 -0.75 4.62 4.62 1jpaA1 PHE 773 HB2 -0.06 -0.01 0.08 -0.04 3.15 3.13 1jpaA1 PHE 773 HB3 -0.08 0.04 0.03 -0.04 3.06 3.01 1jpaA1 PHE 773 HD2 -0.12 -0.02 -0.11 -0.04 7.28 6.99 1jpaA1 PHE 773 HE2 -0.10 0.02 -0.10 -0.04 7.38 7.16 1jpaA1 PHE 773 HZ -0.07 -0.02 -0.15 -0.04 7.32 7.03 1jpaA1 PRO 797 HA 0.39 -0.01 0.12 -0.51 4.44 4.43 1jpaA1 PRO 797 HB2 0.14 0.05 -0.04 -0.04 2.28 2.39 1jpaA1 PRO 797 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1jpaA1 PRO 797 HG2 0.10 -0.01 -0.05 -0.04 2.03 2.03 1jpaA1 PRO 797 HG3 0.06 0.04 -0.01 -0.04 2.03 2.08 1jpaA1 PRO 797 HD2 0.09 -0.02 0.05 -0.04 3.68 3.76 1jpaA1 PRO 797 HD3 0.04 0.04 0.04 -0.04 3.65 3.73 1jpaA1 ILE 798 H 0.16 0.20 0.08 -0.55 8.25 8.14 1jpaA1 ILE 798 HA 0.07 0.10 0.37 -0.75 4.18 3.97 1jpaA1 ILE 798 HB 0.04 -0.06 0.14 -0.04 1.89 1.97 1jpaA1 ILE 798 HG12 0.02 0.06 0.05 -0.04 1.49 1.58 1jpaA1 ILE 798 HG13 0.06 -0.00 0.10 -0.04 1.21 1.32 1jpaA1 ILE 798 HG23 -0.07 0.01 -0.16 -0.04 0.93 0.67 1jpaA1 ILE 798 HD13 0.00 -0.00 0.02 -0.04 0.88 0.86 1jpaA1 ARG 799 H 0.11 0.09 -0.19 -0.55 8.46 7.92 1jpaA1 ARG 799 HA -0.19 0.14 0.39 -0.75 4.34 3.93 1jpaA1 ARG 799 HB2 -0.27 0.03 0.03 -0.04 1.90 1.65 1jpaA1 ARG 799 HB3 -0.24 -0.04 -0.01 -0.04 1.80 1.48 1jpaA1 ARG 799 HG2 -0.05 -0.13 -0.12 -0.04 1.67 1.33 1jpaA1 ARG 799 HG3 -1.21 0.00 -0.23 -0.04 1.67 0.20 1jpaA1 ARG 799 HD2 -0.26 -0.06 -0.04 -0.04 3.22 2.82 1jpaA1 ARG 799 HD3 -0.23 0.39 -0.03 -0.04 3.22 3.31 1jpaA1 TRP 800 H 0.37 0.43 -0.77 -0.55 7.97 7.47 1jpaA1 TRP 800 HA 0.20 0.13 0.79 -0.75 4.62 4.99 1jpaA1 TRP 800 HB2 0.10 0.07 0.01 -0.04 3.23 3.37 1jpaA1 TRP 800 HB3 0.15 0.03 0.02 -0.04 3.23 3.38 1jpaA1 TRP 800 HD1 0.12 0.13 0.12 -0.04 7.22 7.56 1jpaA1 TRP 800 HE1 0.08 -0.15 -0.01 -0.04 10.20 10.08 1jpaA1 TRP 800 HE3 0.06 -0.11 -0.19 -0.04 7.59 7.31 1jpaA1 TRP 800 HZ2 0.07 -0.01 -0.01 -0.04 7.44 7.44 1jpaA1 TRP 800 HZ3 0.05 -0.00 -0.06 -0.04 7.13 7.08 1jpaA1 TRP 800 HH2 0.06 0.03 -0.02 -0.04 7.19 7.21 1jpaA1 THR 801 H 0.18 0.34 -0.05 -0.55 8.28 8.21 1jpaA1 THR 801 HA 0.15 0.06 0.82 -0.75 4.39 4.67 1jpaA1 THR 801 HB -0.01 0.05 0.06 -0.04 4.32 4.38 1jpaA1 THR 801 HG23 -0.08 0.01 -0.09 -0.04 1.22 1.03 1jpaA1 ALA 802 H -0.21 0.05 0.17 -0.55 8.40 7.86 1jpaA1 ALA 802 HA -1.98 0.24 0.44 -0.75 4.34 2.29 1jpaA1 ALA 802 HB3 -0.33 -0.00 0.19 -0.04 1.41 1.23 1jpaA1 PRO 803 HA -0.33 0.11 0.46 -0.51 4.44 4.16 1jpaA1 PRO 803 HB2 -0.26 -0.00 0.14 -0.04 2.28 2.11 1jpaA1 PRO 803 HB3 -0.22 0.05 0.09 -0.04 2.02 1.90 1jpaA1 PRO 803 HG2 -0.44 0.12 0.08 -0.04 2.03 1.75 1jpaA1 PRO 803 HG3 -0.52 0.09 0.08 -0.04 2.03 1.65 1jpaA1 PRO 803 HD2 -1.07 0.13 0.22 -0.04 3.68 2.92 1jpaA1 PRO 803 HD3 -2.58 0.23 0.22 -0.04 3.65 1.47 1jpaA1 GLU 804 H -0.25 0.23 -0.03 -0.55 8.60 8.00 1jpaA1 GLU 804 HA 0.06 0.07 0.42 -0.75 4.29 4.08 1jpaA1 GLU 804 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 1jpaA1 GLU 804 HB3 -0.06 0.07 0.15 -0.04 1.99 2.12 1jpaA1 GLU 804 HG2 -0.14 0.13 -0.17 -0.04 2.34 2.11 1jpaA1 GLU 804 HG3 -0.07 -0.00 -0.01 -0.04 2.34 2.21 1jpaA1 ALA 805 H -0.30 0.12 -0.46 -0.55 8.40 7.21 1jpaA1 ALA 805 HA -0.44 -0.05 0.23 -0.75 4.34 3.33 1jpaA1 ALA 805 HB3 -0.80 0.05 -0.03 -0.04 1.41 0.60 1jpaA1 ILE 806 H -0.26 0.38 -0.25 -0.55 8.25 7.57 1jpaA1 ILE 806 HA -0.11 0.08 0.52 -0.75 4.18 3.92 1jpaA1 ILE 806 HB -0.19 0.08 0.13 -0.04 1.89 1.87 1jpaA1 ILE 806 HG12 -0.08 -0.07 -0.05 -0.04 1.49 1.25 1jpaA1 ILE 806 HG13 -0.20 0.14 -0.13 -0.04 1.21 0.97 1jpaA1 ILE 806 HG23 -0.10 -0.02 -0.09 -0.04 0.93 0.68 1jpaA1 ILE 806 HD13 -0.14 0.03 -0.04 -0.04 0.88 0.68 1jpaA1 GLN 807 H -0.20 0.48 -0.02 -0.55 8.47 8.19 1jpaA1 GLN 807 HA -0.25 0.10 0.55 -0.75 4.36 4.01 1jpaA1 GLN 807 HB2 -0.28 0.02 0.09 -0.04 2.15 1.94 1jpaA1 GLN 807 HB3 -0.46 -0.07 0.16 -0.04 2.02 1.61 1jpaA1 GLN 807 HG2 -1.48 -0.00 -0.17 -0.04 2.40 0.71 1jpaA1 GLN 807 HG3 -0.46 -0.00 0.02 -0.04 2.39 1.91 1jpaA1 GLN 807 HE21 -0.12 -0.01 -0.01 -0.04 6.97 6.79 1jpaA1 GLN 807 HE22 -0.21 -0.00 -0.01 -0.04 7.69 7.43 1jpaA1 TYR 808 H -0.06 0.46 0.11 -0.55 8.29 8.25 1jpaA1 TYR 808 HA -0.04 0.22 0.83 -0.75 4.56 4.81 1jpaA1 TYR 808 HB2 -0.07 -0.02 0.09 -0.04 3.06 3.02 1jpaA1 TYR 808 HB3 -0.03 -0.00 0.15 -0.04 2.98 3.06 1jpaA1 TYR 808 HD2 -0.06 0.03 0.07 -0.04 7.15 7.14 1jpaA1 TYR 808 HE2 -0.05 -0.01 -0.01 -0.04 6.85 6.74 1jpaA1 ARG 809 H -0.06 0.17 -0.62 -0.55 8.46 7.40 1jpaA1 ARG 809 HA -0.03 0.40 0.32 -0.75 4.34 4.27 1jpaA1 ARG 809 HB2 0.09 0.11 -0.13 -0.04 1.90 1.93 1jpaA1 ARG 809 HB3 0.20 -0.08 0.19 -0.04 1.80 2.06 1jpaA1 ARG 809 HG2 0.09 0.05 -0.01 -0.04 1.67 1.76 1jpaA1 ARG 809 HG3 0.02 0.05 -0.26 -0.04 1.67 1.44 1jpaA1 ARG 809 HD2 0.06 -0.01 -0.07 -0.04 3.22 3.16 1jpaA1 ARG 809 HD3 0.09 -0.05 -0.01 -0.04 3.22 3.22 1jpaA1 LYS 810 H -0.06 0.16 -0.45 -0.55 8.42 7.51 1jpaA1 LYS 810 HA 0.06 0.18 0.65 -0.75 4.32 4.46 1jpaA1 LYS 810 HB2 -0.04 -0.11 -0.03 -0.04 1.87 1.64 1jpaA1 LYS 810 HB3 -0.02 -0.04 -0.06 -0.04 1.79 1.64 1jpaA1 LYS 810 HG2 0.02 0.08 -0.07 -0.04 1.46 1.46 1jpaA1 LYS 810 HG3 0.09 0.04 -0.15 -0.04 1.46 1.41 1jpaA1 LYS 810 HD2 -0.11 -0.07 -0.01 -0.04 1.69 1.45 1jpaA1 LYS 810 HD3 -0.07 -0.03 -0.03 -0.04 1.68 1.51 1jpaA1 LYS 810 HE2 -0.06 0.05 -0.00 -0.04 2.99 2.93 1jpaA1 LYS 810 HE3 -0.22 0.01 0.02 -0.04 2.99 2.75 1jpaA1 PHE 811 H 0.28 0.35 0.11 -0.55 8.34 8.54 1jpaA1 PHE 811 HA 0.02 0.02 0.79 -0.75 4.62 4.70 1jpaA1 PHE 811 HB2 -0.00 0.07 0.12 -0.04 3.15 3.30 1jpaA1 PHE 811 HB3 0.00 -0.06 -0.07 -0.04 3.06 2.90 1jpaA1 PHE 811 HD2 0.02 0.04 -0.05 -0.04 7.28 7.26 1jpaA1 PHE 811 HE2 0.02 0.08 -0.02 -0.04 7.38 7.43 1jpaA1 PHE 811 HZ 0.01 0.01 -0.08 -0.04 7.32 7.22 1jpaA1 THR 812 H 0.10 0.12 0.25 -0.55 8.28 8.20 1jpaA1 THR 812 HA 0.08 0.31 0.75 -0.75 4.39 4.78 1jpaA1 THR 812 HB 0.05 -0.02 0.17 -0.04 4.32 4.47 1jpaA1 THR 812 HG23 0.03 0.06 -0.33 -0.04 1.22 0.94 1jpaA1 SER 813 H 0.08 0.31 0.17 -0.55 8.46 8.47 1jpaA1 SER 813 HA 0.20 0.07 0.54 -0.75 4.49 4.55 1jpaA1 SER 813 HB2 0.09 0.04 0.13 -0.04 3.95 4.18 1jpaA1 SER 813 HB3 0.24 0.01 0.12 -0.04 3.93 4.25 1jpaA1 ALA 814 H 0.05 0.09 -0.16 -0.55 8.40 7.84 1jpaA1 ALA 814 HA -0.02 0.20 0.45 -0.75 4.34 4.22 1jpaA1 ALA 814 HB3 0.02 0.06 0.05 -0.04 1.41 1.50 1jpaA1 SER 815 H 0.08 0.02 -0.40 -0.55 8.46 7.63 1jpaA1 SER 815 HA 0.08 0.12 0.62 -0.75 4.49 4.56 1jpaA1 SER 815 HB2 -0.02 0.05 0.24 -0.04 3.95 4.18 1jpaA1 SER 815 HB3 0.12 0.16 0.28 -0.04 3.93 4.45 1jpaA1 ASP 816 H 0.20 0.33 -0.07 -0.55 8.40 8.31 1jpaA1 ASP 816 HA 0.30 0.02 0.46 -0.75 4.63 4.65 1jpaA1 ASP 816 HB2 0.41 0.19 0.24 -0.04 2.71 3.51 1jpaA1 ASP 816 HB3 0.43 0.01 0.07 -0.04 2.70 3.17 1jpaA1 VAL 817 H 0.12 0.26 -0.45 -0.55 8.24 7.62 1jpaA1 VAL 817 HA -0.05 -0.02 0.48 -0.75 4.13 3.79 1jpaA1 VAL 817 HB -0.07 0.17 0.20 -0.04 2.12 2.38 1jpaA1 VAL 817 HG13 -0.16 0.07 -0.07 -0.04 0.97 0.77 1jpaA1 VAL 817 HG23 -0.92 0.06 0.05 -0.04 0.95 0.10 1jpaA1 TRP 818 H 0.37 0.26 -0.19 -0.55 7.97 7.87 1jpaA1 TRP 818 HA 0.24 0.28 0.40 -0.75 4.62 4.79 1jpaA1 TRP 818 HB2 0.12 0.08 0.19 -0.04 3.23 3.59 1jpaA1 TRP 818 HB3 0.13 0.03 0.21 -0.04 3.23 3.56 1jpaA1 TRP 818 HD1 0.16 0.12 -0.73 -0.04 7.22 6.73 1jpaA1 TRP 818 HE1 -0.12 0.05 -0.32 -0.04 10.20 9.77 1jpaA1 TRP 818 HE3 0.13 0.13 -0.04 -0.04 7.59 7.77 1jpaA1 TRP 818 HZ2 -0.21 -0.01 -0.04 -0.04 7.44 7.15 1jpaA1 TRP 818 HZ3 0.09 0.10 -0.50 -0.04 7.13 6.78 1jpaA1 TRP 818 HH2 -0.02 0.03 -0.00 -0.04 7.19 7.16 1jpaA1 SER 819 H 0.48 0.24 -0.21 -0.55 8.46 8.43 1jpaA1 SER 819 HA 0.52 0.19 0.46 -0.75 4.49 4.91 1jpaA1 SER 819 HB2 0.35 0.01 0.20 -0.04 3.95 4.47 1jpaA1 SER 819 HB3 0.36 0.17 0.12 -0.04 3.93 4.54 1jpaA1 TYR 820 H 0.42 0.57 -0.17 -0.55 8.29 8.56 1jpaA1 TYR 820 HA 0.18 -0.08 0.32 -0.75 4.56 4.23 1jpaA1 TYR 820 HB2 0.42 -0.01 0.09 -0.04 3.06 3.52 1jpaA1 TYR 820 HB3 0.14 0.21 0.15 -0.04 2.98 3.43 1jpaA1 TYR 820 HD2 0.06 0.05 -0.16 -0.04 7.15 7.06 1jpaA1 TYR 820 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.71 1jpaA1 GLY 821 H 0.14 0.51 -0.43 -0.55 8.43 8.11 1jpaA1 GLY 821 HA2 -0.30 -0.03 0.42 -0.51 4.01 3.58 1jpaA1 GLY 821 HA3 -0.49 0.17 0.29 -0.51 4.01 3.47 1jpaA1 ILE 822 H 0.36 0.49 -0.14 -0.55 8.25 8.41 1jpaA1 ILE 822 HA 0.28 0.02 0.45 -0.75 4.18 4.17 1jpaA1 ILE 822 HB 0.26 0.16 0.21 -0.04 1.89 2.48 1jpaA1 ILE 822 HG12 0.22 0.22 0.07 -0.04 1.49 1.96 1jpaA1 ILE 822 HG13 0.04 0.09 0.13 -0.04 1.21 1.43 1jpaA1 ILE 822 HG23 -0.57 -0.05 -0.02 -0.04 0.93 0.24 1jpaA1 ILE 822 HD13 -0.53 -0.04 -0.02 -0.04 0.88 0.25 1jpaA1 VAL 823 H 0.14 0.55 -0.24 -0.55 8.24 8.14 1jpaA1 VAL 823 HA 0.20 -0.13 0.38 -0.75 4.13 3.83 1jpaA1 VAL 823 HB -0.22 0.25 0.09 -0.04 2.12 2.19 1jpaA1 VAL 823 HG13 -0.04 -0.04 -0.17 -0.04 0.97 0.68 1jpaA1 VAL 823 HG23 0.17 0.02 -0.17 -0.04 0.95 0.93 1jpaA1 MET 824 H -0.20 0.59 -0.21 -0.55 8.47 8.10 1jpaA1 MET 824 HA -0.16 -0.04 0.40 -0.75 4.52 3.97 1jpaA1 MET 824 HB2 -0.17 0.29 0.15 -0.04 2.15 2.38 1jpaA1 MET 824 HB3 -0.12 -0.06 -0.04 -0.04 2.03 1.77 1jpaA1 MET 824 HG2 -0.26 -0.10 0.00 -0.04 2.63 2.23 1jpaA1 MET 824 HG3 -0.73 0.22 0.02 -0.04 2.56 2.03 1jpaA1 MET 824 HE3 -0.08 -0.02 -0.04 -0.04 2.10 1.93 1jpaA1 TRP 825 H 0.27 0.45 -0.33 -0.55 7.97 7.81 1jpaA1 TRP 825 HA 0.00 0.04 0.41 -0.75 4.62 4.32 1jpaA1 TRP 825 HB2 0.23 0.07 0.11 -0.04 3.23 3.60 1jpaA1 TRP 825 HB3 -0.05 0.12 0.16 -0.04 3.23 3.41 1jpaA1 TRP 825 HD1 0.22 0.03 -0.07 -0.04 7.22 7.36 1jpaA1 TRP 825 HE1 0.01 0.45 -0.07 -0.04 10.20 10.55 1jpaA1 TRP 825 HE3 -0.25 0.08 -0.29 -0.04 7.59 7.09 1jpaA1 TRP 825 HZ2 -0.20 0.02 -0.07 -0.04 7.44 7.15 1jpaA1 TRP 825 HZ3 -0.42 0.03 -0.89 -0.04 7.13 5.81 1jpaA1 TRP 825 HH2 -1.12 0.00 -0.10 -0.04 7.19 5.92 1jpaA1 GLU 826 H 0.26 0.55 -0.02 -0.55 8.60 8.85 1jpaA1 GLU 826 HA 0.07 0.08 0.31 -0.75 4.29 4.00 1jpaA1 GLU 826 HB2 0.14 0.06 0.14 -0.04 2.09 2.39 1jpaA1 GLU 826 HB3 0.17 -0.08 0.02 -0.04 1.99 2.05 1jpaA1 GLU 826 HG2 0.33 0.11 0.03 -0.04 2.34 2.77 1jpaA1 GLU 826 HG3 0.30 0.35 0.05 -0.04 2.34 3.00 1jpaA1 VAL 827 H -0.02 0.67 -0.22 -0.55 8.24 8.12 1jpaA1 VAL 827 HA -0.11 -0.01 0.41 -0.75 4.13 3.66 1jpaA1 VAL 827 HB -0.10 0.13 0.13 -0.04 2.12 2.25 1jpaA1 VAL 827 HG13 -0.14 -0.00 -0.16 -0.04 0.97 0.63 1jpaA1 VAL 827 HG23 -0.04 -0.00 -0.04 -0.04 0.95 0.83 1jpaA1 MET 828 H -0.17 0.59 -0.09 -0.55 8.47 8.26 1jpaA1 MET 828 HA -0.24 0.05 0.50 -0.75 4.52 4.08 1jpaA1 MET 828 HB2 -0.20 0.07 0.10 -0.04 2.15 2.08 1jpaA1 MET 828 HB3 -0.14 -0.02 0.06 -0.04 2.03 1.89 1jpaA1 MET 828 HG2 -0.10 0.26 0.08 -0.04 2.63 2.83 1jpaA1 MET 828 HG3 -0.07 -0.08 -0.03 -0.04 2.56 2.35 1jpaA1 MET 828 HE3 -0.06 -0.00 0.03 -0.04 2.10 2.03 1jpaA1 SER 829 H -0.36 0.41 -0.41 -0.55 8.46 7.56 1jpaA1 SER 829 HA -0.27 0.10 0.65 -0.75 4.49 4.22 1jpaA1 SER 829 HB2 -0.63 0.03 0.03 -0.04 3.95 3.34 1jpaA1 SER 829 HB3 -0.58 -0.12 0.10 -0.04 3.93 3.29 1jpaA1 TYR 830 H -0.27 0.30 -0.51 -0.55 8.29 7.26 1jpaA1 TYR 830 HA -0.02 0.05 0.30 -0.75 4.56 4.13 1jpaA1 TYR 830 HB2 -0.06 0.08 -0.13 -0.04 3.06 2.91 1jpaA1 TYR 830 HB3 -0.04 0.09 0.14 -0.04 2.98 3.12 1jpaA1 TYR 830 HD2 -0.04 0.14 -0.08 -0.04 7.15 7.13 1jpaA1 TYR 830 HE2 0.04 0.07 0.06 -0.04 6.85 6.98 1jpaA1 GLY 831 H -0.02 0.77 0.03 -0.55 8.43 8.67 1jpaA1 GLY 831 HA2 0.09 -0.14 0.26 -0.51 4.01 3.72 1jpaA1 GLY 831 HA3 0.09 0.13 0.46 -0.51 4.01 4.19 1jpaA1 GLU 832 H -0.05 0.13 -0.36 -0.55 8.60 7.78 1jpaA1 GLU 832 HA 0.10 0.05 0.41 -0.75 4.29 4.09 1jpaA1 GLU 832 HB2 -0.03 0.17 0.05 -0.04 2.09 2.25 1jpaA1 GLU 832 HB3 -0.32 -0.05 -0.05 -0.04 1.99 1.53 1jpaA1 GLU 832 HG2 0.28 -0.02 -0.02 -0.04 2.34 2.54 1jpaA1 GLU 832 HG3 0.17 0.11 -0.17 -0.04 2.34 2.41 1jpaA1 ARG 833 H 0.16 0.08 0.12 -0.55 8.46 8.27 1jpaA1 ARG 833 HA 0.16 0.14 0.56 -0.75 4.34 4.45 1jpaA1 ARG 833 HB2 0.15 -0.00 0.07 -0.04 1.90 2.07 1jpaA1 ARG 833 HB3 0.12 -0.09 0.09 -0.04 1.80 1.87 1jpaA1 ARG 833 HG2 0.03 0.22 -0.20 -0.04 1.67 1.67 1jpaA1 ARG 833 HG3 0.14 -0.03 0.01 -0.04 1.67 1.75 1jpaA1 ARG 833 HD2 0.16 -0.06 -0.02 -0.04 3.22 3.26 1jpaA1 ARG 833 HD3 0.13 0.01 -0.06 -0.04 3.22 3.25 1jpaA1 PRO 834 HA -1.29 -0.01 0.41 -0.51 4.44 3.04 1jpaA1 PRO 834 HB2 -0.75 -0.01 0.04 -0.04 2.28 1.52 1jpaA1 PRO 834 HB3 -0.91 0.08 0.06 -0.04 2.02 1.21 1jpaA1 PRO 834 HG2 -1.13 -0.01 0.02 -0.04 2.03 0.87 1jpaA1 PRO 834 HG3 -0.16 0.07 0.03 -0.04 2.03 1.94 1jpaA1 PRO 834 HD2 -0.35 0.04 0.15 -0.04 3.68 3.48 1jpaA1 PRO 834 HD3 0.13 0.27 0.26 -0.04 3.65 4.27 1jpaA1 TYR 835 H -1.86 0.14 0.17 -0.55 8.29 6.19 1jpaA1 TYR 835 HA -0.59 0.00 0.29 -0.75 4.56 3.50 1jpaA1 TYR 835 HB2 -0.28 0.30 0.04 -0.04 3.06 3.08 1jpaA1 TYR 835 HB3 -0.13 -0.10 0.10 -0.04 2.98 2.81 1jpaA1 TYR 835 HD2 -0.29 0.04 -0.25 -0.04 7.15 6.60 1jpaA1 TYR 835 HE2 -0.38 0.16 -0.04 -0.04 6.85 6.55 1jpaA1 TRP 836 H -0.69 0.46 -0.33 -0.55 7.97 6.86 1jpaA1 TRP 836 HA 0.10 0.07 0.26 -0.75 4.62 4.29 1jpaA1 TRP 836 HB2 0.05 0.03 -0.04 -0.04 3.23 3.24 1jpaA1 TRP 836 HB3 0.07 -0.02 0.16 -0.04 3.23 3.39 1jpaA1 TRP 836 HD1 0.15 -0.01 0.03 -0.04 7.22 7.35 1jpaA1 TRP 836 HE1 0.25 0.03 -0.02 -0.04 10.20 10.42 1jpaA1 TRP 836 HE3 0.03 0.08 -0.33 -0.04 7.59 7.33 1jpaA1 TRP 836 HZ2 0.43 0.06 -0.05 -0.04 7.44 7.83 1jpaA1 TRP 836 HZ3 0.09 0.02 -0.05 -0.04 7.13 7.16 1jpaA1 TRP 836 HH2 0.15 0.06 -0.00 -0.04 7.19 7.36 1jpaA1 ASP 837 H 0.36 0.08 0.16 -0.55 8.40 8.44 1jpaA1 ASP 837 HA 0.13 0.14 0.49 -0.75 4.63 4.64 1jpaA1 ASP 837 HB2 0.11 -0.01 0.07 -0.04 2.71 2.83 1jpaA1 ASP 837 HB3 0.08 -0.02 0.14 -0.04 2.70 2.86 1jpaA1 MET 838 H 0.20 0.54 -0.31 -0.55 8.47 8.36 1jpaA1 MET 838 HA 0.05 -0.08 0.41 -0.75 4.52 4.14 1jpaA1 MET 838 HB2 0.13 0.32 0.09 -0.04 2.15 2.65 1jpaA1 MET 838 HB3 -0.01 -0.03 -0.10 -0.04 2.03 1.84 1jpaA1 MET 838 HG2 0.02 -0.10 0.02 -0.04 2.63 2.53 1jpaA1 MET 838 HG3 0.16 0.03 0.03 -0.04 2.56 2.73 1jpaA1 MET 838 HE3 0.37 0.01 -0.02 -0.04 2.10 2.42 1jpaA1 THR 839 H -0.01 0.01 0.19 -0.55 8.28 7.93 1jpaA1 THR 839 HA 0.00 0.23 0.58 -0.75 4.39 4.46 1jpaA1 THR 839 HB -0.01 -0.02 0.17 -0.04 4.32 4.42 1jpaA1 THR 839 HG23 0.00 0.05 0.08 -0.04 1.22 1.32 1jpaA1 ASN 840 H -0.02 0.20 0.16 -0.55 8.53 8.33 1jpaA1 ASN 840 HA -0.09 0.14 0.36 -0.75 4.76 4.42 1jpaA1 ASN 840 HB2 -0.02 -0.03 0.15 -0.04 2.88 2.94 1jpaA1 ASN 840 HB3 -0.04 0.05 0.01 -0.04 2.79 2.77 1jpaA1 ASN 840 HD21 0.04 0.04 0.05 -0.04 7.03 7.13 1jpaA1 ASN 840 HD22 0.01 0.02 0.06 -0.04 7.74 7.79 1jpaA1 GLN 841 H -0.04 0.10 -0.09 -0.55 8.47 7.90 1jpaA1 GLN 841 HA -0.06 0.11 0.38 -0.75 4.36 4.04 1jpaA1 GLN 841 HB2 -0.03 0.02 0.10 -0.04 2.15 2.19 1jpaA1 GLN 841 HB3 -0.04 -0.01 0.02 -0.04 2.02 1.95 1jpaA1 GLN 841 HG2 -0.03 0.04 -0.01 -0.04 2.40 2.35 1jpaA1 GLN 841 HG3 -0.04 0.01 -0.10 -0.04 2.39 2.21 1jpaA1 GLN 841 HE21 -0.05 0.05 -0.01 -0.04 6.97 6.93 1jpaA1 GLN 841 HE22 -0.04 -0.02 0.01 -0.04 7.69 7.60 1jpaA1 ASP 842 H -0.06 0.03 -0.36 -0.55 8.40 7.47 1jpaA1 ASP 842 HA -0.07 0.07 0.40 -0.75 4.63 4.27 1jpaA1 ASP 842 HB2 -0.06 0.11 0.13 -0.04 2.71 2.85 1jpaA1 ASP 842 HB3 -0.06 0.06 0.02 -0.04 2.70 2.68 1jpaA1 VAL 843 H -0.15 0.53 -0.21 -0.55 8.24 7.86 1jpaA1 VAL 843 HA -0.32 0.03 0.34 -0.75 4.13 3.42 1jpaA1 VAL 843 HB -0.29 0.08 0.10 -0.04 2.12 1.98 1jpaA1 VAL 843 HG13 -0.92 -0.01 -0.16 -0.04 0.97 -0.16 1jpaA1 VAL 843 HG23 -0.38 0.06 -0.12 -0.04 0.95 0.47 1jpaA1 ILE 844 H -0.15 0.59 -0.10 -0.55 8.25 8.04 1jpaA1 ILE 844 HA -0.14 0.05 0.37 -0.75 4.18 3.71 1jpaA1 ILE 844 HB -0.09 0.05 0.16 -0.04 1.89 1.97 1jpaA1 ILE 844 HG12 -0.12 0.01 -0.01 -0.04 1.49 1.33 1jpaA1 ILE 844 HG13 -0.12 0.26 0.06 -0.04 1.21 1.36 1jpaA1 ILE 844 HG23 -0.09 -0.01 -0.11 -0.04 0.93 0.68 1jpaA1 ILE 844 HD13 -0.08 -0.04 -0.09 -0.04 0.88 0.64 1jpaA1 ASN 845 H -0.08 0.65 -0.09 -0.55 8.53 8.46 1jpaA1 ASN 845 HA -0.04 0.00 0.41 -0.75 4.76 4.38 1jpaA1 ASN 845 HB2 -0.06 0.06 0.13 -0.04 2.88 2.97 1jpaA1 ASN 845 HB3 -0.04 -0.04 0.01 -0.04 2.79 2.69 1jpaA1 ASN 845 HD21 -0.04 -0.04 -0.01 -0.04 7.03 6.89 1jpaA1 ASN 845 HD22 -0.04 -0.00 -0.01 -0.04 7.74 7.65 1jpaA1 ALA 846 H -0.08 0.76 -0.14 -0.55 8.40 8.40 1jpaA1 ALA 846 HA -0.02 -0.02 0.37 -0.75 4.34 3.91 1jpaA1 ALA 846 HB3 -0.08 0.01 0.07 -0.04 1.41 1.37 1jpaA1 ILE 847 H -0.01 0.69 -0.06 -0.55 8.25 8.32 1jpaA1 ILE 847 HA 0.14 0.22 0.43 -0.75 4.18 4.22 1jpaA1 ILE 847 HB -0.03 0.06 0.15 -0.04 1.89 2.03 1jpaA1 ILE 847 HG12 -0.09 0.20 0.09 -0.04 1.49 1.64 1jpaA1 ILE 847 HG13 0.04 -0.05 -0.01 -0.04 1.21 1.15 1jpaA1 ILE 847 HG23 0.16 -0.02 -0.05 -0.04 0.93 0.98 1jpaA1 ILE 847 HD13 0.16 0.04 0.03 -0.04 0.88 1.06 1jpaA1 GLU 848 H -0.00 0.51 -0.20 -0.55 8.60 8.35 1jpaA1 GLU 848 HA 0.01 -0.02 0.45 -0.75 4.29 3.98 1jpaA1 GLU 848 HB2 -0.01 0.15 0.21 -0.04 2.09 2.39 1jpaA1 GLU 848 HB3 -0.01 -0.08 0.05 -0.04 1.99 1.91 1jpaA1 GLU 848 HG2 -0.04 -0.09 0.06 -0.04 2.34 2.23 1jpaA1 GLU 848 HG3 -0.05 0.35 0.10 -0.04 2.34 2.70 1jpaA1 GLN 849 H 0.04 0.54 -0.23 -0.55 8.47 8.27 1jpaA1 GLN 849 HA 0.04 0.02 0.53 -0.75 4.36 4.19 1jpaA1 GLN 849 HB2 0.05 0.10 0.14 -0.04 2.15 2.40 1jpaA1 GLN 849 HB3 0.04 -0.08 0.18 -0.04 2.02 2.12 1jpaA1 GLN 849 HG2 0.00 0.25 0.06 -0.04 2.40 2.67 1jpaA1 GLN 849 HG3 0.00 -0.10 -0.01 -0.04 2.39 2.24 1jpaA1 GLN 849 HE21 0.00 -0.04 -0.05 -0.04 6.97 6.84 1jpaA1 GLN 849 HE22 -0.00 0.01 -0.08 -0.04 7.69 7.58 1jpaA1 ASP 850 H 0.08 0.36 -0.92 -0.55 8.40 7.37 1jpaA1 ASP 850 HA 0.10 0.09 0.30 -0.75 4.63 4.37 1jpaA1 ASP 850 HB2 0.07 0.16 -0.14 -0.04 2.71 2.75 1jpaA1 ASP 850 HB3 0.07 -0.08 0.22 -0.04 2.70 2.87 1jpaA1 TYR 851 H 0.19 0.50 -0.13 -0.55 8.29 8.30 1jpaA1 TYR 851 HA 0.05 0.08 0.60 -0.75 4.56 4.52 1jpaA1 TYR 851 HB2 0.03 -0.01 -0.03 -0.04 3.06 3.01 1jpaA1 TYR 851 HB3 0.02 -0.00 -0.24 -0.04 2.98 2.72 1jpaA1 TYR 851 HD2 0.06 -0.01 -0.18 -0.04 7.15 6.98 1jpaA1 TYR 851 HE2 0.13 -0.04 -0.12 -0.04 6.85 6.78 1jpaA1 ARG 852 H -0.58 0.23 0.13 -0.55 8.46 7.67 1jpaA1 ARG 852 HA -0.51 0.12 0.78 -0.75 4.34 3.98 1jpaA1 ARG 852 HB2 -0.06 -0.03 -0.02 -0.04 1.90 1.76 1jpaA1 ARG 852 HB3 0.05 0.03 -0.04 -0.04 1.80 1.80 1jpaA1 ARG 852 HG2 -0.02 0.02 -0.65 -0.04 1.67 0.98 1jpaA1 ARG 852 HG3 0.06 -0.03 -0.12 -0.04 1.67 1.54 1jpaA1 ARG 852 HD2 0.00 -0.06 0.00 -0.04 3.22 3.12 1jpaA1 ARG 852 HD3 -0.17 0.13 0.09 -0.04 3.22 3.22 1jpaA1 LEU 853 H -0.93 0.10 0.05 -0.55 8.37 7.05 1jpaA1 LEU 853 HA -0.40 0.01 0.36 -0.75 4.35 3.56 1jpaA1 LEU 853 HB2 -1.00 -0.00 0.07 -0.04 1.64 0.66 1jpaA1 LEU 853 HB3 -1.09 0.11 0.00 -0.04 1.64 0.62 1jpaA1 LEU 853 HG -1.69 0.01 0.05 -0.04 1.64 -0.03 1jpaA1 LEU 853 HD13 -2.41 0.00 0.01 -0.04 0.93 -1.50 1jpaA1 LEU 853 HD23 -1.66 -0.01 0.04 -0.04 0.89 -0.78 1jpaA1 PRO 854 HA 0.10 0.11 0.47 -0.51 4.44 4.62 1jpaA1 PRO 854 HB2 0.14 0.10 0.02 -0.04 2.28 2.50 1jpaA1 PRO 854 HB3 0.16 -0.01 0.10 -0.04 2.02 2.24 1jpaA1 PRO 854 HG2 0.58 0.02 -0.10 -0.04 2.03 2.50 1jpaA1 PRO 854 HG3 0.44 -0.01 0.02 -0.04 2.03 2.44 1jpaA1 PRO 854 HD2 0.34 -0.02 0.17 -0.04 3.68 4.13 1jpaA1 PRO 854 HD3 0.31 0.14 0.16 -0.04 3.65 4.23 1jpaA1 PRO 855 HA 0.06 0.11 0.48 -0.51 4.44 4.57 1jpaA1 PRO 855 HB2 -0.12 0.15 0.00 -0.04 2.28 2.27 1jpaA1 PRO 855 HB3 -0.57 -0.05 0.08 -0.04 2.02 1.44 1jpaA1 PRO 855 HG2 -0.11 0.00 0.10 -0.04 2.03 1.99 1jpaA1 PRO 855 HG3 -0.22 -0.00 0.07 -0.04 2.03 1.84 1jpaA1 PRO 855 HD2 -0.12 0.04 0.20 -0.04 3.68 3.76 1jpaA1 PRO 855 HD3 -0.75 0.13 0.15 -0.04 3.65 3.14 1jpaA1 PRO 856 HA -0.08 0.00 0.37 -0.51 4.44 4.23 1jpaA1 PRO 856 HB2 -0.18 0.08 -0.18 -0.04 2.28 1.95 1jpaA1 PRO 856 HB3 -0.37 0.03 -0.14 -0.04 2.02 1.50 1jpaA1 PRO 856 HG2 -0.52 0.01 -0.02 -0.04 2.03 1.46 1jpaA1 PRO 856 HG3 -1.18 0.04 0.00 -0.04 2.03 0.84 1jpaA1 PRO 856 HD2 -0.00 0.03 0.12 -0.04 3.68 3.78 1jpaA1 PRO 856 HD3 0.22 0.23 0.20 -0.04 3.65 4.25 1jpaA1 MET 857 H -0.03 0.08 0.13 -0.55 8.47 8.10 1jpaA1 MET 857 HA -0.00 0.00 0.40 -0.75 4.52 4.17 1jpaA1 MET 857 HB2 0.01 -0.02 0.16 -0.04 2.15 2.26 1jpaA1 MET 857 HB3 -0.00 0.04 0.10 -0.04 2.03 2.13 1jpaA1 MET 857 HG2 -0.00 0.03 -0.07 -0.04 2.63 2.54 1jpaA1 MET 857 HG3 -0.00 -0.02 0.06 -0.04 2.56 2.56 1jpaA1 MET 857 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.07 1jpaA1 ASP 858 H -0.01 0.09 0.18 -0.55 8.40 8.12 1jpaA1 ASP 858 HA -0.00 -0.01 0.30 -0.75 4.63 4.17 1jpaA1 ASP 858 HB2 0.02 0.28 0.03 -0.04 2.71 2.99 1jpaA1 ASP 858 HB3 0.01 -0.05 0.21 -0.04 2.70 2.83 1jpaA1 CYS 859 H -0.02 0.43 -0.31 -0.55 8.50 8.06 1jpaA1 CYS 859 HA -0.02 0.13 0.66 -0.75 4.58 4.60 1jpaA1 CYS 859 HB2 -0.06 0.02 -0.11 -0.04 2.97 2.78 1jpaA1 CYS 859 HB3 -0.02 0.06 0.01 -0.04 2.97 2.98 1jpaA1 PRO 860 HA 0.00 0.08 0.32 -0.51 4.44 4.33 1jpaA1 PRO 860 HB2 -0.00 -0.22 0.09 -0.04 2.28 2.11 1jpaA1 PRO 860 HB3 0.00 0.02 0.18 -0.04 2.02 2.18 1jpaA1 PRO 860 HG2 -0.00 -0.05 0.14 -0.04 2.03 2.07 1jpaA1 PRO 860 HG3 0.00 0.27 0.18 -0.04 2.03 2.45 1jpaA1 PRO 860 HD2 -0.01 0.00 0.21 -0.04 3.68 3.84 1jpaA1 PRO 860 HD3 -0.00 0.39 0.38 -0.04 3.65 4.37 1jpaA1 SER 861 H 0.01 -0.00 0.16 -0.55 8.46 8.08 1jpaA1 SER 861 HA 0.04 0.18 0.44 -0.75 4.49 4.39 1jpaA1 SER 861 HB2 0.01 -0.08 0.15 -0.04 3.95 3.99 1jpaA1 SER 861 HB3 0.02 0.03 0.03 -0.04 3.93 3.98 1jpaA1 ALA 862 H 0.01 0.14 -0.08 -0.55 8.40 7.92 1jpaA1 ALA 862 HA -0.01 0.07 0.37 -0.75 4.34 4.02 1jpaA1 ALA 862 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1jpaA1 LEU 863 H 0.00 0.15 -0.41 -0.55 8.37 7.57 1jpaA1 LEU 863 HA -0.04 0.03 0.40 -0.75 4.35 3.99 1jpaA1 LEU 863 HB2 -0.00 0.20 0.04 -0.04 1.64 1.84 1jpaA1 LEU 863 HB3 -0.03 0.02 -0.08 -0.04 1.64 1.51 1jpaA1 LEU 863 HG -0.01 -0.07 -0.02 -0.04 1.64 1.49 1jpaA1 LEU 863 HD13 -0.02 0.02 0.01 -0.04 0.93 0.89 1jpaA1 LEU 863 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.79 1jpaA1 HIS 864 H 0.09 0.46 -0.15 -0.55 8.41 8.26 1jpaA1 HIS 864 HA -0.08 0.05 0.40 -0.75 4.63 4.24 1jpaA1 HIS 864 HB2 0.01 0.06 0.06 -0.04 3.26 3.35 1jpaA1 HIS 864 HB3 -0.01 0.06 0.08 -0.04 3.20 3.29 1jpaA1 HIS 864 HD2 0.21 0.01 -0.16 -0.04 6.97 6.98 1jpaA1 HIS 864 HE1 0.07 -0.01 -0.06 -0.04 7.75 7.71 1jpaA1 GLN 865 H -0.01 0.50 -0.28 -0.55 8.47 8.13 1jpaA1 GLN 865 HA -0.13 0.04 0.41 -0.75 4.36 3.92 1jpaA1 GLN 865 HB2 -0.02 0.01 0.07 -0.04 2.15 2.18 1jpaA1 GLN 865 HB3 -0.05 0.13 0.13 -0.04 2.02 2.19 1jpaA1 GLN 865 HG2 -0.04 -0.03 -0.03 -0.04 2.40 2.25 1jpaA1 GLN 865 HG3 -0.08 -0.01 -0.21 -0.04 2.39 2.04 1jpaA1 GLN 865 HE21 -0.06 0.02 -0.03 -0.04 6.97 6.86 1jpaA1 GLN 865 HE22 -0.09 -0.03 -0.03 -0.04 7.69 7.50 1jpaA1 LEU 866 H -0.12 0.48 -0.19 -0.55 8.37 7.99 1jpaA1 LEU 866 HA -0.16 -0.01 0.38 -0.75 4.35 3.81 1jpaA1 LEU 866 HB2 -0.08 0.00 0.10 -0.04 1.64 1.61 1jpaA1 LEU 866 HB3 -0.12 0.20 0.14 -0.04 1.64 1.81 1jpaA1 LEU 866 HG -0.08 0.01 -0.17 -0.04 1.64 1.36 1jpaA1 LEU 866 HD13 -0.10 -0.03 0.03 -0.04 0.93 0.79 1jpaA1 LEU 866 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 1jpaA1 MET 867 H -0.38 0.38 -0.37 -0.55 8.47 7.56 1jpaA1 MET 867 HA -0.88 -0.03 0.40 -0.75 4.52 3.26 1jpaA1 MET 867 HB2 -0.76 0.22 0.16 -0.04 2.15 1.73 1jpaA1 MET 867 HB3 -1.90 -0.02 -0.06 -0.04 2.03 0.00 1jpaA1 MET 867 HG2 -0.39 -0.01 0.01 -0.04 2.63 2.20 1jpaA1 MET 867 HG3 -0.27 0.14 -0.01 -0.04 2.56 2.38 1jpaA1 MET 867 HE3 0.02 -0.02 -0.25 -0.04 2.10 1.80 1jpaA1 LEU 868 H -0.61 0.56 -0.12 -0.55 8.37 7.66 1jpaA1 LEU 868 HA -0.25 0.03 0.35 -0.75 4.35 3.71 1jpaA1 LEU 868 HB2 -0.22 0.12 0.12 -0.04 1.64 1.62 1jpaA1 LEU 868 HB3 -0.11 -0.06 -0.02 -0.04 1.64 1.42 1jpaA1 LEU 868 HG -0.61 0.23 0.05 -0.04 1.64 1.27 1jpaA1 LEU 868 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 1jpaA1 LEU 868 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.84 1jpaA1 ASP 869 H -0.31 0.44 -0.34 -0.55 8.40 7.64 1jpaA1 ASP 869 HA -0.11 0.01 0.40 -0.75 4.63 4.18 1jpaA1 ASP 869 HB2 -0.18 0.14 0.14 -0.04 2.71 2.77 1jpaA1 ASP 869 HB3 -0.11 -0.05 0.06 -0.04 2.70 2.56 1jpaA1 CYS 870 H -0.47 0.43 -0.23 -0.55 8.50 7.68 1jpaA1 CYS 870 HA -0.15 -0.00 0.44 -0.75 4.58 4.11 1jpaA1 CYS 870 HB2 -0.80 0.15 0.19 -0.04 2.97 2.46 1jpaA1 CYS 870 HB3 -0.25 0.06 0.06 -0.04 2.97 2.80 1jpaA1 TRP 871 H -0.47 0.31 -0.45 -0.55 7.97 6.82 1jpaA1 TRP 871 HA -1.10 0.12 0.74 -0.75 4.62 3.62 1jpaA1 TRP 871 HB2 -0.51 0.04 0.07 -0.04 3.23 2.78 1jpaA1 TRP 871 HB3 -1.21 -0.06 0.13 -0.04 3.23 2.05 1jpaA1 TRP 871 HD1 -1.82 0.02 -0.14 -0.04 7.22 5.24 1jpaA1 TRP 871 HE1 -0.48 -0.09 -0.16 -0.04 10.20 9.43 1jpaA1 TRP 871 HE3 -0.38 0.00 -0.12 -0.04 7.59 7.05 1jpaA1 TRP 871 HZ2 -0.26 0.03 -0.32 -0.04 7.44 6.85 1jpaA1 TRP 871 HZ3 -0.27 0.23 -0.11 -0.04 7.13 6.94 1jpaA1 TRP 871 HH2 -0.15 0.01 -0.09 -0.04 7.19 6.92 1jpaA1 GLN 872 H 0.07 0.28 -0.62 -0.55 8.47 7.65 1jpaA1 GLN 872 HA 0.15 0.01 0.43 -0.75 4.36 4.19 1jpaA1 GLN 872 HB2 0.13 0.05 -0.07 -0.04 2.15 2.22 1jpaA1 GLN 872 HB3 0.17 -0.17 -0.09 -0.04 2.02 1.89 1jpaA1 GLN 872 HG2 0.02 0.23 0.07 -0.04 2.40 2.67 1jpaA1 GLN 872 HG3 0.08 0.00 -0.11 -0.04 2.39 2.32 1jpaA1 GLN 872 HE21 0.03 -0.08 -0.08 -0.04 6.97 6.80 1jpaA1 GLN 872 HE22 -0.01 0.37 -0.13 -0.04 7.69 7.88 1jpaA1 LYS 873 H 0.20 0.15 0.18 -0.55 8.42 8.39 1jpaA1 LYS 873 HA 0.23 0.07 0.36 -0.75 4.32 4.23 1jpaA1 LYS 873 HB2 0.14 0.12 0.18 -0.04 1.87 2.26 1jpaA1 LYS 873 HB3 0.09 -0.11 0.15 -0.04 1.79 1.88 1jpaA1 LYS 873 HG2 0.03 -0.08 -0.14 -0.04 1.46 1.22 1jpaA1 LYS 873 HG3 0.05 0.02 0.06 -0.04 1.46 1.55 1jpaA1 LYS 873 HD2 0.06 0.10 0.06 -0.04 1.69 1.86 1jpaA1 LYS 873 HD3 0.05 -0.05 0.02 -0.04 1.68 1.65 1jpaA1 LYS 873 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.89 1jpaA1 LYS 873 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 1jpaA1 ASP 874 H 0.03 0.08 -0.16 -0.55 8.40 7.80 1jpaA1 ASP 874 HA -0.10 0.05 0.56 -0.75 4.63 4.39 1jpaA1 ASP 874 HB2 -0.31 0.06 0.09 -0.04 2.71 2.50 1jpaA1 ASP 874 HB3 -0.78 -0.00 0.12 -0.04 2.70 2.00 1jpaA1 ARG 875 H -0.05 0.15 0.21 -0.55 8.46 8.23 1jpaA1 ARG 875 HA 0.07 0.25 0.30 -0.75 4.34 4.20 1jpaA1 ARG 875 HB2 0.02 -0.07 0.02 -0.04 1.90 1.83 1jpaA1 ARG 875 HB3 -0.01 0.03 0.12 -0.04 1.80 1.89 1jpaA1 ARG 875 HG2 -0.05 -0.01 0.07 -0.04 1.67 1.63 1jpaA1 ARG 875 HG3 -0.03 0.06 -0.22 -0.04 1.67 1.44 1jpaA1 ARG 875 HD2 -0.01 -0.10 -0.08 -0.04 3.22 3.00 1jpaA1 ARG 875 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.12 1jpaA1 ASN 876 H -0.09 0.00 -0.34 -0.55 8.53 7.55 1jpaA1 ASN 876 HA 0.01 0.10 0.48 -0.75 4.76 4.59 1jpaA1 ASN 876 HB2 -0.09 -0.05 0.02 -0.04 2.88 2.72 1jpaA1 ASN 876 HB3 0.04 0.05 -0.01 -0.04 2.79 2.84 1jpaA1 ASN 876 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.97 1jpaA1 ASN 876 HD22 -0.04 0.01 -0.00 -0.04 7.74 7.66 1jpaA1 HIS 877 H -0.02 0.32 -0.31 -0.55 8.41 7.85 1jpaA1 HIS 877 HA -0.00 0.06 0.50 -0.75 4.63 4.44 1jpaA1 HIS 877 HB2 0.03 0.14 0.05 -0.04 3.26 3.44 1jpaA1 HIS 877 HB3 0.01 -0.00 0.05 -0.04 3.20 3.21 1jpaA1 HIS 877 HD2 0.00 0.03 -0.27 -0.04 6.97 6.68 1jpaA1 HIS 877 HE1 0.01 0.00 -0.00 -0.04 7.75 7.72 1jpaA1 ARG 878 H 0.07 0.12 -0.33 -0.55 8.46 7.77 1jpaA1 ARG 878 HA 0.01 0.27 0.53 -0.75 4.34 4.39 1jpaA1 ARG 878 HB2 0.02 -0.04 0.10 -0.04 1.90 1.94 1jpaA1 ARG 878 HB3 -0.02 0.01 0.10 -0.04 1.80 1.85 1jpaA1 ARG 878 HG2 0.12 0.01 -0.02 -0.04 1.67 1.73 1jpaA1 ARG 878 HG3 0.12 -0.04 -0.01 -0.04 1.67 1.71 1jpaA1 ARG 878 HD2 0.13 -0.14 0.12 -0.04 3.22 3.28 1jpaA1 ARG 878 HD3 0.24 0.07 0.11 -0.04 3.22 3.60 1jpaA1 PRO 879 HA -0.06 0.04 0.46 -0.51 4.44 4.36 1jpaA1 PRO 879 HB2 -0.11 -0.05 -0.04 -0.04 2.28 2.04 1jpaA1 PRO 879 HB3 -0.08 0.04 0.05 -0.04 2.02 1.99 1jpaA1 PRO 879 HG2 -0.16 -0.03 -0.09 -0.04 2.03 1.70 1jpaA1 PRO 879 HG3 -0.12 0.04 -0.06 -0.04 2.03 1.84 1jpaA1 PRO 879 HD2 -0.09 0.16 -0.04 -0.04 3.68 3.67 1jpaA1 PRO 879 HD3 -0.08 0.16 0.06 -0.04 3.65 3.76 1jpaA1 LYS 880 H -0.08 0.05 0.18 -0.55 8.42 8.02 1jpaA1 LYS 880 HA -0.20 0.23 0.67 -0.75 4.32 4.27 1jpaA1 LYS 880 HB2 -0.04 -0.09 0.14 -0.04 1.87 1.84 1jpaA1 LYS 880 HB3 -0.02 -0.08 0.14 -0.04 1.79 1.79 1jpaA1 LYS 880 HG2 -0.03 0.03 0.02 -0.04 1.46 1.43 1jpaA1 LYS 880 HG3 -0.04 0.13 0.00 -0.04 1.46 1.52 1jpaA1 LYS 880 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1jpaA1 LYS 880 HD3 0.00 -0.02 0.04 -0.04 1.68 1.65 1jpaA1 LYS 880 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 1jpaA1 LYS 880 HE3 -0.00 0.09 0.01 -0.04 2.99 3.05 1jpaA1 PHE 881 H -0.13 0.22 0.15 -0.55 8.34 8.03 1jpaA1 PHE 881 HA -0.17 0.11 0.39 -0.75 4.62 4.19 1jpaA1 PHE 881 HB2 -0.07 0.00 0.12 -0.04 3.15 3.16 1jpaA1 PHE 881 HB3 -0.13 0.12 0.05 -0.04 3.06 3.06 1jpaA1 PHE 881 HD2 -0.24 -0.02 0.04 -0.04 7.28 7.02 1jpaA1 PHE 881 HE2 -0.15 -0.00 -0.00 -0.04 7.38 7.19 1jpaA1 PHE 881 HZ 0.08 0.03 -0.38 -0.04 7.32 7.01 1jpaA1 GLY 882 H 0.05 0.09 -0.22 -0.55 8.43 7.80 1jpaA1 GLY 882 HA2 0.03 0.13 0.44 -0.51 4.01 4.09 1jpaA1 GLY 882 HA3 0.02 0.09 0.27 -0.51 4.01 3.88 1jpaA1 GLN 883 H -0.03 0.10 -0.24 -0.55 8.47 7.75 1jpaA1 GLN 883 HA -0.02 0.08 0.46 -0.75 4.36 4.13 1jpaA1 GLN 883 HB2 -0.06 0.09 0.11 -0.04 2.15 2.25 1jpaA1 GLN 883 HB3 -0.04 0.05 0.07 -0.04 2.02 2.05 1jpaA1 GLN 883 HG2 -0.02 0.05 0.02 -0.04 2.40 2.41 1jpaA1 GLN 883 HG3 -0.03 -0.12 0.07 -0.04 2.39 2.28 1jpaA1 GLN 883 HE21 -0.02 0.08 0.02 -0.04 6.97 7.00 1jpaA1 GLN 883 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.64 1jpaA1 ILE 884 H -0.07 0.44 -0.23 -0.55 8.25 7.83 1jpaA1 ILE 884 HA -0.06 0.05 0.38 -0.75 4.18 3.79 1jpaA1 ILE 884 HB -0.12 0.05 0.13 -0.04 1.89 1.91 1jpaA1 ILE 884 HG12 -0.12 0.01 -0.07 -0.04 1.49 1.27 1jpaA1 ILE 884 HG13 -0.18 0.08 -0.20 -0.04 1.21 0.87 1jpaA1 ILE 884 HG23 -0.19 -0.01 -0.16 -0.04 0.93 0.52 1jpaA1 ILE 884 HD13 -0.43 -0.00 -0.15 -0.04 0.88 0.26 1jpaA1 VAL 885 H -0.02 0.60 -0.12 -0.55 8.24 8.15 1jpaA1 VAL 885 HA -0.00 0.02 0.35 -0.75 4.13 3.74 1jpaA1 VAL 885 HB 0.01 0.11 0.11 -0.04 2.12 2.30 1jpaA1 VAL 885 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 1jpaA1 VAL 885 HG23 -0.00 0.06 -0.08 -0.04 0.95 0.89 1jpaA1 ASN 886 H -0.01 0.36 -0.40 -0.55 8.53 7.94 1jpaA1 ASN 886 HA -0.00 0.03 0.40 -0.75 4.76 4.44 1jpaA1 ASN 886 HB2 -0.01 0.11 0.14 -0.04 2.88 3.07 1jpaA1 ASN 886 HB3 -0.01 -0.04 0.02 -0.04 2.79 2.72 1jpaA1 ASN 886 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 1jpaA1 ASN 886 HD22 0.00 -0.04 -0.02 -0.04 7.74 7.64 1jpaA1 THR 887 H -0.02 0.54 -0.11 -0.55 8.28 8.13 1jpaA1 THR 887 HA -0.02 0.01 0.41 -0.75 4.39 4.05 1jpaA1 THR 887 HB -0.02 0.12 0.14 -0.04 4.32 4.52 1jpaA1 THR 887 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.04 1jpaA1 LEU 888 H -0.00 0.56 -0.16 -0.55 8.37 8.22 1jpaA1 LEU 888 HA 0.00 0.01 0.42 -0.75 4.35 4.03 1jpaA1 LEU 888 HB2 0.02 0.10 0.10 -0.04 1.64 1.82 1jpaA1 LEU 888 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.57 1jpaA1 LEU 888 HG 0.03 0.12 -0.01 -0.04 1.64 1.74 1jpaA1 LEU 888 HD13 0.11 -0.02 -0.25 -0.04 0.93 0.72 1jpaA1 LEU 888 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.83 1jpaA1 ASP 889 H 0.00 0.60 -0.17 -0.55 8.40 8.29 1jpaA1 ASP 889 HA 0.00 0.00 0.42 -0.75 4.63 4.30 1jpaA1 ASP 889 HB2 0.00 0.12 0.17 -0.04 2.71 2.96 1jpaA1 ASP 889 HB3 0.00 -0.06 -0.01 -0.04 2.70 2.60 1jpaA1 LYS 890 H -0.00 0.55 -0.22 -0.55 8.42 8.19 1jpaA1 LYS 890 HA -0.00 0.01 0.42 -0.75 4.32 3.99 1jpaA1 LYS 890 HB2 -0.01 0.12 0.12 -0.04 1.87 2.07 1jpaA1 LYS 890 HB3 -0.01 -0.07 0.02 -0.04 1.79 1.69 1jpaA1 LYS 890 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.37 1jpaA1 LYS 890 HG3 -0.01 0.39 0.09 -0.04 1.46 1.89 1jpaA1 LYS 890 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 1jpaA1 LYS 890 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1jpaA1 LYS 890 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1jpaA1 LYS 890 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.83 1jpaA1 MET 891 H -0.00 0.42 -0.31 -0.55 8.47 8.04 1jpaA1 MET 891 HA -0.00 0.02 0.31 -0.75 4.52 4.09 1jpaA1 MET 891 HB2 -0.00 0.17 0.10 -0.04 2.15 2.37 1jpaA1 MET 891 HB3 -0.00 -0.09 -0.07 -0.04 2.03 1.82 1jpaA1 MET 891 HG2 -0.01 -0.09 -0.07 -0.04 2.63 2.42 1jpaA1 MET 891 HG3 -0.01 0.36 0.08 -0.04 2.56 2.96 1jpaA1 MET 891 HE3 -0.02 -0.05 -0.29 -0.04 2.10 1.70 1jpaA1 ILE 892 H -0.00 0.49 -0.19 -0.55 8.25 8.01 1jpaA1 ILE 892 HA 0.00 -0.03 0.34 -0.75 4.18 3.74 1jpaA1 ILE 892 HB 0.00 0.11 0.13 -0.04 1.89 2.08 1jpaA1 ILE 892 HG12 0.00 -0.07 -0.01 -0.04 1.49 1.37 1jpaA1 ILE 892 HG13 0.00 0.16 0.01 -0.04 1.21 1.35 1jpaA1 ILE 892 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.77 1jpaA1 ILE 892 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 1jpaA1 ARG 893 H -0.00 0.49 -0.26 -0.55 8.46 8.14 1jpaA1 ARG 893 HA -0.00 0.01 0.49 -0.75 4.34 4.08 1jpaA1 ARG 893 HB2 -0.00 0.07 0.11 -0.04 1.90 2.04 1jpaA1 ARG 893 HB3 -0.00 -0.08 0.07 -0.04 1.80 1.74 1jpaA1 ARG 893 HG2 -0.00 -0.07 0.02 -0.04 1.67 1.57 1jpaA1 ARG 893 HG3 -0.00 0.27 0.09 -0.04 1.67 1.99 1jpaA1 ARG 893 HD2 -0.00 -0.02 -0.12 -0.04 3.22 3.04 1jpaA1 ARG 893 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.11 1jpaA1 ASN 894 H -0.00 0.46 -0.36 -0.55 8.53 8.08 1jpaA1 ASN 894 HA -0.00 0.15 0.93 -0.75 4.76 5.09 1jpaA1 ASN 894 HB2 -0.00 -0.00 0.22 -0.04 2.88 3.05 1jpaA1 ASN 894 HB3 -0.00 -0.12 0.15 -0.04 2.79 2.78 1jpaA1 ASN 894 HD21 -0.00 -0.02 -0.04 -0.04 7.03 6.93 1jpaA1 ASN 894 HD22 -0.00 -0.05 0.01 -0.04 7.74 7.65 1jpaA1 PRO 895 HA 0.00 0.11 0.38 -0.51 4.44 4.43 1jpaA1 PRO 895 HB2 0.00 -0.03 0.01 -0.04 2.28 2.22 1jpaA1 PRO 895 HB3 0.00 -0.04 0.08 -0.04 2.02 2.02 1jpaA1 PRO 895 HG2 0.00 -0.01 0.06 -0.04 2.03 2.03 1jpaA1 PRO 895 HG3 0.00 0.16 0.09 -0.04 2.03 2.25 1jpaA1 PRO 895 HD2 0.00 0.03 0.05 -0.04 3.68 3.72 1jpaA1 PRO 895 HD3 0.00 0.28 -0.83 -0.04 3.65 3.06 1jpaA1 ASN 896 H 0.00 0.14 -0.40 -0.55 8.53 7.72 1jpaA1 ASN 896 HA 0.00 0.07 0.45 -0.75 4.76 4.53 1jpaA1 ASN 896 HB2 -0.00 0.04 0.04 -0.04 2.88 2.92 1jpaA1 ASN 896 HB3 0.00 -0.00 0.05 -0.04 2.79 2.80 1jpaA1 ASN 896 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 1jpaA1 ASN 896 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 1jpaA1 SER 897 H -0.00 0.79 -0.08 -0.55 8.46 8.62 1jpaA1 SER 897 HA -0.00 0.01 0.40 -0.75 4.49 4.14 1jpaA1 SER 897 HB2 -0.00 -0.09 0.10 -0.04 3.95 3.92 1jpaA1 SER 897 HB3 -0.00 0.01 0.14 -0.04 3.93 4.04 1jpaA1 LEU 898 H 0.00 0.54 -0.56 -0.55 8.37 7.81 1jpaA1 LEU 898 HA -0.00 -0.03 0.69 -0.75 4.35 4.26 1jpaA1 LEU 898 HB2 0.00 0.20 0.07 -0.04 1.64 1.87 1jpaA1 LEU 898 HB3 0.00 -0.04 0.13 -0.04 1.64 1.69 1jpaA1 LEU 898 HG -0.00 0.03 -0.10 -0.04 1.64 1.52 1jpaA1 LEU 898 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.78 1jpaA1 LEU 898 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.75 1jpaA1 LYS 899 H 0.00 0.60 -0.16 -0.55 8.42 8.31 1jpaA1 LYS 899 HA 0.00 0.08 0.49 -0.75 4.32 4.13 1jpaA1 LYS 899 HB2 0.00 0.08 0.16 -0.04 1.87 2.08 1jpaA1 LYS 899 HB3 0.00 -0.03 0.06 -0.04 1.79 1.78 1jpaA1 LYS 899 HG2 0.00 -0.01 0.23 -0.04 1.46 1.63 1jpaA1 LYS 899 HG3 0.00 -0.06 0.10 -0.04 1.46 1.46 1jpaA1 LYS 899 HD2 0.00 -0.00 0.05 -0.04 1.69 1.70 1jpaA1 LYS 899 HD3 0.00 0.02 -0.01 -0.04 1.68 1.66 1jpaA1 LYS 899 HE2 0.00 0.00 -0.11 -0.04 2.99 2.84 1jpaA1 LYS 899 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1jpaA1 ALA 900 H 0.00 0.14 -0.29 -0.55 8.40 7.71 1jpaA1 ALA 900 HA 0.00 0.14 0.25 -0.75 4.34 3.98 1jpaA1 ALA 900 HB3 0.00 0.01 0.08 -0.04 1.41 1.46