============================================================================= 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 13 1.000 48.475 28.509 -34.003 -99.200 -91.000 TRP 15 1.040 46.037 33.185 -33.891 -99.200 -91.000 TRP6 15 1.020 47.544 33.828 -35.585 -99.200 -91.000 TRP 28 1.040 55.734 39.045 -31.970 -99.200 -91.000 TRP6 28 1.020 55.408 37.061 -33.203 -99.200 -91.000 PHE 37 1.000 51.464 34.503 -45.932 -99.200 -91.000 PHE 49 1.000 47.559 20.657 -41.008 -99.200 -91.000 TYR 52 0.840 33.143 21.516 -46.020 -99.200 -91.000 PHE 105 1.000 34.723 21.761 -22.225 -99.200 -91.000 HIS 118 0.900 33.507 27.928 -42.372 -99.200 -91.000 HIS 120 0.900 24.654 31.698 -45.399 -99.200 -91.000 PHE 131 1.000 28.056 22.679 -26.768 -99.200 -91.000 PHE 133 1.000 26.186 29.368 -35.834 -99.200 -91.000 HIS 140 0.900 23.232 39.257 -21.885 -99.200 -91.000 TYR 141 0.840 25.782 28.903 -23.546 -99.200 -91.000 TYR 149 0.840 28.228 25.921 -10.792 -99.200 -91.000 PHE 150 1.000 25.074 33.003 -6.697 -99.200 -91.000 PHE 154 1.000 21.842 31.870 -1.791 -99.200 -91.000 PHE 176 1.000 34.275 40.274 26.474 -99.200 -91.000 PHE 191 1.000 48.518 26.574 41.024 -99.200 -91.000 TYR 194 0.840 54.119 29.981 47.039 -99.200 -91.000 TYR 204 0.840 50.612 43.672 38.673 -99.200 -91.000 PHE 206 1.000 48.525 33.197 32.560 -99.200 -91.000 HIS 229 0.900 47.840 14.852 35.061 -99.200 -91.000 TYR 230 0.840 48.937 20.762 43.354 -99.200 -91.000 TYR 239 0.840 39.710 29.353 43.618 -99.200 -91.000 TYR 283 0.840 20.336 41.615 -21.671 -99.200 -91.000 PHE 295 1.000 18.026 34.877 -16.076 -99.200 -91.000 PHE 302 1.000 19.034 32.355 -6.493 -99.200 -91.000 PHE 308 1.000 15.235 36.526 4.872 -99.200 -91.000 PHE 310 1.000 26.082 37.422 0.565 -99.200 -91.000 PHE 324 1.000 39.245 36.486 16.087 -99.200 -91.000 HIS 330 0.900 37.933 39.819 28.361 -99.200 -91.000 PHE 331 1.000 40.700 35.741 26.946 -99.200 -91.000 PHE 343 1.000 41.503 34.621 20.919 -99.200 -91.000 PHE 344 1.000 37.827 31.625 18.841 -99.200 -91.000 PHE 347 1.000 41.205 30.847 24.659 -99.200 -91.000 PHE 350 1.000 43.972 25.085 29.714 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j1dG1 LYS 601 HA 0.03 -0.04 0.22 -0.75 4.32 3.78 2j1dG1 LYS 601 HB2 0.02 -0.09 0.11 -0.04 1.87 1.86 2j1dG1 LYS 601 HB3 0.02 -0.01 -0.01 -0.04 1.79 1.75 2j1dG1 LYS 601 HG2 0.01 -0.01 0.03 -0.04 1.46 1.46 2j1dG1 LYS 601 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 2j1dG1 LYS 601 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 2j1dG1 LYS 601 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2j1dG1 LYS 601 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2j1dG1 LYS 601 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 2j1dG1 SER 602 H 0.02 0.09 0.06 -0.55 8.46 8.08 2j1dG1 SER 602 HA 0.01 0.01 0.30 -0.75 4.49 4.06 2j1dG1 SER 602 HB2 0.05 0.00 -0.28 -0.04 3.95 3.68 2j1dG1 SER 602 HB3 0.09 0.12 -0.05 -0.04 3.93 4.04 2j1dG1 ILE 603 H -0.01 0.08 0.02 -0.55 8.25 7.79 2j1dG1 ILE 603 HA -0.26 0.12 0.53 -0.75 4.18 3.82 2j1dG1 ILE 603 HB -0.55 0.04 0.06 -0.04 1.89 1.39 2j1dG1 ILE 603 HG12 0.03 -0.05 -0.03 -0.04 1.49 1.40 2j1dG1 ILE 603 HG13 -0.07 -0.07 0.01 -0.04 1.21 1.04 2j1dG1 ILE 603 HG23 0.26 -0.01 -0.06 -0.04 0.93 1.08 2j1dG1 ILE 603 HD13 -0.14 0.08 -0.21 -0.04 0.88 0.57 2j1dG1 PRO 604 HA -0.13 0.12 0.71 -0.51 4.44 4.63 2j1dG1 PRO 604 HB2 -0.12 0.05 -0.02 -0.04 2.28 2.15 2j1dG1 PRO 604 HB3 -0.11 0.03 0.07 -0.04 2.02 1.97 2j1dG1 PRO 604 HG2 -0.35 -0.00 -0.03 -0.04 2.03 1.60 2j1dG1 PRO 604 HG3 -0.17 0.04 0.03 -0.04 2.03 1.89 2j1dG1 PRO 604 HD2 -1.77 0.02 0.22 -0.04 3.68 2.10 2j1dG1 PRO 604 HD3 -0.47 0.18 0.23 -0.04 3.65 3.54 2j1dG1 GLN 605 H -0.08 0.18 0.14 -0.55 8.47 8.17 2j1dG1 GLN 605 HA -0.08 0.19 0.87 -0.75 4.36 4.58 2j1dG1 GLN 605 HB2 -0.04 -0.01 0.02 -0.04 2.15 2.08 2j1dG1 GLN 605 HB3 -0.03 0.04 0.03 -0.04 2.02 2.02 2j1dG1 GLN 605 HG2 -0.09 0.03 -0.70 -0.04 2.40 1.61 2j1dG1 GLN 605 HG3 -0.04 -0.01 -0.13 -0.04 2.39 2.17 2j1dG1 GLN 605 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.85 2j1dG1 GLN 605 HE22 -0.01 -0.00 -0.05 -0.04 7.69 7.58 2j1dG1 PRO 606 HA -0.00 -0.01 0.21 -0.51 4.44 4.13 2j1dG1 PRO 606 HB2 0.03 0.13 -0.24 -0.04 2.28 2.15 2j1dG1 PRO 606 HB3 0.03 -0.00 0.06 -0.04 2.02 2.06 2j1dG1 PRO 606 HG2 0.02 0.01 -0.00 -0.04 2.03 2.02 2j1dG1 PRO 606 HG3 0.01 0.02 0.03 -0.04 2.03 2.05 2j1dG1 PRO 606 HD2 -0.00 0.10 0.06 -0.04 3.68 3.80 2j1dG1 PRO 606 HD3 -0.02 0.14 0.21 -0.04 3.65 3.93 2j1dG1 THR 607 H 0.01 0.05 0.13 -0.55 8.28 7.92 2j1dG1 THR 607 HA 0.01 0.14 0.65 -0.75 4.39 4.44 2j1dG1 THR 607 HB 0.01 0.02 0.04 -0.04 4.32 4.34 2j1dG1 THR 607 HG23 0.00 0.00 0.05 -0.04 1.22 1.23 2j1dG1 ASN 608 H 0.03 0.07 0.05 -0.55 8.53 8.13 2j1dG1 ASN 608 HA 0.05 0.23 0.78 -0.75 4.76 5.07 2j1dG1 ASN 608 HB2 0.04 -0.01 0.03 -0.04 2.88 2.91 2j1dG1 ASN 608 HB3 0.08 0.01 0.06 -0.04 2.79 2.90 2j1dG1 ASN 608 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.92 2j1dG1 ASN 608 HD22 0.01 -0.03 -0.07 -0.04 7.74 7.61 2j1dG1 ALA 609 H 0.12 0.11 0.09 -0.55 8.40 8.17 2j1dG1 ALA 609 HA 0.09 0.05 0.29 -0.75 4.34 4.01 2j1dG1 ALA 609 HB3 0.25 0.02 0.05 -0.04 1.41 1.69 2j1dG1 LEU 610 H 0.07 0.12 0.18 -0.55 8.37 8.20 2j1dG1 LEU 610 HA 0.07 0.14 1.01 -0.75 4.35 4.81 2j1dG1 LEU 610 HB2 0.03 -0.12 0.10 -0.04 1.64 1.61 2j1dG1 LEU 610 HB3 0.04 0.22 0.09 -0.04 1.64 1.94 2j1dG1 LEU 610 HG 0.09 0.13 -0.04 -0.04 1.64 1.77 2j1dG1 LEU 610 HD13 0.06 0.01 -0.13 -0.04 0.93 0.83 2j1dG1 LEU 610 HD23 0.04 -0.04 -0.05 -0.04 0.89 0.80 2j1dG1 LYS 611 H 0.07 0.61 0.05 -0.55 8.42 8.60 2j1dG1 LYS 611 HA 0.00 0.03 0.71 -0.75 4.32 4.32 2j1dG1 LYS 611 HB2 0.15 0.06 0.08 -0.04 1.87 2.12 2j1dG1 LYS 611 HB3 0.07 -0.04 -0.07 -0.04 1.79 1.71 2j1dG1 LYS 611 HG2 0.02 -0.00 0.03 -0.04 1.46 1.47 2j1dG1 LYS 611 HG3 0.04 0.20 -0.08 -0.04 1.46 1.57 2j1dG1 LYS 611 HD2 0.13 0.03 -0.04 -0.04 1.69 1.77 2j1dG1 LYS 611 HD3 0.17 -0.14 -0.02 -0.04 1.68 1.65 2j1dG1 LYS 611 HE2 0.04 -0.09 -0.02 -0.04 2.99 2.88 2j1dG1 LYS 611 HE3 0.03 -0.12 -0.07 -0.04 2.99 2.78 2j1dG1 SER 612 H 0.00 0.45 0.23 -0.55 8.46 8.59 2j1dG1 SER 612 HA -0.05 0.13 0.55 -0.75 4.49 4.36 2j1dG1 SER 612 HB2 -0.06 -0.02 -0.03 -0.04 3.95 3.81 2j1dG1 SER 612 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.88 2j1dG1 PHE 613 H -0.14 0.19 0.15 -0.55 8.34 7.98 2j1dG1 PHE 613 HA -0.17 0.11 0.79 -0.75 4.62 4.60 2j1dG1 PHE 613 HB2 -0.31 0.10 0.05 -0.04 3.15 2.95 2j1dG1 PHE 613 HB3 -0.62 0.00 0.16 -0.04 3.06 2.56 2j1dG1 PHE 613 HD2 -0.37 -0.02 -0.00 -0.04 7.28 6.85 2j1dG1 PHE 613 HE2 0.18 0.01 -0.08 -0.04 7.38 7.45 2j1dG1 PHE 613 HZ 0.15 0.01 -0.07 -0.04 7.32 7.38 2j1dG1 ASN 614 H 0.09 0.16 0.02 -0.55 8.53 8.25 2j1dG1 ASN 614 HA -0.09 0.12 0.46 -0.75 4.76 4.50 2j1dG1 ASN 614 HB2 0.02 -0.09 0.11 -0.04 2.88 2.88 2j1dG1 ASN 614 HB3 0.03 0.00 0.20 -0.04 2.79 2.98 2j1dG1 ASN 614 HD21 0.04 0.03 0.02 -0.04 7.03 7.08 2j1dG1 ASN 614 HD22 0.04 -0.04 0.07 -0.04 7.74 7.77 2j1dG1 TRP 615 H -0.37 0.46 0.06 -0.55 7.97 7.57 2j1dG1 TRP 615 HA -0.48 0.13 0.49 -0.75 4.62 4.01 2j1dG1 TRP 615 HB2 -0.36 -0.00 0.02 -0.04 3.23 2.84 2j1dG1 TRP 615 HB3 -1.48 -0.02 -0.07 -0.04 3.23 1.62 2j1dG1 TRP 615 HD1 -0.22 -0.06 -0.04 -0.04 7.22 6.87 2j1dG1 TRP 615 HE1 -0.09 -0.01 -0.02 -0.04 10.20 10.05 2j1dG1 TRP 615 HE3 0.14 -0.00 -0.05 -0.04 7.59 7.64 2j1dG1 TRP 615 HZ2 -0.02 0.02 -0.02 -0.04 7.44 7.38 2j1dG1 TRP 615 HZ3 0.10 -0.00 -0.02 -0.04 7.13 7.16 2j1dG1 TRP 615 HH2 0.04 0.02 -0.02 -0.04 7.19 7.18 2j1dG1 SER 616 H -0.05 0.21 0.10 -0.55 8.46 8.17 2j1dG1 SER 616 HA -0.11 0.10 0.69 -0.75 4.49 4.41 2j1dG1 SER 616 HB2 -0.08 -0.01 0.13 -0.04 3.95 3.95 2j1dG1 SER 616 HB3 -0.08 0.05 0.06 -0.04 3.93 3.91 2j1dG1 LYS 617 H -0.36 0.12 0.00 -0.55 8.42 7.62 2j1dG1 LYS 617 HA -0.74 0.04 0.42 -0.75 4.32 3.29 2j1dG1 LYS 617 HB2 -0.34 -0.03 0.03 -0.04 1.87 1.49 2j1dG1 LYS 617 HB3 -0.42 0.11 -0.10 -0.04 1.79 1.33 2j1dG1 LYS 617 HG2 -1.00 0.03 -0.01 -0.04 1.46 0.44 2j1dG1 LYS 617 HG3 -1.43 -0.06 -0.08 -0.04 1.46 -0.15 2j1dG1 LYS 617 HD2 -0.09 0.02 -0.03 -0.04 1.69 1.55 2j1dG1 LYS 617 HD3 -0.14 -0.02 -0.02 -0.04 1.68 1.45 2j1dG1 LYS 617 HE2 -0.20 -0.01 -0.06 -0.04 2.99 2.68 2j1dG1 LYS 617 HE3 -0.21 0.03 -0.03 -0.04 2.99 2.73 2j1dG1 LEU 618 H -0.49 0.09 0.15 -0.55 8.37 7.58 2j1dG1 LEU 618 HA -0.19 0.17 0.73 -0.75 4.35 4.31 2j1dG1 LEU 618 HB2 -0.47 -0.08 0.14 -0.04 1.64 1.18 2j1dG1 LEU 618 HB3 -0.22 0.12 -0.10 -0.04 1.64 1.40 2j1dG1 LEU 618 HG -0.18 -0.01 0.03 -0.04 1.64 1.44 2j1dG1 LEU 618 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.81 2j1dG1 LEU 618 HD23 -0.06 0.02 0.03 -0.04 0.89 0.83 2j1dG1 PRO 619 HA -0.12 0.07 0.52 -0.51 4.44 4.40 2j1dG1 PRO 619 HB2 -0.06 -0.05 -0.02 -0.04 2.28 2.10 2j1dG1 PRO 619 HB3 -0.07 0.04 0.10 -0.04 2.02 2.05 2j1dG1 PRO 619 HG2 -0.06 0.07 0.06 -0.04 2.03 2.06 2j1dG1 PRO 619 HG3 -0.08 0.07 0.07 -0.04 2.03 2.05 2j1dG1 PRO 619 HD2 -0.09 0.08 0.21 -0.04 3.68 3.84 2j1dG1 PRO 619 HD3 -0.12 0.32 0.22 -0.04 3.65 4.04 2j1dG1 GLU 620 H -0.08 0.17 0.18 -0.55 8.60 8.32 2j1dG1 GLU 620 HA -0.08 0.12 0.44 -0.75 4.29 4.01 2j1dG1 GLU 620 HB2 -0.05 -0.00 0.11 -0.04 2.09 2.11 2j1dG1 GLU 620 HB3 -0.04 0.04 0.08 -0.04 1.99 2.03 2j1dG1 GLU 620 HG2 -0.05 0.05 0.05 -0.04 2.34 2.34 2j1dG1 GLU 620 HG3 -0.10 0.04 0.04 -0.04 2.34 2.28 2j1dG1 ASN 621 H -0.04 0.05 -0.21 -0.55 8.53 7.78 2j1dG1 ASN 621 HA -0.02 0.15 0.48 -0.75 4.76 4.62 2j1dG1 ASN 621 HB2 -0.02 0.06 0.12 -0.04 2.88 3.01 2j1dG1 ASN 621 HB3 -0.02 -0.01 0.07 -0.04 2.79 2.78 2j1dG1 ASN 621 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.96 2j1dG1 ASN 621 HD22 -0.03 0.01 0.01 -0.04 7.74 7.69 2j1dG1 LYS 622 H -0.04 0.28 -0.73 -0.55 8.42 7.37 2j1dG1 LYS 622 HA -0.01 0.22 0.84 -0.75 4.32 4.62 2j1dG1 LYS 622 HB2 -0.05 0.11 0.03 -0.04 1.87 1.92 2j1dG1 LYS 622 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.81 2j1dG1 LYS 622 HG2 -0.01 0.01 0.05 -0.04 1.46 1.47 2j1dG1 LYS 622 HG3 -0.02 0.02 -0.17 -0.04 1.46 1.25 2j1dG1 LYS 622 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 2j1dG1 LYS 622 HD3 -0.05 -0.01 0.03 -0.04 1.68 1.60 2j1dG1 LYS 622 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.96 2j1dG1 LYS 622 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 2j1dG1 LEU 623 H -0.01 0.36 -0.19 -0.55 8.37 7.99 2j1dG1 LEU 623 HA 0.08 0.04 0.73 -0.75 4.35 4.45 2j1dG1 LEU 623 HB2 0.02 0.17 0.14 -0.04 1.64 1.93 2j1dG1 LEU 623 HB3 0.08 -0.22 0.20 -0.04 1.64 1.66 2j1dG1 LEU 623 HG -0.05 0.08 0.09 -0.04 1.64 1.72 2j1dG1 LEU 623 HD13 -0.03 0.01 0.01 -0.04 0.93 0.87 2j1dG1 LEU 623 HD23 -0.05 -0.02 -0.14 -0.04 0.89 0.64 2j1dG1 GLU 624 H 0.06 0.08 0.12 -0.55 8.60 8.32 2j1dG1 GLU 624 HA 0.03 0.04 0.37 -0.75 4.29 3.98 2j1dG1 GLU 624 HB2 0.02 -0.02 0.04 -0.04 2.09 2.09 2j1dG1 GLU 624 HB3 0.02 0.11 -0.50 -0.04 1.99 1.58 2j1dG1 GLU 624 HG2 0.02 -0.00 -0.49 -0.04 2.34 1.82 2j1dG1 GLU 624 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.24 2j1dG1 GLY 625 H 0.04 0.17 -0.71 -0.55 8.43 7.39 2j1dG1 GLY 625 HA2 0.02 0.22 0.84 -0.51 4.01 4.58 2j1dG1 GLY 625 HA3 0.02 0.05 0.26 -0.51 4.01 3.83 2j1dG1 THR 626 H 0.07 -0.11 -0.08 -0.55 8.28 7.62 2j1dG1 THR 626 HA 0.02 0.25 0.10 -0.75 4.39 4.01 2j1dG1 THR 626 HB 0.20 -0.05 0.16 -0.04 4.32 4.59 2j1dG1 THR 626 HG23 0.12 0.04 0.02 -0.04 1.22 1.36 2j1dG1 VAL 627 H -0.16 0.20 0.14 -0.55 8.24 7.87 2j1dG1 VAL 627 HA -0.17 0.16 0.50 -0.75 4.13 3.86 2j1dG1 VAL 627 HB -0.64 0.02 -0.10 -0.04 2.12 1.36 2j1dG1 VAL 627 HG13 -0.25 0.03 0.06 -0.04 0.97 0.77 2j1dG1 VAL 627 HG23 -0.96 -0.00 0.06 -0.04 0.95 0.00 2j1dG1 TRP 628 H -0.02 0.01 -0.32 -0.55 7.97 7.09 2j1dG1 TRP 628 HA -0.01 0.09 0.23 -0.75 4.62 4.18 2j1dG1 TRP 628 HB2 -0.02 -0.05 0.04 -0.04 3.23 3.16 2j1dG1 TRP 628 HB3 -0.02 0.09 0.04 -0.04 3.23 3.30 2j1dG1 TRP 628 HD1 -0.02 -0.02 0.04 -0.04 7.22 7.17 2j1dG1 TRP 628 HE1 -0.02 0.05 0.02 -0.04 10.20 10.20 2j1dG1 TRP 628 HE3 0.00 0.01 -0.02 -0.04 7.59 7.54 2j1dG1 TRP 628 HZ2 0.01 0.03 -0.00 -0.04 7.44 7.43 2j1dG1 TRP 628 HZ3 0.04 -0.00 -0.04 -0.04 7.13 7.09 2j1dG1 TRP 628 HH2 0.06 0.02 -0.02 -0.04 7.19 7.21 2j1dG1 THR 629 H 0.14 0.02 -0.21 -0.55 8.28 7.68 2j1dG1 THR 629 HA 0.08 0.06 0.55 -0.75 4.39 4.32 2j1dG1 THR 629 HB 0.03 0.24 -0.03 -0.04 4.32 4.51 2j1dG1 THR 629 HG23 0.02 0.02 -0.16 -0.04 1.22 1.06 2j1dG1 GLU 630 H -0.01 0.43 -0.37 -0.55 8.60 8.10 2j1dG1 GLU 630 HA 0.00 0.13 0.67 -0.75 4.29 4.35 2j1dG1 GLU 630 HB2 -0.07 0.08 0.07 -0.04 2.09 2.13 2j1dG1 GLU 630 HB3 -0.04 -0.05 0.14 -0.04 1.99 2.00 2j1dG1 GLU 630 HG2 -0.02 0.00 -0.05 -0.04 2.34 2.23 2j1dG1 GLU 630 HG3 -0.02 -0.06 -0.10 -0.04 2.34 2.11 2j1dG1 ILE 631 H 0.06 0.40 -0.26 -0.55 8.25 7.91 2j1dG1 ILE 631 HA 0.01 0.12 0.78 -0.75 4.18 4.33 2j1dG1 ILE 631 HB 0.15 -0.03 0.08 -0.04 1.89 2.06 2j1dG1 ILE 631 HG12 -0.11 0.02 -0.08 -0.04 1.49 1.29 2j1dG1 ILE 631 HG13 -0.17 0.10 -0.28 -0.04 1.21 0.82 2j1dG1 ILE 631 HG23 0.20 -0.04 -0.12 -0.04 0.93 0.93 2j1dG1 ILE 631 HD13 -0.63 -0.04 -0.14 -0.04 0.88 0.02 2j1dG1 ASP 632 H 0.04 0.17 0.05 -0.55 8.40 8.12 2j1dG1 ASP 632 HA 0.08 0.12 0.70 -0.75 4.63 4.78 2j1dG1 ASP 632 HB2 0.05 0.21 -0.20 -0.04 2.71 2.73 2j1dG1 ASP 632 HB3 0.03 0.00 0.07 -0.04 2.70 2.75 2j1dG1 ASP 633 H 0.08 0.26 0.12 -0.55 8.40 8.31 2j1dG1 ASP 633 HA -0.09 0.09 0.41 -0.75 4.63 4.28 2j1dG1 ASP 633 HB2 -0.22 0.02 0.12 -0.04 2.71 2.59 2j1dG1 ASP 633 HB3 0.06 0.01 0.09 -0.04 2.70 2.82 2j1dG1 THR 634 H 0.06 0.11 -0.34 -0.55 8.28 7.56 2j1dG1 THR 634 HA 0.37 0.10 0.21 -0.75 4.39 4.32 2j1dG1 THR 634 HB 0.17 0.09 0.05 -0.04 4.32 4.59 2j1dG1 THR 634 HG23 0.17 0.00 -0.03 -0.04 1.22 1.33 2j1dG1 LYS 635 H -0.01 0.22 -0.31 -0.55 8.42 7.76 2j1dG1 LYS 635 HA 0.04 0.16 0.71 -0.75 4.32 4.47 2j1dG1 LYS 635 HB2 -0.01 0.01 -0.02 -0.04 1.87 1.81 2j1dG1 LYS 635 HB3 0.02 0.03 0.07 -0.04 1.79 1.87 2j1dG1 LYS 635 HG2 0.01 -0.08 0.03 -0.04 1.46 1.39 2j1dG1 LYS 635 HG3 -0.02 0.15 0.12 -0.04 1.46 1.67 2j1dG1 LYS 635 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2j1dG1 LYS 635 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 2j1dG1 LYS 635 HE2 0.01 -0.01 0.00 -0.04 2.99 2.96 2j1dG1 LYS 635 HE3 0.01 0.03 0.08 -0.04 2.99 3.06 2j1dG1 VAL 636 H -0.17 0.23 -0.09 -0.55 8.24 7.66 2j1dG1 VAL 636 HA -0.08 0.04 0.45 -0.75 4.13 3.79 2j1dG1 VAL 636 HB -0.48 0.21 0.18 -0.04 2.12 1.98 2j1dG1 VAL 636 HG13 -0.14 -0.01 -0.05 -0.04 0.97 0.73 2j1dG1 VAL 636 HG23 -0.11 -0.01 0.08 -0.04 0.95 0.87 2j1dG1 PHE 637 H -0.23 0.27 -0.35 -0.55 8.34 7.47 2j1dG1 PHE 637 HA 0.02 0.00 0.27 -0.75 4.62 4.16 2j1dG1 PHE 637 HB2 0.03 0.14 0.07 -0.04 3.15 3.35 2j1dG1 PHE 637 HB3 0.02 0.00 0.03 -0.04 3.06 3.08 2j1dG1 PHE 637 HD2 0.03 0.04 0.04 -0.04 7.28 7.34 2j1dG1 PHE 637 HE2 0.04 -0.04 -0.09 -0.04 7.38 7.25 2j1dG1 PHE 637 HZ 0.07 -0.04 -0.03 -0.04 7.32 7.27 2j1dG1 LYS 638 H 0.12 0.19 -0.24 -0.55 8.42 7.94 2j1dG1 LYS 638 HA 0.08 0.06 0.56 -0.75 4.32 4.27 2j1dG1 LYS 638 HB2 0.05 0.14 0.10 -0.04 1.87 2.12 2j1dG1 LYS 638 HB3 0.05 -0.03 0.05 -0.04 1.79 1.81 2j1dG1 LYS 638 HG2 0.06 -0.03 0.06 -0.04 1.46 1.51 2j1dG1 LYS 638 HG3 0.11 -0.03 0.07 -0.04 1.46 1.58 2j1dG1 LYS 638 HD2 0.07 0.03 0.06 -0.04 1.69 1.80 2j1dG1 LYS 638 HD3 0.06 -0.01 0.16 -0.04 1.68 1.85 2j1dG1 LYS 638 HE2 0.04 0.00 0.02 -0.04 2.99 3.01 2j1dG1 LYS 638 HE3 0.04 -0.02 0.02 -0.04 2.99 2.99 2j1dG1 ILE 639 H 0.03 0.20 -0.31 -0.55 8.25 7.61 2j1dG1 ILE 639 HA 0.02 0.06 0.54 -0.75 4.18 4.04 2j1dG1 ILE 639 HB -0.01 0.04 0.19 -0.04 1.89 2.07 2j1dG1 ILE 639 HG12 0.00 -0.04 -0.00 -0.04 1.49 1.41 2j1dG1 ILE 639 HG13 0.01 -0.01 -0.08 -0.04 1.21 1.09 2j1dG1 ILE 639 HG23 -0.00 -0.03 -0.11 -0.04 0.93 0.74 2j1dG1 ILE 639 HD13 -0.01 0.04 -0.11 -0.04 0.88 0.76 2j1dG1 LEU 640 H 0.03 0.62 0.10 -0.55 8.37 8.57 2j1dG1 LEU 640 HA 0.02 -0.02 0.39 -0.75 4.35 3.99 2j1dG1 LEU 640 HB2 0.06 0.11 0.06 -0.04 1.64 1.83 2j1dG1 LEU 640 HB3 0.06 -0.08 -0.26 -0.04 1.64 1.32 2j1dG1 LEU 640 HG 0.01 -0.02 -0.03 -0.04 1.64 1.56 2j1dG1 LEU 640 HD13 -0.02 0.03 -0.01 -0.04 0.93 0.89 2j1dG1 LEU 640 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 2j1dG1 ASP 641 H 0.03 0.15 0.13 -0.55 8.40 8.16 2j1dG1 ASP 641 HA 0.03 0.17 0.77 -0.75 4.63 4.85 2j1dG1 ASP 641 HB2 0.02 0.12 0.17 -0.04 2.71 2.99 2j1dG1 ASP 641 HB3 0.03 -0.03 0.24 -0.04 2.70 2.91 2j1dG1 LEU 642 H 0.05 0.46 -0.04 -0.55 8.37 8.30 2j1dG1 LEU 642 HA 0.07 0.07 0.38 -0.75 4.35 4.12 2j1dG1 LEU 642 HB2 0.05 -0.00 0.09 -0.04 1.64 1.73 2j1dG1 LEU 642 HB3 0.06 -0.00 -0.02 -0.04 1.64 1.63 2j1dG1 LEU 642 HG 0.10 0.24 0.01 -0.04 1.64 1.95 2j1dG1 LEU 642 HD13 0.09 0.01 0.01 -0.04 0.93 0.99 2j1dG1 LEU 642 HD23 0.19 -0.03 -0.05 -0.04 0.89 0.96 2j1dG1 GLU 643 H 0.03 0.16 -0.06 -0.55 8.60 8.19 2j1dG1 GLU 643 HA 0.03 0.07 0.43 -0.75 4.29 4.06 2j1dG1 GLU 643 HB2 0.02 0.04 0.11 -0.04 2.09 2.22 2j1dG1 GLU 643 HB3 0.02 -0.01 0.03 -0.04 1.99 1.99 2j1dG1 GLU 643 HG2 0.01 0.01 -0.14 -0.04 2.34 2.19 2j1dG1 GLU 643 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 2j1dG1 ASP 644 H 0.03 0.13 -0.43 -0.55 8.40 7.58 2j1dG1 ASP 644 HA 0.02 0.08 0.48 -0.75 4.63 4.45 2j1dG1 ASP 644 HB2 0.02 -0.04 0.08 -0.04 2.71 2.72 2j1dG1 ASP 644 HB3 0.04 0.14 0.07 -0.04 2.70 2.91 2j1dG1 LEU 645 H 0.06 0.30 -0.14 -0.55 8.37 8.05 2j1dG1 LEU 645 HA 0.19 0.03 0.40 -0.75 4.35 4.22 2j1dG1 LEU 645 HB2 0.08 0.03 0.16 -0.04 1.64 1.87 2j1dG1 LEU 645 HB3 0.08 0.09 0.12 -0.04 1.64 1.89 2j1dG1 LEU 645 HG 0.04 -0.03 -0.00 -0.04 1.64 1.60 2j1dG1 LEU 645 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.87 2j1dG1 LEU 645 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.88 2j1dG1 GLU 646 H 0.07 0.57 -0.09 -0.55 8.60 8.60 2j1dG1 GLU 646 HA 0.08 0.07 0.28 -0.75 4.29 3.97 2j1dG1 GLU 646 HB2 0.04 0.08 0.11 -0.04 2.09 2.28 2j1dG1 GLU 646 HB3 0.04 -0.02 -0.06 -0.04 1.99 1.91 2j1dG1 GLU 646 HG2 0.05 0.03 0.00 -0.04 2.34 2.38 2j1dG1 GLU 646 HG3 0.05 0.15 -0.03 -0.04 2.34 2.47 2j1dG1 ARG 647 H 0.03 0.41 -0.17 -0.55 8.46 8.18 2j1dG1 ARG 647 HA 0.00 0.03 0.54 -0.75 4.34 4.16 2j1dG1 ARG 647 HB2 -0.00 0.06 0.19 -0.04 1.90 2.11 2j1dG1 ARG 647 HB3 -0.02 -0.02 0.00 -0.04 1.80 1.72 2j1dG1 ARG 647 HG2 -0.00 -0.03 0.06 -0.04 1.67 1.66 2j1dG1 ARG 647 HG3 0.01 0.04 0.09 -0.04 1.67 1.76 2j1dG1 ARG 647 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.09 2j1dG1 ARG 647 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.17 2j1dG1 THR 648 H -0.01 0.43 -0.21 -0.55 8.28 7.94 2j1dG1 THR 648 HA -0.21 0.07 0.34 -0.75 4.39 3.83 2j1dG1 THR 648 HB -0.22 -0.07 0.09 -0.04 4.32 4.08 2j1dG1 THR 648 HG23 -0.01 -0.04 0.16 -0.04 1.22 1.29 2j1dG1 PHE 649 H 0.07 0.39 -0.24 -0.55 8.34 8.01 2j1dG1 PHE 649 HA -0.01 0.16 0.73 -0.75 4.62 4.75 2j1dG1 PHE 649 HB2 -0.01 0.05 0.11 -0.04 3.15 3.26 2j1dG1 PHE 649 HB3 -0.02 -0.07 0.17 -0.04 3.06 3.10 2j1dG1 PHE 649 HD2 -0.02 0.06 0.01 -0.04 7.28 7.29 2j1dG1 PHE 649 HE2 -0.02 -0.06 -0.03 -0.04 7.38 7.23 2j1dG1 PHE 649 HZ -0.03 -0.05 -0.03 -0.04 7.32 7.17 2j1dG1 SER 650 H 0.01 0.24 -0.20 -0.55 8.46 7.96 2j1dG1 SER 650 HA 0.07 0.08 0.66 -0.75 4.49 4.55 2j1dG1 SER 650 HB2 0.07 -0.09 0.16 -0.04 3.95 4.05 2j1dG1 SER 650 HB3 0.03 0.18 0.23 -0.04 3.93 4.33 2j1dG1 ALA 651 H 0.07 0.60 0.22 -0.55 8.40 8.74 2j1dG1 ALA 651 HA -0.05 0.17 0.27 -0.75 4.34 3.98 2j1dG1 ALA 651 HB3 -0.07 -0.04 -0.31 -0.04 1.41 0.94 2j1dG1 TYR 652 H 0.17 0.06 -0.21 -0.55 8.29 7.77 2j1dG1 TYR 652 HA -0.04 0.23 0.55 -0.75 4.56 4.55 2j1dG1 TYR 652 HB2 -0.01 -0.05 0.04 -0.04 3.06 2.99 2j1dG1 TYR 652 HB3 -0.02 0.03 -0.17 -0.04 2.98 2.78 2j1dG1 TYR 652 HD2 -0.02 0.03 -0.31 -0.04 7.15 6.81 2j1dG1 TYR 652 HE2 -0.00 0.05 -0.07 -0.04 6.85 6.78 2j1dG1 GLN 653 H 0.00 0.95 0.11 -0.55 8.47 8.98 2j1dG1 GLN 653 HA -0.00 -0.06 0.49 -0.75 4.36 4.03 2j1dG1 GLN 653 HB2 0.04 0.28 0.27 -0.04 2.15 2.69 2j1dG1 GLN 653 HB3 0.00 -0.02 0.15 -0.04 2.02 2.12 2j1dG1 GLN 653 HG2 0.04 -0.15 0.05 -0.04 2.40 2.30 2j1dG1 GLN 653 HG3 0.03 0.04 0.00 -0.04 2.39 2.42 2j1dG1 GLN 653 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.87 2j1dG1 GLN 653 HE22 0.00 0.03 -0.03 -0.04 7.69 7.65 2j1dG1 LYS 683 HA 0.05 -0.11 0.49 -0.75 4.32 4.00 2j1dG1 LYS 683 HB2 0.18 -0.02 -0.13 -0.04 1.87 1.86 2j1dG1 LYS 683 HB3 0.05 -0.00 0.08 -0.04 1.79 1.87 2j1dG1 LYS 683 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.45 2j1dG1 LYS 683 HG3 0.04 -0.00 0.08 -0.04 1.46 1.53 2j1dG1 LYS 683 HD2 -0.19 -0.02 -0.09 -0.04 1.69 1.35 2j1dG1 LYS 683 HD3 -0.05 0.02 -0.04 -0.04 1.68 1.57 2j1dG1 LYS 683 HE2 -0.13 0.00 -0.01 -0.04 2.99 2.81 2j1dG1 LYS 683 HE3 -0.10 -0.00 -0.00 -0.04 2.99 2.85 2j1dG1 GLU 684 H 0.04 0.03 3.01 -0.55 8.60 11.13 2j1dG1 GLU 684 HA 0.01 0.30 0.55 -0.75 4.29 4.40 2j1dG1 GLU 684 HB2 -0.04 0.13 0.04 -0.04 2.09 2.17 2j1dG1 GLU 684 HB3 -0.01 -0.03 0.16 -0.04 1.99 2.07 2j1dG1 GLU 684 HG2 -0.02 -0.06 0.29 -0.04 2.34 2.51 2j1dG1 GLU 684 HG3 -0.07 0.02 -0.32 -0.04 2.34 1.92 2j1dG1 LEU 685 H -0.19 0.74 0.09 -0.55 8.37 8.45 2j1dG1 LEU 685 HA -0.73 0.16 0.53 -0.75 4.35 3.56 2j1dG1 LEU 685 HB2 -0.41 0.04 -0.13 -0.04 1.64 1.10 2j1dG1 LEU 685 HB3 -0.32 -0.15 -0.08 -0.04 1.64 1.06 2j1dG1 LEU 685 HG -0.95 0.02 -0.12 -0.04 1.64 0.55 2j1dG1 LEU 685 HD13 -0.36 -0.00 -0.08 -0.04 0.93 0.44 2j1dG1 LEU 685 HD23 -0.69 -0.00 -0.23 -0.04 0.89 -0.08 2j1dG1 SER 686 H -0.26 0.97 0.24 -0.55 8.46 8.87 2j1dG1 SER 686 HA -0.11 -0.13 0.82 -0.75 4.49 4.32 2j1dG1 SER 686 HB2 -0.08 0.02 -0.16 -0.04 3.95 3.69 2j1dG1 SER 686 HB3 -0.06 0.16 0.08 -0.04 3.93 4.07 2j1dG1 VAL 687 H -0.08 -0.09 0.14 -0.55 8.24 7.66 2j1dG1 VAL 687 HA -0.05 0.22 0.96 -0.75 4.13 4.51 2j1dG1 VAL 687 HB -0.10 -0.08 -0.00 -0.04 2.12 1.90 2j1dG1 VAL 687 HG13 0.02 0.00 -0.18 -0.04 0.97 0.77 2j1dG1 VAL 687 HG23 -0.21 0.06 -0.22 -0.04 0.95 0.54 2j1dG1 ILE 688 H -0.02 -0.02 0.13 -0.55 8.25 7.79 2j1dG1 ILE 688 HA 0.02 0.03 0.51 -0.75 4.18 3.97 2j1dG1 ILE 688 HB 0.01 -0.08 0.06 -0.04 1.89 1.84 2j1dG1 ILE 688 HG12 0.02 -0.03 0.07 -0.04 1.49 1.51 2j1dG1 ILE 688 HG13 0.04 0.06 -0.04 -0.04 1.21 1.23 2j1dG1 ILE 688 HG23 0.03 0.05 -0.17 -0.04 0.93 0.80 2j1dG1 ILE 688 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 2j1dG1 ASP 689 H 0.03 0.04 0.14 -0.55 8.40 8.06 2j1dG1 ASP 689 HA 0.03 0.26 0.31 -0.75 4.63 4.48 2j1dG1 ASP 689 HB2 0.05 0.01 0.18 -0.04 2.71 2.91 2j1dG1 ASP 689 HB3 0.05 0.09 0.16 -0.04 2.70 2.95 2j1dG1 GLY 690 H 0.04 0.22 0.18 -0.55 8.43 8.32 2j1dG1 GLY 690 HA2 0.01 0.13 0.26 -0.51 4.01 3.90 2j1dG1 GLY 690 HA3 0.02 0.14 0.33 -0.51 4.01 3.99 2j1dG1 ARG 691 H 0.04 0.08 -0.08 -0.55 8.46 7.94 2j1dG1 ARG 691 HA 0.03 0.14 0.46 -0.75 4.34 4.21 2j1dG1 ARG 691 HB2 0.04 0.05 0.10 -0.04 1.90 2.05 2j1dG1 ARG 691 HB3 0.05 -0.09 0.10 -0.04 1.80 1.82 2j1dG1 ARG 691 HG2 0.06 0.02 -0.26 -0.04 1.67 1.45 2j1dG1 ARG 691 HG3 0.05 0.04 -0.01 -0.04 1.67 1.70 2j1dG1 ARG 691 HD2 0.05 0.01 0.01 -0.04 3.22 3.24 2j1dG1 ARG 691 HD3 0.06 -0.02 -0.02 -0.04 3.22 3.20 2j1dG1 ARG 692 H 0.05 0.06 -0.16 -0.55 8.46 7.85 2j1dG1 ARG 692 HA 0.09 0.11 0.43 -0.75 4.34 4.21 2j1dG1 ARG 692 HB2 0.06 -0.04 0.06 -0.04 1.90 1.94 2j1dG1 ARG 692 HB3 0.09 0.05 -0.03 -0.04 1.80 1.86 2j1dG1 ARG 692 HG2 0.15 0.09 0.01 -0.04 1.67 1.88 2j1dG1 ARG 692 HG3 0.09 -0.05 -0.01 -0.04 1.67 1.66 2j1dG1 ARG 692 HD2 0.07 0.07 0.01 -0.04 3.22 3.33 2j1dG1 ARG 692 HD3 0.06 -0.07 0.03 -0.04 3.22 3.20 2j1dG1 ALA 693 H 0.01 0.59 -0.24 -0.55 8.40 8.21 2j1dG1 ALA 693 HA -0.03 -0.04 0.38 -0.75 4.34 3.90 2j1dG1 ALA 693 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 2j1dG1 GLN 694 H -0.02 0.70 -0.09 -0.55 8.47 8.52 2j1dG1 GLN 694 HA -0.06 -0.02 0.50 -0.75 4.36 4.03 2j1dG1 GLN 694 HB2 -0.02 0.06 0.16 -0.04 2.15 2.32 2j1dG1 GLN 694 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 2j1dG1 GLN 694 HG2 -0.01 0.01 0.00 -0.04 2.40 2.36 2j1dG1 GLN 694 HG3 -0.03 -0.01 -0.09 -0.04 2.39 2.22 2j1dG1 GLN 694 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.90 2j1dG1 GLN 694 HE22 -0.04 -0.00 0.00 -0.04 7.69 7.62 2j1dG1 ASN 695 H -0.06 0.51 -0.20 -0.55 8.53 8.24 2j1dG1 ASN 695 HA -0.09 0.03 0.49 -0.75 4.76 4.44 2j1dG1 ASN 695 HB2 -0.09 0.14 0.15 -0.04 2.88 3.04 2j1dG1 ASN 695 HB3 -0.14 -0.03 -0.03 -0.04 2.79 2.55 2j1dG1 ASN 695 HD21 0.13 -0.05 -0.09 -0.04 7.03 6.98 2j1dG1 ASN 695 HD22 0.27 -0.02 -0.05 -0.04 7.74 7.89 2j1dG1 CYS 696 H -0.30 0.48 -0.15 -0.55 8.50 7.98 2j1dG1 CYS 696 HA -0.69 0.07 0.54 -0.75 4.58 3.74 2j1dG1 CYS 696 HB2 -0.16 0.17 0.23 -0.04 2.97 3.17 2j1dG1 CYS 696 HB3 -0.24 -0.08 -0.05 -0.04 2.97 2.55 2j1dG1 ASN 697 H -0.16 0.54 -0.01 -0.55 8.53 8.35 2j1dG1 ASN 697 HA -0.14 -0.02 0.40 -0.75 4.76 4.24 2j1dG1 ASN 697 HB2 -0.08 0.12 0.17 -0.04 2.88 3.05 2j1dG1 ASN 697 HB3 -0.07 0.00 0.06 -0.04 2.79 2.74 2j1dG1 ASN 697 HD21 -0.04 -0.15 -0.01 -0.04 7.03 6.78 2j1dG1 ASN 697 HD22 -0.05 0.04 -0.05 -0.04 7.74 7.65 2j1dG1 ILE 698 H -0.14 0.46 -0.31 -0.55 8.25 7.72 2j1dG1 ILE 698 HA -0.06 0.05 0.53 -0.75 4.18 3.94 2j1dG1 ILE 698 HB -0.09 0.16 0.17 -0.04 1.89 2.09 2j1dG1 ILE 698 HG12 -0.03 -0.04 0.03 -0.04 1.49 1.41 2j1dG1 ILE 698 HG13 -0.06 0.13 0.08 -0.04 1.21 1.32 2j1dG1 ILE 698 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 2j1dG1 ILE 698 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.78 2j1dG1 LEU 699 H -0.21 0.42 -0.09 -0.55 8.37 7.94 2j1dG1 LEU 699 HA -0.05 0.03 0.43 -0.75 4.35 4.01 2j1dG1 LEU 699 HB2 -0.07 0.03 0.12 -0.04 1.64 1.69 2j1dG1 LEU 699 HB3 -0.30 0.11 0.20 -0.04 1.64 1.60 2j1dG1 LEU 699 HG -0.08 -0.04 -0.28 -0.04 1.64 1.20 2j1dG1 LEU 699 HD13 0.09 -0.01 0.01 -0.04 0.93 0.99 2j1dG1 LEU 699 HD23 0.16 0.01 -0.12 -0.04 0.89 0.90 2j1dG1 LEU 700 H -0.22 0.69 -0.07 -0.55 8.37 8.22 2j1dG1 LEU 700 HA -0.17 0.03 0.54 -0.75 4.35 4.00 2j1dG1 LEU 700 HB2 -0.19 0.05 0.08 -0.04 1.64 1.53 2j1dG1 LEU 700 HB3 -0.15 -0.01 0.01 -0.04 1.64 1.45 2j1dG1 LEU 700 HG -0.55 0.12 -0.00 -0.04 1.64 1.17 2j1dG1 LEU 700 HD13 -0.32 -0.03 -0.12 -0.04 0.93 0.41 2j1dG1 LEU 700 HD23 -0.62 0.00 -0.02 -0.04 0.89 0.21 2j1dG1 SER 701 H -0.09 0.46 -0.25 -0.55 8.46 8.04 2j1dG1 SER 701 HA -0.04 0.03 0.48 -0.75 4.49 4.19 2j1dG1 SER 701 HB2 -0.03 -0.06 0.12 -0.04 3.95 3.93 2j1dG1 SER 701 HB3 -0.05 0.06 0.17 -0.04 3.93 4.06 2j1dG1 ARG 702 H -0.05 0.15 -0.55 -0.55 8.46 7.46 2j1dG1 ARG 702 HA -0.01 0.08 0.62 -0.75 4.34 4.27 2j1dG1 ARG 702 HB2 -0.02 0.17 0.11 -0.04 1.90 2.12 2j1dG1 ARG 702 HB3 -0.02 0.09 0.16 -0.04 1.80 1.99 2j1dG1 ARG 702 HG2 0.00 -0.04 -0.08 -0.04 1.67 1.52 2j1dG1 ARG 702 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.65 2j1dG1 ARG 702 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.14 2j1dG1 ARG 702 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.10 2j1dG1 LEU 703 H -0.04 0.48 0.08 -0.55 8.37 8.35 2j1dG1 LEU 703 HA 0.00 0.04 0.50 -0.75 4.35 4.14 2j1dG1 LEU 703 HB2 -0.04 0.25 0.25 -0.04 1.64 2.05 2j1dG1 LEU 703 HB3 -0.02 -0.14 0.00 -0.04 1.64 1.44 2j1dG1 LEU 703 HG 0.02 -0.03 0.03 -0.04 1.64 1.62 2j1dG1 LEU 703 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.84 2j1dG1 LEU 703 HD23 0.03 -0.02 0.07 -0.04 0.89 0.93 2j1dG1 LYS 704 H -0.03 0.43 -0.18 -0.55 8.42 8.08 2j1dG1 LYS 704 HA -0.02 0.05 0.23 -0.75 4.32 3.83 2j1dG1 LYS 704 HB2 0.00 0.16 -0.24 -0.04 1.87 1.75 2j1dG1 LYS 704 HB3 -0.00 -0.10 0.15 -0.04 1.79 1.80 2j1dG1 LYS 704 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 2j1dG1 LYS 704 HG3 -0.01 0.08 -0.45 -0.04 1.46 1.04 2j1dG1 LYS 704 HD2 -0.00 0.02 -0.06 -0.04 1.69 1.61 2j1dG1 LYS 704 HD3 -0.00 -0.09 -0.01 -0.04 1.68 1.54 2j1dG1 LYS 704 HE2 -0.01 -0.00 0.04 -0.04 2.99 2.98 2j1dG1 LYS 704 HE3 -0.01 0.07 0.05 -0.04 2.99 3.06 2j1dG1 LEU 705 H -0.01 0.10 -0.24 -0.55 8.37 7.68 2j1dG1 LEU 705 HA 0.02 0.13 0.86 -0.75 4.35 4.60 2j1dG1 LEU 705 HB2 0.04 -0.03 -0.05 -0.04 1.64 1.55 2j1dG1 LEU 705 HB3 0.05 -0.09 -0.05 -0.04 1.64 1.50 2j1dG1 LEU 705 HG 0.02 0.32 -0.21 -0.04 1.64 1.73 2j1dG1 LEU 705 HD13 0.05 -0.01 -0.15 -0.04 0.93 0.78 2j1dG1 LEU 705 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.83 2j1dG1 SER 706 H 0.03 0.08 0.15 -0.55 8.46 8.18 2j1dG1 SER 706 HA 0.03 0.23 0.67 -0.75 4.49 4.67 2j1dG1 SER 706 HB2 0.03 0.04 0.17 -0.04 3.95 4.15 2j1dG1 SER 706 HB3 0.02 0.14 0.12 -0.04 3.93 4.18 2j1dG1 ASN 707 H 0.07 0.22 0.13 -0.55 8.53 8.41 2j1dG1 ASN 707 HA 0.13 0.13 0.46 -0.75 4.76 4.73 2j1dG1 ASN 707 HB2 0.07 0.01 0.06 -0.04 2.88 2.98 2j1dG1 ASN 707 HB3 0.07 0.06 0.02 -0.04 2.79 2.89 2j1dG1 ASN 707 HD21 0.14 0.00 -0.19 -0.04 7.03 6.94 2j1dG1 ASN 707 HD22 0.08 0.03 -0.08 -0.04 7.74 7.74 2j1dG1 ASP 708 H 0.05 0.07 -0.16 -0.55 8.40 7.81 2j1dG1 ASP 708 HA 0.04 0.14 0.40 -0.75 4.63 4.46 2j1dG1 ASP 708 HB2 0.03 -0.07 0.08 -0.04 2.71 2.71 2j1dG1 ASP 708 HB3 0.03 0.07 -0.04 -0.04 2.70 2.72 2j1dG1 GLU 709 H 0.05 0.01 -0.23 -0.55 8.60 7.87 2j1dG1 GLU 709 HA 0.04 0.06 0.34 -0.75 4.29 3.98 2j1dG1 GLU 709 HB2 0.04 0.01 0.14 -0.04 2.09 2.24 2j1dG1 GLU 709 HB3 0.04 0.08 -0.01 -0.04 1.99 2.05 2j1dG1 GLU 709 HG2 0.03 0.06 0.03 -0.04 2.34 2.42 2j1dG1 GLU 709 HG3 0.03 -0.09 0.05 -0.04 2.34 2.29 2j1dG1 ILE 710 H 0.08 0.54 -0.21 -0.55 8.25 8.11 2j1dG1 ILE 710 HA 0.10 0.01 0.36 -0.75 4.18 3.90 2j1dG1 ILE 710 HB 0.15 0.04 0.10 -0.04 1.89 2.14 2j1dG1 ILE 710 HG12 0.13 -0.01 -0.07 -0.04 1.49 1.50 2j1dG1 ILE 710 HG13 0.10 0.06 -0.12 -0.04 1.21 1.21 2j1dG1 ILE 710 HG23 0.23 0.00 -0.14 -0.04 0.93 0.98 2j1dG1 ILE 710 HD13 0.23 -0.01 -0.15 -0.04 0.88 0.90 2j1dG1 LYS 711 H 0.07 0.58 -0.14 -0.55 8.42 8.38 2j1dG1 LYS 711 HA 0.09 0.00 0.38 -0.75 4.32 4.04 2j1dG1 LYS 711 HB2 0.03 0.02 0.09 -0.04 1.87 1.97 2j1dG1 LYS 711 HB3 0.04 0.10 0.15 -0.04 1.79 2.04 2j1dG1 LYS 711 HG2 0.04 0.01 -0.20 -0.04 1.46 1.27 2j1dG1 LYS 711 HG3 0.05 -0.06 0.05 -0.04 1.46 1.46 2j1dG1 LYS 711 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 2j1dG1 LYS 711 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2j1dG1 LYS 711 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 2j1dG1 LYS 711 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.91 2j1dG1 ARG 712 H 0.05 0.49 -0.18 -0.55 8.46 8.27 2j1dG1 ARG 712 HA 0.05 0.07 0.51 -0.75 4.34 4.21 2j1dG1 ARG 712 HB2 0.04 0.10 0.14 -0.04 1.90 2.13 2j1dG1 ARG 712 HB3 0.04 -0.07 -0.01 -0.04 1.80 1.71 2j1dG1 ARG 712 HG2 0.04 -0.00 0.02 -0.04 1.67 1.69 2j1dG1 ARG 712 HG3 0.04 0.17 -0.00 -0.04 1.67 1.83 2j1dG1 ARG 712 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.18 2j1dG1 ARG 712 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 2j1dG1 ALA 713 H 0.06 0.65 -0.07 -0.55 8.40 8.50 2j1dG1 ALA 713 HA 0.05 -0.14 0.50 -0.75 4.34 4.00 2j1dG1 ALA 713 HB3 0.06 0.03 0.05 -0.04 1.41 1.50 2j1dG1 ILE 714 H 0.09 0.62 -0.06 -0.55 8.25 8.35 2j1dG1 ILE 714 HA 0.07 0.03 0.50 -0.75 4.18 4.02 2j1dG1 ILE 714 HB 0.12 0.10 0.15 -0.04 1.89 2.21 2j1dG1 ILE 714 HG12 0.18 0.17 -0.04 -0.04 1.49 1.76 2j1dG1 ILE 714 HG13 0.24 -0.01 -0.03 -0.04 1.21 1.37 2j1dG1 ILE 714 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.82 2j1dG1 ILE 714 HD13 0.08 -0.04 -0.09 -0.04 0.88 0.79 2j1dG1 LEU 715 H 0.08 0.63 -0.06 -0.55 8.37 8.47 2j1dG1 LEU 715 HA 0.10 -0.01 0.27 -0.75 4.35 3.95 2j1dG1 LEU 715 HB2 0.06 0.11 0.27 -0.04 1.64 2.03 2j1dG1 LEU 715 HB3 0.06 0.23 0.15 -0.04 1.64 2.03 2j1dG1 LEU 715 HG 0.05 -0.01 0.00 -0.04 1.64 1.64 2j1dG1 LEU 715 HD13 0.05 -0.02 0.04 -0.04 0.93 0.95 2j1dG1 LEU 715 HD23 0.07 0.04 0.05 -0.04 0.89 1.01 2j1dG1 THR 716 H 0.06 0.56 -0.10 -0.55 8.28 8.25 2j1dG1 THR 716 HA 0.05 0.01 0.67 -0.75 4.39 4.37 2j1dG1 THR 716 HB 0.03 -0.05 0.16 -0.04 4.32 4.42 2j1dG1 THR 716 HG23 0.04 0.02 0.07 -0.04 1.22 1.30 2j1dG1 MET 717 H 0.08 0.46 -0.56 -0.55 8.47 7.91 2j1dG1 MET 717 HA 0.04 0.10 0.32 -0.75 4.52 4.23 2j1dG1 MET 717 HB2 -0.03 0.10 -0.01 -0.04 2.15 2.17 2j1dG1 MET 717 HB3 -0.06 -0.03 0.18 -0.04 2.03 2.08 2j1dG1 MET 717 HG2 0.06 -0.01 -0.19 -0.04 2.63 2.45 2j1dG1 MET 717 HG3 -0.20 -0.07 -0.03 -0.04 2.56 2.22 2j1dG1 MET 717 HE3 -0.23 -0.03 -0.11 -0.04 2.10 1.69 2j1dG1 ASP 718 H 0.04 0.55 -0.09 -0.55 8.40 8.36 2j1dG1 ASP 718 HA 0.03 -0.12 0.35 -0.75 4.63 4.13 2j1dG1 ASP 718 HB2 0.03 0.08 -0.11 -0.04 2.71 2.67 2j1dG1 ASP 718 HB3 0.01 0.19 -0.05 -0.04 2.70 2.82 2j1dG1 GLU 719 H 0.02 0.13 -0.10 -0.55 8.60 8.11 2j1dG1 GLU 719 HA 0.01 0.20 0.48 -0.75 4.29 4.23 2j1dG1 GLU 719 HB2 0.01 0.00 0.10 -0.04 2.09 2.16 2j1dG1 GLU 719 HB3 0.01 0.17 0.08 -0.04 1.99 2.21 2j1dG1 GLU 719 HG2 0.02 -0.06 0.05 -0.04 2.34 2.30 2j1dG1 GLU 719 HG3 0.02 -0.01 -0.16 -0.04 2.34 2.14 2j1dG1 GLN 720 H 0.02 -0.01 -0.21 -0.55 8.47 7.73 2j1dG1 GLN 720 HA 0.01 0.25 0.79 -0.75 4.36 4.66 2j1dG1 GLN 720 HB2 0.02 -0.07 -0.04 -0.04 2.15 2.02 2j1dG1 GLN 720 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 2j1dG1 GLN 720 HG2 0.02 -0.07 -0.08 -0.04 2.40 2.23 2j1dG1 GLN 720 HG3 0.02 0.00 -0.03 -0.04 2.39 2.34 2j1dG1 GLN 720 HE21 0.01 0.03 -0.07 -0.04 6.97 6.90 2j1dG1 GLN 720 HE22 0.02 -0.05 -0.11 -0.04 7.69 7.51 2j1dG1 GLU 721 H 0.02 0.23 -0.46 -0.55 8.60 7.84 2j1dG1 GLU 721 HA 0.02 0.06 0.25 -0.75 4.29 3.87 2j1dG1 GLU 721 HB2 0.01 0.13 -0.41 -0.04 2.09 1.78 2j1dG1 GLU 721 HB3 0.01 -0.05 0.14 -0.04 1.99 2.05 2j1dG1 GLU 721 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 2j1dG1 GLU 721 HG3 0.01 0.16 -0.05 -0.04 2.34 2.42 2j1dG1 ASP 722 H 0.03 -0.01 -0.13 -0.55 8.40 7.74 2j1dG1 ASP 722 HA 0.02 0.25 0.64 -0.75 4.63 4.79 2j1dG1 ASP 722 HB2 0.04 -0.09 -0.06 -0.04 2.71 2.56 2j1dG1 ASP 722 HB3 0.03 0.06 0.04 -0.04 2.70 2.79 2j1dG1 LEU 723 H 0.03 0.05 -0.30 -0.55 8.37 7.61 2j1dG1 LEU 723 HA 0.05 0.23 0.81 -0.75 4.35 4.68 2j1dG1 LEU 723 HB2 0.05 -0.02 0.06 -0.04 1.64 1.69 2j1dG1 LEU 723 HB3 0.06 0.02 -0.02 -0.04 1.64 1.66 2j1dG1 LEU 723 HG 0.05 -0.13 -0.26 -0.04 1.64 1.26 2j1dG1 LEU 723 HD13 0.07 0.02 -0.16 -0.04 0.93 0.82 2j1dG1 LEU 723 HD23 0.07 0.07 -0.14 -0.04 0.89 0.84 2j1dG1 PRO 724 HA 0.04 0.15 0.45 -0.51 4.44 4.56 2j1dG1 PRO 724 HB2 0.04 -0.22 -0.00 -0.04 2.28 2.05 2j1dG1 PRO 724 HB3 0.03 0.07 0.12 -0.04 2.02 2.20 2j1dG1 PRO 724 HG2 0.03 0.08 0.03 -0.04 2.03 2.12 2j1dG1 PRO 724 HG3 0.03 0.14 -0.01 -0.04 2.03 2.14 2j1dG1 PRO 724 HD2 0.04 0.04 0.13 -0.04 3.68 3.85 2j1dG1 PRO 724 HD3 0.03 0.34 -0.35 -0.04 3.65 3.64 2j1dG1 LYS 725 H 0.05 0.20 0.16 -0.55 8.42 8.28 2j1dG1 LYS 725 HA 0.21 0.13 0.44 -0.75 4.32 4.34 2j1dG1 LYS 725 HB2 0.07 -0.03 0.13 -0.04 1.87 1.99 2j1dG1 LYS 725 HB3 0.16 0.03 -0.02 -0.04 1.79 1.92 2j1dG1 LYS 725 HG2 -0.04 0.04 -0.01 -0.04 1.46 1.41 2j1dG1 LYS 725 HG3 0.02 0.00 0.09 -0.04 1.46 1.53 2j1dG1 LYS 725 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.55 2j1dG1 LYS 725 HD3 -0.06 0.18 -0.08 -0.04 1.68 1.68 2j1dG1 LYS 725 HE2 0.01 -0.01 0.06 -0.04 2.99 3.00 2j1dG1 LYS 725 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 2j1dG1 ASP 726 H 0.07 0.11 -0.19 -0.55 8.40 7.84 2j1dG1 ASP 726 HA 0.06 0.10 0.36 -0.75 4.63 4.40 2j1dG1 ASP 726 HB2 0.03 0.05 0.04 -0.04 2.71 2.79 2j1dG1 ASP 726 HB3 0.05 0.01 0.05 -0.04 2.70 2.76 2j1dG1 MET 727 H 0.05 0.12 -0.32 -0.55 8.47 7.77 2j1dG1 MET 727 HA 0.04 0.09 0.63 -0.75 4.52 4.52 2j1dG1 MET 727 HB2 0.04 0.09 0.03 -0.04 2.15 2.28 2j1dG1 MET 727 HB3 0.04 0.01 0.01 -0.04 2.03 2.05 2j1dG1 MET 727 HG2 0.03 -0.13 -0.03 -0.04 2.63 2.46 2j1dG1 MET 727 HG3 0.03 0.14 0.04 -0.04 2.56 2.72 2j1dG1 MET 727 HE3 0.03 -0.04 -0.14 -0.04 2.10 1.90 2j1dG1 LEU 728 H 0.06 0.54 -0.20 -0.55 8.37 8.22 2j1dG1 LEU 728 HA 0.02 0.03 0.32 -0.75 4.35 3.97 2j1dG1 LEU 728 HB2 0.18 0.09 0.09 -0.04 1.64 1.96 2j1dG1 LEU 728 HB3 0.04 -0.01 -0.08 -0.04 1.64 1.55 2j1dG1 LEU 728 HG 0.08 0.10 -0.16 -0.04 1.64 1.63 2j1dG1 LEU 728 HD13 0.16 -0.03 -0.18 -0.04 0.93 0.84 2j1dG1 LEU 728 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 2j1dG1 GLU 729 H -0.12 0.49 -0.19 -0.55 8.60 8.23 2j1dG1 GLU 729 HA -0.52 0.04 0.43 -0.75 4.29 3.48 2j1dG1 GLU 729 HB2 -0.16 0.13 0.12 -0.04 2.09 2.13 2j1dG1 GLU 729 HB3 -0.08 0.11 0.09 -0.04 1.99 2.08 2j1dG1 GLU 729 HG2 -0.12 -0.00 -0.16 -0.04 2.34 2.02 2j1dG1 GLU 729 HG3 -0.25 -0.02 -0.00 -0.04 2.34 2.03 2j1dG1 GLN 730 H -0.03 0.41 -0.20 -0.55 8.47 8.10 2j1dG1 GLN 730 HA -0.07 0.02 0.45 -0.75 4.36 4.00 2j1dG1 GLN 730 HB2 0.08 0.10 0.17 -0.04 2.15 2.46 2j1dG1 GLN 730 HB3 0.21 -0.05 0.03 -0.04 2.02 2.17 2j1dG1 GLN 730 HG2 0.02 0.18 0.13 -0.04 2.40 2.68 2j1dG1 GLN 730 HG3 0.06 -0.02 0.04 -0.04 2.39 2.43 2j1dG1 GLN 730 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.87 2j1dG1 GLN 730 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 2j1dG1 LEU 731 H 0.04 0.63 -0.23 -0.55 8.37 8.26 2j1dG1 LEU 731 HA 0.27 -0.01 0.37 -0.75 4.35 4.23 2j1dG1 LEU 731 HB2 0.09 0.26 0.13 -0.04 1.64 2.08 2j1dG1 LEU 731 HB3 0.07 0.06 -0.03 -0.04 1.64 1.69 2j1dG1 LEU 731 HG 0.30 -0.02 -0.05 -0.04 1.64 1.83 2j1dG1 LEU 731 HD13 0.30 -0.01 -0.04 -0.04 0.93 1.14 2j1dG1 LEU 731 HD23 0.13 -0.01 -0.11 -0.04 0.89 0.86 2j1dG1 LEU 732 H -0.09 0.47 -0.38 -0.55 8.37 7.82 2j1dG1 LEU 732 HA -0.06 0.00 0.43 -0.75 4.35 3.97 2j1dG1 LEU 732 HB2 -0.21 0.18 0.13 -0.04 1.64 1.70 2j1dG1 LEU 732 HB3 -0.13 -0.08 0.01 -0.04 1.64 1.39 2j1dG1 LEU 732 HG -0.15 0.13 -0.07 -0.04 1.64 1.50 2j1dG1 LEU 732 HD13 -0.29 -0.03 -0.08 -0.04 0.93 0.49 2j1dG1 LEU 732 HD23 -0.09 -0.04 -0.11 -0.04 0.89 0.61 2j1dG1 LYS 733 H -0.20 0.34 -0.41 -0.55 8.42 7.60 2j1dG1 LYS 733 HA -0.21 0.08 0.75 -0.75 4.32 4.18 2j1dG1 LYS 733 HB2 -0.83 0.17 0.12 -0.04 1.87 1.28 2j1dG1 LYS 733 HB3 -0.60 -0.09 0.03 -0.04 1.79 1.08 2j1dG1 LYS 733 HG2 -0.20 -0.04 -0.00 -0.04 1.46 1.17 2j1dG1 LYS 733 HG3 -0.22 0.19 0.02 -0.04 1.46 1.40 2j1dG1 LYS 733 HD2 -0.23 -0.00 0.00 -0.04 1.69 1.42 2j1dG1 LYS 733 HD3 -0.23 -0.05 -0.01 -0.04 1.68 1.36 2j1dG1 LYS 733 HE2 -0.07 -0.03 -0.04 -0.04 2.99 2.80 2j1dG1 LYS 733 HE3 -0.10 -0.02 -0.04 -0.04 2.99 2.79 2j1dG1 PHE 734 H -0.10 0.34 -0.18 -0.55 8.34 7.84 2j1dG1 PHE 734 HA 0.08 0.11 0.70 -0.75 4.62 4.76 2j1dG1 PHE 734 HB2 0.19 0.04 0.14 -0.04 3.15 3.48 2j1dG1 PHE 734 HB3 0.18 -0.09 0.10 -0.04 3.06 3.21 2j1dG1 PHE 734 HD2 0.05 0.02 -0.08 -0.04 7.28 7.23 2j1dG1 PHE 734 HE2 0.01 -0.05 -0.05 -0.04 7.38 7.25 2j1dG1 PHE 734 HZ 0.00 -0.02 -0.05 -0.04 7.32 7.21 2j1dG1 VAL 735 H 0.06 0.26 -0.61 -0.55 8.24 7.40 2j1dG1 VAL 735 HA 0.23 0.16 0.68 -0.75 4.13 4.44 2j1dG1 VAL 735 HB 0.04 0.04 -0.00 -0.04 2.12 2.16 2j1dG1 VAL 735 HG13 0.10 -0.02 -0.15 -0.04 0.97 0.85 2j1dG1 VAL 735 HG23 0.09 0.01 -0.04 -0.04 0.95 0.97 2j1dG1 PRO 736 HA 0.02 -0.05 0.27 -0.51 4.44 4.17 2j1dG1 PRO 736 HB2 -0.09 -0.00 -0.02 -0.04 2.28 2.13 2j1dG1 PRO 736 HB3 -0.07 -0.03 0.03 -0.04 2.02 1.91 2j1dG1 PRO 736 HG2 -0.28 0.05 -0.00 -0.04 2.03 1.75 2j1dG1 PRO 736 HG3 -0.25 0.03 0.13 -0.04 2.03 1.90 2j1dG1 PRO 736 HD2 0.01 0.04 0.10 -0.04 3.68 3.79 2j1dG1 PRO 736 HD3 -0.03 0.20 0.23 -0.04 3.65 4.00 2j1dG1 GLU 737 H 0.01 0.03 0.21 -0.55 8.60 8.30 2j1dG1 GLU 737 HA -0.01 0.25 0.70 -0.75 4.29 4.47 2j1dG1 GLU 737 HB2 0.01 -0.19 0.12 -0.04 2.09 1.99 2j1dG1 GLU 737 HB3 -0.00 -0.02 0.17 -0.04 1.99 2.10 2j1dG1 GLU 737 HG2 0.01 0.20 -0.02 -0.04 2.34 2.49 2j1dG1 GLU 737 HG3 0.03 0.00 0.09 -0.04 2.34 2.42 2j1dG1 LYS 738 H -0.02 0.24 0.19 -0.55 8.42 8.27 2j1dG1 LYS 738 HA -0.02 0.13 0.40 -0.75 4.32 4.07 2j1dG1 LYS 738 HB2 -0.03 0.07 0.17 -0.04 1.87 2.04 2j1dG1 LYS 738 HB3 -0.02 -0.04 0.14 -0.04 1.79 1.83 2j1dG1 LYS 738 HG2 -0.02 0.03 -0.01 -0.04 1.46 1.42 2j1dG1 LYS 738 HG3 -0.01 -0.02 -0.19 -0.04 1.46 1.19 2j1dG1 LYS 738 HD2 -0.03 -0.01 0.08 -0.04 1.69 1.70 2j1dG1 LYS 738 HD3 -0.03 0.03 0.04 -0.04 1.68 1.69 2j1dG1 LYS 738 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 2j1dG1 LYS 738 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.91 2j1dG1 SER 739 H 0.00 0.08 -0.22 -0.55 8.46 7.77 2j1dG1 SER 739 HA 0.02 0.14 0.48 -0.75 4.49 4.37 2j1dG1 SER 739 HB2 0.06 0.07 0.04 -0.04 3.95 4.07 2j1dG1 SER 739 HB3 0.03 0.03 0.07 -0.04 3.93 4.01 2j1dG1 ASP 740 H 0.02 0.04 -0.18 -0.55 8.40 7.73 2j1dG1 ASP 740 HA 0.03 0.06 0.57 -0.75 4.63 4.53 2j1dG1 ASP 740 HB2 0.01 0.14 0.10 -0.04 2.71 2.92 2j1dG1 ASP 740 HB3 0.03 0.01 0.03 -0.04 2.70 2.73 2j1dG1 ILE 741 H -0.00 0.50 -0.19 -0.55 8.25 8.01 2j1dG1 ILE 741 HA 0.02 0.06 0.35 -0.75 4.18 3.85 2j1dG1 ILE 741 HB -0.08 0.03 0.02 -0.04 1.89 1.82 2j1dG1 ILE 741 HG12 -0.03 0.07 0.05 -0.04 1.49 1.55 2j1dG1 ILE 741 HG13 -0.02 -0.01 -0.43 -0.04 1.21 0.70 2j1dG1 ILE 741 HG23 -0.06 0.07 -0.12 -0.04 0.93 0.77 2j1dG1 ILE 741 HD13 -0.06 0.01 -0.04 -0.04 0.88 0.74 2j1dG1 ASP 742 H 0.01 0.50 -0.06 -0.55 8.40 8.29 2j1dG1 ASP 742 HA 0.01 0.04 0.37 -0.75 4.63 4.29 2j1dG1 ASP 742 HB2 0.02 0.01 0.17 -0.04 2.71 2.87 2j1dG1 ASP 742 HB3 0.02 -0.00 -0.03 -0.04 2.70 2.65 2j1dG1 LEU 743 H 0.04 0.33 -0.48 -0.55 8.37 7.71 2j1dG1 LEU 743 HA 0.04 0.05 0.41 -0.75 4.35 4.10 2j1dG1 LEU 743 HB2 0.04 0.05 0.09 -0.04 1.64 1.78 2j1dG1 LEU 743 HB3 0.05 0.12 0.15 -0.04 1.64 1.92 2j1dG1 LEU 743 HG 0.08 -0.04 -0.27 -0.04 1.64 1.36 2j1dG1 LEU 743 HD13 0.09 0.01 -0.03 -0.04 0.93 0.95 2j1dG1 LEU 743 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 2j1dG1 LEU 744 H 0.09 0.51 -0.01 -0.55 8.37 8.41 2j1dG1 LEU 744 HA 0.15 0.02 0.46 -0.75 4.35 4.22 2j1dG1 LEU 744 HB2 0.24 0.08 0.10 -0.04 1.64 2.02 2j1dG1 LEU 744 HB3 0.26 -0.02 -0.00 -0.04 1.64 1.84 2j1dG1 LEU 744 HG 0.08 -0.03 0.04 -0.04 1.64 1.68 2j1dG1 LEU 744 HD13 0.09 0.00 -0.12 -0.04 0.93 0.85 2j1dG1 LEU 744 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 2j1dG1 GLU 745 H 0.12 0.77 -0.14 -0.55 8.60 8.80 2j1dG1 GLU 745 HA 0.16 -0.02 0.45 -0.75 4.29 4.12 2j1dG1 GLU 745 HB2 0.04 0.21 0.12 -0.04 2.09 2.42 2j1dG1 GLU 745 HB3 0.00 0.06 -0.14 -0.04 1.99 1.87 2j1dG1 GLU 745 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 2j1dG1 GLU 745 HG3 0.03 -0.05 0.04 -0.04 2.34 2.31 2j1dG1 GLU 746 H -0.03 0.37 -0.45 -0.55 8.60 7.94 2j1dG1 GLU 746 HA -0.15 0.02 0.50 -0.75 4.29 3.91 2j1dG1 GLU 746 HB2 -0.14 0.42 0.18 -0.04 2.09 2.51 2j1dG1 GLU 746 HB3 -0.63 -0.08 -0.02 -0.04 1.99 1.22 2j1dG1 GLU 746 HG2 -0.07 0.03 0.06 -0.04 2.34 2.31 2j1dG1 GLU 746 HG3 -0.08 -0.05 0.04 -0.04 2.34 2.22 2j1dG1 HIS 747 H -0.04 0.58 -0.62 -0.55 8.41 7.79 2j1dG1 HIS 747 HA -0.04 0.16 0.81 -0.75 4.63 4.80 2j1dG1 HIS 747 HB2 -0.10 0.08 0.04 -0.04 3.26 3.23 2j1dG1 HIS 747 HB3 -0.08 -0.09 0.10 -0.04 3.20 3.08 2j1dG1 HIS 747 HD2 -0.03 0.15 -0.09 -0.04 6.97 6.95 2j1dG1 HIS 747 HE1 0.03 -0.07 -0.07 -0.04 7.75 7.59 2j1dG1 LYS 748 H -0.14 0.42 -0.14 -0.55 8.42 8.01 2j1dG1 LYS 748 HA -0.42 0.06 0.26 -0.75 4.32 3.47 2j1dG1 LYS 748 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.88 2j1dG1 LYS 748 HB3 0.00 0.05 0.16 -0.04 1.79 1.97 2j1dG1 LYS 748 HG2 -0.32 0.10 0.05 -0.04 1.46 1.24 2j1dG1 LYS 748 HG3 -0.66 -0.04 -0.18 -0.04 1.46 0.54 2j1dG1 LYS 748 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.58 2j1dG1 LYS 748 HD3 -0.06 0.07 0.06 -0.04 1.68 1.70 2j1dG1 LYS 748 HE2 -0.28 -0.03 -0.03 -0.04 2.99 2.60 2j1dG1 LYS 748 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 2j1dG1 HIS 749 H -0.07 0.12 -0.49 -0.55 8.41 7.43 2j1dG1 HIS 749 HA -0.02 0.15 0.71 -0.75 4.63 4.71 2j1dG1 HIS 749 HB2 0.00 0.03 -0.02 -0.04 3.26 3.24 2j1dG1 HIS 749 HB3 0.00 0.01 0.13 -0.04 3.20 3.31 2j1dG1 HIS 749 HD2 -0.00 0.03 -0.02 -0.04 6.97 6.93 2j1dG1 HIS 749 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 2j1dG1 GLU 750 H -0.02 0.59 -0.27 -0.55 8.60 8.35 2j1dG1 GLU 750 HA 0.05 0.20 0.85 -0.75 4.29 4.63 2j1dG1 GLU 750 HB2 0.04 0.12 0.08 -0.04 2.09 2.29 2j1dG1 GLU 750 HB3 0.07 -0.07 0.17 -0.04 1.99 2.12 2j1dG1 GLU 750 HG2 0.16 0.05 -0.07 -0.04 2.34 2.44 2j1dG1 GLU 750 HG3 0.14 -0.09 -0.49 -0.04 2.34 1.86 2j1dG1 LEU 751 H -0.09 0.25 -0.13 -0.55 8.37 7.86 2j1dG1 LEU 751 HA -0.18 0.06 0.35 -0.75 4.35 3.82 2j1dG1 LEU 751 HB2 -0.06 -0.01 0.04 -0.04 1.64 1.57 2j1dG1 LEU 751 HB3 -0.10 -0.01 0.04 -0.04 1.64 1.52 2j1dG1 LEU 751 HG -0.19 0.18 0.09 -0.04 1.64 1.67 2j1dG1 LEU 751 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 2j1dG1 LEU 751 HD23 -0.96 -0.01 -0.01 -0.04 0.89 -0.14 2j1dG1 ASP 752 H -0.02 0.10 -0.28 -0.55 8.40 7.66 2j1dG1 ASP 752 HA -0.01 0.10 0.44 -0.75 4.63 4.41 2j1dG1 ASP 752 HB2 0.01 0.04 0.07 -0.04 2.71 2.78 2j1dG1 ASP 752 HB3 0.00 -0.02 0.05 -0.04 2.70 2.69 2j1dG1 ARG 753 H -0.01 0.32 -0.37 -0.55 8.46 7.85 2j1dG1 ARG 753 HA 0.02 0.20 0.81 -0.75 4.34 4.62 2j1dG1 ARG 753 HB2 0.01 0.08 0.09 -0.04 1.90 2.05 2j1dG1 ARG 753 HB3 0.11 0.00 0.14 -0.04 1.80 2.01 2j1dG1 ARG 753 HG2 0.08 -0.12 -0.05 -0.04 1.67 1.53 2j1dG1 ARG 753 HG3 0.22 -0.01 0.02 -0.04 1.67 1.86 2j1dG1 ARG 753 HD2 0.08 0.06 -0.00 -0.04 3.22 3.31 2j1dG1 ARG 753 HD3 0.06 -0.06 -0.08 -0.04 3.22 3.11 2j1dG1 MET 754 H -0.06 0.31 -0.18 -0.55 8.47 7.99 2j1dG1 MET 754 HA -0.14 0.05 0.42 -0.75 4.52 4.10 2j1dG1 MET 754 HB2 -0.07 0.22 0.21 -0.04 2.15 2.46 2j1dG1 MET 754 HB3 -0.06 -0.12 0.01 -0.04 2.03 1.82 2j1dG1 MET 754 HG2 -0.16 -0.05 -0.04 -0.04 2.63 2.34 2j1dG1 MET 754 HG3 -0.14 0.16 -0.03 -0.04 2.56 2.52 2j1dG1 MET 754 HE3 -0.17 -0.04 0.05 -0.04 2.10 1.90 2j1dG1 ALA 755 H -0.09 0.75 0.39 -0.55 8.40 8.91 2j1dG1 ALA 755 HA -0.03 0.14 0.63 -0.75 4.34 4.32 2j1dG1 ALA 755 HB3 -0.04 -0.03 0.15 -0.04 1.41 1.44 2j1dG1 LYS 756 H -0.02 0.19 0.17 -0.55 8.42 8.21 2j1dG1 LYS 756 HA 0.01 0.14 0.25 -0.75 4.32 3.97 2j1dG1 LYS 756 HB2 -0.02 0.08 0.17 -0.04 1.87 2.06 2j1dG1 LYS 756 HB3 -0.03 -0.06 0.14 -0.04 1.79 1.80 2j1dG1 LYS 756 HG2 -0.04 -0.02 -0.13 -0.04 1.46 1.23 2j1dG1 LYS 756 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 2j1dG1 LYS 756 HD2 -0.03 0.04 0.02 -0.04 1.69 1.68 2j1dG1 LYS 756 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 2j1dG1 LYS 756 HE2 -0.08 -0.03 -0.06 -0.04 2.99 2.79 2j1dG1 LYS 756 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 2j1dG1 ALA 757 H -0.01 0.12 -0.07 -0.55 8.40 7.89 2j1dG1 ALA 757 HA 0.08 0.11 0.41 -0.75 4.34 4.18 2j1dG1 ALA 757 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 2j1dG1 ASP 758 H 0.02 0.12 -0.25 -0.55 8.40 7.74 2j1dG1 ASP 758 HA 0.04 0.02 0.49 -0.75 4.63 4.42 2j1dG1 ASP 758 HB2 -0.03 0.20 0.13 -0.04 2.71 2.96 2j1dG1 ASP 758 HB3 -0.03 0.05 -0.01 -0.04 2.70 2.66 2j1dG1 ARG 759 H 0.03 0.63 -0.14 -0.55 8.46 8.42 2j1dG1 ARG 759 HA 0.05 0.03 0.50 -0.75 4.34 4.17 2j1dG1 ARG 759 HB2 -0.00 0.12 0.07 -0.04 1.90 2.05 2j1dG1 ARG 759 HB3 0.04 0.10 0.06 -0.04 1.80 1.96 2j1dG1 ARG 759 HG2 0.04 0.01 -0.04 -0.04 1.67 1.64 2j1dG1 ARG 759 HG3 0.08 -0.08 -0.24 -0.04 1.67 1.38 2j1dG1 ARG 759 HD2 0.07 -0.08 0.01 -0.04 3.22 3.18 2j1dG1 ARG 759 HD3 -0.02 0.05 0.07 -0.04 3.22 3.28 2j1dG1 PHE 760 H 0.19 0.60 -0.09 -0.55 8.34 8.49 2j1dG1 PHE 760 HA 0.00 -0.02 0.48 -0.75 4.62 4.32 2j1dG1 PHE 760 HB2 -0.01 -0.01 0.10 -0.04 3.15 3.19 2j1dG1 PHE 760 HB3 -0.02 0.03 0.21 -0.04 3.06 3.24 2j1dG1 PHE 760 HD2 -0.01 -0.03 -0.00 -0.04 7.28 7.20 2j1dG1 PHE 760 HE2 0.06 0.05 -0.02 -0.04 7.38 7.43 2j1dG1 PHE 760 HZ 0.12 0.06 -0.02 -0.04 7.32 7.44 2j1dG1 LEU 761 H 0.10 0.61 -0.08 -0.55 8.37 8.46 2j1dG1 LEU 761 HA -0.46 0.06 0.34 -0.75 4.35 3.54 2j1dG1 LEU 761 HB2 0.03 0.06 0.15 -0.04 1.64 1.84 2j1dG1 LEU 761 HB3 -0.03 -0.09 -0.01 -0.04 1.64 1.46 2j1dG1 LEU 761 HG 0.21 0.11 0.08 -0.04 1.64 2.00 2j1dG1 LEU 761 HD13 0.08 -0.05 -0.07 -0.04 0.93 0.86 2j1dG1 LEU 761 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.80 2j1dG1 PHE 762 H 0.10 0.47 -0.29 -0.55 8.34 8.06 2j1dG1 PHE 762 HA -0.10 0.01 0.48 -0.75 4.62 4.26 2j1dG1 PHE 762 HB2 -0.04 -0.02 0.07 -0.04 3.15 3.11 2j1dG1 PHE 762 HB3 -0.05 0.07 0.15 -0.04 3.06 3.19 2j1dG1 PHE 762 HD2 -0.04 -0.03 -0.22 -0.04 7.28 6.96 2j1dG1 PHE 762 HE2 -0.03 -0.00 -0.11 -0.04 7.38 7.20 2j1dG1 PHE 762 HZ -0.03 0.02 -0.02 -0.04 7.32 7.25 2j1dG1 GLU 763 H 0.06 0.72 0.03 -0.55 8.60 8.87 2j1dG1 GLU 763 HA -0.04 0.02 0.44 -0.75 4.29 3.95 2j1dG1 GLU 763 HB2 -0.04 0.08 0.19 -0.04 2.09 2.28 2j1dG1 GLU 763 HB3 -0.03 -0.05 -0.01 -0.04 1.99 1.86 2j1dG1 GLU 763 HG2 0.12 0.16 0.06 -0.04 2.34 2.64 2j1dG1 GLU 763 HG3 0.07 -0.12 -0.01 -0.04 2.34 2.23 2j1dG1 MET 764 H -0.43 0.65 -0.10 -0.55 8.47 8.04 2j1dG1 MET 764 HA -0.54 -0.01 0.39 -0.75 4.52 3.60 2j1dG1 MET 764 HB2 -0.78 0.10 0.10 -0.04 2.15 1.53 2j1dG1 MET 764 HB3 -1.58 -0.06 0.04 -0.04 2.03 0.39 2j1dG1 MET 764 HG2 -1.20 0.20 0.04 -0.04 2.63 1.64 2j1dG1 MET 764 HG3 -1.01 0.01 -0.01 -0.04 2.56 1.51 2j1dG1 MET 764 HE3 -0.07 0.00 -0.04 -0.04 2.10 1.95 2j1dG1 SER 765 H -0.39 0.34 -0.41 -0.55 8.46 7.45 2j1dG1 SER 765 HA -0.25 -0.01 0.51 -0.75 4.49 3.98 2j1dG1 SER 765 HB2 -0.21 -0.11 0.07 -0.04 3.95 3.66 2j1dG1 SER 765 HB3 -0.24 0.02 0.12 -0.04 3.93 3.80 2j1dG1 ARG 766 H -0.37 0.35 -0.29 -0.55 8.46 7.61 2j1dG1 ARG 766 HA -0.19 0.07 0.74 -0.75 4.34 4.20 2j1dG1 ARG 766 HB2 -0.18 0.20 0.15 -0.04 1.90 2.03 2j1dG1 ARG 766 HB3 -0.11 -0.09 0.09 -0.04 1.80 1.65 2j1dG1 ARG 766 HG2 -0.74 0.20 0.04 -0.04 1.67 1.13 2j1dG1 ARG 766 HG3 -0.20 -0.08 0.02 -0.04 1.67 1.37 2j1dG1 ARG 766 HD2 -0.14 -0.04 0.02 -0.04 3.22 3.02 2j1dG1 ARG 766 HD3 -0.24 0.06 0.02 -0.04 3.22 3.01 2j1dG1 ILE 767 H -0.15 0.33 -0.33 -0.55 8.25 7.56 2j1dG1 ILE 767 HA -0.00 0.01 0.42 -0.75 4.18 3.85 2j1dG1 ILE 767 HB 0.05 0.09 0.12 -0.04 1.89 2.11 2j1dG1 ILE 767 HG12 0.01 -0.02 -0.00 -0.04 1.49 1.43 2j1dG1 ILE 767 HG13 -0.09 0.11 0.01 -0.04 1.21 1.19 2j1dG1 ILE 767 HG23 0.13 0.02 -0.14 -0.04 0.93 0.90 2j1dG1 ILE 767 HD13 0.02 -0.02 -0.00 -0.04 0.88 0.83 2j1dG1 ASN 768 H 0.02 0.12 0.14 -0.55 8.53 8.27 2j1dG1 ASN 768 HA 0.06 0.02 0.42 -0.75 4.76 4.51 2j1dG1 ASN 768 HB2 0.04 0.05 0.12 -0.04 2.88 3.06 2j1dG1 ASN 768 HB3 0.03 -0.01 0.14 -0.04 2.79 2.90 2j1dG1 ASN 768 HD21 0.19 0.00 -0.04 -0.04 7.03 7.14 2j1dG1 ASN 768 HD22 0.15 -0.01 0.05 -0.04 7.74 7.89 2j1dG1 HIS 769 H 0.13 0.14 0.19 -0.55 8.41 8.33 2j1dG1 HIS 769 HA -0.12 -0.04 0.38 -0.75 4.63 4.09 2j1dG1 HIS 769 HB2 -0.15 0.11 -0.43 -0.04 3.26 2.75 2j1dG1 HIS 769 HB3 -0.24 -0.11 0.13 -0.04 3.20 2.94 2j1dG1 HIS 769 HD2 -0.22 0.00 0.07 -0.04 6.97 6.77 2j1dG1 HIS 769 HE1 -0.75 0.02 -0.01 -0.04 7.75 6.97 2j1dG1 TYR 770 H 0.09 0.25 -0.05 -0.55 8.29 8.03 2j1dG1 TYR 770 HA -0.03 0.11 0.29 -0.75 4.56 4.18 2j1dG1 TYR 770 HB2 -0.07 0.26 0.12 -0.04 3.06 3.33 2j1dG1 TYR 770 HB3 -0.08 -0.10 0.16 -0.04 2.98 2.92 2j1dG1 TYR 770 HD2 -0.05 -0.03 -0.02 -0.04 7.15 7.01 2j1dG1 TYR 770 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 2j1dG1 GLN 771 H -0.01 0.13 -0.01 -0.55 8.47 8.04 2j1dG1 GLN 771 HA -0.26 0.12 0.31 -0.75 4.36 3.78 2j1dG1 GLN 771 HB2 -0.03 0.08 0.10 -0.04 2.15 2.25 2j1dG1 GLN 771 HB3 -0.11 -0.05 0.09 -0.04 2.02 1.91 2j1dG1 GLN 771 HG2 -0.09 -0.02 -0.23 -0.04 2.40 2.02 2j1dG1 GLN 771 HG3 -0.08 0.02 0.03 -0.04 2.39 2.31 2j1dG1 GLN 771 HE21 -0.04 0.01 -0.00 -0.04 6.97 6.89 2j1dG1 GLN 771 HE22 -0.05 0.03 0.01 -0.04 7.69 7.64 2j1dG1 GLN 772 H -0.14 0.09 -0.29 -0.55 8.47 7.59 2j1dG1 GLN 772 HA -0.06 0.08 0.50 -0.75 4.36 4.13 2j1dG1 GLN 772 HB2 -0.04 0.05 0.08 -0.04 2.15 2.20 2j1dG1 GLN 772 HB3 -0.10 0.01 0.04 -0.04 2.02 1.93 2j1dG1 GLN 772 HG2 -0.08 0.13 -0.00 -0.04 2.40 2.40 2j1dG1 GLN 772 HG3 -0.08 0.04 0.01 -0.04 2.39 2.32 2j1dG1 GLN 772 HE21 -0.30 0.01 0.01 -0.04 6.97 6.64 2j1dG1 GLN 772 HE22 -0.23 0.05 -0.00 -0.04 7.69 7.47 2j1dG1 ARG 773 H -0.10 0.52 -0.16 -0.55 8.46 8.18 2j1dG1 ARG 773 HA 0.09 0.05 0.73 -0.75 4.34 4.46 2j1dG1 ARG 773 HB2 -0.06 0.15 0.18 -0.04 1.90 2.12 2j1dG1 ARG 773 HB3 0.06 -0.04 -0.02 -0.04 1.80 1.76 2j1dG1 ARG 773 HG2 -0.38 -0.11 0.04 -0.04 1.67 1.18 2j1dG1 ARG 773 HG3 -0.20 0.08 0.07 -0.04 1.67 1.58 2j1dG1 ARG 773 HD2 0.02 0.04 -0.10 -0.04 3.22 3.14 2j1dG1 ARG 773 HD3 0.03 -0.08 -0.09 -0.04 3.22 3.04 2j1dG1 LEU 774 H -0.19 0.58 -0.08 -0.55 8.37 8.12 2j1dG1 LEU 774 HA -0.06 0.02 0.46 -0.75 4.35 4.01 2j1dG1 LEU 774 HB2 -0.57 0.16 0.10 -0.04 1.64 1.28 2j1dG1 LEU 774 HB3 -0.26 0.07 0.09 -0.04 1.64 1.50 2j1dG1 LEU 774 HG -0.10 -0.04 -0.07 -0.04 1.64 1.40 2j1dG1 LEU 774 HD13 -0.09 -0.01 -0.03 -0.04 0.93 0.75 2j1dG1 LEU 774 HD23 -0.23 -0.02 -0.24 -0.04 0.89 0.37 2j1dG1 GLN 775 H -0.05 0.60 -0.01 -0.55 8.47 8.46 2j1dG1 GLN 775 HA 0.08 0.03 0.45 -0.75 4.36 4.17 2j1dG1 GLN 775 HB2 -0.02 0.12 0.12 -0.04 2.15 2.33 2j1dG1 GLN 775 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2j1dG1 GLN 775 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.33 2j1dG1 GLN 775 HG3 0.08 -0.04 -0.09 -0.04 2.39 2.31 2j1dG1 GLN 775 HE21 0.13 0.01 -0.01 -0.04 6.97 7.06 2j1dG1 GLN 775 HE22 0.21 -0.04 0.01 -0.04 7.69 7.83 2j1dG1 SER 776 H 0.07 0.37 -0.33 -0.55 8.46 8.02 2j1dG1 SER 776 HA 0.08 -0.00 0.45 -0.75 4.49 4.26 2j1dG1 SER 776 HB2 0.30 0.13 0.18 -0.04 3.95 4.52 2j1dG1 SER 776 HB3 0.11 -0.07 0.04 -0.04 3.93 3.97 2j1dG1 LEU 777 H 0.08 0.56 -0.20 -0.55 8.37 8.27 2j1dG1 LEU 777 HA -0.06 0.02 0.44 -0.75 4.35 4.00 2j1dG1 LEU 777 HB2 0.05 0.08 0.14 -0.04 1.64 1.87 2j1dG1 LEU 777 HB3 0.05 0.07 0.13 -0.04 1.64 1.85 2j1dG1 LEU 777 HG 0.03 -0.03 -0.19 -0.04 1.64 1.42 2j1dG1 LEU 777 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.82 2j1dG1 LEU 777 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 2j1dG1 TYR 778 H 0.17 0.51 -0.21 -0.55 8.29 8.21 2j1dG1 TYR 778 HA -0.01 -0.01 0.38 -0.75 4.56 4.17 2j1dG1 TYR 778 HB2 0.00 0.07 0.05 -0.04 3.06 3.15 2j1dG1 TYR 778 HB3 0.04 0.11 0.13 -0.04 2.98 3.21 2j1dG1 TYR 778 HD2 0.02 0.01 -0.03 -0.04 7.15 7.11 2j1dG1 TYR 778 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.78 2j1dG1 PHE 779 H 0.23 0.67 -0.07 -0.55 8.34 8.62 2j1dG1 PHE 779 HA -0.11 -0.02 0.36 -0.75 4.62 4.09 2j1dG1 PHE 779 HB2 0.03 0.05 0.10 -0.04 3.15 3.29 2j1dG1 PHE 779 HB3 -0.03 0.09 0.12 -0.04 3.06 3.20 2j1dG1 PHE 779 HD2 0.08 0.02 -0.16 -0.04 7.28 7.18 2j1dG1 PHE 779 HE2 0.14 0.05 -0.01 -0.04 7.38 7.52 2j1dG1 PHE 779 HZ 0.10 0.09 0.03 -0.04 7.32 7.51 2j1dG1 LYS 780 H -0.08 0.61 -0.23 -0.55 8.42 8.17 2j1dG1 LYS 780 HA -0.71 -0.05 0.44 -0.75 4.32 3.25 2j1dG1 LYS 780 HB2 -0.88 -0.02 0.13 -0.04 1.87 1.06 2j1dG1 LYS 780 HB3 -0.31 0.20 0.21 -0.04 1.79 1.86 2j1dG1 LYS 780 HG2 -0.26 0.02 -0.20 -0.04 1.46 0.98 2j1dG1 LYS 780 HG3 -0.72 -0.10 0.03 -0.04 1.46 0.63 2j1dG1 LYS 780 HD2 -0.55 -0.06 -0.02 -0.04 1.69 1.02 2j1dG1 LYS 780 HD3 -0.27 0.05 0.00 -0.04 1.68 1.43 2j1dG1 LYS 780 HE2 -0.08 -0.06 -0.01 -0.04 2.99 2.80 2j1dG1 LYS 780 HE3 -0.12 0.01 -0.03 -0.04 2.99 2.81 2j1dG1 LYS 781 H -0.15 0.55 -0.11 -0.55 8.42 8.16 2j1dG1 LYS 781 HA -0.07 0.03 0.45 -0.75 4.32 3.98 2j1dG1 LYS 781 HB2 -0.09 0.09 0.15 -0.04 1.87 1.98 2j1dG1 LYS 781 HB3 -0.05 -0.13 0.09 -0.04 1.79 1.66 2j1dG1 LYS 781 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.38 2j1dG1 LYS 781 HG3 -0.05 0.23 0.07 -0.04 1.46 1.67 2j1dG1 LYS 781 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.60 2j1dG1 LYS 781 HD3 0.01 -0.12 0.01 -0.04 1.68 1.54 2j1dG1 LYS 781 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 2j1dG1 LYS 781 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 2j1dG1 LYS 782 H -0.29 0.50 -0.28 -0.55 8.42 7.80 2j1dG1 LYS 782 HA -0.17 0.07 0.76 -0.75 4.32 4.22 2j1dG1 LYS 782 HB2 -0.51 0.14 0.07 -0.04 1.87 1.53 2j1dG1 LYS 782 HB3 -0.31 -0.10 0.12 -0.04 1.79 1.47 2j1dG1 LYS 782 HG2 -0.30 -0.05 -0.10 -0.04 1.46 0.97 2j1dG1 LYS 782 HG3 -1.04 0.14 -0.01 -0.04 1.46 0.51 2j1dG1 LYS 782 HD2 -0.21 -0.02 -0.04 -0.04 1.69 1.37 2j1dG1 LYS 782 HD3 -0.37 0.01 -0.03 -0.04 1.68 1.25 2j1dG1 LYS 782 HE2 -0.14 -0.04 0.02 -0.04 2.99 2.80 2j1dG1 LYS 782 HE3 -0.09 -0.02 -0.01 -0.04 2.99 2.83 2j1dG1 PHE 783 H -0.01 0.44 -0.27 -0.55 8.34 7.94 2j1dG1 PHE 783 HA -0.33 0.03 0.33 -0.75 4.62 3.90 2j1dG1 PHE 783 HB2 -0.16 0.17 0.12 -0.04 3.15 3.24 2j1dG1 PHE 783 HB3 0.12 0.08 0.17 -0.04 3.06 3.39 2j1dG1 PHE 783 HD2 -0.10 0.03 -0.10 -0.04 7.28 7.07 2j1dG1 PHE 783 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 2j1dG1 PHE 783 HZ 0.03 0.01 0.07 -0.04 7.32 7.39 2j1dG1 ALA 784 H 0.12 0.26 -0.04 -0.55 8.40 8.19 2j1dG1 ALA 784 HA 0.01 0.06 0.41 -0.75 4.34 4.06 2j1dG1 ALA 784 HB3 0.06 0.04 0.09 -0.04 1.41 1.56 2j1dG1 GLU 785 H -0.07 0.18 -0.23 -0.55 8.60 7.94 2j1dG1 GLU 785 HA -0.06 0.07 0.44 -0.75 4.29 3.99 2j1dG1 GLU 785 HB2 -0.05 0.01 0.06 -0.04 2.09 2.07 2j1dG1 GLU 785 HB3 -0.05 0.01 0.08 -0.04 1.99 2.00 2j1dG1 GLU 785 HG2 -0.11 0.13 0.06 -0.04 2.34 2.39 2j1dG1 GLU 785 HG3 -0.08 -0.01 -0.17 -0.04 2.34 2.05 2j1dG1 ARG 786 H -0.18 0.46 -0.16 -0.55 8.46 8.02 2j1dG1 ARG 786 HA -0.12 0.03 0.57 -0.75 4.34 4.06 2j1dG1 ARG 786 HB2 -0.30 0.14 0.19 -0.04 1.90 1.89 2j1dG1 ARG 786 HB3 -0.20 -0.06 0.01 -0.04 1.80 1.52 2j1dG1 ARG 786 HG2 -0.11 -0.07 0.05 -0.04 1.67 1.50 2j1dG1 ARG 786 HG3 -0.16 0.03 0.08 -0.04 1.67 1.59 2j1dG1 ARG 786 HD2 -0.30 0.07 -0.13 -0.04 3.22 2.82 2j1dG1 ARG 786 HD3 -0.17 -0.05 -0.05 -0.04 3.22 2.91 2j1dG1 VAL 787 H -0.36 0.65 -0.04 -0.55 8.24 7.94 2j1dG1 VAL 787 HA -0.19 0.02 0.67 -0.75 4.13 3.87 2j1dG1 VAL 787 HB -0.30 0.12 0.16 -0.04 2.12 2.07 2j1dG1 VAL 787 HG13 -0.12 -0.02 -0.07 -0.04 0.97 0.72 2j1dG1 VAL 787 HG23 -0.81 0.03 0.03 -0.04 0.95 0.16 2j1dG1 ALA 788 H -0.12 0.54 -0.08 -0.55 8.40 8.20 2j1dG1 ALA 788 HA -0.06 -0.00 0.47 -0.75 4.34 4.00 2j1dG1 ALA 788 HB3 -0.05 0.02 0.12 -0.04 1.41 1.46 2j1dG1 GLU 789 H -0.08 0.26 -0.48 -0.55 8.60 7.75 2j1dG1 GLU 789 HA -0.04 0.06 0.58 -0.75 4.29 4.14 2j1dG1 GLU 789 HB2 -0.05 0.06 0.12 -0.04 2.09 2.18 2j1dG1 GLU 789 HB3 -0.06 0.13 0.19 -0.04 1.99 2.21 2j1dG1 GLU 789 HG2 -0.03 -0.04 -0.21 -0.04 2.34 2.02 2j1dG1 GLU 789 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.27 2j1dG1 VAL 790 H -0.07 0.32 -0.14 -0.55 8.24 7.81 2j1dG1 VAL 790 HA -0.03 0.04 0.40 -0.75 4.13 3.78 2j1dG1 VAL 790 HB -0.04 0.19 0.16 -0.04 2.12 2.39 2j1dG1 VAL 790 HG13 -0.03 0.01 0.01 -0.04 0.97 0.91 2j1dG1 VAL 790 HG23 -0.00 -0.04 0.02 -0.04 0.95 0.89 2j1dG1 LYS 791 H -0.06 0.62 0.05 -0.55 8.42 8.47 2j1dG1 LYS 791 HA -0.05 -0.03 0.34 -0.75 4.32 3.83 2j1dG1 LYS 791 HB2 -0.06 0.22 0.15 -0.04 1.87 2.13 2j1dG1 LYS 791 HB3 -0.05 -0.03 -0.06 -0.04 1.79 1.61 2j1dG1 LYS 791 HG2 -0.06 -0.06 0.04 -0.04 1.46 1.34 2j1dG1 LYS 791 HG3 -0.07 -0.02 0.08 -0.04 1.46 1.41 2j1dG1 LYS 791 HD2 -0.07 0.02 -0.06 -0.04 1.69 1.54 2j1dG1 LYS 791 HD3 -0.05 -0.00 -0.03 -0.04 1.68 1.56 2j1dG1 LYS 791 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.84 2j1dG1 LYS 791 HE3 -0.09 -0.03 0.00 -0.04 2.99 2.83 2j1dG1 PRO 792 HA -0.04 0.02 0.49 -0.51 4.44 4.40 2j1dG1 PRO 792 HB2 -0.03 0.07 -0.06 -0.04 2.28 2.22 2j1dG1 PRO 792 HB3 -0.03 -0.00 0.08 -0.04 2.02 2.02 2j1dG1 PRO 792 HG2 -0.03 0.19 0.07 -0.04 2.03 2.22 2j1dG1 PRO 792 HG3 -0.03 -0.02 0.07 -0.04 2.03 2.01 2j1dG1 PRO 792 HD2 -0.04 0.16 -0.55 -0.04 3.68 3.20 2j1dG1 PRO 792 HD3 -0.04 0.08 0.04 -0.04 3.65 3.69 2j1dG1 LYS 793 H -0.04 0.38 -0.43 -0.55 8.42 7.78 2j1dG1 LYS 793 HA -0.04 0.07 0.55 -0.75 4.32 4.14 2j1dG1 LYS 793 HB2 -0.03 0.22 0.15 -0.04 1.87 2.16 2j1dG1 LYS 793 HB3 -0.03 -0.11 0.04 -0.04 1.79 1.65 2j1dG1 LYS 793 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.36 2j1dG1 LYS 793 HG3 -0.03 0.16 0.07 -0.04 1.46 1.62 2j1dG1 LYS 793 HD2 -0.02 0.02 0.06 -0.04 1.69 1.70 2j1dG1 LYS 793 HD3 -0.02 -0.13 0.03 -0.04 1.68 1.52 2j1dG1 LYS 793 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.89 2j1dG1 LYS 793 HE3 -0.02 0.20 0.04 -0.04 2.99 3.17 2j1dG1 VAL 794 H -0.04 0.46 0.01 -0.55 8.24 8.12 2j1dG1 VAL 794 HA -0.04 0.02 0.55 -0.75 4.13 3.90 2j1dG1 VAL 794 HB -0.05 0.16 0.13 -0.04 2.12 2.32 2j1dG1 VAL 794 HG13 -0.05 -0.02 -0.24 -0.04 0.97 0.61 2j1dG1 VAL 794 HG23 -0.04 0.05 0.00 -0.04 0.95 0.92 2j1dG1 GLU 795 H -0.05 0.39 -0.26 -0.55 8.60 8.13 2j1dG1 GLU 795 HA -0.04 0.06 0.43 -0.75 4.29 3.98 2j1dG1 GLU 795 HB2 -0.04 0.15 0.13 -0.04 2.09 2.28 2j1dG1 GLU 795 HB3 -0.04 0.07 -0.01 -0.04 1.99 1.96 2j1dG1 GLU 795 HG2 -0.04 0.01 0.01 -0.04 2.34 2.28 2j1dG1 GLU 795 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.27 2j1dG1 ALA 796 H -0.06 0.41 -0.20 -0.55 8.40 8.01 2j1dG1 ALA 796 HA -0.10 0.01 0.45 -0.75 4.34 3.94 2j1dG1 ALA 796 HB3 -0.09 0.05 0.01 -0.04 1.41 1.34 2j1dG1 ILE 797 H -0.08 0.48 -0.15 -0.55 8.25 7.94 2j1dG1 ILE 797 HA -0.12 0.01 0.50 -0.75 4.18 3.81 2j1dG1 ILE 797 HB -0.04 0.10 0.12 -0.04 1.89 2.03 2j1dG1 ILE 797 HG12 -0.10 -0.07 0.07 -0.04 1.49 1.34 2j1dG1 ILE 797 HG13 -0.07 0.00 0.10 -0.04 1.21 1.21 2j1dG1 ILE 797 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.76 2j1dG1 ILE 797 HD13 -0.07 0.02 -0.00 -0.04 0.88 0.78 2j1dG1 ARG 798 H -0.04 0.42 -0.27 -0.55 8.46 8.02 2j1dG1 ARG 798 HA 0.02 0.03 0.43 -0.75 4.34 4.07 2j1dG1 ARG 798 HB2 -0.02 0.08 0.19 -0.04 1.90 2.11 2j1dG1 ARG 798 HB3 -0.03 0.08 0.21 -0.04 1.80 2.02 2j1dG1 ARG 798 HG2 -0.01 -0.04 -0.09 -0.04 1.67 1.49 2j1dG1 ARG 798 HG3 -0.02 -0.02 -0.01 -0.04 1.67 1.58 2j1dG1 ARG 798 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2j1dG1 ARG 798 HD3 -0.03 0.02 -0.00 -0.04 3.22 3.17 2j1dG1 SER 799 H -0.06 0.59 -0.12 -0.55 8.46 8.33 2j1dG1 SER 799 HA -0.02 0.05 0.46 -0.75 4.49 4.22 2j1dG1 SER 799 HB2 -0.04 0.03 0.11 -0.04 3.95 4.01 2j1dG1 SER 799 HB3 -0.08 0.06 0.21 -0.04 3.93 4.08 2j1dG1 GLY 800 H -0.19 0.70 0.04 -0.55 8.43 8.44 2j1dG1 GLY 800 HA2 -0.15 -0.07 0.36 -0.51 4.01 3.63 2j1dG1 GLY 800 HA3 -0.58 0.10 0.26 -0.51 4.01 3.27 2j1dG1 SER 801 H 0.08 0.51 -0.33 -0.55 8.46 8.17 2j1dG1 SER 801 HA 0.57 -0.02 0.37 -0.75 4.49 4.66 2j1dG1 SER 801 HB2 0.17 0.12 0.04 -0.04 3.95 4.24 2j1dG1 SER 801 HB3 0.23 0.01 -0.39 -0.04 3.93 3.73 2j1dG1 GLU 802 H 0.07 0.41 -0.21 -0.55 8.60 8.32 2j1dG1 GLU 802 HA 0.06 0.05 0.56 -0.75 4.29 4.20 2j1dG1 GLU 802 HB2 0.01 0.08 0.18 -0.04 2.09 2.31 2j1dG1 GLU 802 HB3 0.02 0.10 0.23 -0.04 1.99 2.30 2j1dG1 GLU 802 HG2 0.04 -0.03 -0.16 -0.04 2.34 2.14 2j1dG1 GLU 802 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.31 2j1dG1 GLU 803 H 0.05 0.64 -0.01 -0.55 8.60 8.73 2j1dG1 GLU 803 HA 0.04 0.01 0.45 -0.75 4.29 4.04 2j1dG1 GLU 803 HB2 -0.00 -0.01 0.23 -0.04 2.09 2.27 2j1dG1 GLU 803 HB3 -0.00 0.11 0.18 -0.04 1.99 2.24 2j1dG1 GLU 803 HG2 0.00 0.04 0.11 -0.04 2.34 2.45 2j1dG1 GLU 803 HG3 -0.00 0.14 0.10 -0.04 2.34 2.53 2j1dG1 VAL 804 H 0.10 0.60 -0.03 -0.55 8.24 8.36 2j1dG1 VAL 804 HA -0.06 -0.04 0.47 -0.75 4.13 3.74 2j1dG1 VAL 804 HB 0.19 0.31 0.19 -0.04 2.12 2.77 2j1dG1 VAL 804 HG13 0.53 0.02 -0.09 -0.04 0.97 1.38 2j1dG1 VAL 804 HG23 -1.04 -0.04 0.03 -0.04 0.95 -0.14 2j1dG1 PHE 805 H 0.29 0.27 -0.47 -0.55 8.34 7.88 2j1dG1 PHE 805 HA -0.08 0.05 0.43 -0.75 4.62 4.26 2j1dG1 PHE 805 HB2 0.00 0.14 0.17 -0.04 3.15 3.41 2j1dG1 PHE 805 HB3 -0.05 0.09 0.14 -0.04 3.06 3.20 2j1dG1 PHE 805 HD2 -0.16 -0.00 -0.16 -0.04 7.28 6.92 2j1dG1 PHE 805 HE2 -0.14 0.01 -0.01 -0.04 7.38 7.20 2j1dG1 PHE 805 HZ -0.12 -0.03 0.01 -0.04 7.32 7.13 2j1dG1 ARG 806 H 0.14 0.35 -0.13 -0.55 8.46 8.26 2j1dG1 ARG 806 HA 0.00 0.26 1.03 -0.75 4.34 4.87 2j1dG1 ARG 806 HB2 0.07 -0.08 0.13 -0.04 1.90 1.98 2j1dG1 ARG 806 HB3 0.18 -0.01 -0.06 -0.04 1.80 1.87 2j1dG1 ARG 806 HG2 0.09 0.33 0.07 -0.04 1.67 2.13 2j1dG1 ARG 806 HG3 0.05 -0.09 -0.10 -0.04 1.67 1.50 2j1dG1 ARG 806 HD2 0.04 -0.03 -0.07 -0.04 3.22 3.12 2j1dG1 ARG 806 HD3 0.04 -0.06 -0.02 -0.04 3.22 3.13 2j1dG1 SER 807 H 0.07 0.44 -0.05 -0.55 8.46 8.37 2j1dG1 SER 807 HA 0.03 -0.03 0.49 -0.75 4.49 4.24 2j1dG1 SER 807 HB2 0.03 0.24 0.08 -0.04 3.95 4.26 2j1dG1 SER 807 HB3 0.06 0.08 0.16 -0.04 3.93 4.19 2j1dG1 GLY 808 H 0.03 0.20 0.29 -0.55 8.43 8.40 2j1dG1 GLY 808 HA2 0.02 0.16 0.62 -0.51 4.01 4.30 2j1dG1 GLY 808 HA3 0.02 0.09 0.34 -0.51 4.01 3.95 2j1dG1 ALA 809 H 0.03 0.12 -0.06 -0.55 8.40 7.95 2j1dG1 ALA 809 HA 0.03 0.08 0.40 -0.75 4.34 4.10 2j1dG1 ALA 809 HB3 0.04 0.09 0.05 -0.04 1.41 1.54 2j1dG1 LEU 810 H 0.05 0.13 -0.35 -0.55 8.37 7.66 2j1dG1 LEU 810 HA 0.10 0.06 0.49 -0.75 4.35 4.24 2j1dG1 LEU 810 HB2 0.09 -0.04 0.05 -0.04 1.64 1.69 2j1dG1 LEU 810 HB3 0.10 0.21 0.07 -0.04 1.64 1.98 2j1dG1 LEU 810 HG 0.21 0.04 -0.21 -0.04 1.64 1.64 2j1dG1 LEU 810 HD13 0.18 -0.03 0.03 -0.04 0.93 1.06 2j1dG1 LEU 810 HD23 0.05 0.05 0.03 -0.04 0.89 0.97 2j1dG1 LYS 811 H 0.05 0.35 -0.17 -0.55 8.42 8.09 2j1dG1 LYS 811 HA 0.02 0.07 0.45 -0.75 4.32 4.10 2j1dG1 LYS 811 HB2 0.01 0.11 0.09 -0.04 1.87 2.04 2j1dG1 LYS 811 HB3 0.01 0.04 0.16 -0.04 1.79 1.96 2j1dG1 LYS 811 HG2 -0.03 -0.02 -0.25 -0.04 1.46 1.12 2j1dG1 LYS 811 HG3 -0.05 -0.02 0.04 -0.04 1.46 1.38 2j1dG1 LYS 811 HD2 -0.04 0.07 0.01 -0.04 1.69 1.69 2j1dG1 LYS 811 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2j1dG1 LYS 811 HE2 -0.05 0.01 0.00 -0.04 2.99 2.91 2j1dG1 LYS 811 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2j1dG1 GLN 812 H -0.01 0.36 -0.35 -0.55 8.47 7.92 2j1dG1 GLN 812 HA -0.10 0.08 0.50 -0.75 4.36 4.09 2j1dG1 GLN 812 HB2 -0.01 0.07 0.08 -0.04 2.15 2.25 2j1dG1 GLN 812 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 2j1dG1 GLN 812 HG2 0.08 -0.04 -0.01 -0.04 2.40 2.39 2j1dG1 GLN 812 HG3 -0.30 -0.02 -0.10 -0.04 2.39 1.93 2j1dG1 GLN 812 HE21 0.06 0.02 0.01 -0.04 6.97 7.01 2j1dG1 GLN 812 HE22 0.08 -0.00 0.01 -0.04 7.69 7.73 2j1dG1 LEU 813 H -0.02 0.37 -0.23 -0.55 8.37 7.94 2j1dG1 LEU 813 HA -0.12 0.02 0.51 -0.75 4.35 4.01 2j1dG1 LEU 813 HB2 0.04 0.09 0.18 -0.04 1.64 1.91 2j1dG1 LEU 813 HB3 0.06 0.10 0.21 -0.04 1.64 1.98 2j1dG1 LEU 813 HG 0.03 -0.07 0.02 -0.04 1.64 1.59 2j1dG1 LEU 813 HD13 0.20 -0.01 -0.02 -0.04 0.93 1.06 2j1dG1 LEU 813 HD23 0.11 -0.00 -0.17 -0.04 0.89 0.79 2j1dG1 LEU 814 H -0.00 0.61 -0.11 -0.55 8.37 8.32 2j1dG1 LEU 814 HA 0.12 -0.03 0.40 -0.75 4.35 4.09 2j1dG1 LEU 814 HB2 -0.05 0.16 0.12 -0.04 1.64 1.83 2j1dG1 LEU 814 HB3 -0.18 -0.03 -0.01 -0.04 1.64 1.38 2j1dG1 LEU 814 HG 0.06 0.18 0.08 -0.04 1.64 1.92 2j1dG1 LEU 814 HD13 0.11 -0.00 -0.02 -0.04 0.93 0.97 2j1dG1 LEU 814 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.78 2j1dG1 GLU 815 H -0.08 0.37 -0.32 -0.55 8.60 8.03 2j1dG1 GLU 815 HA -0.06 0.05 0.53 -0.75 4.29 4.06 2j1dG1 GLU 815 HB2 -0.07 0.05 0.12 -0.04 2.09 2.15 2j1dG1 GLU 815 HB3 -0.13 0.12 0.15 -0.04 1.99 2.09 2j1dG1 GLU 815 HG2 -0.10 -0.01 -0.22 -0.04 2.34 1.98 2j1dG1 GLU 815 HG3 -0.05 -0.03 0.03 -0.04 2.34 2.26 2j1dG1 VAL 816 H -0.22 0.46 -0.13 -0.55 8.24 7.80 2j1dG1 VAL 816 HA -0.23 0.06 0.55 -0.75 4.13 3.76 2j1dG1 VAL 816 HB -0.34 0.07 0.18 -0.04 2.12 1.99 2j1dG1 VAL 816 HG13 -0.57 -0.02 -0.11 -0.04 0.97 0.23 2j1dG1 VAL 816 HG23 -0.67 0.05 0.03 -0.04 0.95 0.32 2j1dG1 VAL 817 H -0.14 0.67 -0.05 -0.55 8.24 8.17 2j1dG1 VAL 817 HA -0.29 0.01 0.41 -0.75 4.13 3.51 2j1dG1 VAL 817 HB 0.17 0.08 0.07 -0.04 2.12 2.40 2j1dG1 VAL 817 HG13 -0.20 -0.02 -0.11 -0.04 0.97 0.61 2j1dG1 VAL 817 HG23 -0.07 0.05 0.02 -0.04 0.95 0.91 2j1dG1 LEU 818 H 0.12 0.55 -0.27 -0.55 8.37 8.23 2j1dG1 LEU 818 HA 0.27 -0.03 0.38 -0.75 4.35 4.22 2j1dG1 LEU 818 HB2 0.11 0.12 0.08 -0.04 1.64 1.90 2j1dG1 LEU 818 HB3 0.04 0.09 0.10 -0.04 1.64 1.83 2j1dG1 LEU 818 HG 0.02 0.02 -0.26 -0.04 1.64 1.39 2j1dG1 LEU 818 HD13 0.13 -0.06 -0.26 -0.04 0.93 0.71 2j1dG1 LEU 818 HD23 -0.03 0.01 -0.21 -0.04 0.89 0.61 2j1dG1 ALA 819 H 0.02 0.50 -0.19 -0.55 8.40 8.19 2j1dG1 ALA 819 HA 0.07 0.01 0.39 -0.75 4.34 4.06 2j1dG1 ALA 819 HB3 0.04 0.07 0.12 -0.04 1.41 1.60 2j1dG1 PHE 820 H 0.16 0.48 -0.23 -0.55 8.34 8.20 2j1dG1 PHE 820 HA 0.08 -0.01 0.34 -0.75 4.62 4.27 2j1dG1 PHE 820 HB2 0.03 0.12 0.20 -0.04 3.15 3.45 2j1dG1 PHE 820 HB3 0.04 -0.05 -0.05 -0.04 3.06 2.96 2j1dG1 PHE 820 HD2 0.06 -0.03 -0.04 -0.04 7.28 7.24 2j1dG1 PHE 820 HE2 0.15 -0.01 -0.04 -0.04 7.38 7.44 2j1dG1 PHE 820 HZ 0.15 -0.02 -0.07 -0.04 7.32 7.35 2j1dG1 GLY 821 H 0.14 0.58 -0.11 -0.55 8.43 8.50 2j1dG1 GLY 821 HA2 0.05 -0.01 0.44 -0.51 4.01 3.98 2j1dG1 GLY 821 HA3 0.03 0.03 0.30 -0.51 4.01 3.87 2j1dG1 ASN 822 H 0.09 0.64 -0.08 -0.55 8.53 8.64 2j1dG1 ASN 822 HA 0.03 0.02 0.45 -0.75 4.76 4.50 2j1dG1 ASN 822 HB2 0.06 0.11 0.08 -0.04 2.88 3.09 2j1dG1 ASN 822 HB3 0.03 0.00 -0.03 -0.04 2.79 2.76 2j1dG1 ASN 822 HD21 -0.14 0.46 0.03 -0.04 7.03 7.33 2j1dG1 ASN 822 HD22 -0.05 -0.03 -0.11 -0.04 7.74 7.51 2j1dG1 TYR 823 H 0.21 0.41 -0.27 -0.55 8.29 8.09 2j1dG1 TYR 823 HA 0.01 0.07 0.64 -0.75 4.56 4.53 2j1dG1 TYR 823 HB2 0.05 0.05 0.07 -0.04 3.06 3.20 2j1dG1 TYR 823 HB3 0.02 0.06 0.07 -0.04 2.98 3.09 2j1dG1 TYR 823 HD2 -0.02 0.01 -0.04 -0.04 7.15 7.06 2j1dG1 TYR 823 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.74 2j1dG1 MET 824 H 0.10 0.47 -0.03 -0.55 8.47 8.47 2j1dG1 MET 824 HA -0.09 0.03 0.47 -0.75 4.52 4.17 2j1dG1 MET 824 HB2 0.02 0.06 0.13 -0.04 2.15 2.31 2j1dG1 MET 824 HB3 -0.03 -0.09 0.04 -0.04 2.03 1.91 2j1dG1 MET 824 HG2 -0.04 -0.07 0.01 -0.04 2.63 2.49 2j1dG1 MET 824 HG3 0.07 0.05 0.06 -0.04 2.56 2.70 2j1dG1 MET 824 HE3 -0.09 -0.02 -0.03 -0.04 2.10 1.92 2j1dG1 ASN 825 H 0.00 0.61 -0.21 -0.55 8.53 8.39 2j1dG1 ASN 825 HA -0.03 0.03 0.61 -0.75 4.76 4.61 2j1dG1 ASN 825 HB2 -0.00 0.16 -0.00 -0.04 2.88 2.99 2j1dG1 ASN 825 HB3 -0.01 -0.07 -0.20 -0.04 2.79 2.47 2j1dG1 ASN 825 HD21 -0.03 -0.12 -0.00 -0.04 7.03 6.84 2j1dG1 ASN 825 HD22 -0.01 0.11 0.01 -0.04 7.74 7.81 2j1dG1 LYS 826 H -0.06 0.21 -0.06 -0.55 8.42 7.96 2j1dG1 LYS 826 HA -0.07 0.06 0.03 -0.75 4.32 3.58 2j1dG1 LYS 826 HB2 -0.06 -0.01 0.13 -0.04 1.87 1.89 2j1dG1 LYS 826 HB3 -0.05 -0.06 -0.01 -0.04 1.79 1.63 2j1dG1 LYS 826 HG2 -0.09 -0.02 0.04 -0.04 1.46 1.35 2j1dG1 LYS 826 HG3 -0.13 0.11 0.02 -0.04 1.46 1.42 2j1dG1 LYS 826 HD2 -0.08 -0.01 0.03 -0.04 1.69 1.60 2j1dG1 LYS 826 HD3 -0.06 -0.05 0.01 -0.04 1.68 1.54 2j1dG1 LYS 826 HE2 -0.08 -0.01 0.01 -0.04 2.99 2.88 2j1dG1 LYS 826 HE3 -0.12 0.03 0.02 -0.04 2.99 2.88 2j1dG1 GLY 827 H -0.03 0.21 0.11 -0.55 8.43 8.17 2j1dG1 GLY 827 HA2 -0.01 -0.03 0.30 -0.51 4.01 3.75 2j1dG1 GLY 827 HA3 -0.02 -0.02 0.18 -0.51 4.01 3.64 2j1dG1 GLN 828 H -0.01 0.08 0.23 -0.55 8.47 8.23 2j1dG1 GLN 828 HA 0.00 0.04 0.78 -0.75 4.36 4.43 2j1dG1 GLN 828 HB2 0.00 -0.00 0.13 -0.04 2.15 2.24 2j1dG1 GLN 828 HB3 -0.00 0.04 -0.07 -0.04 2.02 1.94 2j1dG1 GLN 828 HG2 0.01 0.03 0.06 -0.04 2.40 2.46 2j1dG1 GLN 828 HG3 0.01 0.01 0.03 -0.04 2.39 2.40 2j1dG1 GLN 828 HE21 0.02 -0.01 0.04 -0.04 6.97 6.98 2j1dG1 GLN 828 HE22 0.02 0.06 0.06 -0.04 7.69 7.78 2j1dG1 ARG 829 H 0.00 0.06 0.04 -0.55 8.46 8.02 2j1dG1 ARG 829 HA 0.00 -0.05 0.30 -0.75 4.34 3.84 2j1dG1 ARG 829 HB2 -0.01 0.54 0.24 -0.04 1.90 2.62 2j1dG1 ARG 829 HB3 -0.01 -0.07 0.05 -0.04 1.80 1.73 2j1dG1 ARG 829 HG2 -0.01 -0.00 -0.07 -0.04 1.67 1.55 2j1dG1 ARG 829 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 2j1dG1 ARG 829 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.17 2j1dG1 ARG 829 HD3 -0.00 -0.01 0.08 -0.04 3.22 3.25 2j1dG1 GLY 830 H -0.00 0.01 -0.35 -0.55 8.43 7.54 2j1dG1 GLY 830 HA2 -0.00 -0.00 0.69 -0.51 4.01 4.19 2j1dG1 GLY 830 HA3 -0.01 0.36 0.03 -0.51 4.01 3.89 2j1dG1 ASN 831 H -0.01 0.00 -0.02 -0.55 8.53 7.96 2j1dG1 ASN 831 HA -0.09 0.22 0.12 -0.75 4.76 4.26 2j1dG1 ASN 831 HB2 -0.01 0.07 0.21 -0.04 2.88 3.11 2j1dG1 ASN 831 HB3 0.01 -0.08 0.26 -0.04 2.79 2.94 2j1dG1 ASN 831 HD21 0.04 -0.02 0.03 -0.04 7.03 7.04 2j1dG1 ASN 831 HD22 0.04 -0.05 0.06 -0.04 7.74 7.75 2j1dG1 ALA 832 H -0.07 0.16 -0.10 -0.55 8.40 7.84 2j1dG1 ALA 832 HA -0.01 0.07 0.59 -0.75 4.34 4.24 2j1dG1 ALA 832 HB3 0.04 0.03 0.03 -0.04 1.41 1.48 2j1dG1 TYR 833 H 0.14 0.13 0.21 -0.55 8.29 8.22 2j1dG1 TYR 833 HA -0.01 0.21 0.76 -0.75 4.56 4.77 2j1dG1 TYR 833 HB2 -0.02 -0.02 0.09 -0.04 3.06 3.07 2j1dG1 TYR 833 HB3 -0.03 0.00 0.13 -0.04 2.98 3.04 2j1dG1 TYR 833 HD2 -0.01 -0.02 0.02 -0.04 7.15 7.11 2j1dG1 TYR 833 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 2j1dG1 GLY 834 H 0.06 0.15 0.14 -0.55 8.43 8.23 2j1dG1 GLY 834 HA2 -0.17 0.08 0.37 -0.51 4.01 3.78 2j1dG1 GLY 834 HA3 -0.08 0.11 0.30 -0.51 4.01 3.83 2j1dG1 PHE 835 H -0.57 0.27 0.14 -0.55 8.34 7.62 2j1dG1 PHE 835 HA -0.01 0.15 0.73 -0.75 4.62 4.74 2j1dG1 PHE 835 HB2 -0.03 -0.04 0.10 -0.04 3.15 3.14 2j1dG1 PHE 835 HB3 -0.02 0.06 -0.07 -0.04 3.06 3.00 2j1dG1 PHE 835 HD2 -0.05 0.14 -0.31 -0.04 7.28 7.03 2j1dG1 PHE 835 HE2 -0.09 -0.01 -0.16 -0.04 7.38 7.09 2j1dG1 PHE 835 HZ -0.09 -0.03 -0.05 -0.04 7.32 7.11 2j1dG1 LYS 836 H 0.17 0.11 0.14 -0.55 8.42 8.28 2j1dG1 LYS 836 HA 0.05 0.26 0.61 -0.75 4.32 4.49 2j1dG1 LYS 836 HB2 0.04 -0.07 0.12 -0.04 1.87 1.92 2j1dG1 LYS 836 HB3 0.02 -0.03 0.11 -0.04 1.79 1.85 2j1dG1 LYS 836 HG2 0.04 0.07 0.01 -0.04 1.46 1.54 2j1dG1 LYS 836 HG3 0.04 0.01 0.08 -0.04 1.46 1.55 2j1dG1 LYS 836 HD2 0.02 0.03 0.02 -0.04 1.69 1.73 2j1dG1 LYS 836 HD3 0.02 -0.05 0.03 -0.04 1.68 1.64 2j1dG1 LYS 836 HE2 0.03 -0.04 0.04 -0.04 2.99 2.98 2j1dG1 LYS 836 HE3 0.03 0.13 0.03 -0.04 2.99 3.13 2j1dG1 ILE 837 H -0.02 0.30 0.21 -0.55 8.25 8.19 2j1dG1 ILE 837 HA -0.03 0.11 0.31 -0.75 4.18 3.82 2j1dG1 ILE 837 HB -0.68 -0.03 0.07 -0.04 1.89 1.20 2j1dG1 ILE 837 HG12 -0.11 0.12 0.13 -0.04 1.49 1.60 2j1dG1 ILE 837 HG13 -0.28 -0.10 0.02 -0.04 1.21 0.81 2j1dG1 ILE 837 HG23 -0.15 0.05 0.09 -0.04 0.93 0.88 2j1dG1 ILE 837 HD13 -0.78 0.01 0.02 -0.04 0.88 0.09 2j1dG1 SER 838 H -0.09 0.09 -0.29 -0.55 8.46 7.63 2j1dG1 SER 838 HA -0.17 0.09 0.50 -0.75 4.49 4.16 2j1dG1 SER 838 HB2 -0.07 0.05 0.04 -0.04 3.95 3.93 2j1dG1 SER 838 HB3 -0.08 0.02 0.07 -0.04 3.93 3.90 2j1dG1 SER 839 H -0.02 0.49 -0.34 -0.55 8.46 8.04 2j1dG1 SER 839 HA -0.11 0.05 0.36 -0.75 4.49 4.03 2j1dG1 SER 839 HB2 -0.21 0.10 -0.04 -0.04 3.95 3.75 2j1dG1 SER 839 HB3 -0.38 -0.01 -0.02 -0.04 3.93 3.48 2j1dG1 LEU 840 H -0.17 0.39 -0.37 -0.55 8.37 7.67 2j1dG1 LEU 840 HA -0.33 0.03 0.41 -0.75 4.35 3.70 2j1dG1 LEU 840 HB2 -0.48 0.15 0.09 -0.04 1.64 1.36 2j1dG1 LEU 840 HB3 -1.44 -0.06 -0.01 -0.04 1.64 0.09 2j1dG1 LEU 840 HG -0.17 0.03 0.07 -0.04 1.64 1.52 2j1dG1 LEU 840 HD13 -0.55 0.00 0.00 -0.04 0.93 0.34 2j1dG1 LEU 840 HD23 -0.43 -0.01 -0.02 -0.04 0.89 0.39 2j1dG1 ASN 841 H -0.13 0.43 -0.35 -0.55 8.53 7.93 2j1dG1 ASN 841 HA 0.09 0.05 0.52 -0.75 4.76 4.67 2j1dG1 ASN 841 HB2 -0.05 0.18 0.15 -0.04 2.88 3.12 2j1dG1 ASN 841 HB3 0.00 -0.02 0.15 -0.04 2.79 2.89 2j1dG1 ASN 841 HD21 -0.03 0.41 0.17 -0.04 7.03 7.53 2j1dG1 ASN 841 HD22 -0.09 -0.04 0.11 -0.04 7.74 7.68 2j1dG1 LYS 842 H -0.07 0.48 -0.60 -0.55 8.42 7.67 2j1dG1 LYS 842 HA -0.01 0.15 0.81 -0.75 4.32 4.51 2j1dG1 LYS 842 HB2 -0.09 0.19 0.05 -0.04 1.87 1.98 2j1dG1 LYS 842 HB3 -0.04 -0.04 0.10 -0.04 1.79 1.77 2j1dG1 LYS 842 HG2 -0.06 0.04 -0.13 -0.04 1.46 1.27 2j1dG1 LYS 842 HG3 -0.05 -0.02 -0.04 -0.04 1.46 1.30 2j1dG1 LYS 842 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.61 2j1dG1 LYS 842 HD3 -0.02 0.07 -0.08 -0.04 1.68 1.61 2j1dG1 LYS 842 HE2 -0.03 -0.00 -0.12 -0.04 2.99 2.80 2j1dG1 LYS 842 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 2j1dG1 ILE 843 H -0.00 0.40 -0.08 -0.55 8.25 8.02 2j1dG1 ILE 843 HA 0.00 0.12 0.38 -0.75 4.18 3.93 2j1dG1 ILE 843 HB 0.12 -0.02 0.09 -0.04 1.89 2.05 2j1dG1 ILE 843 HG12 -0.08 0.01 0.01 -0.04 1.49 1.39 2j1dG1 ILE 843 HG13 -0.07 0.15 0.20 -0.04 1.21 1.45 2j1dG1 ILE 843 HG23 0.13 -0.04 -0.22 -0.04 0.93 0.76 2j1dG1 ILE 843 HD13 0.04 -0.01 0.03 -0.04 0.88 0.89 2j1dG1 ALA 844 H 0.06 0.20 -0.19 -0.55 8.40 7.92 2j1dG1 ALA 844 HA 0.07 -0.19 0.38 -0.75 4.34 3.84 2j1dG1 ALA 844 HB3 0.03 0.03 0.03 -0.04 1.41 1.47 2j1dG1 ASP 845 H 0.02 0.13 -0.72 -0.55 8.40 7.29 2j1dG1 ASP 845 HA 0.02 0.07 0.53 -0.75 4.63 4.50 2j1dG1 ASP 845 HB2 -0.00 0.29 0.08 -0.04 2.71 3.04 2j1dG1 ASP 845 HB3 -0.00 -0.02 -0.00 -0.04 2.70 2.63 2j1dG1 THR 846 H 0.02 0.28 -0.15 -0.55 8.28 7.88 2j1dG1 THR 846 HA -0.00 0.08 0.71 -0.75 4.39 4.43 2j1dG1 THR 846 HB 0.02 0.01 0.19 -0.04 4.32 4.49 2j1dG1 THR 846 HG23 -0.03 -0.00 -0.15 -0.04 1.22 1.00 2j1dG1 LYS 847 H -0.01 0.18 0.17 -0.55 8.42 8.20 2j1dG1 LYS 847 HA 0.02 0.09 0.71 -0.75 4.32 4.39 2j1dG1 LYS 847 HB2 -0.01 -0.05 0.01 -0.04 1.87 1.78 2j1dG1 LYS 847 HB3 -0.00 0.09 0.04 -0.04 1.79 1.88 2j1dG1 LYS 847 HG2 0.01 0.11 -0.01 -0.04 1.46 1.52 2j1dG1 LYS 847 HG3 0.00 -0.05 0.01 -0.04 1.46 1.39 2j1dG1 LYS 847 HD2 0.02 0.14 -0.01 -0.04 1.69 1.80 2j1dG1 LYS 847 HD3 0.03 -0.03 -0.32 -0.04 1.68 1.32 2j1dG1 LYS 847 HE2 0.02 0.20 0.02 -0.04 2.99 3.19 2j1dG1 LYS 847 HE3 0.02 -0.09 0.01 -0.04 2.99 2.89 2j1dG1 SER 848 H -0.01 0.74 0.32 -0.55 8.46 8.96 2j1dG1 SER 848 HA -0.07 0.01 0.55 -0.75 4.49 4.23 2j1dG1 SER 848 HB2 -0.04 0.02 0.11 -0.04 3.95 4.00 2j1dG1 SER 848 HB3 -0.02 0.43 0.30 -0.04 3.93 4.60 2j1dG1 SER 849 H -0.06 0.14 0.15 -0.55 8.46 8.14 2j1dG1 SER 849 HA -0.03 0.16 0.50 -0.75 4.49 4.37 2j1dG1 SER 849 HB2 -0.03 0.02 0.11 -0.04 3.95 4.00 2j1dG1 SER 849 HB3 -0.04 0.05 0.09 -0.04 3.93 3.99 2j1dG1 ILE 850 H -0.04 -0.04 -0.28 -0.55 8.25 7.34 2j1dG1 ILE 850 HA -0.02 0.19 0.76 -0.75 4.18 4.36 2j1dG1 ILE 850 HB -0.02 -0.09 0.12 -0.04 1.89 1.86 2j1dG1 ILE 850 HG12 -0.02 0.07 -0.04 -0.04 1.49 1.45 2j1dG1 ILE 850 HG13 -0.04 -0.10 -0.08 -0.04 1.21 0.96 2j1dG1 ILE 850 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.80 2j1dG1 ILE 850 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.82 2j1dG1 ASP 851 H -0.02 0.11 0.05 -0.55 8.40 7.98 2j1dG1 ASP 851 HA -0.02 0.21 0.79 -0.75 4.63 4.86 2j1dG1 ASP 851 HB2 -0.02 0.10 0.00 -0.04 2.71 2.75 2j1dG1 ASP 851 HB3 -0.02 -0.03 0.13 -0.04 2.70 2.73 2j1dG1 LYS 852 H -0.02 0.18 0.06 -0.55 8.42 8.09 2j1dG1 LYS 852 HA -0.02 0.28 0.29 -0.75 4.32 4.12 2j1dG1 LYS 852 HB2 -0.01 -0.01 -0.05 -0.04 1.87 1.76 2j1dG1 LYS 852 HB3 -0.01 0.05 0.07 -0.04 1.79 1.86 2j1dG1 LYS 852 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.40 2j1dG1 LYS 852 HG3 -0.01 0.01 -0.00 -0.04 1.46 1.42 2j1dG1 LYS 852 HD2 -0.02 0.11 -0.11 -0.04 1.69 1.64 2j1dG1 LYS 852 HD3 -0.02 -0.07 -0.23 -0.04 1.68 1.32 2j1dG1 LYS 852 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2j1dG1 LYS 852 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2j1dG1 ASN 853 H -0.04 -0.01 -0.28 -0.55 8.53 7.66 2j1dG1 ASN 853 HA -0.03 0.22 0.78 -0.75 4.76 4.98 2j1dG1 ASN 853 HB2 -0.07 -0.02 -0.03 -0.04 2.88 2.72 2j1dG1 ASN 853 HB3 -0.08 0.01 0.09 -0.04 2.79 2.77 2j1dG1 ASN 853 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 2j1dG1 ASN 853 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 2j1dG1 ILE 854 H -0.06 0.19 -0.21 -0.55 8.25 7.61 2j1dG1 ILE 854 HA -0.28 0.07 0.87 -0.75 4.18 4.09 2j1dG1 ILE 854 HB -0.02 0.07 0.25 -0.04 1.89 2.15 2j1dG1 ILE 854 HG12 -0.11 0.04 0.00 -0.04 1.49 1.38 2j1dG1 ILE 854 HG13 -0.07 -0.09 -0.03 -0.04 1.21 0.98 2j1dG1 ILE 854 HG23 0.10 0.00 -0.08 -0.04 0.93 0.91 2j1dG1 ILE 854 HD13 0.01 -0.00 0.00 -0.04 0.88 0.86 2j1dG1 THR 855 H 0.34 0.11 0.04 -0.55 8.28 8.23 2j1dG1 THR 855 HA 0.08 0.28 0.89 -0.75 4.39 4.89 2j1dG1 THR 855 HB 0.11 0.30 0.26 -0.04 4.32 4.95 2j1dG1 THR 855 HG23 0.18 0.04 0.01 -0.04 1.22 1.41 2j1dG1 LEU 856 H 0.08 0.74 0.26 -0.55 8.37 8.90 2j1dG1 LEU 856 HA 0.13 0.06 0.43 -0.75 4.35 4.21 2j1dG1 LEU 856 HB2 0.05 0.15 0.16 -0.04 1.64 1.95 2j1dG1 LEU 856 HB3 0.11 0.07 -0.00 -0.04 1.64 1.78 2j1dG1 LEU 856 HG -0.02 0.03 -0.01 -0.04 1.64 1.61 2j1dG1 LEU 856 HD13 0.17 -0.00 -0.01 -0.04 0.93 1.04 2j1dG1 LEU 856 HD23 0.03 -0.02 0.04 -0.04 0.89 0.90 2j1dG1 LEU 857 H 0.12 0.10 -0.31 -0.55 8.37 7.73 2j1dG1 LEU 857 HA 0.13 0.16 0.61 -0.75 4.35 4.49 2j1dG1 LEU 857 HB2 0.05 -0.03 -0.06 -0.04 1.64 1.56 2j1dG1 LEU 857 HB3 -0.10 0.02 -0.05 -0.04 1.64 1.48 2j1dG1 LEU 857 HG 0.15 0.01 -0.02 -0.04 1.64 1.74 2j1dG1 LEU 857 HD13 -0.11 0.01 -0.18 -0.04 0.93 0.61 2j1dG1 LEU 857 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 2j1dG1 HIS 858 H 0.06 0.09 -0.08 -0.55 8.41 7.93 2j1dG1 HIS 858 HA 0.05 0.08 0.45 -0.75 4.63 4.45 2j1dG1 HIS 858 HB2 0.09 0.12 0.13 -0.04 3.26 3.57 2j1dG1 HIS 858 HB3 0.06 0.04 0.01 -0.04 3.20 3.28 2j1dG1 HIS 858 HD2 0.04 -0.28 0.19 -0.04 6.97 6.87 2j1dG1 HIS 858 HE1 0.01 0.00 0.07 -0.04 7.75 7.79 2j1dG1 TYR 859 H 0.31 0.37 -0.41 -0.55 8.29 8.01 2j1dG1 TYR 859 HA 0.10 0.03 0.28 -0.75 4.56 4.22 2j1dG1 TYR 859 HB2 0.06 0.08 0.02 -0.04 3.06 3.18 2j1dG1 TYR 859 HB3 0.10 0.08 0.03 -0.04 2.98 3.15 2j1dG1 TYR 859 HD2 0.02 0.02 -0.09 -0.04 7.15 7.06 2j1dG1 TYR 859 HE2 -0.06 0.02 -0.04 -0.04 6.85 6.72 2j1dG1 LEU 860 H 0.26 0.29 -0.37 -0.55 8.37 8.00 2j1dG1 LEU 860 HA 0.23 0.03 0.40 -0.75 4.35 4.25 2j1dG1 LEU 860 HB2 0.26 0.24 0.25 -0.04 1.64 2.35 2j1dG1 LEU 860 HB3 0.11 0.02 0.13 -0.04 1.64 1.85 2j1dG1 LEU 860 HG -0.05 0.02 0.00 -0.04 1.64 1.57 2j1dG1 LEU 860 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.95 2j1dG1 LEU 860 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 2j1dG1 ILE 861 H 0.06 0.61 -0.10 -0.55 8.25 8.27 2j1dG1 ILE 861 HA 0.01 -0.01 0.33 -0.75 4.18 3.76 2j1dG1 ILE 861 HB 0.01 0.12 0.12 -0.04 1.89 2.10 2j1dG1 ILE 861 HG12 -0.04 -0.03 0.03 -0.04 1.49 1.41 2j1dG1 ILE 861 HG13 -0.01 -0.02 0.04 -0.04 1.21 1.18 2j1dG1 ILE 861 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.75 2j1dG1 ILE 861 HD13 -0.11 -0.03 -0.02 -0.04 0.88 0.68 2j1dG1 THR 862 H -0.01 0.37 -0.43 -0.55 8.28 7.67 2j1dG1 THR 862 HA -0.01 0.06 0.55 -0.75 4.39 4.23 2j1dG1 THR 862 HB -0.09 0.09 0.12 -0.04 4.32 4.39 2j1dG1 THR 862 HG23 -0.04 -0.01 -0.16 -0.04 1.22 0.96 2j1dG1 ILE 863 H -0.19 0.62 0.05 -0.55 8.25 8.18 2j1dG1 ILE 863 HA -0.10 0.01 0.45 -0.75 4.18 3.78 2j1dG1 ILE 863 HB -0.07 0.12 0.20 -0.04 1.89 2.10 2j1dG1 ILE 863 HG12 -1.22 0.10 0.04 -0.04 1.49 0.38 2j1dG1 ILE 863 HG13 -0.22 -0.03 0.01 -0.04 1.21 0.93 2j1dG1 ILE 863 HG23 0.11 -0.02 -0.13 -0.04 0.93 0.85 2j1dG1 ILE 863 HD13 -0.28 -0.04 -0.03 -0.04 0.88 0.50 2j1dG1 VAL 864 H 0.00 0.45 -0.42 -0.55 8.24 7.73 2j1dG1 VAL 864 HA 0.13 -0.10 0.21 -0.75 4.13 3.62 2j1dG1 VAL 864 HB 0.03 0.27 0.07 -0.04 2.12 2.45 2j1dG1 VAL 864 HG13 0.05 0.07 -0.14 -0.04 0.97 0.90 2j1dG1 VAL 864 HG23 0.07 -0.03 -0.01 -0.04 0.95 0.94 2j1dG1 GLU 865 H 0.00 0.34 -0.29 -0.55 8.60 8.11 2j1dG1 GLU 865 HA 0.01 -0.01 0.39 -0.75 4.29 3.93 2j1dG1 GLU 865 HB2 -0.01 0.26 0.17 -0.04 2.09 2.47 2j1dG1 GLU 865 HB3 -0.00 -0.03 -0.01 -0.04 1.99 1.90 2j1dG1 GLU 865 HG2 0.00 -0.05 0.06 -0.04 2.34 2.31 2j1dG1 GLU 865 HG3 0.00 -0.03 0.10 -0.04 2.34 2.37 2j1dG1 ASN 866 H -0.01 0.27 -0.16 -0.55 8.53 8.08 2j1dG1 ASN 866 HA -0.02 0.16 0.78 -0.75 4.76 4.93 2j1dG1 ASN 866 HB2 -0.02 0.04 0.03 -0.04 2.88 2.89 2j1dG1 ASN 866 HB3 -0.03 -0.01 0.14 -0.04 2.79 2.85 2j1dG1 ASN 866 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.94 2j1dG1 ASN 866 HD22 -0.01 0.01 0.00 -0.04 7.74 7.70 2j1dG1 LYS 867 H -0.02 0.15 -0.31 -0.55 8.42 7.69 2j1dG1 LYS 867 HA -0.17 0.21 1.05 -0.75 4.32 4.66 2j1dG1 LYS 867 HB2 0.03 0.04 -0.01 -0.04 1.87 1.89 2j1dG1 LYS 867 HB3 -0.25 -0.05 -0.04 -0.04 1.79 1.41 2j1dG1 LYS 867 HG2 -0.04 -0.06 -0.29 -0.04 1.46 1.03 2j1dG1 LYS 867 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.36 2j1dG1 LYS 867 HD2 -0.08 -0.04 -0.00 -0.04 1.69 1.54 2j1dG1 LYS 867 HD3 -0.10 0.07 0.03 -0.04 1.68 1.64 2j1dG1 LYS 867 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2j1dG1 LYS 867 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.88 2j1dG1 TYR 868 H 0.08 0.38 0.06 -0.55 8.29 8.25 2j1dG1 TYR 868 HA -0.01 0.15 0.71 -0.75 4.56 4.66 2j1dG1 TYR 868 HB2 -0.02 -0.03 0.16 -0.04 3.06 3.14 2j1dG1 TYR 868 HB3 -0.01 -0.13 0.13 -0.04 2.98 2.93 2j1dG1 TYR 868 HD2 -0.01 -0.05 -0.06 -0.04 7.15 6.98 2j1dG1 TYR 868 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.76 2j1dG1 PRO 869 HA 0.04 0.11 0.43 -0.51 4.44 4.51 2j1dG1 PRO 869 HB2 0.01 -0.04 -0.01 -0.04 2.28 2.20 2j1dG1 PRO 869 HB3 0.01 0.27 0.18 -0.04 2.02 2.43 2j1dG1 PRO 869 HG2 0.01 -0.09 0.04 -0.04 2.03 1.96 2j1dG1 PRO 869 HG3 -0.01 0.09 0.02 -0.04 2.03 2.09 2j1dG1 PRO 869 HD2 -0.02 0.13 -0.07 -0.04 3.68 3.68 2j1dG1 PRO 869 HD3 -0.02 0.20 -0.25 -0.04 3.65 3.53 2j1dG1 SER 870 H 0.06 0.18 -0.22 -0.55 8.46 7.94 2j1dG1 SER 870 HA 0.03 0.06 0.36 -0.75 4.49 4.20 2j1dG1 SER 870 HB2 0.04 -0.02 -0.02 -0.04 3.95 3.90 2j1dG1 SER 870 HB3 0.05 0.06 0.05 -0.04 3.93 4.04 2j1dG1 VAL 871 H 0.07 0.38 -0.39 -0.55 8.24 7.75 2j1dG1 VAL 871 HA 0.03 -0.02 0.55 -0.75 4.13 3.94 2j1dG1 VAL 871 HB 0.05 0.26 0.10 -0.04 2.12 2.49 2j1dG1 VAL 871 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 2j1dG1 VAL 871 HG23 -0.01 0.01 0.00 -0.04 0.95 0.91 2j1dG1 LEU 872 H 0.03 0.60 -0.25 -0.55 8.37 8.20 2j1dG1 LEU 872 HA 0.01 0.03 0.37 -0.75 4.35 4.01 2j1dG1 LEU 872 HB2 0.01 0.15 0.08 -0.04 1.64 1.84 2j1dG1 LEU 872 HB3 0.00 -0.05 0.14 -0.04 1.64 1.69 2j1dG1 LEU 872 HG 0.02 0.03 0.02 -0.04 1.64 1.68 2j1dG1 LEU 872 HD13 0.01 -0.00 0.05 -0.04 0.93 0.95 2j1dG1 LEU 872 HD23 0.00 0.00 0.00 -0.04 0.89 0.86 2j1dG1 ASN 873 H 0.02 0.41 -0.48 -0.55 8.53 7.93 2j1dG1 ASN 873 HA 0.01 0.14 0.75 -0.75 4.76 4.90 2j1dG1 ASN 873 HB2 0.02 0.07 0.11 -0.04 2.88 3.03 2j1dG1 ASN 873 HB3 0.02 0.00 0.07 -0.04 2.79 2.84 2j1dG1 ASN 873 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 2j1dG1 ASN 873 HD22 0.01 -0.01 0.04 -0.04 7.74 7.75 2j1dG1 LEU 874 H 0.02 0.39 -0.42 -0.55 8.37 7.81 2j1dG1 LEU 874 HA 0.03 -0.05 0.25 -0.75 4.35 3.83 2j1dG1 LEU 874 HB2 0.04 0.43 0.14 -0.04 1.64 2.21 2j1dG1 LEU 874 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 2j1dG1 LEU 874 HG 0.12 0.07 -0.09 -0.04 1.64 1.69 2j1dG1 LEU 874 HD13 0.11 0.00 -0.12 -0.04 0.93 0.88 2j1dG1 LEU 874 HD23 0.10 -0.04 -0.07 -0.04 0.89 0.84 2j1dG1 ASN 875 H -0.01 0.22 -0.16 -0.55 8.53 8.04 2j1dG1 ASN 875 HA -0.00 0.09 0.36 -0.75 4.76 4.46 2j1dG1 ASN 875 HB2 -0.02 0.04 0.04 -0.04 2.88 2.90 2j1dG1 ASN 875 HB3 -0.03 0.00 0.06 -0.04 2.79 2.78 2j1dG1 ASN 875 HD21 -0.01 0.01 -0.07 -0.04 7.03 6.92 2j1dG1 ASN 875 HD22 -0.01 0.00 -0.08 -0.04 7.74 7.60 2j1dG1 GLU 876 H 0.00 0.14 -0.42 -0.55 8.60 7.78 2j1dG1 GLU 876 HA -0.00 0.09 0.51 -0.75 4.29 4.13 2j1dG1 GLU 876 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 2j1dG1 GLU 876 HB3 0.00 0.08 0.08 -0.04 1.99 2.11 2j1dG1 GLU 876 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 2j1dG1 GLU 876 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.31 2j1dG1 GLU 877 H 0.01 0.48 0.02 -0.55 8.60 8.56 2j1dG1 GLU 877 HA 0.01 0.07 0.39 -0.75 4.29 4.01 2j1dG1 GLU 877 HB2 0.02 0.01 0.07 -0.04 2.09 2.14 2j1dG1 GLU 877 HB3 0.02 -0.03 0.10 -0.04 1.99 2.04 2j1dG1 GLU 877 HG2 0.01 0.02 0.05 -0.04 2.34 2.39 2j1dG1 GLU 877 HG3 0.01 0.21 0.08 -0.04 2.34 2.61 2j1dG1 LEU 878 H 0.00 0.36 -0.49 -0.55 8.37 7.70 2j1dG1 LEU 878 HA -0.02 0.11 0.76 -0.75 4.35 4.44 2j1dG1 LEU 878 HB2 0.01 0.12 0.09 -0.04 1.64 1.82 2j1dG1 LEU 878 HB3 -0.02 -0.10 0.15 -0.04 1.64 1.62 2j1dG1 LEU 878 HG 0.01 0.01 -0.11 -0.04 1.64 1.51 2j1dG1 LEU 878 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2j1dG1 LEU 878 HD23 -0.06 0.05 -0.24 -0.04 0.89 0.59 2j1dG1 ARG 879 H -0.01 0.33 -0.29 -0.55 8.46 7.93 2j1dG1 ARG 879 HA -0.01 0.19 0.30 -0.75 4.34 4.06 2j1dG1 ARG 879 HB2 -0.02 -0.06 0.09 -0.04 1.90 1.87 2j1dG1 ARG 879 HB3 -0.01 0.13 0.21 -0.04 1.80 2.08 2j1dG1 ARG 879 HG2 -0.01 0.20 0.10 -0.04 1.67 1.92 2j1dG1 ARG 879 HG3 -0.02 -0.13 -0.02 -0.04 1.67 1.45 2j1dG1 ARG 879 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.14 2j1dG1 ARG 879 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 2j1dG1 ASP 880 H -0.04 0.10 -0.31 -0.55 8.40 7.59 2j1dG1 ASP 880 HA -0.05 0.16 0.65 -0.75 4.63 4.63 2j1dG1 ASP 880 HB2 -0.08 0.02 -0.07 -0.04 2.71 2.54 2j1dG1 ASP 880 HB3 -0.10 -0.03 0.14 -0.04 2.70 2.67 2j1dG1 ILE 881 H -0.05 0.46 -0.32 -0.55 8.25 7.80 2j1dG1 ILE 881 HA -0.16 -0.00 0.53 -0.75 4.18 3.79 2j1dG1 ILE 881 HB 0.02 0.33 0.13 -0.04 1.89 2.32 2j1dG1 ILE 881 HG12 -0.01 0.01 0.02 -0.04 1.49 1.47 2j1dG1 ILE 881 HG13 0.15 -0.05 0.05 -0.04 1.21 1.32 2j1dG1 ILE 881 HG23 0.17 0.00 -0.24 -0.04 0.93 0.82 2j1dG1 ILE 881 HD13 -0.08 -0.02 0.00 -0.04 0.88 0.74 2j1dG1 PRO 882 HA 0.04 0.07 0.46 -0.51 4.44 4.50 2j1dG1 PRO 882 HB2 -0.00 0.04 0.01 -0.04 2.28 2.28 2j1dG1 PRO 882 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 2j1dG1 PRO 882 HG2 -0.00 0.12 0.08 -0.04 2.03 2.18 2j1dG1 PRO 882 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 2j1dG1 PRO 882 HD2 -0.02 0.28 -0.03 -0.04 3.68 3.86 2j1dG1 PRO 882 HD3 0.00 0.17 0.08 -0.04 3.65 3.87 2j1dG1 GLN 883 H -0.04 0.18 -0.33 -0.55 8.47 7.73 2j1dG1 GLN 883 HA -0.02 0.12 0.54 -0.75 4.36 4.24 2j1dG1 GLN 883 HB2 -0.06 0.07 0.09 -0.04 2.15 2.20 2j1dG1 GLN 883 HB3 -0.05 0.01 -0.02 -0.04 2.02 1.92 2j1dG1 GLN 883 HG2 -0.02 -0.02 -0.02 -0.04 2.40 2.30 2j1dG1 GLN 883 HG3 -0.03 0.03 0.01 -0.04 2.39 2.35 2j1dG1 GLN 883 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 2j1dG1 GLN 883 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.61 2j1dG1 ALA 884 H -0.13 0.45 -0.08 -0.55 8.40 8.09 2j1dG1 ALA 884 HA -0.12 -0.00 0.44 -0.75 4.34 3.90 2j1dG1 ALA 884 HB3 -0.61 0.04 0.03 -0.04 1.41 0.83 2j1dG1 ALA 885 H 0.03 0.46 -0.39 -0.55 8.40 7.95 2j1dG1 ALA 885 HA 0.22 0.00 0.23 -0.75 4.34 4.04 2j1dG1 ALA 885 HB3 0.11 0.09 -0.05 -0.04 1.41 1.51 2j1dG1 LYS 886 H 0.02 0.26 -0.54 -0.55 8.42 7.61 2j1dG1 LYS 886 HA 0.03 0.10 0.54 -0.75 4.32 4.24 2j1dG1 LYS 886 HB2 0.00 0.12 0.08 -0.04 1.87 2.03 2j1dG1 LYS 886 HB3 0.01 -0.07 0.11 -0.04 1.79 1.79 2j1dG1 LYS 886 HG2 0.02 -0.03 -0.07 -0.04 1.46 1.35 2j1dG1 LYS 886 HG3 0.02 0.26 0.06 -0.04 1.46 1.76 2j1dG1 LYS 886 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 2j1dG1 LYS 886 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 2j1dG1 LYS 886 HE2 -0.00 0.07 -0.03 -0.04 2.99 2.99 2j1dG1 LYS 886 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2j1dG1 VAL 887 H 0.03 0.38 -0.42 -0.55 8.24 7.68 2j1dG1 VAL 887 HA -0.00 0.05 0.50 -0.75 4.13 3.92 2j1dG1 VAL 887 HB -0.00 0.06 0.15 -0.04 2.12 2.28 2j1dG1 VAL 887 HG13 -0.03 -0.03 -0.17 -0.04 0.97 0.70 2j1dG1 VAL 887 HG23 -0.03 0.07 0.09 -0.04 0.95 1.04 2j1dG1 ASN 888 H 0.00 0.27 0.26 -0.55 8.53 8.51 2j1dG1 ASN 888 HA 0.01 0.08 0.83 -0.75 4.76 4.92 2j1dG1 ASN 888 HB2 0.01 0.18 0.15 -0.04 2.88 3.17 2j1dG1 ASN 888 HB3 0.00 0.01 0.22 -0.04 2.79 2.98 2j1dG1 ASN 888 HD21 0.01 0.04 0.07 -0.04 7.03 7.11 2j1dG1 ASN 888 HD22 0.01 0.00 0.20 -0.04 7.74 7.92 2j1dG1 MET 889 H -0.00 0.19 0.19 -0.55 8.47 8.30 2j1dG1 MET 889 HA -0.02 0.13 0.35 -0.75 4.52 4.23 2j1dG1 MET 889 HB2 -0.04 0.02 0.16 -0.04 2.15 2.26 2j1dG1 MET 889 HB3 -0.01 0.03 0.08 -0.04 2.03 2.09 2j1dG1 MET 889 HG2 -0.03 0.07 0.04 -0.04 2.63 2.67 2j1dG1 MET 889 HG3 -0.01 -0.02 0.04 -0.04 2.56 2.52 2j1dG1 MET 889 HE3 -0.03 0.01 0.02 -0.04 2.10 2.06 2j1dG1 THR 890 H 0.01 0.09 0.01 -0.55 8.28 7.84 2j1dG1 THR 890 HA 0.01 0.14 0.53 -0.75 4.39 4.31 2j1dG1 THR 890 HB 0.01 -0.05 0.08 -0.04 4.32 4.32 2j1dG1 THR 890 HG23 0.01 0.03 -0.16 -0.04 1.22 1.07 2j1dG1 GLU 891 H 0.01 0.06 -0.31 -0.55 8.60 7.81 2j1dG1 GLU 891 HA 0.01 0.11 0.47 -0.75 4.29 4.12 2j1dG1 GLU 891 HB2 0.01 0.00 0.05 -0.04 2.09 2.11 2j1dG1 GLU 891 HB3 0.00 0.06 0.10 -0.04 1.99 2.11 2j1dG1 GLU 891 HG2 -0.00 0.01 -0.15 -0.04 2.34 2.15 2j1dG1 GLU 891 HG3 0.00 0.01 0.02 -0.04 2.34 2.34 2j1dG1 LEU 892 H -0.00 0.41 -0.06 -0.55 8.37 8.18 2j1dG1 LEU 892 HA -0.00 0.08 0.51 -0.75 4.35 4.18 2j1dG1 LEU 892 HB2 -0.02 0.14 0.15 -0.04 1.64 1.88 2j1dG1 LEU 892 HB3 -0.01 0.03 0.11 -0.04 1.64 1.72 2j1dG1 LEU 892 HG -0.02 0.02 0.00 -0.04 1.64 1.59 2j1dG1 LEU 892 HD13 -0.03 -0.00 -0.07 -0.04 0.93 0.78 2j1dG1 LEU 892 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 2j1dG1 ASP 893 H 0.00 0.62 -0.05 -0.55 8.40 8.43 2j1dG1 ASP 893 HA 0.02 0.01 0.40 -0.75 4.63 4.31 2j1dG1 ASP 893 HB2 0.01 0.11 0.16 -0.04 2.71 2.96 2j1dG1 ASP 893 HB3 0.02 -0.02 0.02 -0.04 2.70 2.68 2j1dG1 LYS 894 H 0.02 0.29 -0.47 -0.55 8.42 7.70 2j1dG1 LYS 894 HA 0.03 0.03 0.50 -0.75 4.32 4.11 2j1dG1 LYS 894 HB2 0.02 0.07 0.13 -0.04 1.87 2.05 2j1dG1 LYS 894 HB3 0.01 0.07 0.20 -0.04 1.79 2.03 2j1dG1 LYS 894 HG2 0.02 0.01 -0.16 -0.04 1.46 1.29 2j1dG1 LYS 894 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 2j1dG1 LYS 894 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2j1dG1 LYS 894 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.61 2j1dG1 LYS 894 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2j1dG1 LYS 894 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2j1dG1 GLU 895 H 0.02 0.50 -0.14 -0.55 8.60 8.44 2j1dG1 GLU 895 HA 0.01 0.03 0.61 -0.75 4.29 4.19 2j1dG1 GLU 895 HB2 0.01 0.16 0.26 -0.04 2.09 2.48 2j1dG1 GLU 895 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 2j1dG1 GLU 895 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 2j1dG1 GLU 895 HG3 0.00 0.03 0.08 -0.04 2.34 2.41 2j1dG1 ILE 896 H 0.05 0.56 -0.01 -0.55 8.25 8.30 2j1dG1 ILE 896 HA 0.18 0.04 0.50 -0.75 4.18 4.14 2j1dG1 ILE 896 HB 0.07 0.08 0.10 -0.04 1.89 2.10 2j1dG1 ILE 896 HG12 0.04 0.14 0.03 -0.04 1.49 1.67 2j1dG1 ILE 896 HG13 0.03 -0.03 -0.04 -0.04 1.21 1.12 2j1dG1 ILE 896 HG23 0.19 -0.01 -0.06 -0.04 0.93 1.00 2j1dG1 ILE 896 HD13 0.06 -0.01 -0.05 -0.04 0.88 0.85 2j1dG1 SER 897 H 0.06 0.44 -0.33 -0.55 8.46 8.09 2j1dG1 SER 897 HA 0.08 0.01 0.47 -0.75 4.49 4.29 2j1dG1 SER 897 HB2 0.04 0.07 0.15 -0.04 3.95 4.17 2j1dG1 SER 897 HB3 0.04 0.10 0.23 -0.04 3.93 4.26 2j1dG1 THR 898 H 0.05 0.46 -0.15 -0.55 8.28 8.08 2j1dG1 THR 898 HA 0.06 0.03 0.43 -0.75 4.39 4.15 2j1dG1 THR 898 HB 0.08 -0.04 0.08 -0.04 4.32 4.40 2j1dG1 THR 898 HG23 0.04 0.14 0.13 -0.04 1.22 1.48 2j1dG1 LEU 899 H 0.04 0.41 -0.26 -0.55 8.37 8.01 2j1dG1 LEU 899 HA 0.17 0.04 0.47 -0.75 4.35 4.28 2j1dG1 LEU 899 HB2 0.01 0.27 0.21 -0.04 1.64 2.08 2j1dG1 LEU 899 HB3 -0.30 0.02 0.05 -0.04 1.64 1.36 2j1dG1 LEU 899 HG -0.17 -0.03 -0.01 -0.04 1.64 1.39 2j1dG1 LEU 899 HD13 -0.24 -0.00 0.00 -0.04 0.93 0.65 2j1dG1 LEU 899 HD23 -0.05 -0.00 -0.12 -0.04 0.89 0.68 2j1dG1 ARG 900 H -0.05 0.59 -0.13 -0.55 8.46 8.31 2j1dG1 ARG 900 HA -0.45 0.02 0.38 -0.75 4.34 3.54 2j1dG1 ARG 900 HB2 0.33 0.10 0.15 -0.04 1.90 2.44 2j1dG1 ARG 900 HB3 0.08 0.06 0.19 -0.04 1.80 2.10 2j1dG1 ARG 900 HG2 0.09 -0.04 -0.19 -0.04 1.67 1.48 2j1dG1 ARG 900 HG3 0.32 -0.02 0.02 -0.04 1.67 1.94 2j1dG1 ARG 900 HD2 0.10 0.01 -0.01 -0.04 3.22 3.27 2j1dG1 ARG 900 HD3 0.11 -0.02 -0.02 -0.04 3.22 3.25 2j1dG1 SER 901 H -0.00 0.60 -0.00 -0.55 8.46 8.51 2j1dG1 SER 901 HA -0.03 0.04 0.47 -0.75 4.49 4.21 2j1dG1 SER 901 HB2 -0.01 -0.04 0.01 -0.04 3.95 3.87 2j1dG1 SER 901 HB3 0.01 -0.00 0.11 -0.04 3.93 4.00 2j1dG1 GLY 902 H -0.01 0.46 -0.27 -0.55 8.43 8.06 2j1dG1 GLY 902 HA2 -0.19 0.01 0.52 -0.51 4.01 3.84 2j1dG1 GLY 902 HA3 -0.16 0.17 0.31 -0.51 4.01 3.82 2j1dG1 LEU 903 H -0.28 0.45 -0.28 -0.55 8.37 7.71 2j1dG1 LEU 903 HA -0.53 0.02 0.53 -0.75 4.35 3.62 2j1dG1 LEU 903 HB2 -0.01 0.12 0.13 -0.04 1.64 1.84 2j1dG1 LEU 903 HB3 -0.16 0.13 0.17 -0.04 1.64 1.73 2j1dG1 LEU 903 HG -0.04 -0.05 -0.14 -0.04 1.64 1.37 2j1dG1 LEU 903 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.79 2j1dG1 LEU 903 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.86 2j1dG1 LYS 904 H -0.12 0.51 -0.05 -0.55 8.42 8.21 2j1dG1 LYS 904 HA -0.04 0.02 0.52 -0.75 4.32 4.07 2j1dG1 LYS 904 HB2 -0.02 0.10 0.16 -0.04 1.87 2.07 2j1dG1 LYS 904 HB3 -0.04 0.11 0.09 -0.04 1.79 1.91 2j1dG1 LYS 904 HG2 -0.01 -0.04 -0.04 -0.04 1.46 1.33 2j1dG1 LYS 904 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 2j1dG1 LYS 904 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 2j1dG1 LYS 904 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2j1dG1 LYS 904 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2j1dG1 LYS 904 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 2j1dG1 ALA 905 H -0.15 0.37 -0.41 -0.55 8.40 7.67 2j1dG1 ALA 905 HA -0.04 0.03 0.52 -0.75 4.34 4.09 2j1dG1 ALA 905 HB3 -0.09 0.04 0.10 -0.04 1.41 1.42 2j1dG1 VAL 906 H -0.20 0.41 -0.19 -0.55 8.24 7.72 2j1dG1 VAL 906 HA 0.05 0.05 0.58 -0.75 4.13 4.05 2j1dG1 VAL 906 HB -0.07 0.10 0.17 -0.04 2.12 2.28 2j1dG1 VAL 906 HG13 0.10 -0.02 -0.06 -0.04 0.97 0.96 2j1dG1 VAL 906 HG23 -0.23 0.11 0.10 -0.04 0.95 0.89 2j1dG1 GLU 907 H -0.03 0.64 -0.02 -0.55 8.60 8.65 2j1dG1 GLU 907 HA 0.04 0.01 0.49 -0.75 4.29 4.08 2j1dG1 GLU 907 HB2 -0.01 0.10 0.18 -0.04 2.09 2.32 2j1dG1 GLU 907 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.93 2j1dG1 GLU 907 HG2 0.01 -0.04 0.05 -0.04 2.34 2.31 2j1dG1 GLU 907 HG3 -0.01 0.07 0.08 -0.04 2.34 2.44 2j1dG1 THR 908 H 0.01 0.43 -0.35 -0.55 8.28 7.83 2j1dG1 THR 908 HA 0.04 0.04 0.51 -0.75 4.39 4.23 2j1dG1 THR 908 HB 0.01 0.11 0.17 -0.04 4.32 4.57 2j1dG1 THR 908 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.10 2j1dG1 GLU 909 H 0.07 0.50 -0.11 -0.55 8.60 8.51 2j1dG1 GLU 909 HA 0.09 -0.00 0.49 -0.75 4.29 4.11 2j1dG1 GLU 909 HB2 0.05 -0.00 0.13 -0.04 2.09 2.22 2j1dG1 GLU 909 HB3 0.18 0.11 0.18 -0.04 1.99 2.42 2j1dG1 GLU 909 HG2 -0.07 0.10 -0.14 -0.04 2.34 2.19 2j1dG1 GLU 909 HG3 -0.29 -0.03 -0.16 -0.04 2.34 1.83 2j1dG1 LEU 910 H 0.17 0.51 -0.30 -0.55 8.37 8.20 2j1dG1 LEU 910 HA 0.33 -0.01 0.52 -0.75 4.35 4.44 2j1dG1 LEU 910 HB2 0.15 0.06 0.05 -0.04 1.64 1.86 2j1dG1 LEU 910 HB3 0.10 0.12 0.10 -0.04 1.64 1.92 2j1dG1 LEU 910 HG 0.08 0.01 -0.12 -0.04 1.64 1.57 2j1dG1 LEU 910 HD13 0.11 -0.02 0.00 -0.04 0.93 0.99 2j1dG1 LEU 910 HD23 0.04 0.00 -0.13 -0.04 0.89 0.75 2j1dG1 GLU 911 H 0.09 0.44 -0.19 -0.55 8.60 8.40 2j1dG1 GLU 911 HA 0.04 0.03 0.47 -0.75 4.29 4.08 2j1dG1 GLU 911 HB2 0.06 0.11 0.18 -0.04 2.09 2.40 2j1dG1 GLU 911 HB3 0.04 -0.04 0.02 -0.04 1.99 1.97 2j1dG1 GLU 911 HG2 0.04 0.21 0.11 -0.04 2.34 2.66 2j1dG1 GLU 911 HG3 0.03 -0.05 0.03 -0.04 2.34 2.32 2j1dG1 TYR 912 H 0.16 0.48 -0.10 -0.55 8.29 8.28 2j1dG1 TYR 912 HA -0.05 0.05 0.44 -0.75 4.56 4.24 2j1dG1 TYR 912 HB2 -0.03 -0.02 0.09 -0.04 3.06 3.06 2j1dG1 TYR 912 HB3 -0.09 0.05 0.15 -0.04 2.98 3.05 2j1dG1 TYR 912 HD2 -0.22 0.02 -0.09 -0.04 7.15 6.82 2j1dG1 TYR 912 HE2 -0.31 -0.01 -0.07 -0.04 6.85 6.41 2j1dG1 GLN 913 H 0.10 0.47 -0.25 -0.55 8.47 8.24 2j1dG1 GLN 913 HA -0.21 0.03 0.22 -0.75 4.36 3.64 2j1dG1 GLN 913 HB2 -0.00 0.32 0.16 -0.04 2.15 2.59 2j1dG1 GLN 913 HB3 0.17 -0.04 -0.00 -0.04 2.02 2.11 2j1dG1 GLN 913 HG2 -0.35 -0.07 -0.02 -0.04 2.40 1.92 2j1dG1 GLN 913 HG3 0.04 -0.08 -0.01 -0.04 2.39 2.30 2j1dG1 GLN 913 HE21 0.01 -0.03 -0.10 -0.04 6.97 6.81 2j1dG1 GLN 913 HE22 -0.29 0.03 -0.04 -0.04 7.69 7.35 2j1dG1 LYS 914 H 0.02 0.57 -0.16 -0.55 8.42 8.30 2j1dG1 LYS 914 HA -0.00 -0.02 0.57 -0.75 4.32 4.11 2j1dG1 LYS 914 HB2 0.01 0.14 0.17 -0.04 1.87 2.14 2j1dG1 LYS 914 HB3 -0.01 -0.05 0.00 -0.04 1.79 1.69 2j1dG1 LYS 914 HG2 0.02 -0.06 0.07 -0.04 1.46 1.44 2j1dG1 LYS 914 HG3 0.06 0.01 0.07 -0.04 1.46 1.56 2j1dG1 LYS 914 HD2 0.03 0.00 -0.10 -0.04 1.69 1.59 2j1dG1 LYS 914 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.63 2j1dG1 LYS 914 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 2j1dG1 LYS 914 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 2j1dG1 SER 915 H -0.13 0.37 -0.45 -0.55 8.46 7.71 2j1dG1 SER 915 HA -0.08 0.03 0.47 -0.75 4.49 4.16 2j1dG1 SER 915 HB2 -0.08 -0.11 0.16 -0.04 3.95 3.88 2j1dG1 SER 915 HB3 -0.08 0.07 0.13 -0.04 3.93 4.01 2j1dG1 GLN 916 H -0.13 0.42 -0.75 -0.55 8.47 7.46 2j1dG1 GLN 916 HA -0.16 0.10 0.83 -0.75 4.36 4.38 2j1dG1 GLN 916 HB2 -0.19 0.12 0.01 -0.04 2.15 2.05 2j1dG1 GLN 916 HB3 -0.17 -0.02 -0.01 -0.04 2.02 1.77 2j1dG1 GLN 916 HG2 -0.61 0.20 -0.42 -0.04 2.40 1.53 2j1dG1 GLN 916 HG3 -0.69 -0.14 -0.14 -0.04 2.39 1.38 2j1dG1 GLN 916 HE21 -0.26 -0.09 0.00 -0.04 6.97 6.58 2j1dG1 GLN 916 HE22 -0.85 0.04 -0.07 -0.04 7.69 6.77 2j1dG1 PRO 917 HA -0.04 0.09 0.41 -0.51 4.44 4.40 2j1dG1 PRO 917 HB2 -0.02 0.07 -0.02 -0.04 2.28 2.27 2j1dG1 PRO 917 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.04 2j1dG1 PRO 917 HG2 -0.04 0.01 0.08 -0.04 2.03 2.04 2j1dG1 PRO 917 HG3 -0.03 0.00 0.08 -0.04 2.03 2.04 2j1dG1 PRO 917 HD2 -0.09 0.07 0.21 -0.04 3.68 3.83 2j1dG1 PRO 917 HD3 -0.07 0.13 0.17 -0.04 3.65 3.84 2j1dG1 PRO 918 HA -0.00 0.01 0.49 -0.51 4.44 4.43 2j1dG1 PRO 918 HB2 -0.00 -0.03 0.08 -0.04 2.28 2.28 2j1dG1 PRO 918 HB3 0.00 -0.00 0.09 -0.04 2.02 2.08 2j1dG1 PRO 918 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.08 2j1dG1 PRO 918 HG3 -0.01 0.07 0.14 -0.04 2.03 2.19 2j1dG1 PRO 918 HD2 -0.01 0.03 0.22 -0.04 3.68 3.88 2j1dG1 PRO 918 HD3 -0.02 0.21 0.26 -0.04 3.65 4.06 2j1dG1 GLN 919 H 0.01 0.14 0.26 -0.55 8.47 8.33 2j1dG1 GLN 919 HA 0.00 0.20 0.91 -0.75 4.36 4.72 2j1dG1 GLN 919 HB2 0.01 -0.08 0.08 -0.04 2.15 2.13 2j1dG1 GLN 919 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 2j1dG1 GLN 919 HG2 -0.01 0.17 -0.02 -0.04 2.40 2.50 2j1dG1 GLN 919 HG3 -0.00 -0.06 0.02 -0.04 2.39 2.30 2j1dG1 GLN 919 HE21 -0.01 -0.10 -0.11 -0.04 6.97 6.71 2j1dG1 GLN 919 HE22 -0.02 0.45 -0.26 -0.04 7.69 7.83 2j1dG1 PRO 920 HA 0.01 0.02 0.55 -0.51 4.44 4.52 2j1dG1 PRO 920 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 2j1dG1 PRO 920 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2j1dG1 PRO 920 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 2j1dG1 PRO 920 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2j1dG1 PRO 920 HD2 0.01 0.11 0.25 -0.04 3.68 4.01 2j1dG1 PRO 920 HD3 0.01 0.17 0.14 -0.04 3.65 3.93 2j1dG1 GLY 921 H 0.02 0.13 0.15 -0.55 8.43 8.18 2j1dG1 GLY 921 HA2 0.03 -0.01 0.29 -0.51 4.01 3.80 2j1dG1 GLY 921 HA3 0.03 0.09 0.36 -0.51 4.01 3.97 2j1dG1 ASP 922 H 0.03 0.39 -0.45 -0.55 8.40 7.83 2j1dG1 ASP 922 HA 0.06 0.18 0.84 -0.75 4.63 4.97 2j1dG1 ASP 922 HB2 0.03 0.05 0.01 -0.04 2.71 2.76 2j1dG1 ASP 922 HB3 0.04 0.07 0.25 -0.04 2.70 3.01 2j1dG1 LYS 923 H 0.08 0.68 0.16 -0.55 8.42 8.79 2j1dG1 LYS 923 HA 0.05 0.14 0.79 -0.75 4.32 4.54 2j1dG1 LYS 923 HB2 0.04 0.09 0.06 -0.04 1.87 2.01 2j1dG1 LYS 923 HB3 0.02 -0.03 0.14 -0.04 1.79 1.87 2j1dG1 LYS 923 HG2 0.03 -0.01 -0.23 -0.04 1.46 1.21 2j1dG1 LYS 923 HG3 0.04 0.06 -0.20 -0.04 1.46 1.31 2j1dG1 LYS 923 HD2 0.02 0.05 0.03 -0.04 1.69 1.76 2j1dG1 LYS 923 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2j1dG1 LYS 923 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.87 2j1dG1 LYS 923 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2j1dG1 PHE 924 H 0.20 0.19 -0.15 -0.55 8.34 8.03 2j1dG1 PHE 924 HA 0.01 0.12 0.39 -0.75 4.62 4.39 2j1dG1 PHE 924 HB2 0.02 0.10 0.13 -0.04 3.15 3.36 2j1dG1 PHE 924 HB3 0.02 -0.00 0.10 -0.04 3.06 3.14 2j1dG1 PHE 924 HD2 0.02 0.04 -0.12 -0.04 7.28 7.18 2j1dG1 PHE 924 HE2 0.02 0.02 -0.11 -0.04 7.38 7.26 2j1dG1 PHE 924 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 2j1dG1 VAL 925 H 0.20 0.21 -0.03 -0.55 8.24 8.06 2j1dG1 VAL 925 HA 0.12 0.06 0.35 -0.75 4.13 3.90 2j1dG1 VAL 925 HB 0.06 0.00 0.05 -0.04 2.12 2.19 2j1dG1 VAL 925 HG13 0.04 0.02 -0.09 -0.04 0.97 0.90 2j1dG1 VAL 925 HG23 0.11 0.04 -0.12 -0.04 0.95 0.94 2j1dG1 SER 926 H 0.03 0.08 -0.37 -0.55 8.46 7.66 2j1dG1 SER 926 HA 0.00 0.07 0.41 -0.75 4.49 4.21 2j1dG1 SER 926 HB2 0.01 0.00 0.07 -0.04 3.95 3.99 2j1dG1 SER 926 HB3 0.01 0.08 0.04 -0.04 3.93 4.01 2j1dG1 VAL 927 H -0.07 0.34 -0.29 -0.55 8.24 7.67 2j1dG1 VAL 927 HA -0.04 0.09 0.59 -0.75 4.13 4.03 2j1dG1 VAL 927 HB -0.15 0.08 0.18 -0.04 2.12 2.18 2j1dG1 VAL 927 HG13 -0.10 -0.01 -0.07 -0.04 0.97 0.75 2j1dG1 VAL 927 HG23 -0.03 0.03 -0.00 -0.04 0.95 0.91 2j1dG1 VAL 928 H -0.26 0.78 0.18 -0.55 8.24 8.39 2j1dG1 VAL 928 HA -0.12 0.02 0.41 -0.75 4.13 3.69 2j1dG1 VAL 928 HB -0.29 0.08 0.07 -0.04 2.12 1.94 2j1dG1 VAL 928 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 2j1dG1 VAL 928 HG23 -1.43 0.02 0.05 -0.04 0.95 -0.45 2j1dG1 SER 929 H -0.04 0.41 -0.23 -0.55 8.46 8.05 2j1dG1 SER 929 HA 0.01 0.02 0.52 -0.75 4.49 4.29 2j1dG1 SER 929 HB2 -0.00 0.08 0.07 -0.04 3.95 4.05 2j1dG1 SER 929 HB3 0.00 -0.04 -0.01 -0.04 3.93 3.84 2j1dG1 GLN 930 H -0.00 0.31 -0.19 -0.55 8.47 8.03 2j1dG1 GLN 930 HA -0.01 0.02 0.52 -0.75 4.36 4.14 2j1dG1 GLN 930 HB2 0.00 0.18 0.23 -0.04 2.15 2.52 2j1dG1 GLN 930 HB3 0.03 -0.01 -0.02 -0.04 2.02 1.98 2j1dG1 GLN 930 HG2 0.00 -0.00 0.07 -0.04 2.40 2.43 2j1dG1 GLN 930 HG3 -0.00 -0.06 0.09 -0.04 2.39 2.38 2j1dG1 GLN 930 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.94 2j1dG1 GLN 930 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.62 2j1dG1 PHE 931 H 0.11 0.39 -0.26 -0.55 8.34 8.02 2j1dG1 PHE 931 HA -0.09 0.03 0.48 -0.75 4.62 4.29 2j1dG1 PHE 931 HB2 -0.10 0.07 0.10 -0.04 3.15 3.18 2j1dG1 PHE 931 HB3 -0.12 0.09 0.20 -0.04 3.06 3.19 2j1dG1 PHE 931 HD2 -0.11 0.03 0.00 -0.04 7.28 7.17 2j1dG1 PHE 931 HE2 -0.06 0.01 0.01 -0.04 7.38 7.30 2j1dG1 PHE 931 HZ -0.15 0.03 -0.06 -0.04 7.32 7.09 2j1dG1 ILE 932 H 0.03 0.76 0.05 -0.55 8.25 8.54 2j1dG1 ILE 932 HA -0.30 -0.04 0.41 -0.75 4.18 3.49 2j1dG1 ILE 932 HB -0.01 0.16 0.20 -0.04 1.89 2.21 2j1dG1 ILE 932 HG12 0.01 -0.01 -0.00 -0.04 1.49 1.46 2j1dG1 ILE 932 HG13 -0.04 -0.06 0.04 -0.04 1.21 1.11 2j1dG1 ILE 932 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 2j1dG1 ILE 932 HD13 0.14 -0.00 -0.05 -0.04 0.88 0.93 2j1dG1 THR 933 H -0.06 0.48 -0.35 -0.55 8.28 7.79 2j1dG1 THR 933 HA -0.03 0.00 0.36 -0.75 4.39 3.97 2j1dG1 THR 933 HB -0.04 0.15 0.16 -0.04 4.32 4.54 2j1dG1 THR 933 HG23 -0.05 -0.02 -0.06 -0.04 1.22 1.05 2j1dG1 VAL 934 H -0.11 0.39 -0.10 -0.55 8.24 7.87 2j1dG1 VAL 934 HA 0.08 0.06 0.62 -0.75 4.13 4.14 2j1dG1 VAL 934 HB 0.03 -0.02 0.11 -0.04 2.12 2.20 2j1dG1 VAL 934 HG13 -0.05 0.03 0.17 -0.04 0.97 1.07 2j1dG1 VAL 934 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.78 2j1dG1 ALA 935 H -0.52 0.90 0.12 -0.55 8.40 8.35 2j1dG1 ALA 935 HA -0.56 -0.03 0.41 -0.75 4.34 3.40 2j1dG1 ALA 935 HB3 -1.47 -0.01 0.05 -0.04 1.41 -0.05 2j1dG1 SER 936 H -0.13 0.86 -0.11 -0.55 8.46 8.53 2j1dG1 SER 936 HA 0.09 0.00 0.51 -0.75 4.49 4.34 2j1dG1 SER 936 HB2 -0.02 0.01 0.13 -0.04 3.95 4.02 2j1dG1 SER 936 HB3 0.03 0.09 0.07 -0.04 3.93 4.08 2j1dG1 PHE 937 H 0.17 0.39 -0.18 -0.55 8.34 8.16 2j1dG1 PHE 937 HA 0.01 0.03 0.61 -0.75 4.62 4.53 2j1dG1 PHE 937 HB2 -0.01 0.00 0.16 -0.04 3.15 3.26 2j1dG1 PHE 937 HB3 -0.02 0.20 0.29 -0.04 3.06 3.48 2j1dG1 PHE 937 HD2 0.00 0.03 0.05 -0.04 7.28 7.32 2j1dG1 PHE 937 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.31 2j1dG1 PHE 937 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 2j1dG1 SER 938 H 0.10 0.71 0.01 -0.55 8.46 8.73 2j1dG1 SER 938 HA -0.42 0.02 0.42 -0.75 4.49 3.75 2j1dG1 SER 938 HB2 0.15 0.09 0.12 -0.04 3.95 4.27 2j1dG1 SER 938 HB3 0.36 0.04 0.13 -0.04 3.93 4.43 2j1dG1 PHE 939 H 0.28 0.60 -0.12 -0.55 8.34 8.55 2j1dG1 PHE 939 HA 0.01 0.01 0.51 -0.75 4.62 4.40 2j1dG1 PHE 939 HB2 0.30 0.05 0.11 -0.04 3.15 3.57 2j1dG1 PHE 939 HB3 0.11 0.08 0.10 -0.04 3.06 3.31 2j1dG1 PHE 939 HD2 0.04 0.02 -0.04 -0.04 7.28 7.26 2j1dG1 PHE 939 HE2 0.03 -0.01 0.00 -0.04 7.38 7.36 2j1dG1 PHE 939 HZ 0.04 0.07 0.04 -0.04 7.32 7.42 2j1dG1 SER 940 H 0.04 0.45 -0.22 -0.55 8.46 8.19 2j1dG1 SER 940 HA -0.15 -0.00 0.50 -0.75 4.49 4.09 2j1dG1 SER 940 HB2 0.02 0.05 0.18 -0.04 3.95 4.16 2j1dG1 SER 940 HB3 -0.04 0.15 0.23 -0.04 3.93 4.24 2j1dG1 ASP 941 H -0.24 0.48 -0.26 -0.55 8.40 7.84 2j1dG1 ASP 941 HA -0.15 0.01 0.51 -0.75 4.63 4.25 2j1dG1 ASP 941 HB2 -0.32 0.01 0.11 -0.04 2.71 2.46 2j1dG1 ASP 941 HB3 -0.37 0.19 0.19 -0.04 2.70 2.67 2j1dG1 VAL 942 H -0.19 0.51 -0.02 -0.55 8.24 7.99 2j1dG1 VAL 942 HA -0.13 -0.01 0.52 -0.75 4.13 3.75 2j1dG1 VAL 942 HB -0.21 0.12 0.25 -0.04 2.12 2.24 2j1dG1 VAL 942 HG13 -0.11 -0.02 -0.16 -0.04 0.97 0.64 2j1dG1 VAL 942 HG23 -0.07 0.02 0.09 -0.04 0.95 0.94 2j1dG1 GLU 943 H -0.46 0.72 -0.14 -0.55 8.60 8.17 2j1dG1 GLU 943 HA -0.26 -0.03 0.46 -0.75 4.29 3.71 2j1dG1 GLU 943 HB2 -0.41 0.18 0.20 -0.04 2.09 2.02 2j1dG1 GLU 943 HB3 -0.20 -0.02 -0.03 -0.04 1.99 1.70 2j1dG1 GLU 943 HG2 -0.24 -0.07 0.07 -0.04 2.34 2.05 2j1dG1 GLU 943 HG3 -0.98 0.02 0.03 -0.04 2.34 1.37 2j1dG1 ASP 944 H -0.16 0.35 -0.38 -0.55 8.40 7.67 2j1dG1 ASP 944 HA -0.08 0.05 0.65 -0.75 4.63 4.50 2j1dG1 ASP 944 HB2 -0.09 0.15 0.26 -0.04 2.71 2.99 2j1dG1 ASP 944 HB3 -0.06 -0.06 -0.01 -0.04 2.70 2.54 2j1dG1 LEU 945 H -0.10 0.66 0.13 -0.55 8.37 8.52 2j1dG1 LEU 945 HA -0.05 0.02 0.52 -0.75 4.35 4.09 2j1dG1 LEU 945 HB2 -0.08 0.10 0.15 -0.04 1.64 1.77 2j1dG1 LEU 945 HB3 -0.06 -0.05 0.03 -0.04 1.64 1.52 2j1dG1 LEU 945 HG -0.08 0.20 0.10 -0.04 1.64 1.82 2j1dG1 LEU 945 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.77 2j1dG1 LEU 945 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.80 2j1dG1 LEU 946 H -0.09 0.50 -0.32 -0.55 8.37 7.91 2j1dG1 LEU 946 HA -0.04 0.01 0.54 -0.75 4.35 4.11 2j1dG1 LEU 946 HB2 -0.07 0.05 0.08 -0.04 1.64 1.66 2j1dG1 LEU 946 HB3 -0.08 0.10 0.12 -0.04 1.64 1.73 2j1dG1 LEU 946 HG -0.03 -0.01 -0.18 -0.04 1.64 1.38 2j1dG1 LEU 946 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.86 2j1dG1 LEU 946 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 2j1dG1 ALA 947 H -0.06 0.48 -0.11 -0.55 8.40 8.17 2j1dG1 ALA 947 HA -0.02 0.00 0.45 -0.75 4.34 4.02 2j1dG1 ALA 947 HB3 -0.04 0.04 0.18 -0.04 1.41 1.55 2j1dG1 GLU 948 H -0.04 0.54 -0.19 -0.55 8.60 8.37 2j1dG1 GLU 948 HA -0.02 0.05 0.47 -0.75 4.29 4.03 2j1dG1 GLU 948 HB2 -0.03 -0.04 0.08 -0.04 2.09 2.06 2j1dG1 GLU 948 HB3 -0.03 0.11 0.12 -0.04 1.99 2.14 2j1dG1 GLU 948 HG2 -0.04 0.10 0.15 -0.04 2.34 2.51 2j1dG1 GLU 948 HG3 -0.02 -0.01 -0.31 -0.04 2.34 1.96 2j1dG1 ALA 949 H -0.02 0.47 -0.17 -0.55 8.40 8.14 2j1dG1 ALA 949 HA 0.02 0.01 0.51 -0.75 4.34 4.12 2j1dG1 ALA 949 HB3 -0.01 0.02 0.17 -0.04 1.41 1.55 2j1dG1 LYS 950 H 0.01 0.58 -0.14 -0.55 8.42 8.32 2j1dG1 LYS 950 HA 0.11 -0.02 0.50 -0.75 4.32 4.16 2j1dG1 LYS 950 HB2 0.02 0.19 0.11 -0.04 1.87 2.15 2j1dG1 LYS 950 HB3 0.05 -0.06 0.05 -0.04 1.79 1.79 2j1dG1 LYS 950 HG2 0.01 -0.10 0.05 -0.04 1.46 1.38 2j1dG1 LYS 950 HG3 -0.00 0.27 0.10 -0.04 1.46 1.79 2j1dG1 LYS 950 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 2j1dG1 LYS 950 HD3 0.02 -0.05 0.02 -0.04 1.68 1.64 2j1dG1 LYS 950 HE2 -0.01 -0.06 -0.00 -0.04 2.99 2.88 2j1dG1 LYS 950 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.92 2j1dG1 ASP 951 H 0.02 0.32 -0.36 -0.55 8.40 7.82 2j1dG1 ASP 951 HA 0.01 0.04 0.58 -0.75 4.63 4.50 2j1dG1 ASP 951 HB2 -0.01 0.11 0.25 -0.04 2.71 3.02 2j1dG1 ASP 951 HB3 -0.03 0.00 -0.02 -0.04 2.70 2.60 2j1dG1 LEU 952 H 0.01 0.55 0.00 -0.55 8.37 8.39 2j1dG1 LEU 952 HA -0.08 0.04 0.45 -0.75 4.35 4.01 2j1dG1 LEU 952 HB2 0.04 0.11 0.19 -0.04 1.64 1.94 2j1dG1 LEU 952 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.53 2j1dG1 LEU 952 HG -0.04 0.06 0.10 -0.04 1.64 1.72 2j1dG1 LEU 952 HD13 -0.02 0.00 0.03 -0.04 0.93 0.90 2j1dG1 LEU 952 HD23 -0.14 -0.01 0.01 -0.04 0.89 0.71 2j1dG1 PHE 953 H 0.20 0.53 -0.19 -0.55 8.34 8.33 2j1dG1 PHE 953 HA 0.04 0.02 0.51 -0.75 4.62 4.44 2j1dG1 PHE 953 HB2 0.08 0.09 0.13 -0.04 3.15 3.40 2j1dG1 PHE 953 HB3 -0.01 0.09 0.15 -0.04 3.06 3.25 2j1dG1 PHE 953 HD2 0.00 0.05 0.01 -0.04 7.28 7.30 2j1dG1 PHE 953 HE2 -0.33 0.04 -0.01 -0.04 7.38 7.03 2j1dG1 PHE 953 HZ -0.16 -0.06 -0.48 -0.04 7.32 6.58 2j1dG1 THR 954 H 0.04 0.51 -0.21 -0.55 8.28 8.07 2j1dG1 THR 954 HA -0.27 -0.07 0.48 -0.75 4.39 3.78 2j1dG1 THR 954 HB -0.03 0.23 0.20 -0.04 4.32 4.68 2j1dG1 THR 954 HG23 -0.05 -0.03 -0.02 -0.04 1.22 1.08 2j1dG1 LYS 955 H -0.07 0.41 -0.27 -0.55 8.42 7.93 2j1dG1 LYS 955 HA -0.01 0.03 0.53 -0.75 4.32 4.12 2j1dG1 LYS 955 HB2 -0.16 0.10 0.18 -0.04 1.87 1.94 2j1dG1 LYS 955 HB3 -0.23 -0.01 -0.01 -0.04 1.79 1.50 2j1dG1 LYS 955 HG2 -0.10 -0.02 0.03 -0.04 1.46 1.33 2j1dG1 LYS 955 HG3 -0.07 -0.03 0.00 -0.04 1.46 1.33 2j1dG1 LYS 955 HD2 -0.12 0.05 -0.17 -0.04 1.69 1.41 2j1dG1 LYS 955 HD3 -0.25 -0.01 -0.02 -0.04 1.68 1.36 2j1dG1 LYS 955 HE2 -0.10 -0.01 -0.02 -0.04 2.99 2.82 2j1dG1 LYS 955 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.84 2j1dG1 ALA 956 H -0.04 0.49 -0.12 -0.55 8.40 8.19 2j1dG1 ALA 956 HA 0.44 0.07 0.47 -0.75 4.34 4.57 2j1dG1 ALA 956 HB3 0.22 0.03 0.14 -0.04 1.41 1.76 2j1dG1 VAL 957 H -0.45 0.65 -0.09 -0.55 8.24 7.79 2j1dG1 VAL 957 HA -0.63 -0.01 0.40 -0.75 4.13 3.14 2j1dG1 VAL 957 HB -0.51 0.08 0.11 -0.04 2.12 1.76 2j1dG1 VAL 957 HG13 -0.25 0.00 -0.36 -0.04 0.97 0.32 2j1dG1 VAL 957 HG23 -1.67 0.04 -0.04 -0.04 0.95 -0.77 2j1dG1 LYS 958 H -0.09 0.46 -0.15 -0.55 8.42 8.09 2j1dG1 LYS 958 HA -0.01 0.09 0.44 -0.75 4.32 4.08 2j1dG1 LYS 958 HB2 0.03 0.12 0.13 -0.04 1.87 2.12 2j1dG1 LYS 958 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 2j1dG1 LYS 958 HG2 -0.03 -0.05 0.09 -0.04 1.46 1.44 2j1dG1 LYS 958 HG3 -0.06 -0.00 0.14 -0.04 1.46 1.49 2j1dG1 LYS 958 HD2 -0.02 0.06 0.02 -0.04 1.69 1.71 2j1dG1 LYS 958 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 2j1dG1 LYS 958 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.93 2j1dG1 LYS 958 HE3 -0.05 -0.06 0.06 -0.04 2.99 2.90 2j1dG1 HIS 959 H 0.19 0.36 -0.41 -0.55 8.41 8.00 2j1dG1 HIS 959 HA -0.16 0.01 0.40 -0.75 4.63 4.13 2j1dG1 HIS 959 HB2 0.14 0.17 0.20 -0.04 3.26 3.73 2j1dG1 HIS 959 HB3 -0.13 0.08 0.10 -0.04 3.20 3.21 2j1dG1 HIS 959 HD2 -1.11 0.01 -0.04 -0.04 6.97 5.79 2j1dG1 HIS 959 HE1 -0.50 -0.05 0.06 -0.04 7.75 7.21 2j1dG1 PHE 960 H 0.25 0.34 -0.47 -0.55 8.34 7.91 2j1dG1 PHE 960 HA -0.07 0.20 0.87 -0.75 4.62 4.87 2j1dG1 PHE 960 HB2 0.31 0.04 0.10 -0.04 3.15 3.57 2j1dG1 PHE 960 HB3 0.07 -0.15 0.21 -0.04 3.06 3.15 2j1dG1 PHE 960 HD2 0.25 0.17 0.03 -0.04 7.28 7.68 2j1dG1 PHE 960 HE2 0.17 -0.06 -0.13 -0.04 7.38 7.32 2j1dG1 PHE 960 HZ 0.11 0.27 0.02 -0.04 7.32 7.68 2j1dG1 GLY 961 H 0.01 0.51 -0.25 -0.55 8.43 8.16 2j1dG1 GLY 961 HA2 -0.00 0.07 0.29 -0.51 4.01 3.85 2j1dG1 GLY 961 HA3 0.01 -0.01 0.24 -0.51 4.01 3.74 2j1dG1 GLU 962 H 0.09 0.38 -0.16 -0.55 8.60 8.36 2j1dG1 GLU 962 HA 0.04 0.10 0.73 -0.75 4.29 4.41 2j1dG1 GLU 962 HB2 0.04 0.05 -0.08 -0.04 2.09 2.06 2j1dG1 GLU 962 HB3 0.05 -0.06 -0.02 -0.04 1.99 1.91 2j1dG1 GLU 962 HG2 0.22 0.14 -0.17 -0.04 2.34 2.48 2j1dG1 GLU 962 HG3 0.35 -0.05 -0.03 -0.04 2.34 2.56 2j1dG1 GLU 963 H 0.01 0.12 0.06 -0.55 8.60 8.24 2j1dG1 GLU 963 HA -0.02 0.13 0.56 -0.75 4.29 4.22 2j1dG1 GLU 963 HB2 0.00 -0.07 0.12 -0.04 2.09 2.10 2j1dG1 GLU 963 HB3 -0.00 0.08 -0.00 -0.04 1.99 2.02 2j1dG1 GLU 963 HG2 0.00 0.02 -0.05 -0.04 2.34 2.27 2j1dG1 GLU 963 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 2j1dG1 ALA 964 H -0.04 0.20 0.16 -0.55 8.40 8.17 2j1dG1 ALA 964 HA -0.11 0.03 0.48 -0.75 4.34 3.99 2j1dG1 ALA 964 HB3 -0.06 0.03 0.12 -0.04 1.41 1.47 2j1dG1 GLY 965 H -0.01 0.17 0.15 -0.55 8.43 8.18 2j1dG1 GLY 965 HA2 0.03 0.01 0.40 -0.51 4.01 3.94 2j1dG1 GLY 965 HA3 0.01 0.20 0.74 -0.51 4.01 4.45 2j1dG1 LYS 966 H 0.00 0.37 -0.56 -0.55 8.42 7.68 2j1dG1 LYS 966 HA 0.02 0.12 0.42 -0.75 4.32 4.13 2j1dG1 LYS 966 HB2 0.01 0.07 0.02 -0.04 1.87 1.94 2j1dG1 LYS 966 HB3 0.02 -0.03 0.13 -0.04 1.79 1.87 2j1dG1 LYS 966 HG2 0.01 0.01 -0.07 -0.04 1.46 1.37 2j1dG1 LYS 966 HG3 0.01 0.05 -0.11 -0.04 1.46 1.37 2j1dG1 LYS 966 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2j1dG1 LYS 966 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2j1dG1 LYS 966 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 2j1dG1 LYS 966 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 2j1dG1 ILE 967 H 0.04 0.15 -0.27 -0.55 8.25 7.62 2j1dG1 ILE 967 HA 0.08 0.10 0.77 -0.75 4.18 4.37 2j1dG1 ILE 967 HB 0.06 0.07 -0.16 -0.04 1.89 1.82 2j1dG1 ILE 967 HG12 0.21 0.03 -0.09 -0.04 1.49 1.59 2j1dG1 ILE 967 HG13 0.11 -0.03 0.11 -0.04 1.21 1.35 2j1dG1 ILE 967 HG23 -0.03 0.03 -0.09 -0.04 0.93 0.79 2j1dG1 ILE 967 HD13 0.18 0.01 -0.08 -0.04 0.88 0.94 2j1dG1 GLN 968 H 0.12 0.12 0.16 -0.55 8.47 8.32 2j1dG1 GLN 968 HA 0.15 0.26 0.80 -0.75 4.36 4.82 2j1dG1 GLN 968 HB2 0.07 -0.07 0.12 -0.04 2.15 2.22 2j1dG1 GLN 968 HB3 0.02 -0.01 0.19 -0.04 2.02 2.18 2j1dG1 GLN 968 HG2 0.06 0.03 -0.05 -0.04 2.40 2.40 2j1dG1 GLN 968 HG3 0.04 -0.02 0.04 -0.04 2.39 2.41 2j1dG1 GLN 968 HE21 0.05 0.06 -0.04 -0.04 6.97 6.99 2j1dG1 GLN 968 HE22 0.05 0.04 -0.09 -0.04 7.69 7.64 2j1dG1 PRO 969 HA 0.09 0.01 0.47 -0.51 4.44 4.50 2j1dG1 PRO 969 HB2 0.01 0.19 0.14 -0.04 2.28 2.57 2j1dG1 PRO 969 HB3 0.17 0.07 0.10 -0.04 2.02 2.31 2j1dG1 PRO 969 HG2 -0.35 0.06 0.10 -0.04 2.03 1.80 2j1dG1 PRO 969 HG3 -1.40 0.07 0.11 -0.04 2.03 0.77 2j1dG1 PRO 969 HD2 -0.12 0.04 0.27 -0.04 3.68 3.82 2j1dG1 PRO 969 HD3 -0.33 0.19 0.27 -0.04 3.65 3.74 2j1dG1 ASP 970 H 0.07 0.12 -0.03 -0.55 8.40 8.00 2j1dG1 ASP 970 HA 0.13 0.38 0.44 -0.75 4.63 4.82 2j1dG1 ASP 970 HB2 0.06 0.01 -0.05 -0.04 2.71 2.68 2j1dG1 ASP 970 HB3 0.05 0.13 -0.05 -0.04 2.70 2.79 2j1dG1 GLU 971 H 0.12 0.09 -0.41 -0.55 8.60 7.85 2j1dG1 GLU 971 HA 0.07 0.15 0.59 -0.75 4.29 4.34 2j1dG1 GLU 971 HB2 0.07 -0.06 0.09 -0.04 2.09 2.16 2j1dG1 GLU 971 HB3 0.11 0.02 0.13 -0.04 1.99 2.22 2j1dG1 GLU 971 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.26 2j1dG1 GLU 971 HG3 0.04 0.03 0.03 -0.04 2.34 2.40 2j1dG1 PHE 972 H 0.25 0.59 0.12 -0.55 8.34 8.74 2j1dG1 PHE 972 HA -0.07 0.03 0.39 -0.75 4.62 4.21 2j1dG1 PHE 972 HB2 0.04 0.02 -0.03 -0.04 3.15 3.14 2j1dG1 PHE 972 HB3 -0.15 -0.04 0.09 -0.04 3.06 2.93 2j1dG1 PHE 972 HD2 -0.76 -0.03 -0.09 -0.04 7.28 6.35 2j1dG1 PHE 972 HE2 0.00 0.04 -0.07 -0.04 7.38 7.31 2j1dG1 PHE 972 HZ 0.29 0.22 -0.15 -0.04 7.32 7.64 2j1dG1 PHE 973 H 0.17 0.54 0.01 -0.55 8.34 8.50 2j1dG1 PHE 973 HA 0.28 0.00 0.46 -0.75 4.62 4.62 2j1dG1 PHE 973 HB2 0.15 0.24 -0.19 -0.04 3.15 3.32 2j1dG1 PHE 973 HB3 0.13 0.01 0.02 -0.04 3.06 3.18 2j1dG1 PHE 973 HD2 0.14 0.04 -0.05 -0.04 7.28 7.36 2j1dG1 PHE 973 HE2 0.16 0.06 -0.14 -0.04 7.38 7.42 2j1dG1 PHE 973 HZ 0.38 0.04 -0.12 -0.04 7.32 7.57 2j1dG1 GLY 974 H 0.15 0.20 -0.74 -0.55 8.43 7.50 2j1dG1 GLY 974 HA2 0.10 -0.01 0.54 -0.51 4.01 4.13 2j1dG1 GLY 974 HA3 0.07 0.21 0.34 -0.51 4.01 4.12 2j1dG1 ILE 975 H -0.09 0.50 -0.16 -0.55 8.25 7.96 2j1dG1 ILE 975 HA -0.12 0.03 0.54 -0.75 4.18 3.88 2j1dG1 ILE 975 HB -0.60 0.23 0.21 -0.04 1.89 1.69 2j1dG1 ILE 975 HG12 -0.16 -0.07 0.04 -0.04 1.49 1.26 2j1dG1 ILE 975 HG13 -0.13 0.17 0.10 -0.04 1.21 1.31 2j1dG1 ILE 975 HG23 -0.52 -0.06 -0.24 -0.04 0.93 0.07 2j1dG1 ILE 975 HD13 -0.19 -0.04 -0.01 -0.04 0.88 0.60 2j1dG1 PHE 976 H -0.16 0.31 -0.12 -0.55 8.34 7.81 2j1dG1 PHE 976 HA 0.03 0.02 0.29 -0.75 4.62 4.20 2j1dG1 PHE 976 HB2 0.05 0.09 0.12 -0.04 3.15 3.37 2j1dG1 PHE 976 HB3 0.04 -0.03 0.02 -0.04 3.06 3.05 2j1dG1 PHE 976 HD2 -0.24 -0.01 -0.01 -0.04 7.28 6.97 2j1dG1 PHE 976 HE2 -1.15 0.00 -0.04 -0.04 7.38 6.16 2j1dG1 PHE 976 HZ -1.61 0.06 -0.01 -0.04 7.32 5.73 2j1dG1 ASP 977 H 0.17 0.54 -0.23 -0.55 8.40 8.33 2j1dG1 ASP 977 HA 0.11 -0.00 0.39 -0.75 4.63 4.37 2j1dG1 ASP 977 HB2 0.12 0.07 -0.05 -0.04 2.71 2.80 2j1dG1 ASP 977 HB3 0.10 0.06 0.15 -0.04 2.70 2.96 2j1dG1 GLN 978 H 0.07 0.59 -0.12 -0.55 8.47 8.46 2j1dG1 GLN 978 HA 0.04 0.02 0.50 -0.75 4.36 4.16 2j1dG1 GLN 978 HB2 0.03 0.22 0.22 -0.04 2.15 2.58 2j1dG1 GLN 978 HB3 0.04 -0.06 -0.01 -0.04 2.02 1.95 2j1dG1 GLN 978 HG2 0.02 -0.06 0.07 -0.04 2.40 2.39 2j1dG1 GLN 978 HG3 0.03 0.03 0.09 -0.04 2.39 2.50 2j1dG1 GLN 978 HE21 0.00 -0.06 -0.03 -0.04 6.97 6.84 2j1dG1 GLN 978 HE22 0.02 0.06 -0.02 -0.04 7.69 7.71 2j1dG1 PHE 979 H 0.18 0.46 -0.25 -0.55 8.34 8.18 2j1dG1 PHE 979 HA -0.02 0.02 0.43 -0.75 4.62 4.30 2j1dG1 PHE 979 HB2 -0.05 0.06 0.03 -0.04 3.15 3.14 2j1dG1 PHE 979 HB3 0.03 0.15 0.12 -0.04 3.06 3.32 2j1dG1 PHE 979 HD2 0.03 0.03 -0.08 -0.04 7.28 7.22 2j1dG1 PHE 979 HE2 0.01 0.00 -0.01 -0.04 7.38 7.35 2j1dG1 PHE 979 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 2j1dG1 LEU 980 H 0.10 0.59 -0.10 -0.55 8.37 8.42 2j1dG1 LEU 980 HA -0.20 -0.04 0.43 -0.75 4.35 3.79 2j1dG1 LEU 980 HB2 0.03 0.13 0.15 -0.04 1.64 1.90 2j1dG1 LEU 980 HB3 -0.02 -0.04 0.00 -0.04 1.64 1.54 2j1dG1 LEU 980 HG 0.13 0.22 0.06 -0.04 1.64 2.02 2j1dG1 LEU 980 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.91 2j1dG1 LEU 980 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 2j1dG1 GLN 981 H -0.01 0.63 -0.11 -0.55 8.47 8.44 2j1dG1 GLN 981 HA -0.04 0.01 0.59 -0.75 4.36 4.17 2j1dG1 GLN 981 HB2 0.00 0.12 0.23 -0.04 2.15 2.47 2j1dG1 GLN 981 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.95 2j1dG1 GLN 981 HG2 -0.00 -0.05 0.06 -0.04 2.40 2.37 2j1dG1 GLN 981 HG3 0.00 -0.00 0.07 -0.04 2.39 2.41 2j1dG1 GLN 981 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 2j1dG1 GLN 981 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.63 2j1dG1 ALA 982 H -0.09 0.46 -0.32 -0.55 8.40 7.91 2j1dG1 ALA 982 HA -0.06 0.02 0.45 -0.75 4.34 4.00 2j1dG1 ALA 982 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 2j1dG1 VAL 983 H -0.39 0.80 0.12 -0.55 8.24 8.22 2j1dG1 VAL 983 HA -0.25 -0.03 0.48 -0.75 4.13 3.58 2j1dG1 VAL 983 HB -0.38 0.06 0.14 -0.04 2.12 1.90 2j1dG1 VAL 983 HG13 -0.16 -0.01 -0.10 -0.04 0.97 0.65 2j1dG1 VAL 983 HG23 -1.01 0.03 0.01 -0.04 0.95 -0.06 2j1dG1 SER 984 H -0.14 0.63 -0.20 -0.55 8.46 8.21 2j1dG1 SER 984 HA -0.06 -0.00 0.54 -0.75 4.49 4.21 2j1dG1 SER 984 HB2 -0.05 -0.01 0.12 -0.04 3.95 3.97 2j1dG1 SER 984 HB3 -0.06 0.15 0.21 -0.04 3.93 4.19 2j1dG1 GLU 985 H -0.07 0.56 -0.11 -0.55 8.60 8.44 2j1dG1 GLU 985 HA -0.02 0.01 0.53 -0.75 4.29 4.06 2j1dG1 GLU 985 HB2 -0.05 0.10 0.23 -0.04 2.09 2.33 2j1dG1 GLU 985 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.93 2j1dG1 GLU 985 HG2 -0.01 -0.07 0.07 -0.04 2.34 2.30 2j1dG1 GLU 985 HG3 -0.02 0.06 0.13 -0.04 2.34 2.46 2j1dG1 ALA 986 H -0.13 0.64 -0.11 -0.55 8.40 8.25 2j1dG1 ALA 986 HA -0.22 -0.01 0.43 -0.75 4.34 3.79 2j1dG1 ALA 986 HB3 -0.35 0.01 0.03 -0.04 1.41 1.05 2j1dG1 LYS 987 H -0.07 0.61 -0.13 -0.55 8.42 8.28 2j1dG1 LYS 987 HA -0.01 -0.01 0.39 -0.75 4.32 3.95 2j1dG1 LYS 987 HB2 -0.04 0.16 0.25 -0.04 1.87 2.20 2j1dG1 LYS 987 HB3 -0.02 -0.03 -0.05 -0.04 1.79 1.66 2j1dG1 LYS 987 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.42 2j1dG1 LYS 987 HG3 -0.04 0.00 0.08 -0.04 1.46 1.46 2j1dG1 LYS 987 HD2 -0.05 -0.00 -0.06 -0.04 1.69 1.54 2j1dG1 LYS 987 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 2j1dG1 LYS 987 HE2 -0.02 0.01 0.04 -0.04 2.99 2.98 2j1dG1 LYS 987 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.93 2j1dG1 GLN 988 H -0.00 0.46 -0.22 -0.55 8.47 8.16 2j1dG1 GLN 988 HA 0.01 0.02 0.45 -0.75 4.36 4.09 2j1dG1 GLN 988 HB2 0.00 0.07 0.15 -0.04 2.15 2.33 2j1dG1 GLN 988 HB3 0.02 0.10 0.21 -0.04 2.02 2.31 2j1dG1 GLN 988 HG2 0.01 0.01 0.00 -0.04 2.40 2.38 2j1dG1 GLN 988 HG3 0.02 -0.05 -0.15 -0.04 2.39 2.16 2j1dG1 GLN 988 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 2j1dG1 GLN 988 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 2j1dG1 GLU 989 H 0.06 0.61 0.06 -0.55 8.60 8.78 2j1dG1 GLU 989 HA 0.05 -0.02 0.36 -0.75 4.29 3.92 2j1dG1 GLU 989 HB2 0.32 0.07 0.20 -0.04 2.09 2.65 2j1dG1 GLU 989 HB3 0.11 -0.04 0.06 -0.04 1.99 2.09 2j1dG1 GLU 989 HG2 0.06 -0.06 0.07 -0.04 2.34 2.38 2j1dG1 GLU 989 HG3 0.08 0.15 0.15 -0.04 2.34 2.67 2j1dG1 ASN 990 H 0.14 0.72 -0.18 -0.55 8.53 8.66 2j1dG1 ASN 990 HA 0.07 -0.04 0.52 -0.75 4.76 4.56 2j1dG1 ASN 990 HB2 0.07 0.22 0.16 -0.04 2.88 3.29 2j1dG1 ASN 990 HB3 0.05 -0.06 -0.03 -0.04 2.79 2.71 2j1dG1 ASN 990 HD21 0.12 0.21 0.09 -0.04 7.03 7.41 2j1dG1 ASN 990 HD22 0.06 -0.02 -0.06 -0.04 7.74 7.68 2j1dG1 GLU 991 H 0.03 0.54 -0.08 -0.55 8.60 8.55 2j1dG1 GLU 991 HA 0.02 -0.04 0.44 -0.75 4.29 3.95 2j1dG1 GLU 991 HB2 0.01 0.19 0.25 -0.04 2.09 2.50 2j1dG1 GLU 991 HB3 0.01 0.07 0.17 -0.04 1.99 2.20 2j1dG1 GLU 991 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 2j1dG1 GLU 991 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 2j1dG1 ASN 992 H 0.02 0.55 -0.16 -0.55 8.53 8.39 2j1dG1 ASN 992 HA 0.01 0.03 0.54 -0.75 4.76 4.59 2j1dG1 ASN 992 HB2 0.01 0.13 0.07 -0.04 2.88 3.04 2j1dG1 ASN 992 HB3 0.01 -0.05 0.05 -0.04 2.79 2.75 2j1dG1 ASN 992 HD21 0.01 -0.04 -0.11 -0.04 7.03 6.86 2j1dG1 ASN 992 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.66 2j1dG1 MET 993 H 0.01 0.44 -0.18 -0.55 8.47 8.20 2j1dG1 MET 993 HA -0.00 0.03 0.64 -0.75 4.52 4.43 2j1dG1 MET 993 HB2 0.01 0.22 0.26 -0.04 2.15 2.60 2j1dG1 MET 993 HB3 0.00 -0.08 0.02 -0.04 2.03 1.93 2j1dG1 MET 993 HG2 -0.01 0.04 0.06 -0.04 2.63 2.68 2j1dG1 MET 993 HG3 -0.03 -0.01 0.03 -0.04 2.56 2.52 2j1dG1 MET 993 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 2j1dG1 ARG 994 H 0.01 0.66 0.04 -0.55 8.46 8.62 2j1dG1 ARG 994 HA 0.01 0.01 0.34 -0.75 4.34 3.94 2j1dG1 ARG 994 HB2 0.01 0.08 0.12 -0.04 1.90 2.08 2j1dG1 ARG 994 HB3 0.01 0.11 0.08 -0.04 1.80 1.97 2j1dG1 ARG 994 HG2 0.01 -0.06 -0.00 -0.04 1.67 1.58 2j1dG1 ARG 994 HG3 0.01 -0.00 0.03 -0.04 1.67 1.66 2j1dG1 ARG 994 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 2j1dG1 ARG 994 HD3 0.01 0.02 -0.00 -0.04 3.22 3.20 2j1dG1 LYS 995 H 0.01 0.37 -0.45 -0.55 8.42 7.78 2j1dG1 LYS 995 HA 0.00 0.02 0.54 -0.75 4.32 4.14 2j1dG1 LYS 995 HB2 0.00 0.13 0.11 -0.04 1.87 2.07 2j1dG1 LYS 995 HB3 0.00 -0.05 0.10 -0.04 1.79 1.80 2j1dG1 LYS 995 HG2 0.00 -0.05 0.03 -0.04 1.46 1.40 2j1dG1 LYS 995 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 2j1dG1 LYS 995 HD2 0.01 0.13 -0.02 -0.04 1.69 1.76 2j1dG1 LYS 995 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 2j1dG1 LYS 995 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.91 2j1dG1 LYS 995 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 2j1dG1 LYS 996 H 0.00 0.46 -0.24 -0.55 8.42 8.09 2j1dG1 LYS 996 HA 0.00 0.08 0.82 -0.75 4.32 4.47 2j1dG1 LYS 996 HB2 0.00 0.15 0.16 -0.04 1.87 2.14 2j1dG1 LYS 996 HB3 -0.00 -0.07 0.09 -0.04 1.79 1.77 2j1dG1 LYS 996 HG2 0.00 0.30 0.20 -0.04 1.46 1.92 2j1dG1 LYS 996 HG3 -0.00 -0.04 0.09 -0.04 1.46 1.47 2j1dG1 LYS 996 HD2 -0.00 -0.04 0.05 -0.04 1.69 1.66 2j1dG1 LYS 996 HD3 0.00 -0.03 0.05 -0.04 1.68 1.66 2j1dG1 LYS 996 HE2 0.00 0.05 0.01 -0.04 2.99 3.01 2j1dG1 LYS 996 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 2j1dG1 LYS 997 H 0.00 0.46 -0.14 -0.55 8.42 8.18 2j1dG1 LYS 997 HA 0.00 0.04 0.47 -0.75 4.32 4.08 2j1dG1 LYS 997 HB2 0.01 0.12 0.11 -0.04 1.87 2.06 2j1dG1 LYS 997 HB3 0.01 -0.03 0.15 -0.04 1.79 1.88 2j1dG1 LYS 997 HG2 0.00 -0.05 -0.07 -0.04 1.46 1.30 2j1dG1 LYS 997 HG3 0.00 0.16 -0.03 -0.04 1.46 1.56 2j1dG1 LYS 997 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 2j1dG1 LYS 997 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2j1dG1 LYS 997 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 2j1dG1 LYS 997 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 2j1dG1 GLU 998 H 0.00 0.07 -0.44 -0.55 8.60 7.69 2j1dG1 GLU 998 HA 0.00 0.16 0.77 -0.75 4.29 4.47 2j1dG1 GLU 998 HB2 0.00 0.03 0.03 -0.04 2.09 2.11 2j1dG1 GLU 998 HB3 0.00 -0.02 0.07 -0.04 1.99 2.01 2j1dG1 GLU 998 HG2 0.00 0.05 -0.18 -0.04 2.34 2.17 2j1dG1 GLU 998 HG3 0.00 0.09 -0.01 -0.04 2.34 2.39 2j1dG1 GLU 999 H 0.00 0.31 -0.09 -0.55 8.60 8.27 2j1dG1 GLU 999 HA 0.00 0.05 0.59 -0.75 4.29 4.18 2j1dG1 GLU 999 HB2 0.00 0.05 0.24 -0.04 2.09 2.34 2j1dG1 GLU 999 HB3 0.00 0.09 0.34 -0.04 1.99 2.37 2j1dG1 GLU 999 HG2 0.00 -0.01 -0.26 -0.04 2.34 2.04 2j1dG1 GLU 999 HG3 0.00 -0.05 0.06 -0.04 2.34 2.31 2j1dG1 GLU 1000 H 0.00 0.47 -0.12 -0.55 8.60 8.40 2j1dG1 GLU 1000 HA 0.00 0.10 0.82 -0.75 4.29 4.46 2j1dG1 GLU 1000 HB2 0.00 0.11 0.06 -0.04 2.09 2.22 2j1dG1 GLU 1000 HB3 0.00 -0.04 0.12 -0.04 1.99 2.03 2j1dG1 GLU 1000 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 2j1dG1 GLU 1000 HG3 0.00 0.02 -0.03 -0.04 2.34 2.29 2j1dG1 GLU 1001 H 0.00 0.13 -0.49 -0.55 8.60 7.70 2j1dG1 GLU 1001 HA 0.00 0.13 0.77 -0.75 4.29 4.44 2j1dG1 GLU 1001 HB2 0.00 0.27 0.05 -0.04 2.09 2.37 2j1dG1 GLU 1001 HB3 0.00 0.03 -0.01 -0.04 1.99 1.97 2j1dG1 GLU 1001 HG2 0.00 -0.04 0.10 -0.04 2.34 2.36 2j1dG1 GLU 1001 HG3 0.00 0.10 0.08 -0.04 2.34 2.49 2j1dG1 ARG 1002 H 0.00 0.44 -0.16 -0.55 8.46 8.19 2j1dG1 ARG 1002 HA 0.00 0.06 0.64 -0.75 4.34 4.29 2j1dG1 ARG 1002 HB2 0.00 0.19 0.11 -0.04 1.90 2.15 2j1dG1 ARG 1002 HB3 0.00 -0.03 0.05 -0.04 1.80 1.77 2j1dG1 ARG 1002 HG2 0.00 -0.04 0.06 -0.04 1.67 1.64 2j1dG1 ARG 1002 HG3 0.00 0.06 0.07 -0.04 1.67 1.76 2j1dG1 ARG 1002 HD2 0.00 0.06 0.02 -0.04 3.22 3.26 2j1dG1 ARG 1002 HD3 0.00 -0.03 0.03 -0.04 3.22 3.18 2j1dG1 ARG 1003 H 0.00 0.15 -0.38 -0.55 8.46 7.68 2j1dG1 ARG 1003 HA 0.00 0.08 0.57 -0.75 4.34 4.23 2j1dG1 ARG 1003 HB2 0.00 0.20 0.08 -0.04 1.90 2.14 2j1dG1 ARG 1003 HB3 0.00 0.00 0.02 -0.04 1.80 1.78 2j1dG1 ARG 1003 HG2 0.00 0.20 0.20 -0.04 1.67 2.03 2j1dG1 ARG 1003 HG3 0.00 0.01 0.09 -0.04 1.67 1.73 2j1dG1 ARG 1003 HD2 0.00 -0.02 0.05 -0.04 3.22 3.21 2j1dG1 ARG 1003 HD3 0.00 -0.04 0.03 -0.04 3.22 3.17 2j1dG1 ALA 1004 H 0.00 0.21 -0.41 -0.55 8.40 7.66 2j1dG1 ALA 1004 HA 0.00 0.09 0.56 -0.75 4.34 4.23 2j1dG1 ALA 1004 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 2j1dG1 ARG 1005 H 0.00 0.24 -0.31 -0.55 8.46 7.84 2j1dG1 ARG 1005 HA 0.00 0.12 0.69 -0.75 4.34 4.39 2j1dG1 MET 1006 H 0.00 0.63 -0.05 -0.55 8.47 8.50 2j1dG1 MET 1006 HA 0.00 0.06 0.55 -0.75 4.52 4.38 2j1dG1 MET 1006 HB2 0.00 0.02 0.14 -0.04 2.15 2.27 2j1dG1 MET 1006 HB3 0.00 0.10 0.21 -0.04 2.03 2.30 2j1dG1 MET 1006 HG2 0.00 0.00 -0.16 -0.04 2.63 2.43 2j1dG1 MET 1006 HG3 0.00 -0.08 0.01 -0.04 2.56 2.44 2j1dG1 MET 1006 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2j1dG1 GLU 1007 H 0.00 0.50 -0.11 -0.55 8.60 8.45 2j1dG1 GLU 1007 HA 0.00 0.00 0.43 -0.75 4.29 3.97 2j1dG1 GLU 1007 HB2 0.00 0.09 0.17 -0.04 2.09 2.31 2j1dG1 GLU 1007 HB3 0.00 0.07 0.06 -0.04 1.99 2.08 2j1dG1 GLU 1007 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 2j1dG1 GLU 1007 HG3 0.00 -0.05 0.07 -0.04 2.34 2.33 2j1dG1 ALA 1008 H 0.00 0.19 -0.71 -0.55 8.40 7.33 2j1dG1 ALA 1008 HA 0.00 0.08 0.64 -0.75 4.34 4.30 2j1dG1 ALA 1008 HB3 0.00 0.08 0.11 -0.04 1.41 1.56 2j1dG1 GLN 1009 H 0.00 0.36 -0.14 -0.55 8.47 8.14 2j1dG1 GLN 1009 HA 0.00 0.09 0.65 -0.75 4.36 4.35 2j1dG1 LEU 1010 H 0.00 0.68 0.07 -0.55 8.37 8.58 2j1dG1 LEU 1010 HA 0.00 0.06 0.58 -0.75 4.35 4.24 2j1dG1 LEU 1010 HB2 0.00 0.11 0.08 -0.04 1.64 1.79 2j1dG1 LEU 1010 HB3 0.00 0.01 0.00 -0.04 1.64 1.61 2j1dG1 LEU 1010 HG 0.00 -0.04 0.06 -0.04 1.64 1.61 2j1dG1 LEU 1010 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 2j1dG1 LEU 1010 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 2j1dG1 LYS 1011 H 0.00 0.31 -0.34 -0.55 8.42 7.84 2j1dG1 LYS 1011 HA 0.00 0.06 0.60 -0.75 4.32 4.23 2j1dG1 LYS 1011 HB2 0.00 0.16 0.18 -0.04 1.87 2.17 2j1dG1 LYS 1011 HB3 0.00 0.09 0.12 -0.04 1.79 1.96 2j1dG1 LYS 1011 HG2 0.00 -0.03 -0.15 -0.04 1.46 1.23 2j1dG1 LYS 1011 HG3 0.00 -0.05 0.06 -0.04 1.46 1.43 2j1dG1 LYS 1011 HD2 0.00 0.04 0.02 -0.04 1.69 1.72 2j1dG1 LYS 1011 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 2j1dG1 LYS 1011 HE2 0.00 -0.04 0.01 -0.04 2.99 2.93 2j1dG1 LYS 1011 HE3 0.00 0.05 0.03 -0.04 2.99 3.04 2j1dG1 GLU 1012 H 0.00 0.30 -0.29 -0.55 8.60 8.07 2j1dG1 GLU 1012 HA 0.00 0.06 0.47 -0.75 4.29 4.07 2j1dG1 GLU 1012 HB2 0.00 0.12 0.15 -0.04 2.09 2.32 2j1dG1 GLU 1012 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 2j1dG1 GLU 1012 HG2 0.00 -0.05 0.03 -0.04 2.34 2.27 2j1dG1 GLU 1012 HG3 0.00 0.16 0.10 -0.04 2.34 2.56 2j1dG1 GLN 1013 H 0.00 0.29 -0.37 -0.55 8.47 7.84 2j1dG1 GLN 1013 HA 0.00 0.07 0.53 -0.75 4.36 4.21 2j1dG1 GLN 1013 HB2 0.00 0.18 0.17 -0.04 2.15 2.46 2j1dG1 GLN 1013 HB3 0.00 0.06 0.11 -0.04 2.02 2.14 2j1dG1 GLN 1013 HG2 0.00 -0.04 -0.08 -0.04 2.40 2.24 2j1dG1 GLN 1013 HG3 0.00 -0.01 0.05 -0.04 2.39 2.39 2j1dG1 GLN 1013 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2j1dG1 GLN 1013 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2j1dG1 ARG 1014 H 0.00 0.38 -0.15 -0.55 8.46 8.14 2j1dG1 ARG 1014 HA 0.00 0.07 0.56 -0.75 4.34 4.21 2j1dG1 ARG 1014 HB2 0.00 0.12 0.07 -0.04 1.90 2.05 2j1dG1 ARG 1014 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 2j1dG1 ARG 1014 HG2 0.00 -0.04 0.03 -0.04 1.67 1.62 2j1dG1 ARG 1014 HG3 0.00 0.18 0.12 -0.04 1.67 1.93 2j1dG1 ARG 1014 HD2 0.00 0.01 0.03 -0.04 3.22 3.21 2j1dG1 ARG 1014 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 2j1dG1 GLU 1015 H 0.00 0.26 -0.41 -0.55 8.60 7.91 2j1dG1 GLU 1015 HA 0.00 0.06 0.57 -0.75 4.29 4.17 2j1dG1 GLU 1015 HB2 0.00 0.16 0.13 -0.04 2.09 2.34 2j1dG1 GLU 1015 HB3 0.00 0.13 0.13 -0.04 1.99 2.21 2j1dG1 GLU 1015 HG2 0.00 -0.04 -0.05 -0.04 2.34 2.21 2j1dG1 GLU 1015 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 2j1dG1 ARG 1016 H 0.00 0.42 -0.22 -0.55 8.46 8.10 2j1dG1 ARG 1016 HA 0.00 0.06 0.65 -0.75 4.34 4.30 2j1dG1 ARG 1016 HB2 0.00 0.16 0.17 -0.04 1.90 2.19 2j1dG1 ARG 1016 HB3 0.00 -0.05 0.06 -0.04 1.80 1.77 2j1dG1 ARG 1016 HG2 0.00 -0.05 0.06 -0.04 1.67 1.64 2j1dG1 ARG 1016 HG3 0.00 0.13 0.09 -0.04 1.67 1.85 2j1dG1 ARG 1016 HD2 0.00 0.00 0.04 -0.04 3.22 3.22 2j1dG1 ARG 1016 HD3 0.00 -0.04 0.02 -0.04 3.22 3.15 2j1dG1 GLU 1017 H 0.00 0.32 -0.29 -0.55 8.60 8.08 2j1dG1 GLU 1017 HA 0.00 0.09 0.69 -0.75 4.29 4.32 2j1dG1 GLU 1017 HB2 0.00 0.08 0.11 -0.04 2.09 2.24 2j1dG1 GLU 1017 HB3 0.00 -0.03 0.15 -0.04 1.99 2.07 2j1dG1 GLU 1017 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 2j1dG1 GLU 1017 HG3 0.00 0.12 0.04 -0.04 2.34 2.46 2j1dG1 ARG 1018 H 0.00 0.17 -0.49 -0.55 8.46 7.58 2j1dG1 ARG 1018 HA 0.00 0.15 0.86 -0.75 4.34 4.60 2j1dG1 ARG 1018 HB2 0.00 0.21 0.13 -0.04 1.90 2.19 2j1dG1 ARG 1018 HB3 0.00 0.07 0.11 -0.04 1.80 1.94 2j1dG1 ARG 1018 HG2 0.00 -0.03 -0.07 -0.04 1.67 1.54 2j1dG1 ARG 1018 HG3 0.00 -0.01 0.07 -0.04 1.67 1.69 2j1dG1 ARG 1018 HD2 0.00 0.03 -0.01 -0.04 3.22 3.20 2j1dG1 ARG 1018 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.16 2j1dG1 LYS 1019 H 0.00 0.44 0.01 -0.55 8.42 8.32 2j1dG1 LYS 1019 HA 0.00 0.08 0.64 -0.75 4.32 4.29 2j1dG1 LYS 1019 HB2 0.00 0.08 0.16 -0.04 1.87 2.06 2j1dG1 LYS 1019 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 2j1dG1 LYS 1019 HG2 0.00 -0.03 0.07 -0.04 1.46 1.46 2j1dG1 LYS 1019 HG3 0.00 0.08 0.12 -0.04 1.46 1.61 2j1dG1 LYS 1019 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 2j1dG1 LYS 1019 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 2j1dG1 LYS 1019 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2j1dG1 LYS 1019 HE3 0.00 0.02 0.02 -0.04 2.99 2.98 2j1dG1 MET 1020 H 0.00 0.23 -0.35 -0.55 8.47 7.81 2j1dG1 MET 1020 HA 0.00 0.09 0.65 -0.75 4.52 4.51 2j1dG1 MET 1020 HB2 0.00 0.22 0.18 -0.04 2.15 2.50 2j1dG1 MET 1020 HB3 0.00 0.03 0.02 -0.04 2.03 2.04 2j1dG1 MET 1020 HG2 0.00 -0.06 -0.03 -0.04 2.63 2.50 2j1dG1 MET 1020 HG3 0.00 0.00 0.04 -0.04 2.56 2.57 2j1dG1 MET 1020 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 2j1dG1 ARG 1021 H 0.00 0.16 -0.50 -0.55 8.46 7.56 2j1dG1 ARG 1021 HA 0.00 0.02 0.45 -0.75 4.34 4.06 2j1dG1 LYS 1022 H 0.00 0.27 -0.40 -0.55 8.42 7.73 2j1dG1 LYS 1022 HA 0.00 0.07 0.53 -0.75 4.32 4.17 2j1dG1 ALA 1023 H 0.00 0.37 -0.19 -0.55 8.40 8.03 2j1dG1 ALA 1023 HA 0.00 0.04 0.45 -0.75 4.34 4.08 2j1dG1 ALA 1023 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 2j1dG1 LYS 1024 H 0.00 0.64 -0.18 -0.55 8.42 8.33 2j1dG1 LYS 1024 HA 0.00 -0.09 0.27 -0.75 4.32 3.75 2j1dG1 LYS 1024 HB2 0.00 -0.12 0.06 -0.04 1.87 1.77 2j1dG1 LYS 1024 HB3 0.00 -0.03 0.07 -0.04 1.79 1.79 2j1dG1 LYS 1024 HG2 0.00 0.11 0.02 -0.04 1.46 1.55 2j1dG1 LYS 1024 HG3 0.00 -0.09 0.02 -0.04 1.46 1.35 2j1dG1 LYS 1024 HD2 0.00 -0.07 -0.02 -0.04 1.69 1.56 2j1dG1 LYS 1024 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 2j1dG1 LYS 1024 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 2j1dG1 LYS 1024 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92