============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 4 0.840 15.724 25.215 67.794 -99.200 -91.000 PHE 8 1.000 10.155 25.606 66.538 -99.200 -91.000 PHE 19 1.000 25.903 10.060 66.112 -99.200 -91.000 TYR 33 0.840 4.805 24.630 76.185 -99.200 -91.000 TYR 34 0.840 4.651 22.259 67.795 -99.200 -91.000 HIS 41 0.900 28.076 12.164 61.604 -99.200 -91.000 HIS 61 0.900 -2.919 4.353 63.933 -99.200 -91.000 TYR 63 0.840 -4.734 3.779 69.236 -99.200 -91.000 TYR 67 0.840 8.651 11.538 64.356 -99.200 -91.000 TYR 68 0.840 2.768 18.117 64.493 -99.200 -91.000 TRP 71 1.040 14.600 23.343 60.379 -99.200 -91.000 TRP6 71 1.020 12.792 22.894 61.835 -99.200 -91.000 PHE 77 1.000 31.418 26.712 61.895 -99.200 -91.000 PHE 85 1.000 17.644 22.475 64.350 -99.200 -91.000 TYR 90 0.840 6.257 18.330 75.752 -99.200 -91.000 TYR 97 0.840 10.527 3.335 83.472 -99.200 -91.000 HIS 101 0.900 8.714 0.061 86.262 -99.200 -91.000 TYR 112 0.840 -2.640 -7.825 81.495 -99.200 -91.000 TRP 113 1.040 -5.634 -9.382 77.893 -99.200 -91.000 TRP6 113 1.020 -4.240 -10.510 76.345 -99.200 -91.000 PHE 116 1.000 0.065 -7.518 73.040 -99.200 -91.000 TYR 125 0.840 -0.684 4.370 59.796 -99.200 -91.000 HIS 127 0.900 6.025 -3.367 62.216 -99.200 -91.000 HIS 133 0.900 9.994 2.950 67.780 -99.200 -91.000 PHE 142 1.000 6.574 9.737 74.438 -99.200 -91.000 PHE 154 1.000 8.064 5.956 64.629 -99.200 -91.000 HIS 161 0.900 24.016 -4.531 64.369 -99.200 -91.000 TYR 165 0.840 12.732 -2.810 76.739 -99.200 -91.000 HIS 176 0.900 22.011 -7.721 55.303 -99.200 -91.000 TYR 177 0.840 17.488 -3.990 61.408 -99.200 -91.000 TYR 184 0.840 13.404 -10.629 71.267 -99.200 -91.000 PHE 190 1.000 0.793 -8.734 76.787 -99.200 -91.000 PHE 191 1.000 8.102 -11.630 81.935 -99.200 -91.000 TYR 195 0.840 7.198 -11.913 86.857 -99.200 -91.000 PHE 197 1.000 10.554 -7.770 85.917 -99.200 -91.000 PHE 217 1.000 7.514 -17.094 79.471 -99.200 -91.000 PHE 221 1.000 3.868 -15.770 83.007 -99.200 -91.000 HIS 239 0.900 16.469 -16.536 71.347 -99.200 -91.000 TRP 255 1.040 -4.716 -17.379 69.225 -99.200 -91.000 TRP6 255 1.020 -2.451 -17.850 68.752 -99.200 -91.000 HIS 260 0.900 -15.012 -3.715 80.540 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zy5A1 SER 592 HA -0.00 -0.13 0.22 -0.75 4.49 3.83 1zy5A1 SER 592 HB2 -0.02 -0.01 -0.08 -0.04 3.95 3.80 1zy5A1 SER 592 HB3 -0.02 0.00 0.02 -0.04 3.93 3.90 1zy5A1 LEU 593 H 0.02 0.03 0.09 -0.55 8.37 7.95 1zy5A1 LEU 593 HA -0.02 0.24 0.65 -0.75 4.35 4.46 1zy5A1 LEU 593 HB2 0.07 -0.07 0.09 -0.04 1.64 1.69 1zy5A1 LEU 593 HB3 0.06 -0.12 0.18 -0.04 1.64 1.71 1zy5A1 LEU 593 HG 0.03 0.03 0.03 -0.04 1.64 1.70 1zy5A1 LEU 593 HD13 0.09 0.03 0.09 -0.04 0.93 1.10 1zy5A1 LEU 593 HD23 0.02 0.04 0.02 -0.04 0.89 0.93 1zy5A1 ARG 594 H -0.11 0.17 0.13 -0.55 8.46 8.09 1zy5A1 ARG 594 HA -0.18 0.13 0.32 -0.75 4.34 3.86 1zy5A1 ARG 594 HB2 -0.53 0.07 0.12 -0.04 1.90 1.51 1zy5A1 ARG 594 HB3 -0.88 -0.05 0.06 -0.04 1.80 0.89 1zy5A1 ARG 594 HG2 -0.86 -0.01 -0.25 -0.04 1.67 0.50 1zy5A1 ARG 594 HG3 -0.49 0.03 -0.01 -0.04 1.67 1.15 1zy5A1 ARG 594 HD2 -0.76 0.04 -0.02 -0.04 3.22 2.43 1zy5A1 ARG 594 HD3 -2.47 -0.03 -0.08 -0.04 3.22 0.60 1zy5A1 TYR 595 H 0.19 0.08 -0.15 -0.55 8.29 7.86 1zy5A1 TYR 595 HA 0.30 0.08 0.30 -0.75 4.56 4.49 1zy5A1 TYR 595 HB2 -0.76 -0.01 0.00 -0.04 3.06 2.25 1zy5A1 TYR 595 HB3 -0.16 -0.02 -0.02 -0.04 2.98 2.74 1zy5A1 TYR 595 HD2 0.02 -0.01 -0.15 -0.04 7.15 6.97 1zy5A1 TYR 595 HE2 -0.04 0.00 -0.16 -0.04 6.85 6.62 1zy5A1 ALA 596 H 0.09 0.02 -0.21 -0.55 8.40 7.76 1zy5A1 ALA 596 HA -0.07 0.10 0.39 -0.75 4.34 4.00 1zy5A1 ALA 596 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 1zy5A1 SER 597 H -0.03 0.35 -0.30 -0.55 8.46 7.94 1zy5A1 SER 597 HA -0.06 0.08 0.40 -0.75 4.49 4.15 1zy5A1 SER 597 HB2 -0.06 0.05 -0.11 -0.04 3.95 3.78 1zy5A1 SER 597 HB3 -0.10 -0.06 -0.01 -0.04 3.93 3.73 1zy5A1 ASP 598 H -0.07 0.66 0.00 -0.55 8.40 8.44 1zy5A1 ASP 598 HA -0.25 0.17 0.71 -0.75 4.63 4.51 1zy5A1 ASP 598 HB2 -0.24 0.12 0.06 -0.04 2.71 2.61 1zy5A1 ASP 598 HB3 -0.69 -0.15 0.08 -0.04 2.70 1.90 1zy5A1 PHE 599 H -0.04 0.47 -0.14 -0.55 8.34 8.08 1zy5A1 PHE 599 HA -0.09 0.23 1.21 -0.75 4.62 5.22 1zy5A1 PHE 599 HB2 -0.54 0.10 -0.04 -0.04 3.15 2.63 1zy5A1 PHE 599 HB3 -0.11 -0.07 -0.20 -0.04 3.06 2.63 1zy5A1 PHE 599 HD2 0.06 0.06 -0.31 -0.04 7.28 7.05 1zy5A1 PHE 599 HE2 0.01 -0.01 -0.19 -0.04 7.38 7.14 1zy5A1 PHE 599 HZ -0.01 -0.01 -0.14 -0.04 7.32 7.12 1zy5A1 GLU 600 H 0.08 0.64 0.24 -0.55 8.60 9.02 1zy5A1 GLU 600 HA -0.02 0.18 0.86 -0.75 4.29 4.56 1zy5A1 GLU 600 HB2 -0.02 0.05 -0.02 -0.04 2.09 2.06 1zy5A1 GLU 600 HB3 0.01 -0.06 0.15 -0.04 1.99 2.04 1zy5A1 GLU 600 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.25 1zy5A1 GLU 600 HG3 0.03 0.07 -0.25 -0.04 2.34 2.15 1zy5A1 GLU 601 H 0.02 0.18 0.03 -0.55 8.60 8.27 1zy5A1 GLU 601 HA 0.13 -0.01 0.58 -0.75 4.29 4.24 1zy5A1 GLU 601 HB2 0.19 -0.01 0.00 -0.04 2.09 2.23 1zy5A1 GLU 601 HB3 0.11 0.03 0.03 -0.04 1.99 2.12 1zy5A1 GLU 601 HG2 0.11 0.01 -0.28 -0.04 2.34 2.13 1zy5A1 GLU 601 HG3 0.18 -0.02 -0.08 -0.04 2.34 2.38 1zy5A1 ILE 602 H 0.09 0.62 0.52 -0.55 8.25 8.93 1zy5A1 ILE 602 HA 0.06 0.21 0.97 -0.75 4.18 4.66 1zy5A1 ILE 602 HB 0.05 0.01 0.09 -0.04 1.89 1.99 1zy5A1 ILE 602 HG12 0.14 -0.02 -0.01 -0.04 1.49 1.55 1zy5A1 ILE 602 HG13 0.24 -0.03 -0.10 -0.04 1.21 1.28 1zy5A1 ILE 602 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.80 1zy5A1 ILE 602 HD13 0.09 0.03 -0.18 -0.04 0.88 0.77 1zy5A1 ALA 603 H 0.04 0.32 0.34 -0.55 8.40 8.55 1zy5A1 ALA 603 HA 0.04 0.12 0.57 -0.75 4.34 4.31 1zy5A1 ALA 603 HB3 0.02 0.05 -0.05 -0.04 1.41 1.39 1zy5A1 VAL 604 H 0.03 0.19 0.15 -0.55 8.24 8.06 1zy5A1 VAL 604 HA 0.03 0.07 0.78 -0.75 4.13 4.26 1zy5A1 VAL 604 HB 0.02 0.01 0.11 -0.04 2.12 2.23 1zy5A1 VAL 604 HG13 0.01 0.01 -0.14 -0.04 0.97 0.80 1zy5A1 VAL 604 HG23 0.03 0.00 -0.04 -0.04 0.95 0.90 1zy5A1 LEU 605 H 0.03 0.74 0.57 -0.55 8.37 9.17 1zy5A1 LEU 605 HA 0.05 0.13 0.77 -0.75 4.35 4.55 1zy5A1 LEU 605 HB2 0.07 0.04 -0.02 -0.04 1.64 1.69 1zy5A1 LEU 605 HB3 0.10 -0.02 -0.00 -0.04 1.64 1.68 1zy5A1 LEU 605 HG 0.05 -0.07 -0.14 -0.04 1.64 1.44 1zy5A1 LEU 605 HD13 0.14 -0.01 -0.21 -0.04 0.93 0.81 1zy5A1 LEU 605 HD23 0.10 0.02 -0.11 -0.04 0.89 0.86 1zy5A1 GLY 606 H 0.03 0.41 0.38 -0.55 8.43 8.70 1zy5A1 GLY 606 HA2 0.01 0.12 0.54 -0.51 4.01 4.18 1zy5A1 GLY 606 HA3 0.02 0.05 0.33 -0.51 4.01 3.91 1zy5A1 GLN 607 H -0.00 0.28 0.24 -0.55 8.47 8.44 1zy5A1 GLN 607 HA -0.02 0.16 1.08 -0.75 4.36 4.84 1zy5A1 GLN 607 HB2 -0.01 -0.06 -0.16 -0.04 2.15 1.88 1zy5A1 GLN 607 HB3 -0.02 0.00 0.00 -0.04 2.02 1.97 1zy5A1 GLN 607 HG2 -0.03 0.06 0.06 -0.04 2.40 2.45 1zy5A1 GLN 607 HG3 -0.03 0.09 0.12 -0.04 2.39 2.54 1zy5A1 GLN 607 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1zy5A1 GLN 607 HE22 -0.02 0.05 -0.03 -0.04 7.69 7.65 1zy5A1 GLY 608 H -0.04 0.64 0.42 -0.55 8.43 8.91 1zy5A1 GLY 608 HA2 -0.06 0.12 0.57 -0.51 4.01 4.13 1zy5A1 GLY 608 HA3 -0.05 -0.01 0.37 -0.51 4.01 3.82 1zy5A1 ALA 609 H -0.18 0.17 0.17 -0.55 8.40 8.02 1zy5A1 ALA 609 HA -0.24 0.10 0.43 -0.75 4.34 3.88 1zy5A1 ALA 609 HB3 -0.56 0.02 0.11 -0.04 1.41 0.94 1zy5A1 PHE 610 H -0.13 0.01 -0.21 -0.55 8.34 7.47 1zy5A1 PHE 610 HA -0.05 0.35 1.16 -0.75 4.62 5.32 1zy5A1 PHE 610 HB2 -0.01 -0.03 0.02 -0.04 3.15 3.09 1zy5A1 PHE 610 HB3 -0.00 0.00 0.20 -0.04 3.06 3.22 1zy5A1 PHE 610 HD2 -0.01 0.08 0.01 -0.04 7.28 7.32 1zy5A1 PHE 610 HE2 0.04 0.01 -0.02 -0.04 7.38 7.37 1zy5A1 PHE 610 HZ 0.08 0.02 -0.02 -0.04 7.32 7.35 1zy5A1 GLY 611 H -0.02 0.29 -0.12 -0.55 8.43 8.03 1zy5A1 GLY 611 HA2 -0.05 0.00 0.30 -0.51 4.01 3.75 1zy5A1 GLY 611 HA3 -0.05 0.43 0.83 -0.51 4.01 4.72 1zy5A1 GLN 612 H -0.10 0.33 0.35 -0.55 8.47 8.51 1zy5A1 GLN 612 HA -0.02 0.10 0.82 -0.75 4.36 4.50 1zy5A1 GLN 612 HB2 -0.02 0.06 0.15 -0.04 2.15 2.30 1zy5A1 GLN 612 HB3 -0.02 -0.00 0.13 -0.04 2.02 2.08 1zy5A1 GLN 612 HG2 -0.06 -0.07 -0.15 -0.04 2.40 2.08 1zy5A1 GLN 612 HG3 -0.09 -0.02 -0.03 -0.04 2.39 2.22 1zy5A1 GLN 612 HE21 0.01 -0.00 -0.06 -0.04 6.97 6.87 1zy5A1 GLN 612 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.60 1zy5A1 VAL 613 H -0.00 0.65 0.39 -0.55 8.24 8.72 1zy5A1 VAL 613 HA -0.03 0.34 1.04 -0.75 4.13 4.73 1zy5A1 VAL 613 HB 0.04 -0.07 0.12 -0.04 2.12 2.16 1zy5A1 VAL 613 HG13 0.05 0.00 -0.18 -0.04 0.97 0.80 1zy5A1 VAL 613 HG23 0.02 -0.00 -0.14 -0.04 0.95 0.78 1zy5A1 VAL 614 H -0.00 0.63 0.36 -0.55 8.24 8.68 1zy5A1 VAL 614 HA 0.03 0.09 1.23 -0.75 4.13 4.73 1zy5A1 VAL 614 HB 0.07 0.10 0.06 -0.04 2.12 2.31 1zy5A1 VAL 614 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.73 1zy5A1 VAL 614 HG23 0.09 0.02 -0.17 -0.04 0.95 0.85 1zy5A1 LYS 615 H 0.01 0.64 0.40 -0.55 8.42 8.91 1zy5A1 LYS 615 HA -0.14 0.26 0.92 -0.75 4.32 4.60 1zy5A1 LYS 615 HB2 -0.23 0.02 0.05 -0.04 1.87 1.66 1zy5A1 LYS 615 HB3 -0.09 -0.07 0.22 -0.04 1.79 1.82 1zy5A1 LYS 615 HG2 -0.12 -0.01 -0.22 -0.04 1.46 1.07 1zy5A1 LYS 615 HG3 -0.87 0.02 -0.02 -0.04 1.46 0.54 1zy5A1 LYS 615 HD2 -0.41 0.02 -0.06 -0.04 1.69 1.20 1zy5A1 LYS 615 HD3 -0.18 -0.02 -0.05 -0.04 1.68 1.39 1zy5A1 LYS 615 HE2 -0.42 -0.00 -0.10 -0.04 2.99 2.43 1zy5A1 LYS 615 HE3 -1.02 -0.01 -0.07 -0.04 2.99 1.85 1zy5A1 ALA 616 H 0.10 0.68 0.40 -0.55 8.40 9.03 1zy5A1 ALA 616 HA 0.15 0.12 1.03 -0.75 4.34 4.89 1zy5A1 ALA 616 HB3 0.23 -0.01 -0.19 -0.04 1.41 1.40 1zy5A1 ARG 617 H 0.14 0.71 0.28 -0.55 8.46 9.04 1zy5A1 ARG 617 HA -0.04 0.19 0.72 -0.75 4.34 4.46 1zy5A1 ARG 617 HB2 -0.02 -0.03 0.08 -0.04 1.90 1.89 1zy5A1 ARG 617 HB3 -0.18 0.09 -0.17 -0.04 1.80 1.50 1zy5A1 ARG 617 HG2 -0.46 -0.02 -0.16 -0.04 1.67 0.98 1zy5A1 ARG 617 HG3 0.13 -0.02 -0.06 -0.04 1.67 1.68 1zy5A1 ARG 617 HD2 -0.02 -0.01 -0.06 -0.04 3.22 3.10 1zy5A1 ARG 617 HD3 -0.25 0.10 -0.07 -0.04 3.22 2.95 1zy5A1 ASN 618 H 0.07 0.75 0.20 -0.55 8.53 9.01 1zy5A1 ASN 618 HA -0.51 0.23 0.76 -0.75 4.76 4.48 1zy5A1 ASN 618 HB2 0.07 0.06 0.04 -0.04 2.88 3.00 1zy5A1 ASN 618 HB3 0.08 -0.10 0.17 -0.04 2.79 2.90 1zy5A1 ASN 618 HD21 -0.53 0.00 0.00 -0.04 7.03 6.46 1zy5A1 ASN 618 HD22 -0.97 0.02 -0.05 -0.04 7.74 6.70 1zy5A1 ALA 619 H -0.36 0.99 0.39 -0.55 8.40 8.88 1zy5A1 ALA 619 HA -0.13 0.06 0.33 -0.75 4.34 3.85 1zy5A1 ALA 619 HB3 -0.16 0.01 0.02 -0.04 1.41 1.24 1zy5A1 LEU 620 H -0.23 0.03 -0.19 -0.55 8.37 7.43 1zy5A1 LEU 620 HA -0.11 0.19 0.64 -0.75 4.35 4.32 1zy5A1 LEU 620 HB2 -0.17 -0.08 0.08 -0.04 1.64 1.44 1zy5A1 LEU 620 HB3 -0.11 0.04 0.00 -0.04 1.64 1.53 1zy5A1 LEU 620 HG -0.22 -0.03 0.03 -0.04 1.64 1.38 1zy5A1 LEU 620 HD13 -0.16 0.00 -0.01 -0.04 0.93 0.72 1zy5A1 LEU 620 HD23 -0.12 0.03 -0.07 -0.04 0.89 0.68 1zy5A1 ASP 621 H -0.10 0.01 -0.05 -0.55 8.40 7.71 1zy5A1 ASP 621 HA -0.05 0.29 0.87 -0.75 4.63 4.98 1zy5A1 ASP 621 HB2 -0.02 0.04 0.14 -0.04 2.71 2.83 1zy5A1 ASP 621 HB3 -0.03 0.02 -0.02 -0.04 2.70 2.63 1zy5A1 SER 622 H -0.10 0.36 -0.16 -0.55 8.46 8.02 1zy5A1 SER 622 HA -0.13 0.12 0.26 -0.75 4.49 3.99 1zy5A1 SER 622 HB2 -0.08 0.18 -0.11 -0.04 3.95 3.91 1zy5A1 SER 622 HB3 -0.11 -0.07 0.14 -0.04 3.93 3.86 1zy5A1 ARG 623 H -0.06 -0.09 -0.56 -0.55 8.46 7.20 1zy5A1 ARG 623 HA -0.24 0.15 0.72 -0.75 4.34 4.21 1zy5A1 ARG 623 HB2 -0.02 -0.10 0.01 -0.04 1.90 1.75 1zy5A1 ARG 623 HB3 -0.33 0.11 0.01 -0.04 1.80 1.55 1zy5A1 ARG 623 HG2 -0.07 -0.02 0.05 -0.04 1.67 1.59 1zy5A1 ARG 623 HG3 -0.06 0.18 -0.06 -0.04 1.67 1.68 1zy5A1 ARG 623 HD2 -0.02 0.01 0.02 -0.04 3.22 3.18 1zy5A1 ARG 623 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.16 1zy5A1 TYR 624 H -0.10 0.12 0.20 -0.55 8.29 7.97 1zy5A1 TYR 624 HA -0.01 0.24 0.82 -0.75 4.56 4.86 1zy5A1 TYR 624 HB2 -0.01 -0.04 0.07 -0.04 3.06 3.05 1zy5A1 TYR 624 HB3 -0.32 -0.00 0.03 -0.04 2.98 2.64 1zy5A1 TYR 624 HD2 -0.03 -0.03 -0.06 -0.04 7.15 6.99 1zy5A1 TYR 624 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 1zy5A1 TYR 625 H 0.21 0.63 0.44 -0.55 8.29 9.03 1zy5A1 TYR 625 HA 0.22 0.10 0.81 -0.75 4.56 4.93 1zy5A1 TYR 625 HB2 0.26 -0.05 -0.03 -0.04 3.06 3.20 1zy5A1 TYR 625 HB3 0.20 0.07 0.04 -0.04 2.98 3.25 1zy5A1 TYR 625 HD2 0.25 0.06 -0.18 -0.04 7.15 7.24 1zy5A1 TYR 625 HE2 -0.29 -0.06 -0.09 -0.04 6.85 6.38 1zy5A1 ALA 626 H 0.26 0.61 0.15 -0.55 8.40 8.86 1zy5A1 ALA 626 HA 0.07 0.23 0.94 -0.75 4.34 4.83 1zy5A1 ALA 626 HB3 0.14 -0.02 0.01 -0.04 1.41 1.50 1zy5A1 ILE 627 H 0.03 0.76 0.35 -0.55 8.25 8.84 1zy5A1 ILE 627 HA -0.04 0.32 1.14 -0.75 4.18 4.86 1zy5A1 ILE 627 HB -0.01 -0.08 0.04 -0.04 1.89 1.80 1zy5A1 ILE 627 HG12 0.05 0.04 -0.24 -0.04 1.49 1.29 1zy5A1 ILE 627 HG13 -0.09 -0.02 -0.18 -0.04 1.21 0.88 1zy5A1 ILE 627 HG23 -0.16 -0.00 -0.27 -0.04 0.93 0.45 1zy5A1 ILE 627 HD13 -0.11 0.02 -0.22 -0.04 0.88 0.52 1zy5A1 LYS 628 H -0.11 0.70 0.39 -0.55 8.42 8.84 1zy5A1 LYS 628 HA -0.09 0.21 1.07 -0.75 4.32 4.75 1zy5A1 LYS 628 HB2 -0.03 -0.02 0.04 -0.04 1.87 1.81 1zy5A1 LYS 628 HB3 -0.07 -0.03 0.16 -0.04 1.79 1.81 1zy5A1 LYS 628 HG2 -0.07 0.02 -0.28 -0.04 1.46 1.09 1zy5A1 LYS 628 HG3 -0.02 0.01 -0.08 -0.04 1.46 1.33 1zy5A1 LYS 628 HD2 0.07 -0.02 -0.08 -0.04 1.69 1.61 1zy5A1 LYS 628 HD3 0.04 -0.01 -0.11 -0.04 1.68 1.56 1zy5A1 LYS 628 HE2 0.06 0.03 -0.11 -0.04 2.99 2.93 1zy5A1 LYS 628 HE3 0.01 -0.01 -0.18 -0.04 2.99 2.77 1zy5A1 LYS 629 H -0.19 0.76 0.40 -0.55 8.42 8.84 1zy5A1 LYS 629 HA -0.62 0.30 1.01 -0.75 4.32 4.26 1zy5A1 LYS 629 HB2 -0.30 -0.17 0.20 -0.04 1.87 1.57 1zy5A1 LYS 629 HB3 -0.64 -0.00 -0.01 -0.04 1.79 1.10 1zy5A1 LYS 629 HG2 -0.87 -0.01 -0.19 -0.04 1.46 0.35 1zy5A1 LYS 629 HG3 -0.33 0.07 -0.21 -0.04 1.46 0.95 1zy5A1 LYS 629 HD2 -0.23 -0.03 -0.06 -0.04 1.69 1.33 1zy5A1 LYS 629 HD3 -0.42 -0.01 -0.10 -0.04 1.68 1.11 1zy5A1 LYS 629 HE2 -0.38 -0.02 -0.13 -0.04 2.99 2.42 1zy5A1 LYS 629 HE3 -0.14 0.01 -0.14 -0.04 2.99 2.68 1zy5A1 ILE 630 H -0.33 0.60 0.29 -0.55 8.25 8.26 1zy5A1 ILE 630 HA -0.05 0.26 0.92 -0.75 4.18 4.56 1zy5A1 ILE 630 HB -0.11 -0.08 0.15 -0.04 1.89 1.81 1zy5A1 ILE 630 HG12 -0.04 0.04 -0.31 -0.04 1.49 1.14 1zy5A1 ILE 630 HG13 -0.12 -0.00 -0.34 -0.04 1.21 0.70 1zy5A1 ILE 630 HG23 -0.05 -0.00 -0.15 -0.04 0.93 0.68 1zy5A1 ILE 630 HD13 -0.04 -0.00 -0.13 -0.04 0.88 0.67 1zy5A1 ARG 631 H 0.01 0.95 0.38 -0.55 8.46 9.25 1zy5A1 ARG 631 HA -0.05 0.25 1.22 -0.75 4.34 5.00 1zy5A1 ARG 631 HB2 -0.07 -0.08 -0.02 -0.04 1.90 1.68 1zy5A1 ARG 631 HB3 -0.01 0.02 0.09 -0.04 1.80 1.87 1zy5A1 ARG 631 HG2 -0.00 -0.01 -0.11 -0.04 1.67 1.50 1zy5A1 ARG 631 HG3 -0.02 -0.01 -0.17 -0.04 1.67 1.43 1zy5A1 ARG 631 HD2 -0.01 0.02 -0.08 -0.04 3.22 3.11 1zy5A1 ARG 631 HD3 0.02 -0.03 -0.11 -0.04 3.22 3.06 1zy5A1 HIS 632 H 0.03 0.62 0.40 -0.55 8.41 8.92 1zy5A1 HIS 632 HA -0.00 0.09 0.40 -0.75 4.63 4.36 1zy5A1 HIS 632 HB2 -0.20 0.11 -0.37 -0.04 3.26 2.77 1zy5A1 HIS 632 HB3 -0.13 -0.02 -0.11 -0.04 3.20 2.90 1zy5A1 HIS 632 HD2 -0.85 0.03 0.02 -0.04 6.97 6.12 1zy5A1 HIS 632 HE1 -0.01 0.02 0.05 -0.04 7.75 7.77 1zy5A1 THR 633 H 0.70 0.15 0.13 -0.55 8.28 8.71 1zy5A1 THR 633 HA 0.08 0.28 0.53 -0.75 4.39 4.52 1zy5A1 THR 633 HB 0.06 0.03 0.16 -0.04 4.32 4.52 1zy5A1 THR 633 HG23 0.14 0.05 -0.09 -0.04 1.22 1.28 1zy5A1 GLU 634 H 0.04 0.31 0.26 -0.55 8.60 8.66 1zy5A1 GLU 634 HA 0.01 0.09 0.37 -0.75 4.29 4.01 1zy5A1 GLU 634 HB2 0.02 0.00 0.08 -0.04 2.09 2.16 1zy5A1 GLU 634 HB3 0.02 0.04 0.04 -0.04 1.99 2.05 1zy5A1 GLU 634 HG2 0.04 -0.02 0.08 -0.04 2.34 2.40 1zy5A1 GLU 634 HG3 0.04 0.06 0.08 -0.04 2.34 2.47 1zy5A1 GLU 635 H 0.00 0.09 -0.16 -0.55 8.60 7.98 1zy5A1 GLU 635 HA -0.02 0.11 0.43 -0.75 4.29 4.06 1zy5A1 GLU 635 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 1zy5A1 GLU 635 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.95 1zy5A1 GLU 635 HG2 -0.02 0.03 -0.02 -0.04 2.34 2.30 1zy5A1 GLU 635 HG3 -0.04 0.03 -0.20 -0.04 2.34 2.09 1zy5A1 LYS 636 H -0.08 0.04 -0.24 -0.55 8.42 7.59 1zy5A1 LYS 636 HA -0.18 0.10 0.40 -0.75 4.32 3.89 1zy5A1 LYS 636 HB2 -0.42 0.02 0.08 -0.04 1.87 1.50 1zy5A1 LYS 636 HB3 -0.65 0.06 -0.01 -0.04 1.79 1.15 1zy5A1 LYS 636 HG2 -0.16 -0.10 0.05 -0.04 1.46 1.21 1zy5A1 LYS 636 HG3 -0.73 0.03 0.05 -0.04 1.46 0.76 1zy5A1 LYS 636 HD2 -0.28 0.04 0.02 -0.04 1.69 1.43 1zy5A1 LYS 636 HD3 -0.15 -0.02 -0.06 -0.04 1.68 1.41 1zy5A1 LYS 636 HE2 -0.07 0.03 -0.00 -0.04 2.99 2.90 1zy5A1 LYS 636 HE3 -0.05 -0.02 0.00 -0.04 2.99 2.89 1zy5A1 LEU 637 H -0.08 0.57 -0.18 -0.55 8.37 8.13 1zy5A1 LEU 637 HA -0.11 0.08 0.37 -0.75 4.35 3.94 1zy5A1 LEU 637 HB2 -0.03 0.02 0.01 -0.04 1.64 1.60 1zy5A1 LEU 637 HB3 -0.04 -0.05 -0.07 -0.04 1.64 1.44 1zy5A1 LEU 637 HG -0.01 0.04 -0.23 -0.04 1.64 1.39 1zy5A1 LEU 637 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.72 1zy5A1 LEU 637 HD23 -0.07 -0.00 -0.17 -0.04 0.89 0.60 1zy5A1 SER 638 H -0.05 0.55 -0.27 -0.55 8.46 8.14 1zy5A1 SER 638 HA -0.02 -0.04 0.37 -0.75 4.49 4.04 1zy5A1 SER 638 HB2 -0.02 -0.08 0.09 -0.04 3.95 3.91 1zy5A1 SER 638 HB3 -0.02 0.13 0.17 -0.04 3.93 4.17 1zy5A1 THR 639 H -0.07 0.35 -0.50 -0.55 8.28 7.51 1zy5A1 THR 639 HA -0.04 0.04 0.43 -0.75 4.39 4.06 1zy5A1 THR 639 HB -0.06 -0.05 0.16 -0.04 4.32 4.33 1zy5A1 THR 639 HG23 -0.07 0.03 0.08 -0.04 1.22 1.22 1zy5A1 ILE 640 H -0.05 0.57 -0.39 -0.55 8.25 7.83 1zy5A1 ILE 640 HA -0.04 0.21 1.06 -0.75 4.18 4.66 1zy5A1 ILE 640 HB -0.04 -0.07 0.15 -0.04 1.89 1.89 1zy5A1 ILE 640 HG12 -0.07 0.14 0.08 -0.04 1.49 1.59 1zy5A1 ILE 640 HG13 -0.05 -0.03 -0.26 -0.04 1.21 0.83 1zy5A1 ILE 640 HG23 -0.07 0.03 -0.08 -0.04 0.93 0.77 1zy5A1 ILE 640 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.71 1zy5A1 LEU 641 H -0.03 0.36 -0.01 -0.55 8.37 8.14 1zy5A1 LEU 641 HA -0.01 0.06 0.39 -0.75 4.35 4.02 1zy5A1 LEU 641 HB2 -0.01 0.09 0.14 -0.04 1.64 1.82 1zy5A1 LEU 641 HB3 0.00 -0.01 0.01 -0.04 1.64 1.61 1zy5A1 LEU 641 HG -0.02 0.08 0.02 -0.04 1.64 1.68 1zy5A1 LEU 641 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 1zy5A1 LEU 641 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 1zy5A1 SER 642 H -0.02 0.20 -0.18 -0.55 8.46 7.91 1zy5A1 SER 642 HA -0.02 0.09 0.43 -0.75 4.49 4.24 1zy5A1 SER 642 HB2 -0.02 0.03 0.07 -0.04 3.95 3.98 1zy5A1 SER 642 HB3 -0.03 0.02 0.02 -0.04 3.93 3.90 1zy5A1 GLU 643 H -0.03 0.12 -0.27 -0.55 8.60 7.88 1zy5A1 GLU 643 HA -0.05 0.07 0.37 -0.75 4.29 3.92 1zy5A1 GLU 643 HB2 -0.04 0.13 0.10 -0.04 2.09 2.24 1zy5A1 GLU 643 HB3 -0.05 0.01 -0.00 -0.04 1.99 1.91 1zy5A1 GLU 643 HG2 -0.03 0.00 0.03 -0.04 2.34 2.30 1zy5A1 GLU 643 HG3 -0.03 -0.01 0.08 -0.04 2.34 2.34 1zy5A1 VAL 644 H -0.04 0.47 -0.25 -0.55 8.24 7.88 1zy5A1 VAL 644 HA -0.08 0.02 0.40 -0.75 4.13 3.71 1zy5A1 VAL 644 HB -0.00 0.09 0.08 -0.04 2.12 2.24 1zy5A1 VAL 644 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 1zy5A1 VAL 644 HG23 -0.01 0.05 -0.04 -0.04 0.95 0.90 1zy5A1 MET 645 H -0.02 0.48 -0.17 -0.55 8.47 8.22 1zy5A1 MET 645 HA 0.01 0.02 0.38 -0.75 4.52 4.17 1zy5A1 MET 645 HB2 -0.01 0.11 0.17 -0.04 2.15 2.38 1zy5A1 MET 645 HB3 0.00 -0.03 0.01 -0.04 2.03 1.97 1zy5A1 MET 645 HG2 0.01 0.29 0.12 -0.04 2.63 3.00 1zy5A1 MET 645 HG3 0.01 -0.09 -0.01 -0.04 2.56 2.43 1zy5A1 MET 645 HE3 0.04 -0.02 -0.01 -0.04 2.10 2.07 1zy5A1 LEU 646 H -0.06 0.45 -0.27 -0.55 8.37 7.95 1zy5A1 LEU 646 HA -0.05 0.05 0.46 -0.75 4.35 4.05 1zy5A1 LEU 646 HB2 -0.09 0.10 0.14 -0.04 1.64 1.75 1zy5A1 LEU 646 HB3 -0.09 -0.02 -0.03 -0.04 1.64 1.47 1zy5A1 LEU 646 HG -0.04 0.04 0.01 -0.04 1.64 1.61 1zy5A1 LEU 646 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.76 1zy5A1 LEU 646 HD23 -0.04 0.00 0.00 -0.04 0.89 0.81 1zy5A1 LEU 647 H -0.18 0.50 -0.09 -0.55 8.37 8.06 1zy5A1 LEU 647 HA -0.41 -0.03 0.40 -0.75 4.35 3.55 1zy5A1 LEU 647 HB2 -0.35 0.13 0.16 -0.04 1.64 1.53 1zy5A1 LEU 647 HB3 -0.99 -0.06 -0.01 -0.04 1.64 0.54 1zy5A1 LEU 647 HG -0.38 0.19 0.02 -0.04 1.64 1.42 1zy5A1 LEU 647 HD13 -0.57 -0.03 -0.10 -0.04 0.93 0.19 1zy5A1 LEU 647 HD23 -1.27 -0.02 -0.04 -0.04 0.89 -0.49 1zy5A1 ALA 648 H -0.07 0.45 -0.36 -0.55 8.40 7.88 1zy5A1 ALA 648 HA 0.06 0.13 0.47 -0.75 4.34 4.24 1zy5A1 ALA 648 HB3 0.07 0.00 0.05 -0.04 1.41 1.48 1zy5A1 SER 649 H -0.04 0.44 -0.55 -0.55 8.46 7.77 1zy5A1 SER 649 HA 0.03 0.09 0.70 -0.75 4.49 4.55 1zy5A1 SER 649 HB2 0.01 -0.11 0.12 -0.04 3.95 3.94 1zy5A1 SER 649 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 1zy5A1 LEU 650 H -0.01 0.43 -0.16 -0.55 8.37 8.08 1zy5A1 LEU 650 HA 0.20 -0.00 0.45 -0.75 4.35 4.25 1zy5A1 LEU 650 HB2 0.02 0.11 0.12 -0.04 1.64 1.85 1zy5A1 LEU 650 HB3 0.28 -0.14 -0.03 -0.04 1.64 1.70 1zy5A1 LEU 650 HG -0.12 0.19 0.15 -0.04 1.64 1.82 1zy5A1 LEU 650 HD13 -0.10 -0.04 -0.02 -0.04 0.93 0.73 1zy5A1 LEU 650 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.68 1zy5A1 ASN 651 H 0.27 0.15 -0.01 -0.55 8.53 8.40 1zy5A1 ASN 651 HA 0.04 0.11 0.63 -0.75 4.76 4.79 1zy5A1 ASN 651 HB2 0.06 0.16 -0.21 -0.04 2.88 2.86 1zy5A1 ASN 651 HB3 0.06 -0.03 0.16 -0.04 2.79 2.94 1zy5A1 ASN 651 HD21 0.04 -0.06 -0.01 -0.04 7.03 6.95 1zy5A1 ASN 651 HD22 0.05 0.11 0.00 -0.04 7.74 7.87 1zy5A1 HIS 652 H 0.03 0.35 0.05 -0.55 8.41 8.30 1zy5A1 HIS 652 HA -0.35 0.18 0.85 -0.75 4.63 4.56 1zy5A1 HIS 652 HB2 -1.20 0.07 -0.16 -0.04 3.26 1.93 1zy5A1 HIS 652 HB3 -0.20 -0.01 -0.02 -0.04 3.20 2.92 1zy5A1 HIS 652 HD2 -0.96 0.09 0.04 -0.04 6.97 6.09 1zy5A1 HIS 652 HE1 -0.06 0.02 -0.13 -0.04 7.75 7.54 1zy5A1 GLN 653 H -0.80 0.19 0.12 -0.55 8.47 7.43 1zy5A1 GLN 653 HA -0.16 0.10 0.35 -0.75 4.36 3.91 1zy5A1 GLN 653 HB2 -0.34 0.02 0.06 -0.04 2.15 1.85 1zy5A1 GLN 653 HB3 -0.40 0.04 0.11 -0.04 2.02 1.73 1zy5A1 GLN 653 HG2 -1.22 -0.10 0.08 -0.04 2.40 1.12 1zy5A1 GLN 653 HG3 -1.97 0.04 -0.17 -0.04 2.39 0.25 1zy5A1 GLN 653 HE21 -0.29 0.03 -0.01 -0.04 6.97 6.66 1zy5A1 GLN 653 HE22 -0.62 -0.02 0.01 -0.04 7.69 7.01 1zy5A1 TYR 654 H 0.34 0.01 -0.37 -0.55 8.29 7.72 1zy5A1 TYR 654 HA 0.11 0.52 0.91 -0.75 4.56 5.34 1zy5A1 TYR 654 HB2 0.23 -0.05 0.02 -0.04 3.06 3.23 1zy5A1 TYR 654 HB3 0.10 -0.06 0.07 -0.04 2.98 3.05 1zy5A1 TYR 654 HD2 0.12 0.19 -0.10 -0.04 7.15 7.33 1zy5A1 TYR 654 HE2 0.04 0.01 -0.04 -0.04 6.85 6.82 1zy5A1 VAL 655 H 0.19 0.56 -0.31 -0.55 8.24 8.14 1zy5A1 VAL 655 HA 0.25 0.06 0.97 -0.75 4.13 4.66 1zy5A1 VAL 655 HB 0.22 -0.04 -0.02 -0.04 2.12 2.24 1zy5A1 VAL 655 HG13 0.41 0.08 -0.06 -0.04 0.97 1.36 1zy5A1 VAL 655 HG23 0.20 -0.05 -0.23 -0.04 0.95 0.84 1zy5A1 VAL 656 H 0.30 0.60 0.07 -0.55 8.24 8.66 1zy5A1 VAL 656 HA 0.12 -0.02 0.38 -0.75 4.13 3.86 1zy5A1 VAL 656 HB 0.40 -0.03 0.16 -0.04 2.12 2.61 1zy5A1 VAL 656 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1zy5A1 VAL 656 HG23 0.15 -0.02 -0.26 -0.04 0.95 0.78 1zy5A1 ARG 657 H -0.00 0.03 0.22 -0.55 8.46 8.15 1zy5A1 ARG 657 HA 0.01 0.22 0.47 -0.75 4.34 4.28 1zy5A1 ARG 657 HB2 -0.53 -0.16 0.15 -0.04 1.90 1.32 1zy5A1 ARG 657 HB3 -0.72 0.08 -0.08 -0.04 1.80 1.04 1zy5A1 ARG 657 HG2 -0.01 0.02 0.08 -0.04 1.67 1.73 1zy5A1 ARG 657 HG3 -0.00 -0.04 0.03 -0.04 1.67 1.61 1zy5A1 ARG 657 HD2 0.00 0.09 0.03 -0.04 3.22 3.30 1zy5A1 ARG 657 HD3 0.02 -0.07 0.02 -0.04 3.22 3.15 1zy5A1 TYR 658 H 0.09 0.40 0.11 -0.55 8.29 8.34 1zy5A1 TYR 658 HA -0.05 0.05 0.83 -0.75 4.56 4.63 1zy5A1 TYR 658 HB2 -0.09 0.16 -0.08 -0.04 3.06 3.00 1zy5A1 TYR 658 HB3 -0.03 -0.00 -0.08 -0.04 2.98 2.83 1zy5A1 TYR 658 HD2 -0.03 0.09 -0.23 -0.04 7.15 6.94 1zy5A1 TYR 658 HE2 0.15 -0.03 -0.06 -0.04 6.85 6.87 1zy5A1 TYR 659 H 0.00 0.33 0.18 -0.55 8.29 8.25 1zy5A1 TYR 659 HA 0.11 0.15 0.55 -0.75 4.56 4.61 1zy5A1 TYR 659 HB2 0.08 -0.01 0.06 -0.04 3.06 3.15 1zy5A1 TYR 659 HB3 0.07 -0.03 -0.04 -0.04 2.98 2.94 1zy5A1 TYR 659 HD2 0.16 0.03 -0.17 -0.04 7.15 7.13 1zy5A1 TYR 659 HE2 0.20 -0.03 -0.07 -0.04 6.85 6.91 1zy5A1 ALA 660 H 0.25 0.33 0.23 -0.55 8.40 8.67 1zy5A1 ALA 660 HA 0.20 0.21 0.68 -0.75 4.34 4.68 1zy5A1 ALA 660 HB3 0.28 0.00 -0.08 -0.04 1.41 1.58 1zy5A1 ALA 661 H 0.28 0.35 0.22 -0.55 8.40 8.71 1zy5A1 ALA 661 HA 0.07 0.32 0.88 -0.75 4.34 4.86 1zy5A1 ALA 661 HB3 0.08 0.01 -0.00 -0.04 1.41 1.45 1zy5A1 TRP 662 H -0.16 0.53 0.39 -0.55 7.97 8.18 1zy5A1 TRP 662 HA 0.05 0.15 0.65 -0.75 4.62 4.72 1zy5A1 TRP 662 HB2 0.03 0.00 0.13 -0.04 3.23 3.35 1zy5A1 TRP 662 HB3 0.04 0.11 -0.08 -0.04 3.23 3.26 1zy5A1 TRP 662 HD1 -0.02 0.06 -0.28 -0.04 7.22 6.93 1zy5A1 TRP 662 HE1 -0.53 -0.18 -0.07 -0.04 10.20 9.38 1zy5A1 TRP 662 HE3 0.06 -0.04 -0.46 -0.04 7.59 7.12 1zy5A1 TRP 662 HZ2 -0.18 -0.03 -0.19 -0.04 7.44 7.00 1zy5A1 TRP 662 HZ3 0.06 0.01 -0.24 -0.04 7.13 6.92 1zy5A1 TRP 662 HH2 -0.14 0.03 -0.20 -0.04 7.19 6.85 1zy5A1 LEU 663 H 0.27 0.22 0.20 -0.55 8.37 8.52 1zy5A1 LEU 663 HA 0.09 0.26 1.04 -0.75 4.35 4.99 1zy5A1 LEU 663 HB2 0.08 0.01 -0.03 -0.04 1.64 1.65 1zy5A1 LEU 663 HB3 0.11 -0.00 0.14 -0.04 1.64 1.85 1zy5A1 LEU 663 HG 0.08 -0.01 -0.26 -0.04 1.64 1.41 1zy5A1 LEU 663 HD13 0.02 0.02 -0.21 -0.04 0.93 0.73 1zy5A1 LEU 663 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 1zy5A1 GLU 664 H 0.20 0.79 0.38 -0.55 8.60 9.42 1zy5A1 GLU 664 HA 0.19 0.18 1.11 -0.75 4.29 5.02 1zy5A1 GLU 664 HB2 0.42 0.03 0.17 -0.04 2.09 2.66 1zy5A1 GLU 664 HB3 0.21 0.05 -0.00 -0.04 1.99 2.20 1zy5A1 GLU 664 HG2 0.33 0.05 -0.07 -0.04 2.34 2.61 1zy5A1 GLU 664 HG3 0.32 0.03 -0.16 -0.04 2.34 2.49 1zy5A1 ARG 768 H 0.09 0.22 0.21 -0.55 8.46 8.42 1zy5A1 ARG 768 HA 0.07 0.14 0.94 -0.75 4.34 4.74 1zy5A1 ARG 768 HB2 0.05 -0.01 0.09 -0.04 1.90 1.99 1zy5A1 ARG 768 HB3 0.05 0.12 -0.02 -0.04 1.80 1.91 1zy5A1 ARG 768 HG2 0.06 0.01 -0.03 -0.04 1.67 1.66 1zy5A1 ARG 768 HG3 0.07 -0.04 -0.12 -0.04 1.67 1.53 1zy5A1 ARG 768 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 1zy5A1 ARG 768 HD3 0.04 0.04 -0.02 -0.04 3.22 3.24 1zy5A1 ARG 769 H 0.04 0.24 0.22 -0.55 8.46 8.40 1zy5A1 ARG 769 HA -0.09 0.15 0.78 -0.75 4.34 4.43 1zy5A1 ARG 769 HB2 -0.26 0.02 0.01 -0.04 1.90 1.63 1zy5A1 ARG 769 HB3 -0.42 0.02 0.01 -0.04 1.80 1.37 1zy5A1 ARG 769 HG2 0.04 -0.03 -0.10 -0.04 1.67 1.54 1zy5A1 ARG 769 HG3 0.02 0.03 -0.05 -0.04 1.67 1.63 1zy5A1 ARG 769 HD2 -0.03 0.03 -0.04 -0.04 3.22 3.14 1zy5A1 ARG 769 HD3 0.00 0.04 -0.14 -0.04 3.22 3.09 1zy5A1 ASN 770 H -0.22 0.20 0.11 -0.55 8.53 8.07 1zy5A1 ASN 770 HA -0.06 0.17 1.03 -0.75 4.76 5.15 1zy5A1 ASN 770 HB2 -0.07 -0.01 0.14 -0.04 2.88 2.89 1zy5A1 ASN 770 HB3 -0.03 0.06 -0.01 -0.04 2.79 2.77 1zy5A1 ASN 770 HD21 0.01 -0.02 -0.12 -0.04 7.03 6.86 1zy5A1 ASN 770 HD22 0.01 0.04 -0.01 -0.04 7.74 7.75 1zy5A1 PHE 771 H 0.13 0.18 0.12 -0.55 8.34 8.22 1zy5A1 PHE 771 HA 0.02 0.14 0.79 -0.75 4.62 4.81 1zy5A1 PHE 771 HB2 0.02 -0.01 0.07 -0.04 3.15 3.18 1zy5A1 PHE 771 HB3 0.01 0.09 0.02 -0.04 3.06 3.15 1zy5A1 PHE 771 HD2 0.02 0.02 -0.02 -0.04 7.28 7.26 1zy5A1 PHE 771 HE2 0.02 0.02 -0.04 -0.04 7.38 7.34 1zy5A1 PHE 771 HZ 0.02 0.00 -0.05 -0.04 7.32 7.25 1zy5A1 VAL 772 H 0.17 0.14 0.07 -0.55 8.24 8.07 1zy5A1 VAL 772 HA 0.07 0.22 0.52 -0.75 4.13 4.18 1zy5A1 VAL 772 HB 0.07 0.00 0.10 -0.04 2.12 2.25 1zy5A1 VAL 772 HG13 0.04 0.01 0.04 -0.04 0.97 1.02 1zy5A1 VAL 772 HG23 0.04 0.02 -0.04 -0.04 0.95 0.93 1zy5A1 LYS 779 HA 0.02 -0.10 0.27 -0.75 4.32 3.75 1zy5A1 LYS 779 HB2 0.05 -0.06 -0.06 -0.04 1.87 1.76 1zy5A1 LYS 779 HB3 0.03 -0.04 0.08 -0.04 1.79 1.82 1zy5A1 LYS 779 HG2 0.02 0.03 0.06 -0.04 1.46 1.53 1zy5A1 LYS 779 HG3 0.02 0.02 0.07 -0.04 1.46 1.53 1zy5A1 LYS 779 HD2 0.09 -0.09 0.02 -0.04 1.69 1.68 1zy5A1 LYS 779 HD3 0.05 0.02 0.03 -0.04 1.68 1.73 1zy5A1 LYS 779 HE2 0.05 0.01 0.03 -0.04 2.99 3.03 1zy5A1 LYS 779 HE3 0.12 -0.01 0.02 -0.04 2.99 3.09 1zy5A1 LYS 780 H 0.03 0.06 0.16 -0.55 8.42 8.11 1zy5A1 LYS 780 HA 0.01 0.19 0.81 -0.75 4.32 4.58 1zy5A1 LYS 780 HB2 0.04 -0.02 0.14 -0.04 1.87 1.99 1zy5A1 LYS 780 HB3 0.07 -0.02 -0.00 -0.04 1.79 1.79 1zy5A1 LYS 780 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1zy5A1 LYS 780 HG3 0.04 0.01 -0.03 -0.04 1.46 1.44 1zy5A1 LYS 780 HD2 0.29 -0.02 0.01 -0.04 1.69 1.93 1zy5A1 LYS 780 HD3 0.14 -0.03 0.01 -0.04 1.68 1.76 1zy5A1 LYS 780 HE2 0.14 0.01 -0.00 -0.04 2.99 3.09 1zy5A1 LYS 780 HE3 0.33 -0.05 0.05 -0.04 2.99 3.28 1zy5A1 LYS 781 H 0.06 0.17 0.14 -0.55 8.42 8.24 1zy5A1 LYS 781 HA 0.06 0.11 1.00 -0.75 4.32 4.73 1zy5A1 LYS 781 HB2 0.04 0.00 -0.03 -0.04 1.87 1.84 1zy5A1 LYS 781 HB3 0.03 0.11 -0.08 -0.04 1.79 1.80 1zy5A1 LYS 781 HG2 0.02 -0.13 -0.44 -0.04 1.46 0.87 1zy5A1 LYS 781 HG3 -0.00 0.09 -0.19 -0.04 1.46 1.31 1zy5A1 LYS 781 HD2 -0.05 0.03 -0.08 -0.04 1.69 1.55 1zy5A1 LYS 781 HD3 -0.09 0.03 -0.21 -0.04 1.68 1.37 1zy5A1 LYS 781 HE2 -0.28 -0.16 -0.02 -0.04 2.99 2.48 1zy5A1 LYS 781 HE3 -0.10 0.09 -0.04 -0.04 2.99 2.90 1zy5A1 SER 782 H 0.05 0.58 0.34 -0.55 8.46 8.88 1zy5A1 SER 782 HA 0.07 0.17 0.93 -0.75 4.49 4.91 1zy5A1 SER 782 HB2 0.04 -0.05 0.01 -0.04 3.95 3.91 1zy5A1 SER 782 HB3 0.06 0.05 0.02 -0.04 3.93 4.02 1zy5A1 THR 783 H 0.07 0.57 0.35 -0.55 8.28 8.72 1zy5A1 THR 783 HA -0.11 0.33 1.18 -0.75 4.39 5.04 1zy5A1 THR 783 HB 0.04 -0.07 0.11 -0.04 4.32 4.36 1zy5A1 THR 783 HG23 -0.76 0.00 -0.26 -0.04 1.22 0.16 1zy5A1 LEU 784 H -0.19 0.80 0.38 -0.55 8.37 8.81 1zy5A1 LEU 784 HA -0.09 0.15 0.96 -0.75 4.35 4.61 1zy5A1 LEU 784 HB2 -0.07 -0.05 0.05 -0.04 1.64 1.53 1zy5A1 LEU 784 HB3 -0.13 0.00 0.21 -0.04 1.64 1.68 1zy5A1 LEU 784 HG -0.13 0.04 -0.30 -0.04 1.64 1.22 1zy5A1 LEU 784 HD13 -0.03 0.03 -0.11 -0.04 0.93 0.78 1zy5A1 LEU 784 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 1zy5A1 PHE 785 H -0.33 0.72 0.45 -0.55 8.34 8.62 1zy5A1 PHE 785 HA -0.53 0.36 1.10 -0.75 4.62 4.78 1zy5A1 PHE 785 HB2 -2.58 -0.06 0.10 -0.04 3.15 0.57 1zy5A1 PHE 785 HB3 -1.47 -0.00 -0.07 -0.04 3.06 1.48 1zy5A1 PHE 785 HD2 -0.66 0.08 -0.12 -0.04 7.28 6.54 1zy5A1 PHE 785 HE2 -0.76 0.01 -0.09 -0.04 7.38 6.50 1zy5A1 PHE 785 HZ -0.14 0.01 -0.10 -0.04 7.32 7.06 1zy5A1 ILE 786 H -0.28 0.56 0.31 -0.55 8.25 8.29 1zy5A1 ILE 786 HA -0.10 0.28 1.15 -0.75 4.18 4.76 1zy5A1 ILE 786 HB -0.07 -0.10 0.16 -0.04 1.89 1.85 1zy5A1 ILE 786 HG12 -0.00 0.04 -0.10 -0.04 1.49 1.39 1zy5A1 ILE 786 HG13 -0.12 -0.08 -0.62 -0.04 1.21 0.34 1zy5A1 ILE 786 HG23 0.08 0.02 -0.14 -0.04 0.93 0.84 1zy5A1 ILE 786 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.74 1zy5A1 GLN 787 H 0.10 0.69 0.26 -0.55 8.47 8.98 1zy5A1 GLN 787 HA 0.07 0.11 0.76 -0.75 4.36 4.55 1zy5A1 GLN 787 HB2 0.38 -0.04 -0.02 -0.04 2.15 2.44 1zy5A1 GLN 787 HB3 0.29 -0.09 0.19 -0.04 2.02 2.37 1zy5A1 GLN 787 HG2 0.15 0.04 -0.22 -0.04 2.40 2.33 1zy5A1 GLN 787 HG3 0.09 -0.00 -0.08 -0.04 2.39 2.35 1zy5A1 GLN 787 HE21 -0.59 -0.00 -0.09 -0.04 6.97 6.25 1zy5A1 GLN 787 HE22 -2.16 0.03 -0.12 -0.04 7.69 5.41 1zy5A1 MET 788 H 0.11 0.67 0.42 -0.55 8.47 9.12 1zy5A1 MET 788 HA -0.10 0.18 1.09 -0.75 4.52 4.94 1zy5A1 MET 788 HB2 -0.10 0.01 0.08 -0.04 2.15 2.10 1zy5A1 MET 788 HB3 -0.32 0.03 0.10 -0.04 2.03 1.80 1zy5A1 MET 788 HG2 -1.18 0.03 -0.15 -0.04 2.63 1.29 1zy5A1 MET 788 HG3 -0.28 0.04 -0.30 -0.04 2.56 1.98 1zy5A1 MET 788 HE3 -0.04 0.01 -0.10 -0.04 2.10 1.93 1zy5A1 GLU 789 H -0.04 0.58 0.29 -0.55 8.60 8.88 1zy5A1 GLU 789 HA 0.45 0.05 0.50 -0.75 4.29 4.54 1zy5A1 GLU 789 HB2 0.07 0.04 0.20 -0.04 2.09 2.36 1zy5A1 GLU 789 HB3 0.01 -0.07 0.24 -0.04 1.99 2.13 1zy5A1 GLU 789 HG2 0.04 0.00 -0.32 -0.04 2.34 2.02 1zy5A1 GLU 789 HG3 0.16 0.04 0.02 -0.04 2.34 2.52 1zy5A1 TYR 790 H 0.18 0.22 0.23 -0.55 8.29 8.37 1zy5A1 TYR 790 HA -0.07 0.08 0.61 -0.75 4.56 4.42 1zy5A1 TYR 790 HB2 0.04 -0.11 -0.22 -0.04 3.06 2.73 1zy5A1 TYR 790 HB3 -0.02 0.08 -0.00 -0.04 2.98 3.00 1zy5A1 TYR 790 HD2 -0.02 -0.01 -0.11 -0.04 7.15 6.96 1zy5A1 TYR 790 HE2 -0.10 0.01 -0.10 -0.04 6.85 6.62 1zy5A1 CYS 791 H -0.48 0.21 0.13 -0.55 8.50 7.82 1zy5A1 CYS 791 HA -0.27 0.12 0.78 -0.75 4.58 4.45 1zy5A1 CYS 791 HB2 -0.91 0.02 0.12 -0.04 2.97 2.15 1zy5A1 CYS 791 HB3 -0.16 -0.02 -0.04 -0.04 2.97 2.71 1zy5A1 GLU 792 H -0.26 0.17 0.11 -0.55 8.60 8.06 1zy5A1 GLU 792 HA -0.30 0.28 1.09 -0.75 4.29 4.60 1zy5A1 GLU 792 HB2 -0.11 0.02 0.16 -0.04 2.09 2.13 1zy5A1 GLU 792 HB3 -0.58 0.02 -0.13 -0.04 1.99 1.25 1zy5A1 GLU 792 HG2 -0.21 -0.01 0.01 -0.04 2.34 2.09 1zy5A1 GLU 792 HG3 -0.08 0.02 -0.07 -0.04 2.34 2.17 1zy5A1 ASN 793 H -0.04 0.10 -0.05 -0.55 8.53 7.99 1zy5A1 ASN 793 HA 0.00 0.26 0.99 -0.75 4.76 5.25 1zy5A1 ASN 793 HB2 0.02 0.10 0.14 -0.04 2.88 3.09 1zy5A1 ASN 793 HB3 0.02 0.05 0.10 -0.04 2.79 2.92 1zy5A1 ASN 793 HD21 0.00 -0.00 -0.04 -0.04 7.03 6.95 1zy5A1 ASN 793 HD22 0.01 0.06 0.00 -0.04 7.74 7.77 1zy5A1 GLY 794 H 0.06 0.06 -0.28 -0.55 8.43 7.72 1zy5A1 GLY 794 HA2 0.08 0.00 0.28 -0.51 4.01 3.86 1zy5A1 GLY 794 HA3 0.06 0.21 0.70 -0.51 4.01 4.47 1zy5A1 THR 795 H 0.06 0.07 0.18 -0.55 8.28 8.04 1zy5A1 THR 795 HA -0.03 0.23 0.94 -0.75 4.39 4.78 1zy5A1 THR 795 HB -0.20 0.24 0.12 -0.04 4.32 4.44 1zy5A1 THR 795 HG23 -0.24 0.04 -0.23 -0.04 1.22 0.75 1zy5A1 LEU 796 H -0.06 0.75 0.30 -0.55 8.37 8.81 1zy5A1 LEU 796 HA 0.00 0.08 0.40 -0.75 4.35 4.07 1zy5A1 LEU 796 HB2 -0.02 0.10 0.13 -0.04 1.64 1.81 1zy5A1 LEU 796 HB3 -0.02 -0.01 0.20 -0.04 1.64 1.77 1zy5A1 LEU 796 HG 0.01 -0.03 -0.13 -0.04 1.64 1.44 1zy5A1 LEU 796 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.90 1zy5A1 LEU 796 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 1zy5A1 TYR 797 H 0.12 0.21 -0.33 -0.55 8.29 7.74 1zy5A1 TYR 797 HA 0.09 0.10 0.35 -0.75 4.56 4.34 1zy5A1 TYR 797 HB2 0.00 -0.09 -0.17 -0.04 3.06 2.75 1zy5A1 TYR 797 HB3 0.01 -0.02 -0.06 -0.04 2.98 2.86 1zy5A1 TYR 797 HD2 0.10 -0.02 -0.11 -0.04 7.15 7.08 1zy5A1 TYR 797 HE2 0.00 0.03 -0.05 -0.04 6.85 6.79 1zy5A1 ASP 798 H 0.16 0.04 -0.27 -0.55 8.40 7.78 1zy5A1 ASP 798 HA 0.05 0.08 0.32 -0.75 4.63 4.33 1zy5A1 ASP 798 HB2 0.06 0.12 0.14 -0.04 2.71 2.98 1zy5A1 ASP 798 HB3 0.05 0.08 -0.00 -0.04 2.70 2.79 1zy5A1 LEU 799 H 0.01 0.37 -0.31 -0.55 8.37 7.90 1zy5A1 LEU 799 HA -0.02 0.05 0.31 -0.75 4.35 3.94 1zy5A1 LEU 799 HB2 0.00 0.06 0.13 -0.04 1.64 1.79 1zy5A1 LEU 799 HB3 -0.02 0.04 0.01 -0.04 1.64 1.64 1zy5A1 LEU 799 HG -0.01 -0.03 -0.04 -0.04 1.64 1.52 1zy5A1 LEU 799 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 1zy5A1 LEU 799 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.77 1zy5A1 ILE 800 H -0.10 0.70 -0.06 -0.55 8.25 8.24 1zy5A1 ILE 800 HA -0.17 -0.07 0.46 -0.75 4.18 3.64 1zy5A1 ILE 800 HB -0.38 0.05 0.17 -0.04 1.89 1.68 1zy5A1 ILE 800 HG12 -0.12 0.01 -0.01 -0.04 1.49 1.32 1zy5A1 ILE 800 HG13 -0.08 0.08 0.07 -0.04 1.21 1.24 1zy5A1 ILE 800 HG23 -0.54 0.00 -0.11 -0.04 0.93 0.24 1zy5A1 ILE 800 HD13 -0.01 -0.03 -0.16 -0.04 0.88 0.64 1zy5A1 HIS 801 H -0.22 0.51 -0.19 -0.55 8.41 7.97 1zy5A1 HIS 801 HA -0.11 0.13 0.73 -0.75 4.63 4.63 1zy5A1 HIS 801 HB2 -0.31 0.06 0.06 -0.04 3.26 3.02 1zy5A1 HIS 801 HB3 -0.16 -0.03 0.15 -0.04 3.20 3.11 1zy5A1 HIS 801 HD2 -1.30 0.07 0.04 -0.04 6.97 5.74 1zy5A1 HIS 801 HE1 0.08 -0.02 -0.03 -0.04 7.75 7.74 1zy5A1 SER 802 H -0.05 0.24 -0.24 -0.55 8.46 7.87 1zy5A1 SER 802 HA -0.00 0.18 0.94 -0.75 4.49 4.85 1zy5A1 SER 802 HB2 -0.00 0.12 0.02 -0.04 3.95 4.05 1zy5A1 SER 802 HB3 0.00 -0.06 0.12 -0.04 3.93 3.95 1zy5A1 GLU 803 H -0.05 0.14 0.03 -0.55 8.60 8.17 1zy5A1 GLU 803 HA -0.03 0.24 0.98 -0.75 4.29 4.73 1zy5A1 GLU 803 HB2 -0.03 0.13 0.04 -0.04 2.09 2.18 1zy5A1 GLU 803 HB3 -0.03 -0.05 -0.05 -0.04 1.99 1.81 1zy5A1 GLU 803 HG2 -0.02 -0.01 0.06 -0.04 2.34 2.33 1zy5A1 GLU 803 HG3 -0.01 0.05 -0.15 -0.04 2.34 2.19 1zy5A1 ASN 804 H -0.07 0.14 0.03 -0.55 8.53 8.09 1zy5A1 ASN 804 HA -0.10 0.06 0.40 -0.75 4.76 4.36 1zy5A1 ASN 804 HB2 -0.07 -0.04 0.24 -0.04 2.88 2.97 1zy5A1 ASN 804 HB3 -0.08 0.01 0.07 -0.04 2.79 2.75 1zy5A1 ASN 804 HD21 -0.04 0.04 -0.19 -0.04 7.03 6.80 1zy5A1 ASN 804 HD22 -0.05 0.01 -0.12 -0.04 7.74 7.54 1zy5A1 LEU 805 H -0.09 0.23 0.02 -0.55 8.37 7.98 1zy5A1 LEU 805 HA -0.02 0.07 0.40 -0.75 4.35 4.04 1zy5A1 LEU 805 HB2 -0.04 0.03 -0.05 -0.04 1.64 1.53 1zy5A1 LEU 805 HB3 -0.08 0.06 0.09 -0.04 1.64 1.67 1zy5A1 LEU 805 HG 0.07 0.15 -0.13 -0.04 1.64 1.70 1zy5A1 LEU 805 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 1zy5A1 LEU 805 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.79 1zy5A1 ASN 806 H -0.11 0.02 -0.30 -0.55 8.53 7.60 1zy5A1 ASN 806 HA -0.02 0.21 0.41 -0.75 4.76 4.60 1zy5A1 ASN 806 HB2 -0.23 0.24 -0.03 -0.04 2.88 2.81 1zy5A1 ASN 806 HB3 -0.24 0.01 -0.25 -0.04 2.79 2.27 1zy5A1 ASN 806 HD21 -0.16 -0.01 -0.03 -0.04 7.03 6.79 1zy5A1 ASN 806 HD22 -0.19 0.02 -0.04 -0.04 7.74 7.48 1zy5A1 GLN 807 H -0.04 0.34 -0.64 -0.55 8.47 7.58 1zy5A1 GLN 807 HA -0.05 0.17 0.85 -0.75 4.36 4.59 1zy5A1 GLN 807 HB2 -0.05 0.13 0.04 -0.04 2.15 2.23 1zy5A1 GLN 807 HB3 -0.05 -0.06 0.14 -0.04 2.02 2.00 1zy5A1 GLN 807 HG2 -0.08 0.02 -0.11 -0.04 2.40 2.18 1zy5A1 GLN 807 HG3 -0.08 -0.04 -0.10 -0.04 2.39 2.12 1zy5A1 GLN 807 HE21 -0.06 -0.02 -0.01 -0.04 6.97 6.84 1zy5A1 GLN 807 HE22 -0.09 -0.03 -0.02 -0.04 7.69 7.51 1zy5A1 GLN 808 H -0.03 0.58 -0.13 -0.55 8.47 8.35 1zy5A1 GLN 808 HA -0.09 0.11 0.89 -0.75 4.36 4.51 1zy5A1 GLN 808 HB2 -0.04 0.09 0.29 -0.04 2.15 2.46 1zy5A1 GLN 808 HB3 -0.06 -0.16 0.15 -0.04 2.02 1.91 1zy5A1 GLN 808 HG2 -0.05 -0.01 -0.01 -0.04 2.40 2.29 1zy5A1 GLN 808 HG3 -0.04 0.07 -0.05 -0.04 2.39 2.33 1zy5A1 GLN 808 HE21 -0.03 -0.04 -0.04 -0.04 6.97 6.82 1zy5A1 GLN 808 HE22 -0.04 0.30 -0.07 -0.04 7.69 7.84 1zy5A1 ARG 809 H -0.19 0.32 -0.05 -0.55 8.46 7.98 1zy5A1 ARG 809 HA -1.57 0.14 0.35 -0.75 4.34 2.50 1zy5A1 ARG 809 HB2 -0.17 0.12 0.10 -0.04 1.90 1.91 1zy5A1 ARG 809 HB3 -0.07 -0.08 0.13 -0.04 1.80 1.74 1zy5A1 ARG 809 HG2 0.31 -0.05 -0.17 -0.04 1.67 1.73 1zy5A1 ARG 809 HG3 -0.11 0.05 0.03 -0.04 1.67 1.60 1zy5A1 ARG 809 HD2 0.09 0.06 0.04 -0.04 3.22 3.37 1zy5A1 ARG 809 HD3 0.11 -0.04 0.01 -0.04 3.22 3.26 1zy5A1 ASP 810 H -0.07 0.14 -0.01 -0.55 8.40 7.91 1zy5A1 ASP 810 HA 0.14 0.10 0.38 -0.75 4.63 4.49 1zy5A1 ASP 810 HB2 -0.07 0.00 0.07 -0.04 2.71 2.68 1zy5A1 ASP 810 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.64 1zy5A1 GLU 811 H -0.09 0.09 -0.45 -0.55 8.60 7.60 1zy5A1 GLU 811 HA 0.02 0.03 0.48 -0.75 4.29 4.07 1zy5A1 GLU 811 HB2 -0.04 -0.07 0.08 -0.04 2.09 2.02 1zy5A1 GLU 811 HB3 -0.03 0.24 0.16 -0.04 1.99 2.32 1zy5A1 GLU 811 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.34 1zy5A1 GLU 811 HG3 0.03 -0.01 -0.14 -0.04 2.34 2.17 1zy5A1 TYR 812 H -0.17 0.62 0.08 -0.55 8.29 8.28 1zy5A1 TYR 812 HA 0.04 0.02 0.49 -0.75 4.56 4.36 1zy5A1 TYR 812 HB2 -0.01 -0.06 0.01 -0.04 3.06 2.95 1zy5A1 TYR 812 HB3 -0.08 0.10 0.02 -0.04 2.98 2.98 1zy5A1 TYR 812 HD2 -0.40 0.09 -0.25 -0.04 7.15 6.56 1zy5A1 TYR 812 HE2 -0.76 0.07 -0.05 -0.04 6.85 6.07 1zy5A1 TRP 813 H 0.18 0.50 -0.24 -0.55 7.97 7.86 1zy5A1 TRP 813 HA 0.32 0.05 0.43 -0.75 4.62 4.67 1zy5A1 TRP 813 HB2 0.05 0.08 0.12 -0.04 3.23 3.44 1zy5A1 TRP 813 HB3 0.14 -0.00 -0.04 -0.04 3.23 3.28 1zy5A1 TRP 813 HD1 -0.08 -0.03 -0.15 -0.04 7.22 6.92 1zy5A1 TRP 813 HE1 0.14 -0.01 0.00 -0.04 10.20 10.29 1zy5A1 TRP 813 HE3 0.24 -0.05 0.03 -0.04 7.59 7.78 1zy5A1 TRP 813 HZ2 0.18 -0.11 -0.02 -0.04 7.44 7.46 1zy5A1 TRP 813 HZ3 0.10 0.00 -0.07 -0.04 7.13 7.12 1zy5A1 TRP 813 HH2 0.21 -0.02 -0.19 -0.04 7.19 7.15 1zy5A1 ARG 814 H 0.25 0.46 -0.13 -0.55 8.46 8.49 1zy5A1 ARG 814 HA 0.16 0.01 0.42 -0.75 4.34 4.17 1zy5A1 ARG 814 HB2 0.11 0.01 0.18 -0.04 1.90 2.15 1zy5A1 ARG 814 HB3 0.09 0.13 0.24 -0.04 1.80 2.21 1zy5A1 ARG 814 HG2 0.03 0.01 -0.20 -0.04 1.67 1.47 1zy5A1 ARG 814 HG3 0.06 -0.06 0.03 -0.04 1.67 1.66 1zy5A1 ARG 814 HD2 0.04 -0.00 -0.03 -0.04 3.22 3.19 1zy5A1 ARG 814 HD3 0.04 -0.09 -0.01 -0.04 3.22 3.13 1zy5A1 LEU 815 H 0.13 0.60 -0.07 -0.55 8.37 8.49 1zy5A1 LEU 815 HA -0.01 -0.01 0.45 -0.75 4.35 4.02 1zy5A1 LEU 815 HB2 0.12 0.11 0.13 -0.04 1.64 1.96 1zy5A1 LEU 815 HB3 0.05 -0.07 -0.01 -0.04 1.64 1.57 1zy5A1 LEU 815 HG 0.05 0.14 0.10 -0.04 1.64 1.90 1zy5A1 LEU 815 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 1zy5A1 LEU 815 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 1zy5A1 PHE 816 H 0.27 0.61 -0.20 -0.55 8.34 8.46 1zy5A1 PHE 816 HA -0.10 -0.03 0.36 -0.75 4.62 4.10 1zy5A1 PHE 816 HB2 -0.28 0.11 0.13 -0.04 3.15 3.08 1zy5A1 PHE 816 HB3 0.01 0.10 0.16 -0.04 3.06 3.29 1zy5A1 PHE 816 HD2 -0.14 0.01 -0.05 -0.04 7.28 7.05 1zy5A1 PHE 816 HE2 -0.06 0.02 -0.10 -0.04 7.38 7.20 1zy5A1 PHE 816 HZ -0.06 0.04 -0.11 -0.04 7.32 7.15 1zy5A1 ARG 817 H 0.21 0.63 -0.22 -0.55 8.46 8.53 1zy5A1 ARG 817 HA -0.09 -0.01 0.42 -0.75 4.34 3.91 1zy5A1 ARG 817 HB2 0.18 0.07 0.11 -0.04 1.90 2.22 1zy5A1 ARG 817 HB3 0.10 0.14 0.17 -0.04 1.80 2.16 1zy5A1 ARG 817 HG2 0.05 -0.06 -0.14 -0.04 1.67 1.49 1zy5A1 ARG 817 HG3 0.05 -0.02 0.03 -0.04 1.67 1.69 1zy5A1 ARG 817 HD2 0.08 -0.02 -0.01 -0.04 3.22 3.22 1zy5A1 ARG 817 HD3 0.06 -0.02 -0.03 -0.04 3.22 3.19 1zy5A1 GLN 818 H -0.07 0.53 -0.17 -0.55 8.47 8.21 1zy5A1 GLN 818 HA -0.17 0.01 0.47 -0.75 4.36 3.91 1zy5A1 GLN 818 HB2 -0.28 0.14 0.22 -0.04 2.15 2.19 1zy5A1 GLN 818 HB3 -0.93 -0.08 0.06 -0.04 2.02 1.03 1zy5A1 GLN 818 HG2 -0.44 -0.04 0.04 -0.04 2.40 1.92 1zy5A1 GLN 818 HG3 -0.16 0.27 0.07 -0.04 2.39 2.53 1zy5A1 GLN 818 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 1zy5A1 GLN 818 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1zy5A1 ILE 819 H -0.14 0.62 -0.12 -0.55 8.25 8.07 1zy5A1 ILE 819 HA -0.09 -0.01 0.41 -0.75 4.18 3.74 1zy5A1 ILE 819 HB -0.18 0.18 0.14 -0.04 1.89 1.99 1zy5A1 ILE 819 HG12 -0.07 -0.08 -0.01 -0.04 1.49 1.29 1zy5A1 ILE 819 HG13 -0.07 0.20 0.05 -0.04 1.21 1.35 1zy5A1 ILE 819 HG23 -0.11 -0.03 -0.11 -0.04 0.93 0.64 1zy5A1 ILE 819 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 1zy5A1 LEU 820 H -0.28 0.61 -0.15 -0.55 8.37 8.01 1zy5A1 LEU 820 HA -0.20 -0.05 0.41 -0.75 4.35 3.77 1zy5A1 LEU 820 HB2 -0.22 0.18 0.16 -0.04 1.64 1.72 1zy5A1 LEU 820 HB3 -0.15 -0.05 -0.02 -0.04 1.64 1.37 1zy5A1 LEU 820 HG -0.98 0.12 0.01 -0.04 1.64 0.74 1zy5A1 LEU 820 HD13 -0.30 -0.01 -0.11 -0.04 0.93 0.47 1zy5A1 LEU 820 HD23 -0.23 -0.02 0.00 -0.04 0.89 0.60 1zy5A1 GLU 821 H -0.02 0.58 -0.18 -0.55 8.60 8.44 1zy5A1 GLU 821 HA 0.04 -0.01 0.40 -0.75 4.29 3.97 1zy5A1 GLU 821 HB2 0.32 0.11 0.17 -0.04 2.09 2.65 1zy5A1 GLU 821 HB3 0.27 -0.07 0.01 -0.04 1.99 2.17 1zy5A1 GLU 821 HG2 0.07 0.14 0.06 -0.04 2.34 2.57 1zy5A1 GLU 821 HG3 0.20 -0.03 -0.01 -0.04 2.34 2.47 1zy5A1 ALA 822 H 0.05 0.60 -0.17 -0.55 8.40 8.33 1zy5A1 ALA 822 HA -0.21 -0.03 0.39 -0.75 4.34 3.73 1zy5A1 ALA 822 HB3 0.06 0.05 0.11 -0.04 1.41 1.59 1zy5A1 LEU 823 H -0.11 0.75 -0.03 -0.55 8.37 8.44 1zy5A1 LEU 823 HA -0.28 -0.02 0.42 -0.75 4.35 3.71 1zy5A1 LEU 823 HB2 -0.17 0.11 0.18 -0.04 1.64 1.72 1zy5A1 LEU 823 HB3 -0.38 -0.11 0.02 -0.04 1.64 1.13 1zy5A1 LEU 823 HG -0.14 0.16 0.05 -0.04 1.64 1.67 1zy5A1 LEU 823 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.71 1zy5A1 LEU 823 HD23 -0.17 -0.03 0.00 -0.04 0.89 0.65 1zy5A1 SER 824 H -0.08 0.76 -0.12 -0.55 8.46 8.47 1zy5A1 SER 824 HA -0.01 -0.12 0.42 -0.75 4.49 4.02 1zy5A1 SER 824 HB2 0.02 -0.10 0.05 -0.04 3.95 3.88 1zy5A1 SER 824 HB3 -0.01 0.03 0.02 -0.04 3.93 3.93 1zy5A1 TYR 825 H 0.00 0.49 -0.27 -0.55 8.29 7.96 1zy5A1 TYR 825 HA -0.04 0.03 0.42 -0.75 4.56 4.22 1zy5A1 TYR 825 HB2 -0.27 0.01 0.12 -0.04 3.06 2.87 1zy5A1 TYR 825 HB3 -0.39 0.13 0.18 -0.04 2.98 2.86 1zy5A1 TYR 825 HD2 -0.01 0.00 -0.08 -0.04 7.15 7.03 1zy5A1 TYR 825 HE2 0.06 -0.01 -0.06 -0.04 6.85 6.80 1zy5A1 ILE 826 H 0.00 0.62 -0.01 -0.55 8.25 8.31 1zy5A1 ILE 826 HA -0.05 0.05 0.36 -0.75 4.18 3.78 1zy5A1 ILE 826 HB -0.09 0.00 0.17 -0.04 1.89 1.93 1zy5A1 ILE 826 HG12 0.32 -0.01 -0.03 -0.04 1.49 1.73 1zy5A1 ILE 826 HG13 0.17 0.17 0.05 -0.04 1.21 1.56 1zy5A1 ILE 826 HG23 0.27 0.01 -0.24 -0.04 0.93 0.92 1zy5A1 ILE 826 HD13 0.17 -0.04 -0.16 -0.04 0.88 0.81 1zy5A1 HIS 827 H -0.14 0.77 0.02 -0.55 8.41 8.51 1zy5A1 HIS 827 HA 0.01 0.14 0.48 -0.75 4.63 4.51 1zy5A1 HIS 827 HB2 0.00 0.05 0.15 -0.04 3.26 3.42 1zy5A1 HIS 827 HB3 0.01 -0.09 0.11 -0.04 3.20 3.18 1zy5A1 HIS 827 HD2 0.07 0.31 0.07 -0.04 6.97 7.37 1zy5A1 HIS 827 HE1 0.03 -0.03 0.01 -0.04 7.75 7.72 1zy5A1 SER 828 H -0.03 0.46 -0.43 -0.55 8.46 7.92 1zy5A1 SER 828 HA -0.01 -0.05 0.45 -0.75 4.49 4.13 1zy5A1 SER 828 HB2 -0.04 -0.10 0.14 -0.04 3.95 3.91 1zy5A1 SER 828 HB3 -0.03 0.14 0.20 -0.04 3.93 4.20 1zy5A1 GLN 829 H -0.10 0.48 -0.43 -0.55 8.47 7.88 1zy5A1 GLN 829 HA -0.08 0.15 0.82 -0.75 4.36 4.50 1zy5A1 GLN 829 HB2 -0.13 0.06 0.10 -0.04 2.15 2.14 1zy5A1 GLN 829 HB3 -0.11 -0.04 0.14 -0.04 2.02 1.97 1zy5A1 GLN 829 HG2 -0.43 0.16 -0.03 -0.04 2.40 2.06 1zy5A1 GLN 829 HG3 -0.29 -0.03 -0.03 -0.04 2.39 2.00 1zy5A1 GLN 829 HE21 -0.10 -0.03 -0.08 -0.04 6.97 6.72 1zy5A1 GLN 829 HE22 -0.23 -0.04 -0.28 -0.04 7.69 7.11 1zy5A1 GLY 830 H -0.00 0.52 -0.26 -0.55 8.43 8.15 1zy5A1 GLY 830 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.79 1zy5A1 GLY 830 HA3 -0.02 0.05 0.46 -0.51 4.01 3.99 1zy5A1 ILE 831 H 0.03 0.24 -0.24 -0.55 8.25 7.73 1zy5A1 ILE 831 HA 0.03 0.16 0.70 -0.75 4.18 4.31 1zy5A1 ILE 831 HB 0.06 0.04 -0.08 -0.04 1.89 1.87 1zy5A1 ILE 831 HG12 -0.06 -0.00 -0.12 -0.04 1.49 1.26 1zy5A1 ILE 831 HG13 -0.05 0.11 -0.27 -0.04 1.21 0.96 1zy5A1 ILE 831 HG23 0.07 -0.03 -0.25 -0.04 0.93 0.68 1zy5A1 ILE 831 HD13 -0.15 -0.00 -0.15 -0.04 0.88 0.53 1zy5A1 ILE 832 H 0.11 0.32 0.08 -0.55 8.25 8.22 1zy5A1 ILE 832 HA 0.23 0.10 0.85 -0.75 4.18 4.60 1zy5A1 ILE 832 HB 0.16 0.09 -0.01 -0.04 1.89 2.09 1zy5A1 ILE 832 HG12 0.01 -0.06 -0.18 -0.04 1.49 1.22 1zy5A1 ILE 832 HG13 0.06 0.08 -0.52 -0.04 1.21 0.78 1zy5A1 ILE 832 HG23 0.17 -0.03 -0.12 -0.04 0.93 0.91 1zy5A1 ILE 832 HD13 0.10 0.01 -0.25 -0.04 0.88 0.70 1zy5A1 HIS 833 H 0.31 0.11 0.08 -0.55 8.41 8.37 1zy5A1 HIS 833 HA 0.20 0.16 0.44 -0.75 4.63 4.67 1zy5A1 HIS 833 HB2 -0.10 0.08 0.05 -0.04 3.26 3.25 1zy5A1 HIS 833 HB3 -0.03 -0.09 0.11 -0.04 3.20 3.16 1zy5A1 HIS 833 HD2 -1.34 0.03 -0.15 -0.04 6.97 5.47 1zy5A1 HIS 833 HE1 -0.12 0.31 -0.37 -0.04 7.75 7.52 1zy5A1 ARG 834 H 0.18 0.02 -0.06 -0.55 8.46 8.04 1zy5A1 ARG 834 HA 0.03 -0.02 0.26 -0.75 4.34 3.86 1zy5A1 ARG 834 HB2 0.03 0.22 0.22 -0.04 1.90 2.33 1zy5A1 ARG 834 HB3 -0.01 0.01 0.05 -0.04 1.80 1.81 1zy5A1 ARG 834 HG2 0.12 -0.11 -0.20 -0.04 1.67 1.44 1zy5A1 ARG 834 HG3 0.11 0.22 -0.62 -0.04 1.67 1.34 1zy5A1 ARG 834 HD2 0.07 0.05 -0.30 -0.04 3.22 2.99 1zy5A1 ARG 834 HD3 0.09 0.04 -0.11 -0.04 3.22 3.20 1zy5A1 ASP 835 H 0.56 0.06 -0.63 -0.55 8.40 7.84 1zy5A1 ASP 835 HA 0.07 0.24 0.75 -0.75 4.63 4.93 1zy5A1 ASP 835 HB2 0.05 -0.01 -0.19 -0.04 2.71 2.52 1zy5A1 ASP 835 HB3 0.10 0.11 0.03 -0.04 2.70 2.91 1zy5A1 LEU 836 H 0.03 0.02 -0.14 -0.55 8.37 7.74 1zy5A1 LEU 836 HA -0.46 0.10 0.43 -0.75 4.35 3.67 1zy5A1 LEU 836 HB2 -0.30 -0.13 0.07 -0.04 1.64 1.24 1zy5A1 LEU 836 HB3 -0.10 0.04 0.03 -0.04 1.64 1.57 1zy5A1 LEU 836 HG -0.21 0.02 -0.21 -0.04 1.64 1.19 1zy5A1 LEU 836 HD13 -0.54 0.00 -0.04 -0.04 0.93 0.32 1zy5A1 LEU 836 HD23 -0.10 -0.00 -0.07 -0.04 0.89 0.67 1zy5A1 LYS 837 H -0.27 0.29 0.21 -0.55 8.42 8.10 1zy5A1 LYS 837 HA -0.70 0.18 0.42 -0.75 4.32 3.47 1zy5A1 LYS 837 HB2 -0.92 -0.02 0.07 -0.04 1.87 0.96 1zy5A1 LYS 837 HB3 -0.63 0.20 -0.19 -0.04 1.79 1.13 1zy5A1 LYS 837 HG2 -0.17 0.19 -0.14 -0.04 1.46 1.30 1zy5A1 LYS 837 HG3 -0.23 -0.29 -0.18 -0.04 1.46 0.72 1zy5A1 LYS 837 HD2 -0.09 -0.04 -0.07 -0.04 1.69 1.45 1zy5A1 LYS 837 HD3 -0.05 0.07 -0.15 -0.04 1.68 1.51 1zy5A1 LYS 837 HE2 -0.03 0.13 -0.07 -0.04 2.99 2.98 1zy5A1 LYS 837 HE3 -0.08 -0.10 -0.10 -0.04 2.99 2.67 1zy5A1 PRO 838 HA -0.08 0.09 0.41 -0.51 4.44 4.36 1zy5A1 PRO 838 HB2 0.22 0.00 0.04 -0.04 2.28 2.51 1zy5A1 PRO 838 HB3 0.11 0.02 -0.11 -0.04 2.02 2.00 1zy5A1 PRO 838 HG2 0.23 0.12 0.02 -0.04 2.03 2.36 1zy5A1 PRO 838 HG3 0.06 0.10 0.02 -0.04 2.03 2.17 1zy5A1 PRO 838 HD2 -0.34 0.11 0.14 -0.04 3.68 3.55 1zy5A1 PRO 838 HD3 -0.65 0.21 0.15 -0.04 3.65 3.31 1zy5A1 MET 839 H -0.16 0.19 -0.23 -0.55 8.47 7.73 1zy5A1 MET 839 HA -0.16 -0.04 0.37 -0.75 4.52 3.94 1zy5A1 MET 839 HB2 -0.18 0.06 -0.01 -0.04 2.15 1.97 1zy5A1 MET 839 HB3 -0.18 0.07 0.04 -0.04 2.03 1.92 1zy5A1 MET 839 HG2 -0.40 -0.06 -0.01 -0.04 2.63 2.11 1zy5A1 MET 839 HG3 -0.43 -0.03 0.00 -0.04 2.56 2.06 1zy5A1 MET 839 HE3 -0.15 0.01 -0.03 -0.04 2.10 1.90 1zy5A1 ASN 840 H -0.23 0.44 -0.43 -0.55 8.53 7.76 1zy5A1 ASN 840 HA -0.35 0.16 0.76 -0.75 4.76 4.58 1zy5A1 ASN 840 HB2 -0.16 -0.13 0.13 -0.04 2.88 2.69 1zy5A1 ASN 840 HB3 0.00 0.19 0.17 -0.04 2.79 3.11 1zy5A1 ASN 840 HD21 0.05 -0.09 0.01 -0.04 7.03 6.96 1zy5A1 ASN 840 HD22 0.15 0.22 0.07 -0.04 7.74 8.13 1zy5A1 ILE 841 H -0.30 0.40 -0.19 -0.55 8.25 7.60 1zy5A1 ILE 841 HA -0.10 0.14 0.87 -0.75 4.18 4.34 1zy5A1 ILE 841 HB -0.11 -0.07 0.24 -0.04 1.89 1.90 1zy5A1 ILE 841 HG12 -0.14 0.03 -0.08 -0.04 1.49 1.25 1zy5A1 ILE 841 HG13 -0.19 0.06 -0.19 -0.04 1.21 0.86 1zy5A1 ILE 841 HG23 -0.04 0.01 -0.11 -0.04 0.93 0.75 1zy5A1 ILE 841 HD13 -0.09 -0.02 -0.15 -0.04 0.88 0.58 1zy5A1 PHE 842 H 0.11 0.59 0.12 -0.55 8.34 8.61 1zy5A1 PHE 842 HA 0.01 0.10 0.63 -0.75 4.62 4.61 1zy5A1 PHE 842 HB2 0.03 0.06 0.06 -0.04 3.15 3.26 1zy5A1 PHE 842 HB3 0.00 -0.02 -0.01 -0.04 3.06 2.99 1zy5A1 PHE 842 HD2 0.02 0.12 -0.06 -0.04 7.28 7.32 1zy5A1 PHE 842 HE2 0.04 -0.05 -0.07 -0.04 7.38 7.27 1zy5A1 PHE 842 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.29 1zy5A1 ILE 843 H 0.15 0.61 0.05 -0.55 8.25 8.51 1zy5A1 ILE 843 HA 0.07 0.20 0.60 -0.75 4.18 4.29 1zy5A1 ILE 843 HB 0.05 0.05 -0.19 -0.04 1.89 1.76 1zy5A1 ILE 843 HG12 0.02 -0.11 -0.57 -0.04 1.49 0.79 1zy5A1 ILE 843 HG13 0.02 0.01 -0.45 -0.04 1.21 0.75 1zy5A1 ILE 843 HG23 0.03 0.04 -0.24 -0.04 0.93 0.72 1zy5A1 ILE 843 HD13 0.01 0.03 -0.28 -0.04 0.88 0.60 1zy5A1 ASP 844 H 0.07 0.61 0.07 -0.55 8.40 8.61 1zy5A1 ASP 844 HA 0.04 0.13 0.65 -0.75 4.63 4.69 1zy5A1 ASP 844 HB2 0.04 -0.09 0.17 -0.04 2.71 2.79 1zy5A1 ASP 844 HB3 0.06 0.10 -0.01 -0.04 2.70 2.81 1zy5A1 GLU 845 H 0.03 0.17 0.15 -0.55 8.60 8.39 1zy5A1 GLU 845 HA 0.02 0.19 0.41 -0.75 4.29 4.16 1zy5A1 GLU 845 HB2 0.02 0.06 0.14 -0.04 2.09 2.27 1zy5A1 GLU 845 HB3 0.02 0.00 0.12 -0.04 1.99 2.09 1zy5A1 GLU 845 HG2 0.03 -0.09 0.03 -0.04 2.34 2.27 1zy5A1 GLU 845 HG3 0.02 0.05 -0.08 -0.04 2.34 2.29 1zy5A1 SER 846 H 0.04 -0.01 -0.42 -0.55 8.46 7.52 1zy5A1 SER 846 HA 0.03 0.22 0.70 -0.75 4.49 4.68 1zy5A1 SER 846 HB2 0.05 -0.06 -0.03 -0.04 3.95 3.88 1zy5A1 SER 846 HB3 0.04 0.05 0.09 -0.04 3.93 4.07 1zy5A1 ARG 847 H 0.03 0.47 -0.42 -0.55 8.46 7.99 1zy5A1 ARG 847 HA 0.03 0.12 0.17 -0.75 4.34 3.91 1zy5A1 ARG 847 HB2 0.02 0.16 -0.16 -0.04 1.90 1.88 1zy5A1 ARG 847 HB3 0.01 -0.07 0.17 -0.04 1.80 1.88 1zy5A1 ARG 847 HG2 0.01 0.01 -0.05 -0.04 1.67 1.60 1zy5A1 ARG 847 HG3 0.02 0.04 -0.20 -0.04 1.67 1.48 1zy5A1 ARG 847 HD2 0.00 0.01 -0.07 -0.04 3.22 3.13 1zy5A1 ARG 847 HD3 0.00 -0.01 -0.09 -0.04 3.22 3.09 1zy5A1 ASN 848 H 0.06 -0.08 -0.31 -0.55 8.53 7.65 1zy5A1 ASN 848 HA -0.01 0.17 0.77 -0.75 4.76 4.94 1zy5A1 ASN 848 HB2 0.13 -0.09 -0.04 -0.04 2.88 2.83 1zy5A1 ASN 848 HB3 0.22 0.08 -0.02 -0.04 2.79 3.03 1zy5A1 ASN 848 HD21 0.09 0.03 -0.07 -0.04 7.03 7.04 1zy5A1 ASN 848 HD22 0.11 -0.04 -0.07 -0.04 7.74 7.70 1zy5A1 VAL 849 H -0.16 0.08 0.09 -0.55 8.24 7.70 1zy5A1 VAL 849 HA 0.04 0.28 0.55 -0.75 4.13 4.25 1zy5A1 VAL 849 HB -0.01 0.00 -0.02 -0.04 2.12 2.05 1zy5A1 VAL 849 HG13 -0.08 0.00 -0.01 -0.04 0.97 0.84 1zy5A1 VAL 849 HG23 -0.14 -0.01 -0.23 -0.04 0.95 0.53 1zy5A1 LYS 850 H 0.13 0.58 0.06 -0.55 8.42 8.63 1zy5A1 LYS 850 HA 0.21 0.14 0.21 -0.75 4.32 4.13 1zy5A1 LYS 850 HB2 0.21 -0.10 -0.09 -0.04 1.87 1.84 1zy5A1 LYS 850 HB3 0.19 -0.04 -0.22 -0.04 1.79 1.67 1zy5A1 LYS 850 HG2 0.18 0.24 -0.09 -0.04 1.46 1.75 1zy5A1 LYS 850 HG3 0.14 -0.04 -0.43 -0.04 1.46 1.09 1zy5A1 LYS 850 HD2 0.07 -0.11 -0.17 -0.04 1.69 1.45 1zy5A1 LYS 850 HD3 0.10 0.00 -0.22 -0.04 1.68 1.52 1zy5A1 LYS 850 HE2 0.08 -0.11 -0.09 -0.04 2.99 2.84 1zy5A1 LYS 850 HE3 0.07 -0.05 -0.06 -0.04 2.99 2.90 1zy5A1 ILE 851 H 0.17 0.65 0.19 -0.55 8.25 8.70 1zy5A1 ILE 851 HA 0.05 0.11 0.78 -0.75 4.18 4.37 1zy5A1 ILE 851 HB 0.08 0.02 0.23 -0.04 1.89 2.18 1zy5A1 ILE 851 HG12 -0.09 -0.02 0.04 -0.04 1.49 1.38 1zy5A1 ILE 851 HG13 0.01 0.06 0.07 -0.04 1.21 1.31 1zy5A1 ILE 851 HG23 -0.25 -0.01 -0.11 -0.04 0.93 0.52 1zy5A1 ILE 851 HD13 -0.12 -0.02 0.01 -0.04 0.88 0.71 1zy5A1 GLY 852 H 0.20 0.76 0.40 -0.55 8.43 9.25 1zy5A1 GLY 852 HA2 0.45 0.16 0.79 -0.51 4.01 4.90 1zy5A1 GLY 852 HA3 0.45 -0.01 0.33 -0.51 4.01 4.28 1zy5A1 ASP 853 H 0.42 0.13 0.11 -0.55 8.40 8.51 1zy5A1 ASP 853 HA 0.28 0.03 0.30 -0.75 4.63 4.48 1zy5A1 ASP 853 HB2 0.33 -0.06 -0.26 -0.04 2.71 2.67 1zy5A1 ASP 853 HB3 0.17 0.09 0.17 -0.04 2.70 3.09 1zy5A1 PHE 854 H 0.58 0.01 -0.17 -0.55 8.34 8.21 1zy5A1 PHE 854 HA -1.02 -0.01 0.31 -0.75 4.62 3.14 1zy5A1 PHE 854 HB2 -0.20 -0.05 -0.04 -0.04 3.15 2.83 1zy5A1 PHE 854 HB3 -0.25 0.15 -0.11 -0.04 3.06 2.82 1zy5A1 PHE 854 HD2 -0.05 -0.03 -0.10 -0.04 7.28 7.06 1zy5A1 PHE 854 HE2 0.10 0.03 -0.10 -0.04 7.38 7.37 1zy5A1 PHE 854 HZ 0.09 -0.00 -0.08 -0.04 7.32 7.29 1zy5A1 GLY 855 H -0.32 0.51 0.29 -0.55 8.43 8.36 1zy5A1 GLY 855 HA2 0.00 0.01 0.48 -0.51 4.01 4.00 1zy5A1 GLY 855 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 1zy5A1 LEU 856 H 0.03 0.13 0.09 -0.55 8.37 8.07 1zy5A1 LEU 856 HA 0.01 0.25 0.80 -0.75 4.35 4.66 1zy5A1 LEU 856 HB2 0.02 -0.02 0.00 -0.04 1.64 1.60 1zy5A1 LEU 856 HB3 -0.01 -0.03 0.11 -0.04 1.64 1.66 1zy5A1 LEU 856 HG 0.05 0.14 -0.35 -0.04 1.64 1.43 1zy5A1 LEU 856 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.81 1zy5A1 LEU 856 HD23 -0.02 0.02 -0.14 -0.04 0.89 0.71 1zy5A1 ALA 857 H 0.02 0.13 -0.30 -0.55 8.40 7.70 1zy5A1 ALA 857 HA -0.01 0.14 0.80 -0.75 4.34 4.52 1zy5A1 ALA 857 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 1zy5A1 LYS 858 H -0.01 0.22 0.01 -0.55 8.42 8.08 1zy5A1 LYS 858 HA 0.11 0.07 0.29 -0.75 4.32 4.04 1zy5A1 LYS 858 HB2 -0.00 0.05 0.10 -0.04 1.87 1.97 1zy5A1 LYS 858 HB3 -0.00 -0.03 0.07 -0.04 1.79 1.79 1zy5A1 LYS 858 HG2 0.01 0.02 -0.09 -0.04 1.46 1.36 1zy5A1 LYS 858 HG3 0.02 -0.00 0.06 -0.04 1.46 1.50 1zy5A1 LYS 858 HD2 -0.02 0.03 0.03 -0.04 1.69 1.69 1zy5A1 LYS 858 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1zy5A1 LYS 858 HE2 -0.09 -0.00 0.03 -0.04 2.99 2.89 1zy5A1 LYS 858 HE3 -0.05 0.00 0.03 -0.04 2.99 2.93 1zy5A1 ASN 859 H -0.03 0.08 -0.23 -0.55 8.53 7.81 1zy5A1 ASN 859 HA -0.21 0.13 0.66 -0.75 4.76 4.59 1zy5A1 ASN 859 HB2 -0.06 0.02 0.13 -0.04 2.88 2.94 1zy5A1 ASN 859 HB3 -0.16 0.01 0.00 -0.04 2.79 2.60 1zy5A1 ASN 859 HD21 -0.00 -0.01 -0.00 -0.04 7.03 6.97 1zy5A1 ASN 859 HD22 -0.01 0.03 0.02 -0.04 7.74 7.74 1zy5A1 VAL 860 H -0.21 0.38 0.10 -0.55 8.24 7.96 1zy5A1 VAL 860 HA -0.09 0.10 0.35 -0.75 4.13 3.74 1zy5A1 VAL 860 HB -0.21 -0.04 0.02 -0.04 2.12 1.86 1zy5A1 VAL 860 HG13 -0.10 -0.01 -0.06 -0.04 0.97 0.77 1zy5A1 VAL 860 HG23 -0.24 0.07 0.06 -0.04 0.95 0.81 1zy5A1 HIS 861 H -0.89 0.14 -0.19 -0.55 8.41 6.93 1zy5A1 HIS 861 HA -0.02 0.12 0.48 -0.75 4.63 4.45 1zy5A1 HIS 861 HB2 -0.02 -0.00 0.13 -0.04 3.26 3.34 1zy5A1 HIS 861 HB3 -0.03 0.02 -0.05 -0.04 3.20 3.09 1zy5A1 HIS 861 HD2 0.00 -0.05 -0.18 -0.04 6.97 6.69 1zy5A1 HIS 861 HE1 0.10 -0.12 0.05 -0.04 7.75 7.73 1zy5A1 ARG 862 H -0.13 0.26 -1.22 -0.55 8.46 6.82 1zy5A1 ARG 862 HA -0.01 0.15 0.13 -0.75 4.34 3.86 1zy5A1 ARG 862 HB2 0.04 0.19 0.04 -0.04 1.90 2.13 1zy5A1 ARG 862 HB3 0.04 -0.07 0.04 -0.04 1.80 1.76 1zy5A1 ARG 862 HG2 0.02 0.01 -0.05 -0.04 1.67 1.60 1zy5A1 ARG 862 HG3 0.01 0.03 -0.32 -0.04 1.67 1.36 1zy5A1 ARG 862 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.13 1zy5A1 ARG 862 HD3 0.01 -0.06 -0.06 -0.04 3.22 3.07 1zy5A1 ALA 888 HA 0.00 0.02 0.22 -0.75 4.34 3.83 1zy5A1 ALA 888 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.36 1zy5A1 MET 889 H -0.11 0.15 0.08 -0.55 8.47 8.04 1zy5A1 MET 889 HA -0.15 0.16 0.42 -0.75 4.52 4.20 1zy5A1 MET 889 HB2 -0.26 -0.05 0.10 -0.04 2.15 1.91 1zy5A1 MET 889 HB3 -0.67 0.00 -0.05 -0.04 2.03 1.27 1zy5A1 MET 889 HG2 -0.23 -0.03 -0.02 -0.04 2.63 2.30 1zy5A1 MET 889 HG3 -0.20 0.10 0.04 -0.04 2.56 2.46 1zy5A1 MET 889 HE3 -0.09 0.02 -0.12 -0.04 2.10 1.87 1zy5A1 TYR 890 H 0.00 0.08 -0.38 -0.55 8.29 7.44 1zy5A1 TYR 890 HA 0.10 0.23 0.80 -0.75 4.56 4.93 1zy5A1 TYR 890 HB2 0.03 0.01 -0.05 -0.04 3.06 3.00 1zy5A1 TYR 890 HB3 0.05 0.02 0.12 -0.04 2.98 3.13 1zy5A1 TYR 890 HD2 0.04 0.08 -0.02 -0.04 7.15 7.21 1zy5A1 TYR 890 HE2 0.06 0.00 -0.09 -0.04 6.85 6.78 1zy5A1 VAL 891 H 0.02 0.22 -0.25 -0.55 8.24 7.69 1zy5A1 VAL 891 HA -0.01 -0.02 0.39 -0.75 4.13 3.74 1zy5A1 VAL 891 HB -0.07 0.08 -0.01 -0.04 2.12 2.07 1zy5A1 VAL 891 HG13 -0.08 0.03 -0.11 -0.04 0.97 0.76 1zy5A1 VAL 891 HG23 0.00 -0.00 -0.02 -0.04 0.95 0.89 1zy5A1 ALA 892 H -0.16 0.03 0.18 -0.55 8.40 7.91 1zy5A1 ALA 892 HA -1.47 0.18 0.40 -0.75 4.34 2.70 1zy5A1 ALA 892 HB3 -0.22 -0.01 0.14 -0.04 1.41 1.28 1zy5A1 THR 893 H -0.94 0.26 0.15 -0.55 8.28 7.21 1zy5A1 THR 893 HA -0.27 0.11 0.39 -0.75 4.39 3.87 1zy5A1 THR 893 HB -0.23 -0.04 0.07 -0.04 4.32 4.08 1zy5A1 THR 893 HG23 -0.50 0.05 0.09 -0.04 1.22 0.83 1zy5A1 GLU 894 H -0.19 0.12 -0.18 -0.55 8.60 7.80 1zy5A1 GLU 894 HA -0.05 0.11 0.30 -0.75 4.29 3.90 1zy5A1 GLU 894 HB2 0.01 0.01 0.09 -0.04 2.09 2.15 1zy5A1 GLU 894 HB3 -0.02 0.12 0.10 -0.04 1.99 2.15 1zy5A1 GLU 894 HG2 -0.02 0.03 -0.30 -0.04 2.34 2.00 1zy5A1 GLU 894 HG3 0.05 -0.02 -0.06 -0.04 2.34 2.27 1zy5A1 VAL 895 H -0.12 0.34 -0.54 -0.55 8.24 7.37 1zy5A1 VAL 895 HA 0.06 0.03 0.38 -0.75 4.13 3.85 1zy5A1 VAL 895 HB -0.09 0.20 -0.02 -0.04 2.12 2.18 1zy5A1 VAL 895 HG13 0.07 0.00 -0.12 -0.04 0.97 0.88 1zy5A1 VAL 895 HG23 -0.24 -0.04 -0.02 -0.04 0.95 0.61 1zy5A1 LEU 896 H -0.09 0.27 -0.28 -0.55 8.37 7.72 1zy5A1 LEU 896 HA -0.09 0.07 0.42 -0.75 4.35 4.00 1zy5A1 LEU 896 HB2 -0.08 -0.17 0.27 -0.04 1.64 1.62 1zy5A1 LEU 896 HB3 -0.06 -0.00 0.07 -0.04 1.64 1.60 1zy5A1 LEU 896 HG -0.10 0.02 0.01 -0.04 1.64 1.52 1zy5A1 LEU 896 HD13 -0.10 0.02 0.03 -0.04 0.93 0.84 1zy5A1 LEU 896 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1zy5A1 ASP 897 H -0.07 0.22 0.09 -0.55 8.40 8.09 1zy5A1 ASP 897 HA -0.07 0.08 0.27 -0.75 4.63 4.15 1zy5A1 ASP 897 HB2 -0.04 0.02 0.15 -0.04 2.71 2.80 1zy5A1 ASP 897 HB3 -0.03 -0.01 0.08 -0.04 2.70 2.70 1zy5A1 GLY 898 H -0.11 0.28 -0.94 -0.55 8.43 7.11 1zy5A1 GLY 898 HA2 -0.04 0.13 0.77 -0.51 4.01 4.36 1zy5A1 GLY 898 HA3 -0.04 -0.03 0.35 -0.51 4.01 3.77 1zy5A1 THR 899 H -0.06 -0.05 0.20 -0.55 8.28 7.81 1zy5A1 THR 899 HA -0.12 0.26 0.94 -0.75 4.39 4.72 1zy5A1 THR 899 HB -0.31 -0.22 0.19 -0.04 4.32 3.94 1zy5A1 THR 899 HG23 -0.19 0.01 -0.02 -0.04 1.22 0.98 1zy5A1 GLY 900 H -0.09 -0.28 0.31 -0.55 8.43 7.82 1zy5A1 GLY 900 HA2 0.38 0.10 0.31 -0.51 4.01 4.29 1zy5A1 GLY 900 HA3 0.06 0.14 0.55 -0.51 4.01 4.25 1zy5A1 HIS 901 H -0.10 -0.24 0.25 -0.55 8.41 7.77 1zy5A1 HIS 901 HA -0.13 0.17 0.77 -0.75 4.63 4.69 1zy5A1 HIS 901 HB2 0.00 -0.04 0.20 -0.04 3.26 3.38 1zy5A1 HIS 901 HB3 -0.04 0.05 0.05 -0.04 3.20 3.22 1zy5A1 HIS 901 HD2 -0.01 0.01 0.03 -0.04 6.97 6.95 1zy5A1 HIS 901 HE1 -0.02 0.03 -0.06 -0.04 7.75 7.66 1zy5A1 TYR 902 H -0.36 0.38 0.28 -0.55 8.29 8.03 1zy5A1 TYR 902 HA 0.04 0.09 0.61 -0.75 4.56 4.54 1zy5A1 TYR 902 HB2 0.02 -0.09 0.08 -0.04 3.06 3.03 1zy5A1 TYR 902 HB3 0.04 0.09 -0.26 -0.04 2.98 2.81 1zy5A1 TYR 902 HD2 0.05 0.02 -0.30 -0.04 7.15 6.88 1zy5A1 TYR 902 HE2 0.00 0.03 0.03 -0.04 6.85 6.88 1zy5A1 ASN 903 H 0.17 0.07 0.13 -0.55 8.53 8.36 1zy5A1 ASN 903 HA 0.02 0.34 0.93 -0.75 4.76 5.30 1zy5A1 ASN 903 HB2 -0.01 -0.07 0.22 -0.04 2.88 2.97 1zy5A1 ASN 903 HB3 -0.00 0.12 -0.05 -0.04 2.79 2.82 1zy5A1 ASN 903 HD21 0.02 0.06 -0.06 -0.04 7.03 7.01 1zy5A1 ASN 903 HD22 0.00 0.08 -0.02 -0.04 7.74 7.76 1zy5A1 GLU 904 H -0.06 0.26 0.15 -0.55 8.60 8.41 1zy5A1 GLU 904 HA -0.09 0.07 0.42 -0.75 4.29 3.94 1zy5A1 GLU 904 HB2 -1.25 0.01 0.19 -0.04 2.09 1.00 1zy5A1 GLU 904 HB3 -0.29 0.13 0.13 -0.04 1.99 1.92 1zy5A1 GLU 904 HG2 -0.28 -0.02 -0.24 -0.04 2.34 1.77 1zy5A1 GLU 904 HG3 -0.38 0.05 0.03 -0.04 2.34 2.00 1zy5A1 LYS 905 H 0.00 0.08 -0.40 -0.55 8.42 7.56 1zy5A1 LYS 905 HA 0.04 0.09 0.41 -0.75 4.32 4.11 1zy5A1 LYS 905 HB2 0.06 -0.07 0.01 -0.04 1.87 1.83 1zy5A1 LYS 905 HB3 0.08 0.15 0.12 -0.04 1.79 2.09 1zy5A1 LYS 905 HG2 0.01 -0.17 -0.01 -0.04 1.46 1.25 1zy5A1 LYS 905 HG3 0.04 0.22 -0.05 -0.04 1.46 1.63 1zy5A1 LYS 905 HD2 0.06 0.14 -0.13 -0.04 1.69 1.72 1zy5A1 LYS 905 HD3 0.03 -0.19 -0.14 -0.04 1.68 1.34 1zy5A1 LYS 905 HE2 0.04 -0.13 -0.15 -0.04 2.99 2.71 1zy5A1 LYS 905 HE3 0.02 -0.14 -0.04 -0.04 2.99 2.78 1zy5A1 ILE 906 H 0.06 0.40 -0.30 -0.55 8.25 7.86 1zy5A1 ILE 906 HA 0.04 0.11 0.50 -0.75 4.18 4.07 1zy5A1 ILE 906 HB -0.10 -0.03 0.13 -0.04 1.89 1.85 1zy5A1 ILE 906 HG12 0.04 0.14 0.06 -0.04 1.49 1.69 1zy5A1 ILE 906 HG13 0.02 -0.05 -0.27 -0.04 1.21 0.87 1zy5A1 ILE 906 HG23 -0.06 0.04 0.05 -0.04 0.93 0.92 1zy5A1 ILE 906 HD13 -0.34 0.02 -0.02 -0.04 0.88 0.49 1zy5A1 ASP 907 H 0.08 0.39 -0.17 -0.55 8.40 8.15 1zy5A1 ASP 907 HA 0.10 0.03 0.50 -0.75 4.63 4.51 1zy5A1 ASP 907 HB2 0.28 0.27 0.21 -0.04 2.71 3.43 1zy5A1 ASP 907 HB3 0.17 0.01 0.03 -0.04 2.70 2.87 1zy5A1 MET 908 H 0.13 0.17 -0.17 -0.55 8.47 8.05 1zy5A1 MET 908 HA 0.11 -0.01 0.42 -0.75 4.52 4.29 1zy5A1 MET 908 HB2 0.12 0.16 0.13 -0.04 2.15 2.51 1zy5A1 MET 908 HB3 0.11 0.10 0.05 -0.04 2.03 2.25 1zy5A1 MET 908 HG2 0.12 -0.09 0.02 -0.04 2.63 2.64 1zy5A1 MET 908 HG3 0.10 0.24 -0.04 -0.04 2.56 2.82 1zy5A1 MET 908 HE3 0.05 0.06 -0.16 -0.04 2.10 2.01 1zy5A1 TYR 909 H 0.21 0.29 -0.26 -0.55 8.29 7.99 1zy5A1 TYR 909 HA 0.06 0.34 0.39 -0.75 4.56 4.59 1zy5A1 TYR 909 HB2 0.02 0.04 0.16 -0.04 3.06 3.24 1zy5A1 TYR 909 HB3 0.02 0.02 0.19 -0.04 2.98 3.16 1zy5A1 TYR 909 HD2 -0.01 0.13 -0.30 -0.04 7.15 6.93 1zy5A1 TYR 909 HE2 -0.13 0.16 -0.18 -0.04 6.85 6.66 1zy5A1 SER 910 H 0.23 0.39 -0.07 -0.55 8.46 8.46 1zy5A1 SER 910 HA 0.29 0.13 0.41 -0.75 4.49 4.57 1zy5A1 SER 910 HB2 0.08 -0.06 0.10 -0.04 3.95 4.03 1zy5A1 SER 910 HB3 0.14 0.10 0.07 -0.04 3.93 4.19 1zy5A1 LEU 911 H 0.11 0.50 -0.38 -0.55 8.37 8.05 1zy5A1 LEU 911 HA 0.11 -0.08 0.32 -0.75 4.35 3.94 1zy5A1 LEU 911 HB2 0.04 -0.05 0.05 -0.04 1.64 1.64 1zy5A1 LEU 911 HB3 0.10 0.21 0.11 -0.04 1.64 2.02 1zy5A1 LEU 911 HG 0.33 0.03 -0.22 -0.04 1.64 1.74 1zy5A1 LEU 911 HD13 0.09 -0.04 -0.01 -0.04 0.93 0.93 1zy5A1 LEU 911 HD23 -0.18 -0.00 -0.08 -0.04 0.89 0.59 1zy5A1 GLY 912 H 0.06 0.56 -0.28 -0.55 8.43 8.23 1zy5A1 GLY 912 HA2 0.19 -0.05 0.40 -0.51 4.01 4.04 1zy5A1 GLY 912 HA3 -0.01 0.15 0.26 -0.51 4.01 3.90 1zy5A1 ILE 913 H 0.00 0.48 -0.15 -0.55 8.25 8.04 1zy5A1 ILE 913 HA -0.00 0.04 0.39 -0.75 4.18 3.85 1zy5A1 ILE 913 HB 0.21 0.08 0.11 -0.04 1.89 2.25 1zy5A1 ILE 913 HG12 -0.16 0.14 0.02 -0.04 1.49 1.45 1zy5A1 ILE 913 HG13 0.03 0.16 0.05 -0.04 1.21 1.42 1zy5A1 ILE 913 HG23 -0.10 -0.01 -0.12 -0.04 0.93 0.66 1zy5A1 ILE 913 HD13 -0.21 -0.02 -0.06 -0.04 0.88 0.55 1zy5A1 ILE 914 H 0.22 0.60 -0.15 -0.55 8.25 8.38 1zy5A1 ILE 914 HA 0.28 -0.03 0.36 -0.75 4.18 4.02 1zy5A1 ILE 914 HB 0.16 0.11 0.09 -0.04 1.89 2.21 1zy5A1 ILE 914 HG12 -0.01 -0.14 -0.05 -0.04 1.49 1.25 1zy5A1 ILE 914 HG13 0.22 0.23 -0.02 -0.04 1.21 1.61 1zy5A1 ILE 914 HG23 0.10 -0.03 -0.20 -0.04 0.93 0.75 1zy5A1 ILE 914 HD13 -0.10 -0.01 -0.42 -0.04 0.88 0.30 1zy5A1 PHE 915 H 0.30 0.75 -0.14 -0.55 8.34 8.69 1zy5A1 PHE 915 HA -0.10 -0.04 0.36 -0.75 4.62 4.08 1zy5A1 PHE 915 HB2 0.05 0.06 0.09 -0.04 3.15 3.30 1zy5A1 PHE 915 HB3 -0.08 0.12 0.08 -0.04 3.06 3.14 1zy5A1 PHE 915 HD2 -0.36 0.01 -0.02 -0.04 7.28 6.87 1zy5A1 PHE 915 HE2 -0.65 -0.02 -0.09 -0.04 7.38 6.59 1zy5A1 PHE 915 HZ -1.89 -0.04 -0.09 -0.04 7.32 5.26 1zy5A1 PHE 916 H 0.20 0.59 -0.22 -0.55 8.34 8.35 1zy5A1 PHE 916 HA -0.19 -0.02 0.35 -0.75 4.62 4.00 1zy5A1 PHE 916 HB2 -0.10 0.07 0.11 -0.04 3.15 3.19 1zy5A1 PHE 916 HB3 -0.02 0.18 0.15 -0.04 3.06 3.33 1zy5A1 PHE 916 HD2 0.05 0.01 -0.10 -0.04 7.28 7.19 1zy5A1 PHE 916 HE2 0.05 -0.04 -0.06 -0.04 7.38 7.29 1zy5A1 PHE 916 HZ -0.77 -0.05 -0.02 -0.04 7.32 6.43 1zy5A1 GLU 917 H 0.20 0.49 -0.27 -0.55 8.60 8.48 1zy5A1 GLU 917 HA 0.05 0.11 0.41 -0.75 4.29 4.11 1zy5A1 GLU 917 HB2 0.18 0.15 0.12 -0.04 2.09 2.51 1zy5A1 GLU 917 HB3 0.16 -0.12 0.01 -0.04 1.99 2.00 1zy5A1 GLU 917 HG2 0.59 -0.04 0.02 -0.04 2.34 2.87 1zy5A1 GLU 917 HG3 0.37 0.23 0.04 -0.04 2.34 2.93 1zy5A1 MET 918 H -0.11 0.40 -0.32 -0.55 8.47 7.89 1zy5A1 MET 918 HA -0.14 -0.03 0.48 -0.75 4.52 4.08 1zy5A1 MET 918 HB2 -0.12 0.15 0.12 -0.04 2.15 2.26 1zy5A1 MET 918 HB3 -0.10 -0.09 0.00 -0.04 2.03 1.80 1zy5A1 MET 918 HG2 0.02 -0.09 -0.03 -0.04 2.63 2.49 1zy5A1 MET 918 HG3 0.04 0.12 -0.06 -0.04 2.56 2.63 1zy5A1 MET 918 HE3 0.17 0.01 -0.02 -0.04 2.10 2.22 1zy5A1 ILE 919 H -0.53 0.43 -0.30 -0.55 8.25 7.29 1zy5A1 ILE 919 HA -0.54 0.14 0.97 -0.75 4.18 3.99 1zy5A1 ILE 919 HB -0.79 -0.06 0.09 -0.04 1.89 1.09 1zy5A1 ILE 919 HG12 -0.69 0.23 0.11 -0.04 1.49 1.10 1zy5A1 ILE 919 HG13 -0.49 -0.00 -0.29 -0.04 1.21 0.39 1zy5A1 ILE 919 HG23 -1.90 0.02 -0.15 -0.04 0.93 -1.14 1zy5A1 ILE 919 HD13 -0.53 -0.04 -0.11 -0.04 0.88 0.16 1zy5A1 TYR 920 H -0.47 0.38 -0.06 -0.55 8.29 7.58 1zy5A1 TYR 920 HA -0.51 0.16 0.95 -0.75 4.56 4.41 1zy5A1 TYR 920 HB2 -0.92 -0.05 -0.04 -0.04 3.06 2.01 1zy5A1 TYR 920 HB3 -1.35 0.05 0.11 -0.04 2.98 1.74 1zy5A1 TYR 920 HD2 -0.75 -0.04 -0.13 -0.04 7.15 6.19 1zy5A1 TYR 920 HE2 -0.02 -0.07 -0.13 -0.04 6.85 6.59 1zy5A1 PRO 921 HA -0.39 0.11 0.56 -0.51 4.44 4.21 1zy5A1 PRO 921 HB2 -0.23 0.03 -0.06 -0.04 2.28 1.98 1zy5A1 PRO 921 HB3 -0.26 -0.02 0.04 -0.04 2.02 1.74 1zy5A1 PRO 921 HG2 -0.46 -0.01 0.04 -0.04 2.03 1.55 1zy5A1 PRO 921 HG3 -0.30 0.02 0.01 -0.04 2.03 1.71 1zy5A1 PRO 921 HD2 -0.68 0.11 0.20 -0.04 3.68 3.27 1zy5A1 PRO 921 HD3 -0.40 0.15 -0.07 -0.04 3.65 3.29 1zy5A1 PHE 922 H -0.00 0.18 0.16 -0.55 8.34 8.13 1zy5A1 PHE 922 HA 0.00 0.18 0.91 -0.75 4.62 4.95 1zy5A1 PHE 922 HB2 0.09 0.01 0.04 -0.04 3.15 3.24 1zy5A1 PHE 922 HB3 0.08 -0.11 -0.00 -0.04 3.06 2.99 1zy5A1 PHE 922 HD2 0.18 -0.05 -0.08 -0.04 7.28 7.29 1zy5A1 PHE 922 HE2 0.27 -0.01 -0.03 -0.04 7.38 7.57 1zy5A1 PHE 922 HZ 0.53 0.02 -0.07 -0.04 7.32 7.76 1zy5A1 SER 923 H 0.13 0.14 0.14 -0.55 8.46 8.32 1zy5A1 SER 923 HA 0.03 0.18 0.55 -0.75 4.49 4.49 1zy5A1 SER 923 HB2 0.02 0.03 0.08 -0.04 3.95 4.04 1zy5A1 SER 923 HB3 0.01 0.06 0.08 -0.04 3.93 4.04 1zy5A1 THR 924 H 0.14 0.06 0.00 -0.55 8.28 7.94 1zy5A1 THR 924 HA 0.04 0.34 0.86 -0.75 4.39 4.88 1zy5A1 THR 924 HB 0.02 -0.03 0.14 -0.04 4.32 4.41 1zy5A1 THR 924 HG23 0.03 0.05 -0.22 -0.04 1.22 1.05 1zy5A1 GLY 925 H 0.01 0.26 0.16 -0.55 8.43 8.32 1zy5A1 GLY 925 HA2 -0.03 0.14 0.43 -0.51 4.01 4.04 1zy5A1 GLY 925 HA3 -0.01 0.13 0.35 -0.51 4.01 3.96 1zy5A1 MET 926 H -0.00 0.09 -0.13 -0.55 8.47 7.87 1zy5A1 MET 926 HA -0.03 0.14 0.50 -0.75 4.52 4.37 1zy5A1 MET 926 HB2 0.00 -0.04 0.08 -0.04 2.15 2.15 1zy5A1 MET 926 HB3 -0.00 0.07 -0.07 -0.04 2.03 1.98 1zy5A1 MET 926 HG2 -0.01 -0.02 0.01 -0.04 2.63 2.56 1zy5A1 MET 926 HG3 -0.00 0.05 0.01 -0.04 2.56 2.58 1zy5A1 MET 926 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.06 1zy5A1 GLU 927 H 0.02 -0.01 -0.30 -0.55 8.60 7.76 1zy5A1 GLU 927 HA 0.06 0.09 0.39 -0.75 4.29 4.08 1zy5A1 GLU 927 HB2 0.10 0.00 0.12 -0.04 2.09 2.27 1zy5A1 GLU 927 HB3 0.15 -0.01 0.19 -0.04 1.99 2.27 1zy5A1 GLU 927 HG2 0.47 0.09 -0.15 -0.04 2.34 2.72 1zy5A1 GLU 927 HG3 0.21 0.04 0.08 -0.04 2.34 2.63 1zy5A1 ARG 928 H -0.13 0.37 -0.31 -0.55 8.46 7.84 1zy5A1 ARG 928 HA -1.33 0.08 0.41 -0.75 4.34 2.74 1zy5A1 ARG 928 HB2 -0.64 -0.01 0.07 -0.04 1.90 1.29 1zy5A1 ARG 928 HB3 -0.27 0.13 0.18 -0.04 1.80 1.79 1zy5A1 ARG 928 HG2 -0.34 0.01 -0.26 -0.04 1.67 1.03 1zy5A1 ARG 928 HG3 -0.98 0.02 -0.02 -0.04 1.67 0.65 1zy5A1 ARG 928 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1zy5A1 ARG 928 HD3 -0.06 -0.02 0.00 -0.04 3.22 3.10 1zy5A1 VAL 929 H -0.16 0.40 -0.03 -0.55 8.24 7.90 1zy5A1 VAL 929 HA -0.15 0.05 0.36 -0.75 4.13 3.63 1zy5A1 VAL 929 HB -0.07 0.03 0.14 -0.04 2.12 2.18 1zy5A1 VAL 929 HG13 -0.06 -0.00 -0.09 -0.04 0.97 0.78 1zy5A1 VAL 929 HG23 -0.07 0.07 0.10 -0.04 0.95 1.00 1zy5A1 ASN 930 H -0.07 0.46 -0.22 -0.55 8.53 8.16 1zy5A1 ASN 930 HA -0.05 0.03 0.41 -0.75 4.76 4.40 1zy5A1 ASN 930 HB2 -0.00 0.08 0.14 -0.04 2.88 3.06 1zy5A1 ASN 930 HB3 -0.00 -0.02 -0.02 -0.04 2.79 2.71 1zy5A1 ASN 930 HD21 -0.01 -0.06 -0.03 -0.04 7.03 6.90 1zy5A1 ASN 930 HD22 0.01 -0.04 -0.06 -0.04 7.74 7.60 1zy5A1 ILE 931 H -0.01 0.51 -0.05 -0.55 8.25 8.14 1zy5A1 ILE 931 HA -0.02 0.03 0.45 -0.75 4.18 3.88 1zy5A1 ILE 931 HB 0.27 0.09 0.18 -0.04 1.89 2.38 1zy5A1 ILE 931 HG12 0.13 -0.05 0.05 -0.04 1.49 1.59 1zy5A1 ILE 931 HG13 0.16 0.03 0.13 -0.04 1.21 1.48 1zy5A1 ILE 931 HG23 0.11 0.01 -0.11 -0.04 0.93 0.89 1zy5A1 ILE 931 HD13 0.53 -0.02 -0.01 -0.04 0.88 1.33 1zy5A1 LEU 932 H -0.14 0.61 -0.11 -0.55 8.37 8.18 1zy5A1 LEU 932 HA -0.25 0.06 0.47 -0.75 4.35 3.88 1zy5A1 LEU 932 HB2 -0.17 0.05 0.09 -0.04 1.64 1.56 1zy5A1 LEU 932 HB3 -0.18 0.01 0.04 -0.04 1.64 1.47 1zy5A1 LEU 932 HG -0.23 0.11 0.06 -0.04 1.64 1.55 1zy5A1 LEU 932 HD13 -0.15 -0.03 -0.06 -0.04 0.93 0.65 1zy5A1 LEU 932 HD23 0.04 0.00 -0.04 -0.04 0.89 0.86 1zy5A1 LYS 933 H -0.11 0.48 -0.22 -0.55 8.42 8.02 1zy5A1 LYS 933 HA -0.08 0.04 0.47 -0.75 4.32 3.99 1zy5A1 LYS 933 HB2 -0.07 0.14 0.24 -0.04 1.87 2.14 1zy5A1 LYS 933 HB3 -0.05 -0.07 -0.01 -0.04 1.79 1.61 1zy5A1 LYS 933 HG2 -0.06 -0.03 0.04 -0.04 1.46 1.37 1zy5A1 LYS 933 HG3 -0.07 0.04 0.04 -0.04 1.46 1.42 1zy5A1 LYS 933 HD2 -0.05 -0.04 -0.09 -0.04 1.69 1.48 1zy5A1 LYS 933 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 1zy5A1 LYS 933 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1zy5A1 LYS 933 HE3 -0.05 0.00 -0.03 -0.04 2.99 2.87 1zy5A1 LYS 934 H -0.10 0.44 -0.21 -0.55 8.42 7.99 1zy5A1 LYS 934 HA -0.07 -0.06 0.43 -0.75 4.32 3.87 1zy5A1 LYS 934 HB2 -0.12 0.28 0.16 -0.04 1.87 2.14 1zy5A1 LYS 934 HB3 -0.09 -0.10 0.01 -0.04 1.79 1.58 1zy5A1 LYS 934 HG2 -0.05 0.12 0.11 -0.04 1.46 1.60 1zy5A1 LYS 934 HG3 -0.04 -0.05 -0.00 -0.04 1.46 1.32 1zy5A1 LYS 934 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.59 1zy5A1 LYS 934 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.55 1zy5A1 LYS 934 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1zy5A1 LYS 934 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1zy5A1 LEU 935 H -0.24 0.42 -0.10 -0.55 8.37 7.90 1zy5A1 LEU 935 HA -0.35 0.00 0.26 -0.75 4.35 3.51 1zy5A1 LEU 935 HB2 -0.40 0.00 0.16 -0.04 1.64 1.37 1zy5A1 LEU 935 HB3 -0.46 -0.02 -0.09 -0.04 1.64 1.03 1zy5A1 LEU 935 HG -0.75 0.15 0.04 -0.04 1.64 1.05 1zy5A1 LEU 935 HD13 -1.65 -0.04 -0.06 -0.04 0.93 -0.86 1zy5A1 LEU 935 HD23 -1.31 -0.03 -0.24 -0.04 0.89 -0.73 1zy5A1 ARG 936 H -0.11 0.40 -0.35 -0.55 8.46 7.84 1zy5A1 ARG 936 HA 0.07 0.09 0.55 -0.75 4.34 4.29 1zy5A1 ARG 936 HB2 -0.04 0.03 0.12 -0.04 1.90 1.97 1zy5A1 ARG 936 HB3 -0.01 -0.10 0.06 -0.04 1.80 1.71 1zy5A1 ARG 936 HG2 0.06 -0.02 0.00 -0.04 1.67 1.68 1zy5A1 ARG 936 HG3 -0.10 0.14 0.08 -0.04 1.67 1.76 1zy5A1 ARG 936 HD2 -0.10 0.11 0.07 -0.04 3.22 3.25 1zy5A1 ARG 936 HD3 -0.09 -0.09 -0.08 -0.04 3.22 2.92 1zy5A1 SER 937 H -0.02 0.25 -0.33 -0.55 8.46 7.80 1zy5A1 SER 937 HA 0.06 0.01 0.42 -0.75 4.49 4.23 1zy5A1 SER 937 HB2 -0.01 -0.17 0.18 -0.04 3.95 3.90 1zy5A1 SER 937 HB3 -0.02 0.17 0.19 -0.04 3.93 4.23 1zy5A1 VAL 938 H 0.00 0.08 0.18 -0.55 8.24 7.96 1zy5A1 VAL 938 HA -0.36 0.09 0.40 -0.75 4.13 3.51 1zy5A1 VAL 938 HB -0.06 -0.08 0.14 -0.04 2.12 2.08 1zy5A1 VAL 938 HG13 -0.10 0.01 -0.12 -0.04 0.97 0.72 1zy5A1 VAL 938 HG23 -0.03 0.00 0.11 -0.04 0.95 0.99 1zy5A1 SER 939 H -0.06 -0.01 -0.23 -0.55 8.46 7.61 1zy5A1 SER 939 HA -0.06 0.10 0.42 -0.75 4.49 4.19 1zy5A1 SER 939 HB2 -0.03 0.03 -0.05 -0.04 3.95 3.86 1zy5A1 SER 939 HB3 -0.04 -0.04 0.03 -0.04 3.93 3.85 1zy5A1 ILE 940 H -0.05 0.51 -0.52 -0.55 8.25 7.65 1zy5A1 ILE 940 HA -0.08 0.34 0.32 -0.75 4.18 4.01 1zy5A1 ILE 940 HB -0.00 -0.01 -0.04 -0.04 1.89 1.80 1zy5A1 ILE 940 HG12 0.12 0.25 0.04 -0.04 1.49 1.86 1zy5A1 ILE 940 HG13 -0.08 0.06 -0.16 -0.04 1.21 0.99 1zy5A1 ILE 940 HG23 -0.04 -0.01 0.02 -0.04 0.93 0.86 1zy5A1 ILE 940 HD13 0.11 -0.08 -0.01 -0.04 0.88 0.86 1zy5A1 GLU 941 H -0.11 0.31 -0.28 -0.55 8.60 7.98 1zy5A1 GLU 941 HA -0.01 0.13 0.58 -0.75 4.29 4.24 1zy5A1 GLU 941 HB2 -0.08 -0.09 -0.07 -0.04 2.09 1.80 1zy5A1 GLU 941 HB3 -0.04 0.05 -0.14 -0.04 1.99 1.82 1zy5A1 GLU 941 HG2 -0.02 0.12 -0.21 -0.04 2.34 2.19 1zy5A1 GLU 941 HG3 -0.04 -0.08 -0.13 -0.04 2.34 2.05 1zy5A1 PHE 942 H 0.18 0.14 0.15 -0.55 8.34 8.26 1zy5A1 PHE 942 HA -0.27 0.14 0.59 -0.75 4.62 4.33 1zy5A1 PHE 942 HB2 -0.18 -0.04 0.08 -0.04 3.15 2.98 1zy5A1 PHE 942 HB3 -0.25 0.03 -0.01 -0.04 3.06 2.79 1zy5A1 PHE 942 HD2 -0.52 0.03 0.01 -0.04 7.28 6.76 1zy5A1 PHE 942 HE2 -0.27 0.00 -0.03 -0.04 7.38 7.04 1zy5A1 PHE 942 HZ -0.18 -0.02 -0.03 -0.04 7.32 7.04 1zy5A1 PRO 943 HA 0.05 0.12 0.46 -0.51 4.44 4.56 1zy5A1 PRO 943 HB2 0.14 -0.08 -0.03 -0.04 2.28 2.27 1zy5A1 PRO 943 HB3 0.05 0.04 0.09 -0.04 2.02 2.15 1zy5A1 PRO 943 HG2 0.08 -0.06 0.02 -0.04 2.03 2.03 1zy5A1 PRO 943 HG3 -0.66 0.08 0.01 -0.04 2.03 1.42 1zy5A1 PRO 943 HD2 0.12 0.08 0.19 -0.04 3.68 4.03 1zy5A1 PRO 943 HD3 -0.15 0.20 0.15 -0.04 3.65 3.80 1zy5A1 PRO 944 HA 0.08 0.12 0.39 -0.51 4.44 4.51 1zy5A1 PRO 944 HB2 0.06 0.02 -0.00 -0.04 2.28 2.32 1zy5A1 PRO 944 HB3 0.05 0.04 0.13 -0.04 2.02 2.20 1zy5A1 PRO 944 HG2 0.08 -0.05 0.07 -0.04 2.03 2.09 1zy5A1 PRO 944 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 1zy5A1 PRO 944 HD2 0.08 0.05 0.20 -0.04 3.68 3.97 1zy5A1 PRO 944 HD3 0.05 0.18 0.20 -0.04 3.65 4.04 1zy5A1 ASP 945 H 0.14 0.06 -0.31 -0.55 8.40 7.74 1zy5A1 ASP 945 HA 0.08 0.19 0.62 -0.75 4.63 4.76 1zy5A1 ASP 945 HB2 0.06 -0.00 0.14 -0.04 2.71 2.86 1zy5A1 ASP 945 HB3 0.08 -0.03 0.03 -0.04 2.70 2.73 1zy5A1 PHE 946 H 0.27 0.51 -0.49 -0.55 8.34 8.07 1zy5A1 PHE 946 HA 0.16 0.02 0.44 -0.75 4.62 4.48 1zy5A1 PHE 946 HB2 0.11 0.10 0.05 -0.04 3.15 3.38 1zy5A1 PHE 946 HB3 0.03 -0.01 0.01 -0.04 3.06 3.05 1zy5A1 PHE 946 HD2 -0.02 -0.05 -0.24 -0.04 7.28 6.93 1zy5A1 PHE 946 HE2 -0.12 0.06 -0.10 -0.04 7.38 7.18 1zy5A1 PHE 946 HZ -0.09 -0.03 -0.11 -0.04 7.32 7.05 1zy5A1 ASP 947 H -0.46 0.17 0.14 -0.55 8.40 7.71 1zy5A1 ASP 947 HA -0.05 0.09 0.50 -0.75 4.63 4.41 1zy5A1 ASP 947 HB2 -0.19 0.13 0.18 -0.04 2.71 2.80 1zy5A1 ASP 947 HB3 -0.24 -0.04 0.23 -0.04 2.70 2.61 1zy5A1 ASP 948 H 0.06 0.39 0.22 -0.55 8.40 8.52 1zy5A1 ASP 948 HA 0.14 0.11 0.21 -0.75 4.63 4.34 1zy5A1 ASP 948 HB2 0.02 -0.04 0.08 -0.04 2.71 2.74 1zy5A1 ASP 948 HB3 0.01 0.00 -0.00 -0.04 2.70 2.67 1zy5A1 ASN 949 H -0.01 0.06 -0.19 -0.55 8.53 7.86 1zy5A1 ASN 949 HA -0.00 0.12 0.42 -0.75 4.76 4.55 1zy5A1 ASN 949 HB2 -0.02 -0.05 0.07 -0.04 2.88 2.85 1zy5A1 ASN 949 HB3 -0.01 0.04 -0.00 -0.04 2.79 2.78 1zy5A1 ASN 949 HD21 -0.00 0.05 0.02 -0.04 7.03 7.06 1zy5A1 ASN 949 HD22 -0.01 -0.04 0.05 -0.04 7.74 7.70 1zy5A1 LYS 950 H -0.04 0.08 -0.12 -0.55 8.42 7.79 1zy5A1 LYS 950 HA 0.01 0.15 0.65 -0.75 4.32 4.37 1zy5A1 LYS 950 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.84 1zy5A1 LYS 950 HB3 -0.06 0.07 0.04 -0.04 1.79 1.81 1zy5A1 LYS 950 HG2 0.01 0.01 0.06 -0.04 1.46 1.50 1zy5A1 LYS 950 HG3 0.01 -0.01 0.10 -0.04 1.46 1.52 1zy5A1 LYS 950 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.67 1zy5A1 LYS 950 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 1zy5A1 LYS 950 HE2 -0.06 0.02 0.02 -0.04 2.99 2.93 1zy5A1 LYS 950 HE3 -0.03 0.02 0.04 -0.04 2.99 2.98 1zy5A1 MET 951 H -0.03 0.40 -0.24 -0.55 8.47 8.06 1zy5A1 MET 951 HA 0.09 0.16 0.94 -0.75 4.52 4.96 1zy5A1 MET 951 HB2 -0.25 0.16 0.09 -0.04 2.15 2.12 1zy5A1 MET 951 HB3 -0.03 -0.10 0.14 -0.04 2.03 2.00 1zy5A1 MET 951 HG2 -0.02 0.01 -0.05 -0.04 2.63 2.53 1zy5A1 MET 951 HG3 -0.11 -0.10 -0.28 -0.04 2.56 2.03 1zy5A1 MET 951 HE3 -0.12 0.02 0.08 -0.04 2.10 2.04 1zy5A1 LYS 952 H 0.06 0.25 -0.27 -0.55 8.42 7.91 1zy5A1 LYS 952 HA 0.03 0.13 0.43 -0.75 4.32 4.16 1zy5A1 LYS 952 HB2 0.01 0.22 0.14 -0.04 1.87 2.19 1zy5A1 LYS 952 HB3 0.01 -0.07 0.13 -0.04 1.79 1.81 1zy5A1 LYS 952 HG2 -0.06 -0.03 -0.26 -0.04 1.46 1.06 1zy5A1 LYS 952 HG3 -0.04 0.00 0.02 -0.04 1.46 1.39 1zy5A1 LYS 952 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 1zy5A1 LYS 952 HD3 -0.02 0.04 0.02 -0.04 1.68 1.68 1zy5A1 LYS 952 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.90 1zy5A1 LYS 952 HE3 -0.09 -0.01 -0.05 -0.04 2.99 2.81 1zy5A1 VAL 953 H 0.10 0.16 0.00 -0.55 8.24 7.95 1zy5A1 VAL 953 HA -0.04 0.10 0.45 -0.75 4.13 3.89 1zy5A1 VAL 953 HB -0.00 0.04 0.10 -0.04 2.12 2.22 1zy5A1 VAL 953 HG13 0.36 0.01 0.03 -0.04 0.97 1.33 1zy5A1 VAL 953 HG23 0.13 0.07 -0.07 -0.04 0.95 1.04 1zy5A1 GLU 954 H 0.28 0.09 -0.29 -0.55 8.60 8.14 1zy5A1 GLU 954 HA 0.34 0.06 0.34 -0.75 4.29 4.28 1zy5A1 GLU 954 HB2 -0.38 0.05 -0.07 -0.04 2.09 1.66 1zy5A1 GLU 954 HB3 -0.33 0.00 0.02 -0.04 1.99 1.64 1zy5A1 GLU 954 HG2 0.06 0.20 0.00 -0.04 2.34 2.56 1zy5A1 GLU 954 HG3 -0.25 0.06 -0.01 -0.04 2.34 2.10 1zy5A1 LYS 955 H 0.10 0.40 -0.35 -0.55 8.42 8.01 1zy5A1 LYS 955 HA -0.05 0.04 0.40 -0.75 4.32 3.96 1zy5A1 LYS 955 HB2 0.02 0.06 0.08 -0.04 1.87 1.99 1zy5A1 LYS 955 HB3 -0.13 0.13 0.13 -0.04 1.79 1.88 1zy5A1 LYS 955 HG2 -0.69 -0.01 -0.16 -0.04 1.46 0.56 1zy5A1 LYS 955 HG3 -1.69 -0.02 0.02 -0.04 1.46 -0.27 1zy5A1 LYS 955 HD2 -0.64 -0.03 -0.09 -0.04 1.69 0.90 1zy5A1 LYS 955 HD3 -0.34 -0.00 -0.04 -0.04 1.68 1.25 1zy5A1 LYS 955 HE2 -0.77 0.02 -0.04 -0.04 2.99 2.16 1zy5A1 LYS 955 HE3 -1.96 -0.00 -0.03 -0.04 2.99 0.96 1zy5A1 LYS 956 H -0.01 0.40 -0.16 -0.55 8.42 8.09 1zy5A1 LYS 956 HA -0.05 0.03 0.41 -0.75 4.32 3.95 1zy5A1 LYS 956 HB2 -0.13 0.06 0.14 -0.04 1.87 1.90 1zy5A1 LYS 956 HB3 -0.14 0.09 0.13 -0.04 1.79 1.84 1zy5A1 LYS 956 HG2 -0.20 -0.01 -0.08 -0.04 1.46 1.14 1zy5A1 LYS 956 HG3 -0.13 -0.01 0.04 -0.04 1.46 1.32 1zy5A1 LYS 956 HD2 -0.76 -0.01 -0.02 -0.04 1.69 0.87 1zy5A1 LYS 956 HD3 -0.37 -0.01 -0.02 -0.04 1.68 1.24 1zy5A1 LYS 956 HE2 -0.17 0.00 -0.02 -0.04 2.99 2.77 1zy5A1 LYS 956 HE3 -0.22 0.02 -0.06 -0.04 2.99 2.69 1zy5A1 ILE 957 H 0.15 0.51 -0.20 -0.55 8.25 8.17 1zy5A1 ILE 957 HA 0.30 0.03 0.42 -0.75 4.18 4.18 1zy5A1 ILE 957 HB 0.33 0.07 0.12 -0.04 1.89 2.37 1zy5A1 ILE 957 HG12 0.53 -0.04 -0.03 -0.04 1.49 1.91 1zy5A1 ILE 957 HG13 0.32 0.09 -0.00 -0.04 1.21 1.58 1zy5A1 ILE 957 HG23 0.34 -0.02 -0.17 -0.04 0.93 1.05 1zy5A1 ILE 957 HD13 0.62 -0.03 -0.16 -0.04 0.88 1.27 1zy5A1 ILE 958 H 0.19 0.58 -0.10 -0.55 8.25 8.37 1zy5A1 ILE 958 HA 0.18 -0.03 0.39 -0.75 4.18 3.96 1zy5A1 ILE 958 HB 0.26 0.08 0.15 -0.04 1.89 2.34 1zy5A1 ILE 958 HG12 0.20 0.02 0.06 -0.04 1.49 1.73 1zy5A1 ILE 958 HG13 0.22 0.04 0.07 -0.04 1.21 1.51 1zy5A1 ILE 958 HG23 0.05 -0.00 -0.16 -0.04 0.93 0.77 1zy5A1 ILE 958 HD13 0.01 -0.03 -0.15 -0.04 0.88 0.66 1zy5A1 ARG 959 H 0.16 0.58 -0.20 -0.55 8.46 8.45 1zy5A1 ARG 959 HA 0.14 0.04 0.26 -0.75 4.34 4.03 1zy5A1 ARG 959 HB2 0.11 0.02 0.09 -0.04 1.90 2.09 1zy5A1 ARG 959 HB3 0.06 0.07 0.12 -0.04 1.80 2.01 1zy5A1 ARG 959 HG2 0.04 -0.06 -0.04 -0.04 1.67 1.57 1zy5A1 ARG 959 HG3 0.08 -0.01 -0.30 -0.04 1.67 1.39 1zy5A1 ARG 959 HD2 0.10 0.00 0.03 -0.04 3.22 3.32 1zy5A1 ARG 959 HD3 0.17 0.05 0.01 -0.04 3.22 3.41 1zy5A1 LEU 960 H 0.14 0.44 -0.23 -0.55 8.37 8.17 1zy5A1 LEU 960 HA 0.12 -0.01 0.42 -0.75 4.35 4.12 1zy5A1 LEU 960 HB2 0.22 0.14 0.22 -0.04 1.64 2.18 1zy5A1 LEU 960 HB3 0.19 -0.03 0.01 -0.04 1.64 1.77 1zy5A1 LEU 960 HG 0.17 0.00 0.06 -0.04 1.64 1.83 1zy5A1 LEU 960 HD13 0.46 -0.03 -0.01 -0.04 0.93 1.31 1zy5A1 LEU 960 HD23 0.16 -0.01 0.05 -0.04 0.89 1.05 1zy5A1 LEU 961 H 0.14 0.53 -0.11 -0.55 8.37 8.38 1zy5A1 LEU 961 HA 0.10 -0.02 0.44 -0.75 4.35 4.12 1zy5A1 LEU 961 HB2 0.10 0.07 0.17 -0.04 1.64 1.94 1zy5A1 LEU 961 HB3 0.07 0.05 0.04 -0.04 1.64 1.77 1zy5A1 LEU 961 HG 0.21 0.11 0.04 -0.04 1.64 1.96 1zy5A1 LEU 961 HD13 0.31 -0.05 -0.14 -0.04 0.93 1.01 1zy5A1 LEU 961 HD23 0.14 -0.02 -0.00 -0.04 0.89 0.97 1zy5A1 ILE 962 H -0.03 0.58 -0.18 -0.55 8.25 8.07 1zy5A1 ILE 962 HA -0.50 0.13 0.92 -0.75 4.18 3.98 1zy5A1 ILE 962 HB -0.60 -0.02 0.11 -0.04 1.89 1.34 1zy5A1 ILE 962 HG12 -0.11 0.24 -0.09 -0.04 1.49 1.50 1zy5A1 ILE 962 HG13 -0.08 0.03 -0.12 -0.04 1.21 1.00 1zy5A1 ILE 962 HG23 -0.53 -0.00 -0.12 -0.04 0.93 0.24 1zy5A1 ILE 962 HD13 -0.33 -0.01 -0.14 -0.04 0.88 0.36 1zy5A1 ASP 963 H 0.09 0.30 -0.57 -0.55 8.40 7.67 1zy5A1 ASP 963 HA 0.18 0.04 0.46 -0.75 4.63 4.55 1zy5A1 ASP 963 HB2 0.11 0.20 0.13 -0.04 2.71 3.11 1zy5A1 ASP 963 HB3 0.12 0.04 0.03 -0.04 2.70 2.85 1zy5A1 HIS 964 H 0.38 0.19 0.18 -0.55 8.41 8.61 1zy5A1 HIS 964 HA 0.11 0.04 0.33 -0.75 4.63 4.35 1zy5A1 HIS 964 HB2 0.04 -0.02 0.10 -0.04 3.26 3.34 1zy5A1 HIS 964 HB3 0.02 -0.08 0.10 -0.04 3.20 3.20 1zy5A1 HIS 964 HD2 -0.00 -0.11 0.03 -0.04 6.97 6.84 1zy5A1 HIS 964 HE1 0.03 0.27 -0.15 -0.04 7.75 7.86 1zy5A1 ASP 965 H 0.14 0.10 -0.59 -0.55 8.40 7.51 1zy5A1 ASP 965 HA 0.08 0.18 0.81 -0.75 4.63 4.94 1zy5A1 ASP 965 HB2 0.07 0.04 -0.00 -0.04 2.71 2.78 1zy5A1 ASP 965 HB3 0.08 -0.00 0.10 -0.04 2.70 2.83 1zy5A1 PRO 966 HA 0.09 0.19 0.40 -0.51 4.44 4.60 1zy5A1 PRO 966 HB2 0.05 -0.03 -0.03 -0.04 2.28 2.23 1zy5A1 PRO 966 HB3 0.06 -0.01 0.05 -0.04 2.02 2.08 1zy5A1 PRO 966 HG2 0.05 -0.02 0.09 -0.04 2.03 2.11 1zy5A1 PRO 966 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 1zy5A1 PRO 966 HD2 0.05 0.10 0.29 -0.04 3.68 4.08 1zy5A1 PRO 966 HD3 0.04 0.22 0.15 -0.04 3.65 4.02 1zy5A1 ASN 967 H 0.05 0.09 -0.22 -0.55 8.53 7.91 1zy5A1 ASN 967 HA 0.04 0.06 0.37 -0.75 4.76 4.48 1zy5A1 ASN 967 HB2 0.04 0.01 -0.03 -0.04 2.88 2.85 1zy5A1 ASN 967 HB3 0.03 0.03 0.04 -0.04 2.79 2.85 1zy5A1 ASN 967 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 1zy5A1 ASN 967 HD22 0.03 0.02 -0.00 -0.04 7.74 7.76 1zy5A1 LYS 968 H 0.07 0.24 -0.40 -0.55 8.42 7.77 1zy5A1 LYS 968 HA 0.06 0.08 0.58 -0.75 4.32 4.28 1zy5A1 LYS 968 HB2 0.08 0.14 0.05 -0.04 1.87 2.10 1zy5A1 LYS 968 HB3 0.08 0.01 0.06 -0.04 1.79 1.89 1zy5A1 LYS 968 HG2 0.05 0.00 -0.04 -0.04 1.46 1.43 1zy5A1 LYS 968 HG3 0.05 -0.11 -0.05 -0.04 1.46 1.31 1zy5A1 LYS 968 HD2 0.06 -0.01 0.00 -0.04 1.69 1.70 1zy5A1 LYS 968 HD3 0.06 0.03 0.00 -0.04 1.68 1.72 1zy5A1 LYS 968 HE2 0.04 0.01 -0.01 -0.04 2.99 2.98 1zy5A1 LYS 968 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.96 1zy5A1 ARG 969 H 0.08 0.17 -0.30 -0.55 8.46 7.86 1zy5A1 ARG 969 HA 0.10 0.24 0.49 -0.75 4.34 4.41 1zy5A1 ARG 969 HB2 0.09 0.03 0.21 -0.04 1.90 2.19 1zy5A1 ARG 969 HB3 0.10 -0.10 -0.03 -0.04 1.80 1.72 1zy5A1 ARG 969 HG2 0.12 0.04 0.13 -0.04 1.67 1.92 1zy5A1 ARG 969 HG3 0.12 0.34 0.14 -0.04 1.67 2.22 1zy5A1 ARG 969 HD2 0.22 0.17 -0.09 -0.04 3.22 3.47 1zy5A1 ARG 969 HD3 0.14 -0.02 -0.22 -0.04 3.22 3.08 1zy5A1 PRO 970 HA 0.04 0.04 0.57 -0.51 4.44 4.58 1zy5A1 PRO 970 HB2 0.03 -0.03 -0.05 -0.04 2.28 2.20 1zy5A1 PRO 970 HB3 0.05 0.05 0.04 -0.04 2.02 2.12 1zy5A1 PRO 970 HG2 0.12 -0.03 0.04 -0.04 2.03 2.12 1zy5A1 PRO 970 HG3 0.17 0.02 0.02 -0.04 2.03 2.21 1zy5A1 PRO 970 HD2 0.13 0.11 -0.02 -0.04 3.68 3.85 1zy5A1 PRO 970 HD3 0.13 0.22 0.13 -0.04 3.65 4.09 1zy5A1 GLY 971 H 0.03 0.08 0.13 -0.55 8.43 8.12 1zy5A1 GLY 971 HA2 0.08 0.14 0.46 -0.51 4.01 4.17 1zy5A1 GLY 971 HA3 0.05 -0.02 0.32 -0.51 4.01 3.86 1zy5A1 ALA 972 H 0.11 0.15 0.11 -0.55 8.40 8.22 1zy5A1 ALA 972 HA -0.01 0.17 0.40 -0.75 4.34 4.14 1zy5A1 ALA 972 HB3 -0.03 0.05 0.08 -0.04 1.41 1.47 1zy5A1 ARG 973 H 0.03 0.11 -0.02 -0.55 8.46 8.02 1zy5A1 ARG 973 HA -0.00 0.11 0.37 -0.75 4.34 4.07 1zy5A1 ARG 973 HB2 0.02 0.03 0.10 -0.04 1.90 2.01 1zy5A1 ARG 973 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 1zy5A1 ARG 973 HG2 0.01 0.05 -0.05 -0.04 1.67 1.64 1zy5A1 ARG 973 HG3 -0.00 0.00 -0.11 -0.04 1.67 1.52 1zy5A1 ARG 973 HD2 0.02 -0.03 0.00 -0.04 3.22 3.17 1zy5A1 ARG 973 HD3 0.02 0.05 -0.02 -0.04 3.22 3.24 1zy5A1 THR 974 H -0.00 0.02 -0.37 -0.55 8.28 7.37 1zy5A1 THR 974 HA -0.05 0.09 0.32 -0.75 4.39 4.00 1zy5A1 THR 974 HB -0.02 0.04 0.04 -0.04 4.32 4.34 1zy5A1 THR 974 HG23 -0.09 0.03 -0.08 -0.04 1.22 1.04 1zy5A1 LEU 975 H -0.01 0.44 -0.30 -0.55 8.37 7.95 1zy5A1 LEU 975 HA -0.07 0.04 0.42 -0.75 4.35 3.98 1zy5A1 LEU 975 HB2 0.05 0.12 0.02 -0.04 1.64 1.79 1zy5A1 LEU 975 HB3 0.01 0.05 0.07 -0.04 1.64 1.73 1zy5A1 LEU 975 HG 0.22 -0.05 -0.10 -0.04 1.64 1.67 1zy5A1 LEU 975 HD13 0.25 -0.01 0.01 -0.04 0.93 1.13 1zy5A1 LEU 975 HD23 0.25 0.01 -0.07 -0.04 0.89 1.04 1zy5A1 LEU 976 H -0.02 0.51 -0.16 -0.55 8.37 8.15 1zy5A1 LEU 976 HA 0.01 -0.00 0.40 -0.75 4.35 4.00 1zy5A1 LEU 976 HB2 -0.01 0.07 0.15 -0.04 1.64 1.81 1zy5A1 LEU 976 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.55 1zy5A1 LEU 976 HG -0.04 0.06 -0.04 -0.04 1.64 1.58 1zy5A1 LEU 976 HD13 0.00 -0.04 -0.23 -0.04 0.93 0.62 1zy5A1 LEU 976 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 1zy5A1 ASN 977 H -0.05 0.49 -0.25 -0.55 8.53 8.18 1zy5A1 ASN 977 HA -0.04 0.11 0.67 -0.75 4.76 4.75 1zy5A1 ASN 977 HB2 -0.05 0.04 0.06 -0.04 2.88 2.89 1zy5A1 ASN 977 HB3 -0.05 -0.03 0.08 -0.04 2.79 2.74 1zy5A1 ASN 977 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.90 1zy5A1 ASN 977 HD22 -0.02 -0.03 -0.06 -0.04 7.74 7.58 1zy5A1 SER 978 H -0.14 0.28 -0.42 -0.55 8.46 7.63 1zy5A1 SER 978 HA -0.32 0.05 0.39 -0.75 4.49 3.86 1zy5A1 SER 978 HB2 -1.25 -0.03 0.06 -0.04 3.95 2.69 1zy5A1 SER 978 HB3 -0.46 0.14 0.18 -0.04 3.93 3.75 1zy5A1 GLY 979 H -0.06 0.21 -0.21 -0.55 8.43 7.82 1zy5A1 GLY 979 HA2 0.01 0.04 0.25 -0.51 4.01 3.80 1zy5A1 GLY 979 HA3 0.01 0.16 0.63 -0.51 4.01 4.30 1zy5A1 TRP 980 H 0.05 0.04 -0.25 -0.55 7.97 7.27 1zy5A1 TRP 980 HA -0.02 0.13 0.46 -0.75 4.62 4.43 1zy5A1 TRP 980 HB2 0.07 0.01 -0.01 -0.04 3.23 3.26 1zy5A1 TRP 980 HB3 0.07 -0.04 -0.02 -0.04 3.23 3.20 1zy5A1 TRP 980 HD1 0.01 0.05 -0.30 -0.04 7.22 6.95 1zy5A1 TRP 980 HE1 0.03 0.00 -0.05 -0.04 10.20 10.13 1zy5A1 TRP 980 HE3 0.11 -0.02 -0.05 -0.04 7.59 7.60 1zy5A1 TRP 980 HZ2 0.04 -0.01 -0.02 -0.04 7.44 7.40 1zy5A1 TRP 980 HZ3 0.08 0.04 -0.05 -0.04 7.13 7.16 1zy5A1 TRP 980 HH2 0.05 0.01 -0.03 -0.04 7.19 7.19 1zy5A1 LEU 981 H 0.11 0.01 -0.19 -0.55 8.37 7.74 1zy5A1 LEU 981 HA -0.31 0.06 0.49 -0.75 4.35 3.84 1zy5A1 LEU 981 HB2 0.05 -0.02 0.07 -0.04 1.64 1.69 1zy5A1 LEU 981 HB3 -0.02 0.10 -0.09 -0.04 1.64 1.59 1zy5A1 LEU 981 HG 0.34 0.00 -0.01 -0.04 1.64 1.93 1zy5A1 LEU 981 HD13 0.38 0.02 -0.13 -0.04 0.93 1.16 1zy5A1 LEU 981 HD23 0.11 -0.00 -0.04 -0.04 0.89 0.92 1zy5A1 PRO 982 HA -0.23 0.05 0.36 -0.51 4.44 4.11 1zy5A1 PRO 982 HB2 -0.45 -0.02 -0.06 -0.04 2.28 1.71 1zy5A1 PRO 982 HB3 -0.32 0.00 0.06 -0.04 2.02 1.73 1zy5A1 PRO 982 HG2 -2.05 -0.02 0.05 -0.04 2.03 -0.03 1zy5A1 PRO 982 HG3 -0.76 0.07 0.07 -0.04 2.03 1.37 1zy5A1 PRO 982 HD2 -1.36 0.03 0.14 -0.04 3.68 2.45 1zy5A1 PRO 982 HD3 -1.65 0.18 0.24 -0.04 3.65 2.39 1zy5A1 VAL 983 H -0.09 0.06 0.13 -0.55 8.24 7.79 1zy5A1 VAL 983 HA -0.04 0.06 0.47 -0.75 4.13 3.87 1zy5A1 VAL 983 HB -0.03 0.00 0.06 -0.04 2.12 2.11 1zy5A1 VAL 983 HG13 -0.03 0.01 0.06 -0.04 0.97 0.98 1zy5A1 VAL 983 HG23 -0.05 -0.00 0.03 -0.04 0.95 0.89 1zy5A1 LYS 984 H -0.00 0.07 0.13 -0.55 8.42 8.06 1zy5A1 LYS 984 HA 0.05 0.05 0.26 -0.75 4.32 3.93 1zy5A1 LYS 984 HB2 0.03 -0.02 -0.08 -0.04 1.87 1.76 1zy5A1 LYS 984 HB3 0.06 -0.07 0.08 -0.04 1.79 1.82 1zy5A1 LYS 984 HG2 0.04 0.08 0.05 -0.04 1.46 1.59 1zy5A1 LYS 984 HG3 0.02 -0.01 0.10 -0.04 1.46 1.53 1zy5A1 LYS 984 HD2 0.04 -0.04 -0.09 -0.04 1.69 1.56 1zy5A1 LYS 984 HD3 0.06 0.00 -0.04 -0.04 1.68 1.66 1zy5A1 LYS 984 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 1zy5A1 LYS 984 HE3 0.03 0.04 -0.01 -0.04 2.99 3.02 1zy5A1 HIS 985 H 0.15 0.08 0.17 -0.55 8.41 8.27 1zy5A1 HIS 985 HA 0.00 0.21 0.62 -0.75 4.63 4.71 1zy5A1 HIS 985 HB2 0.02 0.10 0.14 -0.04 3.26 3.49 1zy5A1 HIS 985 HB3 0.02 -0.09 0.12 -0.04 3.20 3.20 1zy5A1 HIS 985 HD2 0.00 0.05 0.07 -0.04 6.97 7.05 1zy5A1 HIS 985 HE1 0.00 0.07 0.05 -0.04 7.75 7.83 1zy5A1 GLN 986 H -0.52 0.23 0.18 -0.55 8.47 7.81 1zy5A1 GLN 986 HA -0.02 0.11 0.37 -0.75 4.36 4.07 1zy5A1 GLN 986 HB2 -0.18 0.07 0.17 -0.04 2.15 2.17 1zy5A1 GLN 986 HB3 -0.05 -0.03 0.11 -0.04 2.02 2.02 1zy5A1 GLN 986 HG2 0.01 0.00 -0.10 -0.04 2.40 2.28 1zy5A1 GLN 986 HG3 -0.02 0.01 0.05 -0.04 2.39 2.40 1zy5A1 GLN 986 HE21 -0.01 0.03 0.00 -0.04 6.97 6.94 1zy5A1 GLN 986 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.64 1zy5A1 ASP 987 H 0.62 0.09 -0.23 -0.55 8.40 8.33 1zy5A1 ASP 987 HA 0.09 0.10 0.37 -0.75 4.63 4.43 1zy5A1 ASP 987 HB2 0.06 -0.04 0.02 -0.04 2.71 2.71 1zy5A1 ASP 987 HB3 0.04 0.08 -0.00 -0.04 2.70 2.77 1zy5A1 GLU 988 H 0.15 0.28 -0.31 -0.55 8.60 8.17 1zy5A1 GLU 988 HA 0.06 0.10 0.52 -0.75 4.29 4.22 1zy5A1 GLU 988 HB2 0.10 -0.12 0.15 -0.04 2.09 2.17 1zy5A1 GLU 988 HB3 0.07 0.05 0.00 -0.04 1.99 2.08 1zy5A1 GLU 988 HG2 0.07 0.01 0.04 -0.04 2.34 2.42 1zy5A1 GLU 988 HG3 0.07 0.02 0.03 -0.04 2.34 2.41 1zy5A1 VAL 989 H 0.06 0.45 -0.09 -0.55 8.24 8.11 1zy5A1 VAL 989 HA 0.03 0.03 0.36 -0.75 4.13 3.80 1zy5A1 VAL 989 HB 0.02 0.09 0.12 -0.04 2.12 2.31 1zy5A1 VAL 989 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.85 1zy5A1 VAL 989 HG23 0.01 0.02 -0.13 -0.04 0.95 0.81 1zy5A1 ILE 990 H 0.04 0.54 -0.23 -0.55 8.25 8.05 1zy5A1 ILE 990 HA 0.02 0.05 0.40 -0.75 4.18 3.89 1zy5A1 ILE 990 HB 0.04 0.08 0.14 -0.04 1.89 2.11 1zy5A1 ILE 990 HG12 0.02 -0.01 -0.01 -0.04 1.49 1.45 1zy5A1 ILE 990 HG13 0.03 0.14 0.03 -0.04 1.21 1.37 1zy5A1 ILE 990 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.74 1zy5A1 ILE 990 HD13 0.03 -0.04 -0.10 -0.04 0.88 0.74 1zy5A1 LYS 991 H 0.04 0.47 -0.08 -0.55 8.42 8.29 1zy5A1 LYS 991 HA 0.03 0.05 0.45 -0.75 4.32 4.09 1zy5A1 LYS 991 HB2 0.04 0.06 0.17 -0.04 1.87 2.10 1zy5A1 LYS 991 HB3 0.04 -0.02 0.04 -0.04 1.79 1.81 1zy5A1 LYS 991 HG2 0.03 -0.04 0.04 -0.04 1.46 1.45 1zy5A1 LYS 991 HG3 0.03 0.18 0.13 -0.04 1.46 1.76 1zy5A1 LYS 991 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.67 1zy5A1 LYS 991 HD3 0.03 -0.01 0.01 -0.04 1.68 1.68 1zy5A1 LYS 991 HE2 0.02 0.02 -0.01 -0.04 2.99 2.99 1zy5A1 LYS 991 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1zy5A1 GLU 992 H 0.04 0.51 -0.26 -0.55 8.60 8.34 1zy5A1 GLU 992 HA 0.02 0.04 0.50 -0.75 4.29 4.10 1zy5A1 GLU 992 HB2 0.03 0.12 0.14 -0.04 2.09 2.34 1zy5A1 GLU 992 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.92 1zy5A1 GLU 992 HG2 0.04 -0.02 0.01 -0.04 2.34 2.33 1zy5A1 GLU 992 HG3 0.05 0.00 0.01 -0.04 2.34 2.37 1zy5A1 ALA 993 H 0.02 0.51 -0.13 -0.55 8.40 8.26 1zy5A1 ALA 993 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 1zy5A1 ALA 993 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1zy5A1 LEU 994 H 0.02 0.25 -0.54 -0.55 8.37 7.55 1zy5A1 LEU 994 HA 0.01 0.03 0.48 -0.75 4.35 4.12 1zy5A1 LEU 994 HB2 0.02 0.14 0.20 -0.04 1.64 1.96 1zy5A1 LEU 994 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 1zy5A1 LEU 994 HG 0.02 0.21 -0.04 -0.04 1.64 1.79 1zy5A1 LEU 994 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.81 1zy5A1 LEU 994 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1zy5A1 LYS 995 H 0.01 0.38 -0.08 -0.55 8.42 8.18 1zy5A1 LYS 995 HA 0.00 0.09 0.54 -0.75 4.32 4.20 1zy5A1 LYS 995 HB2 -0.01 -0.05 0.13 -0.04 1.87 1.89 1zy5A1 LYS 995 HB3 0.00 -0.00 0.12 -0.04 1.79 1.87 1zy5A1 LYS 995 HG2 0.00 0.09 0.12 -0.04 1.46 1.63 1zy5A1 LYS 995 HG3 -0.01 0.01 -0.26 -0.04 1.46 1.16 1zy5A1 LYS 995 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 1zy5A1 LYS 995 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.61 1zy5A1 LYS 995 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1zy5A1 LYS 995 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 1zy5A1 SER 996 H 0.00 0.27 -0.51 -0.55 8.46 7.68 1zy5A1 SER 996 HA -0.00 0.09 0.39 -0.75 4.49 4.22 1zy5A1 SER 996 HB2 0.00 -0.06 0.04 -0.04 3.95 3.89 1zy5A1 SER 996 HB3 0.00 0.04 0.02 -0.04 3.93 3.95