============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 6 0.840 4.732 -8.514 -5.929 -99.200 -91.000 HIS 7 0.900 -0.186 -8.668 -0.072 -99.200 -91.000 TYR 16 0.840 8.731 3.245 10.720 -99.200 -91.000 PHE 19 1.000 18.431 -1.422 4.396 -99.200 -91.000 TYR 33 0.840 0.064 -3.109 1.260 -99.200 -91.000 TYR 52 0.840 10.939 7.058 13.034 -99.200 -91.000 TRP 56 1.040 15.916 11.237 5.463 -99.200 -91.000 TRP6 56 1.020 14.330 9.646 4.721 -99.200 -91.000 PHE 69 1.000 11.323 8.606 -0.091 -99.200 -91.000 TRP 88 1.040 10.362 -4.866 -1.202 -99.200 -91.000 TRP6 88 1.020 8.701 -3.297 -0.597 -99.200 -91.000 PHE 94 1.000 -6.552 -14.868 -5.088 -99.200 -91.000 PHE 103 1.000 1.742 -9.170 -10.285 -99.200 -91.000 TYR 108 0.840 9.162 -9.006 -26.727 -99.200 -91.000 TRP 124 1.040 19.862 0.367 -4.220 -99.200 -91.000 TRP6 124 1.020 17.718 1.290 -3.889 -99.200 -91.000 TYR 125 0.840 18.449 9.516 -5.416 -99.200 -91.000 TYR 134 0.840 11.158 10.813 -15.335 -99.200 -91.000 HIS 138 0.900 3.251 16.408 -11.268 -99.200 -91.000 PHE 139 1.000 3.393 12.052 -3.793 -99.200 -91.000 TYR 168 0.840 11.710 -13.270 -15.250 -99.200 -91.000 TYR 172 0.840 15.036 4.633 -8.975 -99.200 -91.000 PHE 175 1.000 8.209 7.345 -3.323 -99.200 -91.000 PHE 186 1.000 12.223 14.131 7.649 -99.200 -91.000 PHE 187 1.000 17.026 16.029 4.394 -99.200 -91.000 PHE 197 1.000 8.904 10.678 4.327 -99.200 -91.000 PHE 204 1.000 3.280 1.974 -9.186 -99.200 -91.000 TYR 206 0.840 4.353 -2.031 -13.760 -99.200 -91.000 TYR 209 0.840 8.227 -10.542 -18.516 -99.200 -91.000 TYR 210 0.840 2.720 -8.171 -24.276 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iunE1 PRO 583 HA -0.01 -0.08 0.20 -0.51 4.44 4.03 2iunE1 PRO 583 HB2 -0.01 0.05 -0.09 -0.04 2.28 2.18 2iunE1 PRO 583 HB3 -0.04 -0.01 0.06 -0.04 2.02 1.99 2iunE1 PRO 583 HG2 -0.02 0.01 -0.14 -0.04 2.03 1.83 2iunE1 PRO 583 HG3 -0.03 0.02 0.00 -0.04 2.03 1.98 2iunE1 PRO 583 HD2 -0.03 -0.04 0.02 -0.04 3.68 3.59 2iunE1 PRO 583 HD3 -0.03 0.00 0.04 -0.04 3.65 3.62 2iunE1 GLU 584 H 0.00 0.08 0.11 -0.55 8.60 8.26 2iunE1 GLU 584 HA 0.00 0.05 0.42 -0.75 4.29 4.00 2iunE1 GLU 584 HB2 0.02 -0.03 0.20 -0.04 2.09 2.24 2iunE1 GLU 584 HB3 0.01 0.04 0.00 -0.04 1.99 2.00 2iunE1 GLU 584 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 2iunE1 GLU 584 HG3 0.00 -0.01 0.06 -0.04 2.34 2.36 2iunE1 VAL 585 H 0.04 0.09 0.10 -0.55 8.24 7.92 2iunE1 VAL 585 HA 0.03 0.44 0.99 -0.75 4.13 4.84 2iunE1 VAL 585 HB 0.08 -0.07 0.10 -0.04 2.12 2.19 2iunE1 VAL 585 HG13 0.08 0.00 -0.13 -0.04 0.97 0.88 2iunE1 VAL 585 HG23 0.03 -0.02 -0.11 -0.04 0.95 0.81 2iunE1 ALA 586 H 0.07 0.55 0.33 -0.55 8.40 8.81 2iunE1 ALA 586 HA 0.20 0.27 1.05 -0.75 4.34 5.10 2iunE1 ALA 586 HB3 0.11 -0.01 0.02 -0.04 1.41 1.49 2iunE1 THR 587 H 0.31 0.56 0.38 -0.55 8.28 8.98 2iunE1 THR 587 HA 0.25 0.41 1.26 -0.75 4.39 5.56 2iunE1 THR 587 HB 0.09 0.04 0.15 -0.04 4.32 4.56 2iunE1 THR 587 HG23 0.13 -0.01 -0.15 -0.04 1.22 1.15 2iunE1 TYR 588 H -0.06 0.51 0.40 -0.55 8.29 8.59 2iunE1 TYR 588 HA -0.39 0.30 0.97 -0.75 4.56 4.68 2iunE1 TYR 588 HB2 -2.02 0.03 -0.21 -0.04 3.06 0.81 2iunE1 TYR 588 HB3 -1.12 -0.04 0.03 -0.04 2.98 1.80 2iunE1 TYR 588 HD2 -0.42 -0.02 -0.24 -0.04 7.15 6.43 2iunE1 TYR 588 HE2 -0.33 -0.02 -0.14 -0.04 6.85 6.31 2iunE1 HIS 589 H -0.86 0.50 0.37 -0.55 8.41 7.89 2iunE1 HIS 589 HA -0.40 0.35 0.81 -0.75 4.63 4.63 2iunE1 HIS 589 HB2 -0.40 0.08 0.24 -0.04 3.26 3.13 2iunE1 HIS 589 HB3 -0.17 -0.01 0.06 -0.04 3.20 3.03 2iunE1 HIS 589 HD2 -0.06 -0.01 -0.13 -0.04 6.97 6.72 2iunE1 HIS 589 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.66 2iunE1 CYS 590 H -0.45 0.55 0.43 -0.55 8.50 8.48 2iunE1 CYS 590 HA -0.21 0.15 0.70 -0.75 4.58 4.46 2iunE1 CYS 590 HB2 -0.44 -0.04 0.20 -0.04 2.97 2.64 2iunE1 CYS 590 HB3 -0.63 0.05 0.08 -0.04 2.97 2.43 2iunE1 GLY 591 H 0.25 0.12 0.25 -0.55 8.43 8.50 2iunE1 GLY 591 HA2 0.46 -0.01 0.47 -0.51 4.01 4.42 2iunE1 GLY 591 HA3 0.50 0.31 0.82 -0.51 4.01 5.14 2iunE1 ASP 592 H 0.23 0.43 0.34 -0.55 8.40 8.85 2iunE1 ASP 592 HA 0.12 0.16 0.83 -0.75 4.63 4.98 2iunE1 ASP 592 HB2 0.06 0.10 0.12 -0.04 2.71 2.94 2iunE1 ASP 592 HB3 0.03 0.03 0.32 -0.04 2.70 3.03 2iunE1 ASN 593 H -0.08 0.25 0.11 -0.55 8.53 8.27 2iunE1 ASN 593 HA -0.42 0.14 0.30 -0.75 4.76 4.02 2iunE1 ASN 593 HB2 -0.71 0.06 0.07 -0.04 2.88 2.26 2iunE1 ASN 593 HB3 -1.56 0.03 0.04 -0.04 2.79 1.26 2iunE1 ASN 593 HD21 -0.19 0.00 -0.04 -0.04 7.03 6.75 2iunE1 ASN 593 HD22 -0.38 0.03 -0.04 -0.04 7.74 7.31 2iunE1 LEU 594 H -0.07 -0.04 -0.46 -0.55 8.37 7.24 2iunE1 LEU 594 HA -0.07 0.24 0.71 -0.75 4.35 4.47 2iunE1 LEU 594 HB2 -0.04 -0.10 -0.04 -0.04 1.64 1.42 2iunE1 LEU 594 HB3 -0.04 0.06 0.03 -0.04 1.64 1.66 2iunE1 LEU 594 HG -0.08 -0.07 -0.13 -0.04 1.64 1.33 2iunE1 LEU 594 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.82 2iunE1 LEU 594 HD23 -0.05 0.03 -0.04 -0.04 0.89 0.79 2iunE1 LEU 595 H -0.04 0.57 -0.26 -0.55 8.37 8.09 2iunE1 LEU 595 HA -0.09 -0.02 0.23 -0.75 4.35 3.71 2iunE1 LEU 595 HB2 -0.04 0.13 -0.22 -0.04 1.64 1.47 2iunE1 LEU 595 HB3 -0.07 -0.02 0.04 -0.04 1.64 1.54 2iunE1 LEU 595 HG -0.01 0.03 -0.34 -0.04 1.64 1.28 2iunE1 LEU 595 HD13 0.02 0.00 -0.20 -0.04 0.93 0.72 2iunE1 LEU 595 HD23 0.06 0.03 -0.32 -0.04 0.89 0.62 2iunE1 GLU 596 H -0.09 -0.11 -0.17 -0.55 8.60 7.69 2iunE1 GLU 596 HA -0.07 0.30 0.92 -0.75 4.29 4.69 2iunE1 GLU 596 HB2 -0.02 -0.10 -0.11 -0.04 2.09 1.81 2iunE1 GLU 596 HB3 0.01 -0.01 -0.05 -0.04 1.99 1.90 2iunE1 GLU 596 HG2 0.03 -0.01 0.01 -0.04 2.34 2.32 2iunE1 GLU 596 HG3 -0.01 0.21 -0.23 -0.04 2.34 2.27 2iunE1 SER 597 H -0.12 -0.05 0.07 -0.55 8.46 7.81 2iunE1 SER 597 HA 0.01 0.23 0.89 -0.75 4.49 4.87 2iunE1 SER 597 HB2 -0.02 -0.06 0.22 -0.04 3.95 4.05 2iunE1 SER 597 HB3 0.01 0.10 0.05 -0.04 3.93 4.04 2iunE1 TYR 598 H 0.23 0.27 -0.03 -0.55 8.29 8.21 2iunE1 TYR 598 HA -0.05 0.22 0.27 -0.75 4.56 4.25 2iunE1 TYR 598 HB2 -0.01 0.00 0.11 -0.04 3.06 3.13 2iunE1 TYR 598 HB3 -0.10 0.06 -0.07 -0.04 2.98 2.84 2iunE1 TYR 598 HD2 0.00 0.05 -0.08 -0.04 7.15 7.08 2iunE1 TYR 598 HE2 0.05 0.01 -0.12 -0.04 6.85 6.75 2iunE1 ASP 599 H -0.07 0.33 -0.26 -0.55 8.40 7.85 2iunE1 ASP 599 HA -0.11 0.25 0.94 -0.75 4.63 4.96 2iunE1 ASP 599 HB2 0.00 0.07 0.19 -0.04 2.71 2.93 2iunE1 ASP 599 HB3 0.00 -0.03 -0.06 -0.04 2.70 2.57 2iunE1 ILE 600 H -0.16 0.44 0.19 -0.55 8.25 8.17 2iunE1 ILE 600 HA -0.24 0.33 0.92 -0.75 4.18 4.44 2iunE1 ILE 600 HB -0.23 0.02 0.04 -0.04 1.89 1.67 2iunE1 ILE 600 HG12 -0.17 -0.05 0.11 -0.04 1.49 1.35 2iunE1 ILE 600 HG13 -0.37 -0.09 0.02 -0.04 1.21 0.74 2iunE1 ILE 600 HG23 -0.65 0.02 -0.16 -0.04 0.93 0.09 2iunE1 ILE 600 HD13 -0.44 0.03 -0.12 -0.04 0.88 0.31 2iunE1 PHE 601 H 0.09 0.74 0.32 -0.55 8.34 8.93 2iunE1 PHE 601 HA -0.08 0.17 0.74 -0.75 4.62 4.69 2iunE1 PHE 601 HB2 0.05 -0.02 0.19 -0.04 3.15 3.34 2iunE1 PHE 601 HB3 0.09 -0.01 0.00 -0.04 3.06 3.10 2iunE1 PHE 601 HD2 -0.06 0.07 -0.04 -0.04 7.28 7.21 2iunE1 PHE 601 HE2 -0.04 -0.01 -0.05 -0.04 7.38 7.24 2iunE1 PHE 601 HZ -0.03 -0.04 -0.04 -0.04 7.32 7.17 2iunE1 ALA 602 H -0.10 0.86 0.47 -0.55 8.40 9.08 2iunE1 ALA 602 HA 0.21 0.22 0.95 -0.75 4.34 4.97 2iunE1 ALA 602 HB3 0.01 -0.04 -0.03 -0.04 1.41 1.32 2iunE1 SER 603 H -0.23 0.43 0.27 -0.55 8.46 8.39 2iunE1 SER 603 HA -0.47 0.29 1.04 -0.75 4.49 4.60 2iunE1 SER 603 HB2 -2.49 -0.03 -0.01 -0.04 3.95 1.37 2iunE1 SER 603 HB3 -1.22 -0.06 -0.01 -0.04 3.93 2.60 2iunE1 LEU 604 H -0.32 0.64 0.23 -0.55 8.37 8.38 2iunE1 LEU 604 HA -0.35 0.16 0.88 -0.75 4.35 4.29 2iunE1 LEU 604 HB2 -0.35 -0.08 -0.30 -0.04 1.64 0.88 2iunE1 LEU 604 HB3 -0.31 0.13 0.02 -0.04 1.64 1.44 2iunE1 LEU 604 HG -0.10 0.20 0.01 -0.04 1.64 1.71 2iunE1 LEU 604 HD13 -0.51 -0.02 -0.43 -0.04 0.93 -0.07 2iunE1 LEU 604 HD23 -0.91 -0.01 -0.14 -0.04 0.89 -0.22 2iunE1 PRO 605 HA -0.27 0.07 0.59 -0.51 4.44 4.32 2iunE1 PRO 605 HB2 -0.12 0.02 -0.07 -0.04 2.28 2.06 2iunE1 PRO 605 HB3 -0.18 0.01 0.06 -0.04 2.02 1.86 2iunE1 PRO 605 HG2 -0.17 0.05 -0.01 -0.04 2.03 1.85 2iunE1 PRO 605 HG3 -0.14 0.05 0.02 -0.04 2.03 1.92 2iunE1 PRO 605 HD2 -0.27 0.23 0.21 -0.04 3.68 3.80 2iunE1 PRO 605 HD3 -0.80 0.09 -0.03 -0.04 3.65 2.87 2iunE1 ASN 606 H -0.05 0.14 0.13 -0.55 8.53 8.20 2iunE1 ASN 606 HA -0.04 0.01 0.31 -0.75 4.76 4.29 2iunE1 ASN 606 HB2 -0.11 0.15 -0.03 -0.04 2.88 2.85 2iunE1 ASN 606 HB3 -0.06 -0.00 0.13 -0.04 2.79 2.82 2iunE1 ASN 606 HD21 -0.03 -0.02 -0.11 -0.04 7.03 6.82 2iunE1 ASN 606 HD22 -0.08 0.05 -0.15 -0.04 7.74 7.52 2iunE1 THR 607 H -0.08 0.09 -0.26 -0.55 8.28 7.48 2iunE1 THR 607 HA -0.09 0.05 0.28 -0.75 4.39 3.88 2iunE1 THR 607 HB -0.04 -0.12 -0.27 -0.04 4.32 3.85 2iunE1 THR 607 HG23 -0.05 0.07 -0.00 -0.04 1.22 1.19 2iunE1 ASN 608 H -0.18 0.18 -0.29 -0.55 8.53 7.69 2iunE1 ASN 608 HA -0.16 0.16 0.85 -0.75 4.76 4.85 2iunE1 ASN 608 HB2 -0.25 0.20 -0.11 -0.04 2.88 2.68 2iunE1 ASN 608 HB3 -0.31 -0.02 0.03 -0.04 2.79 2.45 2iunE1 ASN 608 HD21 -0.15 -0.12 -0.04 -0.04 7.03 6.68 2iunE1 ASN 608 HD22 -0.19 0.15 -0.07 -0.04 7.74 7.58 2iunE1 ALA 609 H -0.25 0.28 0.26 -0.55 8.40 8.14 2iunE1 ALA 609 HA -0.30 0.16 0.84 -0.75 4.34 4.29 2iunE1 ALA 609 HB3 -0.06 0.03 0.03 -0.04 1.41 1.36 2iunE1 ALA 610 H -0.33 0.64 0.40 -0.55 8.40 8.56 2iunE1 ALA 610 HA -0.42 0.24 0.84 -0.75 4.34 4.24 2iunE1 ALA 610 HB3 -1.12 -0.00 -0.05 -0.04 1.41 0.19 2iunE1 LYS 611 H -0.29 0.24 0.23 -0.55 8.42 8.04 2iunE1 LYS 611 HA -0.37 0.33 0.97 -0.75 4.32 4.50 2iunE1 LYS 611 HB2 -0.20 -0.07 0.15 -0.04 1.87 1.71 2iunE1 LYS 611 HB3 -0.20 0.09 -0.07 -0.04 1.79 1.57 2iunE1 LYS 611 HG2 -0.46 -0.06 -0.08 -0.04 1.46 0.81 2iunE1 LYS 611 HG3 -0.28 -0.02 0.03 -0.04 1.46 1.15 2iunE1 LYS 611 HD2 -0.47 0.03 -0.15 -0.04 1.69 1.06 2iunE1 LYS 611 HD3 -1.23 0.03 -0.27 -0.04 1.68 0.17 2iunE1 LYS 611 HE2 -0.81 0.02 -0.08 -0.04 2.99 2.07 2iunE1 LYS 611 HE3 -0.86 -0.02 -0.09 -0.04 2.99 1.98 2iunE1 VAL 612 H -0.14 0.66 0.32 -0.55 8.24 8.53 2iunE1 VAL 612 HA 0.11 0.18 1.01 -0.75 4.13 4.68 2iunE1 VAL 612 HB -0.03 0.12 0.05 -0.04 2.12 2.22 2iunE1 VAL 612 HG13 -0.03 -0.01 -0.35 -0.04 0.97 0.55 2iunE1 VAL 612 HG23 -0.06 -0.00 -0.28 -0.04 0.95 0.56 2iunE1 ALA 613 H -0.11 0.60 0.32 -0.55 8.40 8.66 2iunE1 ALA 613 HA -0.20 0.20 0.98 -0.75 4.34 4.57 2iunE1 ALA 613 HB3 -0.60 -0.05 -0.18 -0.04 1.41 0.54 2iunE1 ALA 614 H 0.03 0.16 0.28 -0.55 8.40 8.33 2iunE1 ALA 614 HA 0.14 0.39 1.04 -0.75 4.34 5.16 2iunE1 ALA 614 HB3 0.16 -0.00 -0.11 -0.04 1.41 1.41 2iunE1 TYR 615 H 0.29 0.61 0.33 -0.55 8.29 8.97 2iunE1 TYR 615 HA 0.21 0.18 0.74 -0.75 4.56 4.94 2iunE1 TYR 615 HB2 0.07 0.03 -0.44 -0.04 3.06 2.68 2iunE1 TYR 615 HB3 0.08 0.02 -0.03 -0.04 2.98 3.00 2iunE1 TYR 615 HD2 0.05 -0.04 -0.39 -0.04 7.15 6.74 2iunE1 TYR 615 HE2 -0.04 -0.01 -0.13 -0.04 6.85 6.63 2iunE1 CYS 616 H -0.60 0.61 0.32 -0.55 8.50 8.29 2iunE1 CYS 616 HA -0.05 0.35 1.15 -0.75 4.58 5.28 2iunE1 CYS 616 HB2 0.06 -0.02 -0.10 -0.04 2.97 2.86 2iunE1 CYS 616 HB3 -0.33 -0.11 0.08 -0.04 2.97 2.57 2iunE1 ARG 617 H -0.08 0.52 0.34 -0.55 8.46 8.68 2iunE1 ARG 617 HA -0.13 0.32 1.17 -0.75 4.34 4.94 2iunE1 ARG 617 HB2 -0.03 -0.04 -0.04 -0.04 1.90 1.76 2iunE1 ARG 617 HB3 0.02 -0.05 0.10 -0.04 1.80 1.83 2iunE1 ARG 617 HG2 0.01 0.02 -0.22 -0.04 1.67 1.44 2iunE1 ARG 617 HG3 0.02 0.06 0.10 -0.04 1.67 1.80 2iunE1 ARG 617 HD2 0.10 -0.03 -0.05 -0.04 3.22 3.20 2iunE1 ARG 617 HD3 0.04 -0.01 -0.08 -0.04 3.22 3.13 2iunE1 LEU 618 H -0.03 0.67 0.44 -0.55 8.37 8.91 2iunE1 LEU 618 HA -0.05 0.23 1.11 -0.75 4.35 4.89 2iunE1 LEU 618 HB2 -0.14 -0.07 0.02 -0.04 1.64 1.41 2iunE1 LEU 618 HB3 0.16 0.06 -0.09 -0.04 1.64 1.73 2iunE1 LEU 618 HG 0.02 -0.10 -0.40 -0.04 1.64 1.11 2iunE1 LEU 618 HD13 -0.05 -0.00 -0.17 -0.04 0.93 0.67 2iunE1 LEU 618 HD23 0.06 0.04 -0.21 -0.04 0.89 0.73 2iunE1 ALA 619 H 0.02 0.92 0.46 -0.55 8.40 9.25 2iunE1 ALA 619 HA 0.19 0.29 1.13 -0.75 4.34 5.20 2iunE1 ALA 619 HB3 0.04 -0.02 0.06 -0.04 1.41 1.45 2iunE1 ALA 620 H 0.17 0.73 0.36 -0.55 8.40 9.12 2iunE1 ALA 620 HA -0.06 0.29 1.05 -0.75 4.34 4.86 2iunE1 ALA 620 HB3 -0.29 -0.02 -0.07 -0.04 1.41 0.99 2iunE1 ALA 621 H -0.04 0.77 0.36 -0.55 8.40 8.94 2iunE1 ALA 621 HA -0.02 0.36 0.89 -0.75 4.34 4.82 2iunE1 ALA 621 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 2iunE1 GLY 622 H -0.02 0.31 0.21 -0.55 8.43 8.39 2iunE1 GLY 622 HA2 -0.01 0.02 0.38 -0.51 4.01 3.89 2iunE1 GLY 622 HA3 -0.02 0.07 0.35 -0.51 4.01 3.89 2iunE1 GLY 623 H -0.02 0.10 -0.44 -0.55 8.43 7.53 2iunE1 GLY 623 HA2 0.06 0.18 0.16 -0.51 4.01 3.90 2iunE1 GLY 623 HA3 0.15 0.09 0.54 -0.51 4.01 4.28 2iunE1 VAL 624 H -0.03 0.45 -0.23 -0.55 8.24 7.88 2iunE1 VAL 624 HA -0.06 0.17 1.06 -0.75 4.13 4.55 2iunE1 VAL 624 HB -0.03 0.06 0.14 -0.04 2.12 2.24 2iunE1 VAL 624 HG13 -0.04 -0.00 -0.10 -0.04 0.97 0.79 2iunE1 VAL 624 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.80 2iunE1 VAL 625 H -0.28 0.72 0.38 -0.55 8.24 8.51 2iunE1 VAL 625 HA -0.15 0.29 1.10 -0.75 4.13 4.61 2iunE1 VAL 625 HB -1.24 -0.03 0.01 -0.04 2.12 0.81 2iunE1 VAL 625 HG13 -0.03 -0.01 -0.27 -0.04 0.97 0.62 2iunE1 VAL 625 HG23 -0.25 -0.02 -0.23 -0.04 0.95 0.42 2iunE1 SER 626 H -0.09 0.58 0.46 -0.55 8.46 8.86 2iunE1 SER 626 HA -0.16 0.33 1.19 -0.75 4.49 5.09 2iunE1 SER 626 HB2 -0.06 -0.03 0.15 -0.04 3.95 3.97 2iunE1 SER 626 HB3 -0.08 0.01 0.10 -0.04 3.93 3.92 2iunE1 GLY 627 H -0.38 0.59 0.45 -0.55 8.43 8.55 2iunE1 GLY 627 HA2 -0.17 0.04 0.70 -0.51 4.01 4.08 2iunE1 GLY 627 HA3 -0.39 0.05 0.48 -0.51 4.01 3.64 2iunE1 THR 628 H -0.10 0.46 0.39 -0.55 8.28 8.48 2iunE1 THR 628 HA 0.04 0.44 0.77 -0.75 4.39 4.89 2iunE1 THR 628 HB 0.09 -0.05 -0.20 -0.04 4.32 4.11 2iunE1 THR 628 HG23 0.00 -0.01 -0.34 -0.04 1.22 0.83 2iunE1 ILE 629 H 0.25 0.47 0.28 -0.55 8.25 8.71 2iunE1 ILE 629 HA 0.24 0.24 0.87 -0.75 4.18 4.77 2iunE1 ILE 629 HB 0.40 -0.00 -0.04 -0.04 1.89 2.21 2iunE1 ILE 629 HG12 0.49 -0.01 -0.14 -0.04 1.49 1.78 2iunE1 ILE 629 HG13 0.36 0.01 -0.28 -0.04 1.21 1.26 2iunE1 ILE 629 HG23 0.26 0.03 -0.02 -0.04 0.93 1.16 2iunE1 ILE 629 HD13 0.37 0.02 -0.11 -0.04 0.88 1.12 2iunE1 GLN 630 H 0.24 0.50 0.31 -0.55 8.47 8.97 2iunE1 GLN 630 HA 0.15 0.28 0.78 -0.75 4.36 4.82 2iunE1 GLN 630 HB2 0.14 -0.03 -0.19 -0.04 2.15 2.02 2iunE1 GLN 630 HB3 0.20 -0.08 0.04 -0.04 2.02 2.14 2iunE1 GLN 630 HG2 0.10 -0.07 -0.29 -0.04 2.40 2.10 2iunE1 GLN 630 HG3 0.10 0.22 -0.10 -0.04 2.39 2.58 2iunE1 GLN 630 HE21 0.05 -0.10 -0.05 -0.04 6.97 6.83 2iunE1 GLN 630 HE22 0.07 0.47 0.04 -0.04 7.69 8.23 2iunE1 VAL 631 H 0.13 0.28 0.18 -0.55 8.24 8.28 2iunE1 VAL 631 HA 0.09 0.29 1.12 -0.75 4.13 4.88 2iunE1 VAL 631 HB 0.07 -0.04 -0.07 -0.04 2.12 2.04 2iunE1 VAL 631 HG13 0.05 0.01 -0.19 -0.04 0.97 0.80 2iunE1 VAL 631 HG23 0.05 -0.02 -0.36 -0.04 0.95 0.58 2iunE1 THR 632 H -0.02 0.70 0.42 -0.55 8.28 8.84 2iunE1 THR 632 HA -0.23 0.21 0.74 -0.75 4.39 4.36 2iunE1 THR 632 HB 0.00 -0.04 0.02 -0.04 4.32 4.26 2iunE1 THR 632 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.11 2iunE1 SER 633 H -0.78 0.52 0.40 -0.55 8.46 8.05 2iunE1 SER 633 HA 0.16 0.04 0.45 -0.75 4.49 4.39 2iunE1 SER 633 HB2 -0.03 0.06 0.03 -0.04 3.95 3.97 2iunE1 SER 633 HB3 -0.38 -0.05 -0.11 -0.04 3.93 3.34 2iunE1 TYR 634 H -0.49 0.23 0.25 -0.55 8.29 7.73 2iunE1 TYR 634 HA 0.03 0.23 1.14 -0.75 4.56 5.20 2iunE1 TYR 634 HB2 -0.09 0.16 0.10 -0.04 3.06 3.18 2iunE1 TYR 634 HB3 -0.10 -0.03 -0.11 -0.04 2.98 2.70 2iunE1 TYR 634 HD2 -0.25 0.07 -0.02 -0.04 7.15 6.90 2iunE1 TYR 634 HE2 -0.99 0.00 -0.03 -0.04 6.85 5.79 2iunE1 ALA 635 H -0.06 0.61 0.21 -0.55 8.40 8.61 2iunE1 ALA 635 HA -0.80 0.04 0.26 -0.75 4.34 3.07 2iunE1 ALA 635 HB3 -0.52 0.01 0.07 -0.04 1.41 0.93 2iunE1 GLY 636 H 0.10 0.42 -0.00 -0.55 8.43 8.41 2iunE1 GLY 636 HA2 -0.01 0.04 0.45 -0.51 4.01 3.98 2iunE1 GLY 636 HA3 0.10 -0.05 0.34 -0.51 4.01 3.90 2iunE1 ARG 637 H -0.33 0.42 -0.27 -0.55 8.46 7.73 2iunE1 ARG 637 HA -0.18 0.06 0.59 -0.75 4.34 4.06 2iunE1 ARG 637 HB2 -0.12 0.10 0.16 -0.04 1.90 2.00 2iunE1 ARG 637 HB3 -0.22 -0.14 0.29 -0.04 1.80 1.69 2iunE1 ARG 637 HG2 -1.61 -0.08 0.10 -0.04 1.67 0.03 2iunE1 ARG 637 HG3 -0.66 0.05 0.13 -0.04 1.67 1.15 2iunE1 ARG 637 HD2 -0.26 0.02 0.10 -0.04 3.22 3.04 2iunE1 ARG 637 HD3 -0.34 -0.03 -0.09 -0.04 3.22 2.72 2iunE1 TRP 638 H 0.09 0.61 -0.21 -0.55 7.97 7.91 2iunE1 TRP 638 HA -0.08 0.11 0.52 -0.75 4.62 4.40 2iunE1 TRP 638 HB2 -0.07 -0.06 -0.01 -0.04 3.23 3.05 2iunE1 TRP 638 HB3 -0.03 0.10 -0.04 -0.04 3.23 3.22 2iunE1 TRP 638 HD1 0.03 0.13 -0.11 -0.04 7.22 7.23 2iunE1 TRP 638 HE1 0.18 -0.03 -0.08 -0.04 10.20 10.23 2iunE1 TRP 638 HE3 -0.01 0.02 -0.20 -0.04 7.59 7.36 2iunE1 TRP 638 HZ2 0.13 0.03 -0.26 -0.04 7.44 7.30 2iunE1 TRP 638 HZ3 -0.12 0.01 -0.21 -0.04 7.13 6.77 2iunE1 TRP 638 HH2 -0.66 -0.04 -0.25 -0.04 7.19 6.20 2iunE1 PRO 639 HA -0.07 0.06 0.37 -0.51 4.44 4.29 2iunE1 PRO 639 HB2 -0.21 -0.02 0.00 -0.04 2.28 2.01 2iunE1 PRO 639 HB3 -0.15 -0.00 0.12 -0.04 2.02 1.94 2iunE1 PRO 639 HG2 -0.38 -0.00 0.06 -0.04 2.03 1.67 2iunE1 PRO 639 HG3 -0.29 0.11 0.16 -0.04 2.03 1.97 2iunE1 PRO 639 HD2 -0.67 0.05 0.12 -0.04 3.68 3.14 2iunE1 PRO 639 HD3 -0.79 0.19 0.23 -0.04 3.65 3.24 2iunE1 LYS 640 H -0.03 0.08 0.08 -0.55 8.42 8.00 2iunE1 LYS 640 HA 0.11 0.38 0.71 -0.75 4.32 4.76 2iunE1 LYS 640 HB2 0.01 -0.10 0.22 -0.04 1.87 1.96 2iunE1 LYS 640 HB3 0.04 -0.00 0.16 -0.04 1.79 1.95 2iunE1 LYS 640 HG2 0.00 -0.07 0.03 -0.04 1.46 1.39 2iunE1 LYS 640 HG3 0.01 -0.07 0.05 -0.04 1.46 1.40 2iunE1 LYS 640 HD2 0.03 -0.09 -0.26 -0.04 1.69 1.33 2iunE1 LYS 640 HD3 0.08 0.14 -0.38 -0.04 1.68 1.48 2iunE1 LYS 640 HE2 0.02 0.35 0.04 -0.04 2.99 3.36 2iunE1 LYS 640 HE3 -0.00 -0.14 -0.01 -0.04 2.99 2.79 2iunE1 VAL 641 H -0.08 0.33 -0.31 -0.55 8.24 7.63 2iunE1 VAL 641 HA 0.01 0.08 0.81 -0.75 4.13 4.28 2iunE1 VAL 641 HB -0.04 0.02 -0.00 -0.04 2.12 2.05 2iunE1 VAL 641 HG13 -0.14 -0.00 -0.06 -0.04 0.97 0.73 2iunE1 VAL 641 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.72 2iunE1 GLY 642 H 0.07 0.11 0.07 -0.55 8.43 8.13 2iunE1 GLY 642 HA2 0.10 -0.00 0.27 -0.51 4.01 3.86 2iunE1 GLY 642 HA3 0.16 0.19 0.47 -0.51 4.01 4.31 2iunE1 ASN 643 H 0.20 0.24 0.10 -0.55 8.53 8.53 2iunE1 ASN 643 HA 0.14 0.12 0.75 -0.75 4.76 5.02 2iunE1 ASN 643 HB2 0.07 0.11 -0.06 -0.04 2.88 2.97 2iunE1 ASN 643 HB3 0.07 -0.01 0.13 -0.04 2.79 2.94 2iunE1 ASN 643 HD21 0.01 0.08 0.00 -0.04 7.03 7.08 2iunE1 ASN 643 HD22 0.03 0.06 -0.00 -0.04 7.74 7.79 2iunE1 SER 644 H -0.24 0.06 0.07 -0.55 8.46 7.80 2iunE1 SER 644 HA -0.14 0.29 0.20 -0.75 4.49 4.09 2iunE1 SER 644 HB2 -0.59 0.11 -0.10 -0.04 3.95 3.33 2iunE1 SER 644 HB3 -1.66 0.04 0.00 -0.04 3.93 2.28 2iunE1 VAL 645 H -0.07 -0.01 -0.25 -0.55 8.24 7.36 2iunE1 VAL 645 HA -0.06 0.12 0.33 -0.75 4.13 3.76 2iunE1 VAL 645 HB -0.02 -0.11 0.00 -0.04 2.12 1.96 2iunE1 VAL 645 HG13 -0.02 0.07 -0.14 -0.04 0.97 0.85 2iunE1 VAL 645 HG23 -0.05 0.02 -0.21 -0.04 0.95 0.67 2iunE1 THR 646 H 0.01 0.00 -0.22 -0.55 8.28 7.53 2iunE1 THR 646 HA 0.01 0.21 0.69 -0.75 4.39 4.54 2iunE1 THR 646 HB 0.03 0.03 0.05 -0.04 4.32 4.38 2iunE1 THR 646 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 2iunE1 ASP 647 H 0.07 0.45 0.04 -0.55 8.40 8.41 2iunE1 ASP 647 HA 0.07 0.12 0.79 -0.75 4.63 4.86 2iunE1 ASP 647 HB2 0.25 0.10 0.01 -0.04 2.71 3.03 2iunE1 ASP 647 HB3 0.14 -0.03 0.09 -0.04 2.70 2.86 2iunE1 GLY 648 H 0.02 0.23 -0.27 -0.55 8.43 7.86 2iunE1 GLY 648 HA2 -0.03 0.07 0.47 -0.51 4.01 4.01 2iunE1 GLY 648 HA3 0.03 0.07 0.62 -0.51 4.01 4.22 2iunE1 ILE 649 H -0.06 0.55 0.26 -0.55 8.25 8.45 2iunE1 ILE 649 HA 0.36 0.12 0.79 -0.75 4.18 4.70 2iunE1 ILE 649 HB -0.27 -0.06 0.15 -0.04 1.89 1.67 2iunE1 ILE 649 HG12 -0.45 0.01 -0.09 -0.04 1.49 0.91 2iunE1 ILE 649 HG13 -0.30 -0.03 -0.15 -0.04 1.21 0.69 2iunE1 ILE 649 HG23 -0.27 0.01 -0.22 -0.04 0.93 0.40 2iunE1 ILE 649 HD13 -0.76 -0.01 -0.12 -0.04 0.88 -0.05 2iunE1 LYS 650 H 0.37 0.24 0.09 -0.55 8.42 8.56 2iunE1 LYS 650 HA 0.14 0.36 1.08 -0.75 4.32 5.15 2iunE1 LYS 650 HB2 0.09 -0.04 0.06 -0.04 1.87 1.94 2iunE1 LYS 650 HB3 0.18 -0.01 0.00 -0.04 1.79 1.93 2iunE1 LYS 650 HG2 0.11 0.03 0.00 -0.04 1.46 1.56 2iunE1 LYS 650 HG3 0.12 -0.06 -0.48 -0.04 1.46 1.00 2iunE1 LYS 650 HD2 0.11 0.12 -0.03 -0.04 1.69 1.85 2iunE1 LYS 650 HD3 0.16 -0.10 -0.03 -0.04 1.68 1.67 2iunE1 LYS 650 HE2 0.11 -0.10 -0.02 -0.04 2.99 2.93 2iunE1 LYS 650 HE3 0.07 0.02 -0.02 -0.04 2.99 3.02 2iunE1 PHE 651 H -0.00 0.55 0.36 -0.55 8.34 8.70 2iunE1 PHE 651 HA 0.06 0.20 0.59 -0.75 4.62 4.71 2iunE1 PHE 651 HB2 0.12 0.01 -0.02 -0.04 3.15 3.22 2iunE1 PHE 651 HB3 0.32 0.10 -0.22 -0.04 3.06 3.22 2iunE1 PHE 651 HD2 0.18 0.00 -0.47 -0.04 7.28 6.94 2iunE1 PHE 651 HE2 -0.59 -0.02 -0.25 -0.04 7.38 6.49 2iunE1 PHE 651 HZ -0.46 -0.02 -0.21 -0.04 7.32 6.59 2iunE1 ALA 652 H 0.34 0.56 0.34 -0.55 8.40 9.09 2iunE1 ALA 652 HA 0.19 0.27 1.03 -0.75 4.34 5.08 2iunE1 ALA 652 HB3 -0.07 -0.02 -0.05 -0.04 1.41 1.23 2iunE1 ILE 653 H 0.22 0.58 0.36 -0.55 8.25 8.85 2iunE1 ILE 653 HA 0.54 0.20 0.79 -0.75 4.18 4.96 2iunE1 ILE 653 HB 0.21 0.08 0.14 -0.04 1.89 2.28 2iunE1 ILE 653 HG12 0.36 -0.01 -0.07 -0.04 1.49 1.72 2iunE1 ILE 653 HG13 0.40 -0.02 -0.38 -0.04 1.21 1.17 2iunE1 ILE 653 HG23 0.33 0.02 -0.24 -0.04 0.93 0.99 2iunE1 ILE 653 HD13 0.33 -0.01 -0.17 -0.04 0.88 1.00 2iunE1 VAL 654 H 0.12 0.20 0.13 -0.55 8.24 8.14 2iunE1 VAL 654 HA -0.00 0.35 1.06 -0.75 4.13 4.78 2iunE1 VAL 654 HB -0.36 -0.14 0.08 -0.04 2.12 1.66 2iunE1 VAL 654 HG13 -0.10 0.00 -0.26 -0.04 0.97 0.58 2iunE1 VAL 654 HG23 -0.51 0.00 -0.21 -0.04 0.95 0.19 2iunE1 VAL 655 H 0.09 0.60 0.27 -0.55 8.24 8.65 2iunE1 VAL 655 HA 0.21 0.06 0.82 -0.75 4.13 4.47 2iunE1 VAL 655 HB 0.02 0.04 0.12 -0.04 2.12 2.26 2iunE1 VAL 655 HG13 -0.15 -0.00 -0.17 -0.04 0.97 0.61 2iunE1 VAL 655 HG23 0.18 0.01 -0.13 -0.04 0.95 0.97 2iunE1 SER 656 H -0.04 0.12 -0.06 -0.55 8.46 7.94 2iunE1 SER 656 HA -0.02 0.30 1.05 -0.75 4.49 5.07 2iunE1 SER 656 HB2 0.03 -0.03 -0.11 -0.04 3.95 3.79 2iunE1 SER 656 HB3 0.03 0.10 -0.19 -0.04 3.93 3.83 2iunE1 PRO 657 HA -0.15 0.01 0.31 -0.51 4.44 4.10 2iunE1 PRO 657 HB2 -0.13 0.07 -0.14 -0.04 2.28 2.04 2iunE1 PRO 657 HB3 -0.27 0.02 -0.06 -0.04 2.02 1.67 2iunE1 PRO 657 HG2 -0.09 0.24 -0.38 -0.04 2.03 1.76 2iunE1 PRO 657 HG3 -0.43 -0.01 -0.16 -0.04 2.03 1.39 2iunE1 PRO 657 HD2 -0.07 0.27 0.13 -0.04 3.68 3.97 2iunE1 PRO 657 HD3 -0.13 0.05 -0.50 -0.04 3.65 3.02 2iunE1 PRO 658 HA -0.12 0.05 0.40 -0.51 4.44 4.26 2iunE1 PRO 658 HB2 0.04 -0.04 0.05 -0.04 2.28 2.29 2iunE1 PRO 658 HB3 -0.14 -0.01 -0.03 -0.04 2.02 1.81 2iunE1 PRO 658 HG2 0.03 0.03 -0.23 -0.04 2.03 1.82 2iunE1 PRO 658 HG3 0.09 0.17 -0.21 -0.04 2.03 2.03 2iunE1 PRO 658 HD2 -0.02 -0.02 -0.43 -0.04 3.68 3.17 2iunE1 PRO 658 HD3 -0.04 0.27 -0.05 -0.04 3.65 3.79 2iunE1 MET 659 H 0.01 0.48 -0.67 -0.55 8.47 7.74 2iunE1 MET 659 HA 0.03 0.22 0.16 -0.75 4.52 4.17 2iunE1 MET 659 HB2 0.06 -0.01 0.00 -0.04 2.15 2.16 2iunE1 MET 659 HB3 0.06 0.08 -0.04 -0.04 2.03 2.09 2iunE1 MET 659 HG2 0.04 0.08 -0.05 -0.04 2.63 2.66 2iunE1 MET 659 HG3 0.04 -0.02 -0.35 -0.04 2.56 2.20 2iunE1 MET 659 HE3 -0.01 -0.03 -0.23 -0.04 2.10 1.78 2iunE1 ASP 660 H -0.00 0.18 -0.33 -0.55 8.40 7.69 2iunE1 ASP 660 HA 0.00 0.12 0.51 -0.75 4.63 4.51 2iunE1 ASP 660 HB2 -0.01 0.02 0.04 -0.04 2.71 2.72 2iunE1 ASP 660 HB3 -0.01 0.02 0.09 -0.04 2.70 2.76 2iunE1 LYS 661 H -0.01 0.22 -0.24 -0.55 8.42 7.83 2iunE1 LYS 661 HA 0.01 0.24 0.89 -0.75 4.32 4.70 2iunE1 LYS 661 HB2 0.02 0.01 0.14 -0.04 1.87 2.00 2iunE1 LYS 661 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 2iunE1 LYS 661 HG2 -0.07 -0.09 0.02 -0.04 1.46 1.29 2iunE1 LYS 661 HG3 0.03 0.07 -0.06 -0.04 1.46 1.45 2iunE1 LYS 661 HD2 -0.07 -0.04 -0.01 -0.04 1.69 1.53 2iunE1 LYS 661 HD3 0.05 0.03 0.00 -0.04 1.68 1.73 2iunE1 LYS 661 HE2 -0.06 0.02 -0.01 -0.04 2.99 2.91 2iunE1 LYS 661 HE3 -0.06 0.03 -0.03 -0.04 2.99 2.89 2iunE1 ASP 662 H 0.02 0.21 -0.33 -0.55 8.40 7.75 2iunE1 ASP 662 HA 0.02 0.15 0.69 -0.75 4.63 4.74 2iunE1 ASP 662 HB2 0.05 0.05 -0.18 -0.04 2.71 2.59 2iunE1 ASP 662 HB3 0.04 0.09 0.06 -0.04 2.70 2.84 2iunE1 PRO 663 HA 0.03 0.20 0.34 -0.51 4.44 4.50 2iunE1 PRO 663 HB2 0.02 0.02 -0.04 -0.04 2.28 2.24 2iunE1 PRO 663 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 2iunE1 PRO 663 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 2iunE1 PRO 663 HG3 0.02 0.12 -0.00 -0.04 2.03 2.13 2iunE1 PRO 663 HD2 0.01 0.07 0.10 -0.04 3.68 3.82 2iunE1 PRO 663 HD3 0.02 0.20 -0.19 -0.04 3.65 3.64 2iunE1 ARG 664 H 0.01 0.10 -0.33 -0.55 8.46 7.68 2iunE1 ARG 664 HA 0.00 0.13 0.39 -0.75 4.34 4.12 2iunE1 ARG 664 HB2 0.01 -0.09 -0.01 -0.04 1.90 1.77 2iunE1 ARG 664 HB3 -0.00 0.07 -0.13 -0.04 1.80 1.70 2iunE1 ARG 664 HG2 0.01 -0.06 -0.03 -0.04 1.67 1.54 2iunE1 ARG 664 HG3 0.00 0.04 0.01 -0.04 1.67 1.68 2iunE1 ARG 664 HD2 0.00 0.04 0.00 -0.04 3.22 3.22 2iunE1 ARG 664 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2iunE1 SER 665 H 0.01 0.49 -0.36 -0.55 8.46 8.05 2iunE1 SER 665 HA -0.03 0.09 0.46 -0.75 4.49 4.25 2iunE1 SER 665 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.91 2iunE1 SER 665 HB3 0.01 -0.07 0.01 -0.04 3.93 3.83 2iunE1 ASN 666 H 0.02 0.45 -0.50 -0.55 8.53 7.95 2iunE1 ASN 666 HA 0.12 0.01 0.51 -0.75 4.76 4.65 2iunE1 ASN 666 HB2 0.10 0.00 0.10 -0.04 2.88 3.03 2iunE1 ASN 666 HB3 0.07 0.19 0.23 -0.04 2.79 3.24 2iunE1 ASN 666 HD21 0.21 0.39 0.05 -0.04 7.03 7.64 2iunE1 ASN 666 HD22 0.12 0.06 0.04 -0.04 7.74 7.92 2iunE1 LEU 667 H -0.09 0.50 0.02 -0.55 8.37 8.25 2iunE1 LEU 667 HA -0.07 0.13 0.27 -0.75 4.35 3.92 2iunE1 LEU 667 HB2 -0.73 -0.02 0.02 -0.04 1.64 0.87 2iunE1 LEU 667 HB3 -0.95 -0.05 -0.00 -0.04 1.64 0.60 2iunE1 LEU 667 HG -0.26 0.14 -0.07 -0.04 1.64 1.42 2iunE1 LEU 667 HD13 -0.69 -0.02 -0.08 -0.04 0.93 0.10 2iunE1 LEU 667 HD23 -0.13 -0.01 -0.08 -0.04 0.89 0.63 2iunE1 SER 668 H 0.01 0.06 -0.08 -0.55 8.46 7.91 2iunE1 SER 668 HA 0.25 0.26 0.78 -0.75 4.49 5.02 2iunE1 SER 668 HB2 -0.04 0.13 0.19 -0.04 3.95 4.19 2iunE1 SER 668 HB3 -0.55 -0.05 0.13 -0.04 3.93 3.42 2iunE1 GLN 669 H 0.03 0.05 -0.37 -0.55 8.47 7.64 2iunE1 GLN 669 HA 0.07 0.12 0.28 -0.75 4.36 4.09 2iunE1 GLN 669 HB2 0.31 0.02 -0.45 -0.04 2.15 1.99 2iunE1 GLN 669 HB3 0.18 0.02 0.19 -0.04 2.02 2.37 2iunE1 GLN 669 HG2 0.02 -0.01 0.01 -0.04 2.40 2.38 2iunE1 GLN 669 HG3 -0.04 0.13 -0.07 -0.04 2.39 2.37 2iunE1 GLN 669 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 2iunE1 GLN 669 HE22 0.12 -0.01 0.00 -0.04 7.69 7.76 2iunE1 TRP 670 H 0.15 -0.07 -0.04 -0.55 7.97 7.46 2iunE1 TRP 670 HA 0.07 0.07 0.49 -0.75 4.62 4.49 2iunE1 TRP 670 HB2 0.03 0.01 -0.01 -0.04 3.23 3.22 2iunE1 TRP 670 HB3 0.02 -0.06 0.10 -0.04 3.23 3.26 2iunE1 TRP 670 HD1 0.04 -0.05 0.02 -0.04 7.22 7.18 2iunE1 TRP 670 HE1 0.04 0.49 0.22 -0.04 10.20 10.91 2iunE1 TRP 670 HE3 0.04 -0.11 0.00 -0.04 7.59 7.49 2iunE1 TRP 670 HZ2 0.09 0.04 -0.21 -0.04 7.44 7.32 2iunE1 TRP 670 HZ3 0.05 0.04 -0.29 -0.04 7.13 6.89 2iunE1 TRP 670 HH2 0.09 0.01 -0.22 -0.04 7.19 7.03 2iunE1 LEU 671 H 0.24 0.06 0.21 -0.55 8.37 8.34 2iunE1 LEU 671 HA 0.11 0.20 0.58 -0.75 4.35 4.49 2iunE1 LEU 671 HB2 0.11 -0.06 0.10 -0.04 1.64 1.75 2iunE1 LEU 671 HB3 0.07 0.01 0.13 -0.04 1.64 1.81 2iunE1 LEU 671 HG 0.10 -0.02 0.12 -0.04 1.64 1.80 2iunE1 LEU 671 HD13 0.06 -0.02 0.03 -0.04 0.93 0.97 2iunE1 LEU 671 HD23 0.07 0.03 0.00 -0.04 0.89 0.96 2iunE1 GLY 672 H 0.17 0.06 -0.11 -0.55 8.43 8.01 2iunE1 GLY 672 HA2 0.02 0.07 0.29 -0.51 4.01 3.88 2iunE1 GLY 672 HA3 0.00 0.13 0.45 -0.51 4.01 4.09 2iunE1 ALA 673 H -0.12 0.25 0.17 -0.55 8.40 8.15 2iunE1 ALA 673 HA -0.44 0.25 1.03 -0.75 4.34 4.43 2iunE1 ALA 673 HB3 -0.64 -0.00 -0.04 -0.04 1.41 0.69 2iunE1 THR 674 H -0.72 0.46 0.31 -0.55 8.28 7.78 2iunE1 THR 674 HA -0.23 0.14 1.01 -0.75 4.39 4.55 2iunE1 THR 674 HB -1.01 -0.02 0.13 -0.04 4.32 3.38 2iunE1 THR 674 HG23 -0.02 -0.00 -0.17 -0.04 1.22 0.98 2iunE1 VAL 675 H -0.10 0.17 0.20 -0.55 8.24 7.95 2iunE1 VAL 675 HA -0.06 0.37 1.05 -0.75 4.13 4.74 2iunE1 VAL 675 HB 0.01 -0.11 0.09 -0.04 2.12 2.06 2iunE1 VAL 675 HG13 0.17 0.08 -0.20 -0.04 0.97 0.98 2iunE1 VAL 675 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.81 2iunE1 PHE 676 H 0.20 0.60 0.26 -0.55 8.34 8.85 2iunE1 PHE 676 HA 0.02 -0.02 0.57 -0.75 4.62 4.45 2iunE1 PHE 676 HB2 0.03 0.02 -0.11 -0.04 3.15 3.04 2iunE1 PHE 676 HB3 0.05 -0.02 0.05 -0.04 3.06 3.10 2iunE1 PHE 676 HD2 0.03 0.01 -0.09 -0.04 7.28 7.19 2iunE1 PHE 676 HE2 0.02 0.01 0.01 -0.04 7.38 7.37 2iunE1 PHE 676 HZ 0.02 0.00 0.02 -0.04 7.32 7.31 2iunE1 PRO 677 HA -1.42 -0.00 0.42 -0.51 4.44 2.92 2iunE1 PRO 677 HB2 -0.33 0.14 -0.04 -0.04 2.28 2.01 2iunE1 PRO 677 HB3 -0.68 0.00 0.13 -0.04 2.02 1.43 2iunE1 PRO 677 HG2 -0.15 0.02 0.06 -0.04 2.03 1.92 2iunE1 PRO 677 HG3 -0.18 0.00 0.11 -0.04 2.03 1.92 2iunE1 PRO 677 HD2 -0.04 0.16 0.67 -0.04 3.68 4.44 2iunE1 PRO 677 HD3 -0.17 0.13 0.18 -0.04 3.65 3.75 2iunE1 ALA 678 H -0.23 0.07 0.16 -0.55 8.40 7.85 2iunE1 ALA 678 HA -0.04 0.14 0.38 -0.75 4.34 4.07 2iunE1 ALA 678 HB3 -0.03 0.01 0.14 -0.04 1.41 1.49 2iunE1 GLY 679 H -0.03 0.11 0.17 -0.55 8.43 8.14 2iunE1 GLY 679 HA2 -0.02 -0.01 0.28 -0.51 4.01 3.75 2iunE1 GLY 679 HA3 -0.03 0.04 0.43 -0.51 4.01 3.94 2iunE1 ALA 680 H -0.03 0.41 -0.27 -0.55 8.40 7.96 2iunE1 ALA 680 HA -0.03 0.06 0.68 -0.75 4.34 4.30 2iunE1 ALA 680 HB3 0.01 0.00 -0.05 -0.04 1.41 1.34 2iunE1 THR 681 H -0.03 0.13 0.03 -0.55 8.28 7.86 2iunE1 THR 681 HA -0.04 0.08 0.37 -0.75 4.39 4.04 2iunE1 THR 681 HB -0.06 0.11 0.06 -0.04 4.32 4.39 2iunE1 THR 681 HG23 -0.08 -0.01 0.03 -0.04 1.22 1.12 2iunE1 THR 682 H -0.05 0.17 0.13 -0.55 8.28 7.98 2iunE1 THR 682 HA 0.23 0.17 0.47 -0.75 4.39 4.50 2iunE1 THR 682 HB -0.01 0.03 -0.03 -0.04 4.32 4.27 2iunE1 THR 682 HG23 0.08 0.01 0.05 -0.04 1.22 1.32 2iunE1 ALA 683 H -0.27 0.02 -0.33 -0.55 8.40 7.28 2iunE1 ALA 683 HA -0.65 0.07 0.27 -0.75 4.34 3.27 2iunE1 ALA 683 HB3 -0.56 0.02 -0.01 -0.04 1.41 0.81 2iunE1 LEU 684 H -0.22 0.22 -0.47 -0.55 8.37 7.35 2iunE1 LEU 684 HA -0.15 0.04 0.29 -0.75 4.35 3.78 2iunE1 LEU 684 HB2 -0.73 0.08 -0.09 -0.04 1.64 0.86 2iunE1 LEU 684 HB3 -0.56 -0.00 -0.06 -0.04 1.64 0.98 2iunE1 LEU 684 HG -0.16 -0.11 -0.02 -0.04 1.64 1.31 2iunE1 LEU 684 HD13 -0.15 0.03 -0.06 -0.04 0.93 0.70 2iunE1 LEU 684 HD23 -0.09 0.00 -0.05 -0.04 0.89 0.70 2iunE1 PHE 685 H -0.07 0.48 -0.53 -0.55 8.34 7.67 2iunE1 PHE 685 HA 0.02 0.15 0.53 -0.75 4.62 4.57 2iunE1 PHE 685 HB2 -0.38 0.02 -0.06 -0.04 3.15 2.69 2iunE1 PHE 685 HB3 -0.22 -0.04 -0.03 -0.04 3.06 2.73 2iunE1 PHE 685 HD2 -0.09 0.03 -0.16 -0.04 7.28 7.02 2iunE1 PHE 685 HE2 0.03 0.04 -0.29 -0.04 7.38 7.11 2iunE1 PHE 685 HZ 0.07 -0.05 -0.67 -0.04 7.32 6.63 2iunE1 SER 686 H -0.00 0.37 -0.18 -0.55 8.46 8.10 2iunE1 SER 686 HA 0.09 0.16 0.62 -0.75 4.49 4.60 2iunE1 SER 686 HB2 -0.04 0.05 0.13 -0.04 3.95 4.06 2iunE1 SER 686 HB3 0.30 -0.01 -0.00 -0.04 3.93 4.18 2iunE1 PRO 687 HA 0.29 0.22 0.46 -0.51 4.44 4.90 2iunE1 PRO 687 HB2 0.03 -0.03 -0.01 -0.04 2.28 2.23 2iunE1 PRO 687 HB3 0.03 0.00 0.06 -0.04 2.02 2.07 2iunE1 PRO 687 HG2 -0.05 0.16 0.06 -0.04 2.03 2.15 2iunE1 PRO 687 HG3 -0.23 0.01 -0.04 -0.04 2.03 1.73 2iunE1 PRO 687 HD2 0.05 0.03 -0.12 -0.04 3.68 3.59 2iunE1 PRO 687 HD3 -0.03 0.17 -0.01 -0.04 3.65 3.74 2iunE1 ASN 688 H 0.10 0.69 0.22 -0.55 8.53 9.00 2iunE1 ASN 688 HA -0.37 0.07 0.11 -0.75 4.76 3.81 2iunE1 ASN 688 HB2 -0.03 0.26 -0.12 -0.04 2.88 2.95 2iunE1 ASN 688 HB3 -0.02 -0.13 0.05 -0.04 2.79 2.65 2iunE1 ASN 688 HD21 -1.00 -0.10 0.08 -0.04 7.03 5.96 2iunE1 ASN 688 HD22 -0.54 0.55 0.18 -0.04 7.74 7.88 2iunE1 PRO 689 HA -0.21 0.16 0.44 -0.51 4.44 4.32 2iunE1 PRO 689 HB2 -0.54 0.02 -0.03 -0.04 2.28 1.68 2iunE1 PRO 689 HB3 -0.32 0.06 0.07 -0.04 2.02 1.80 2iunE1 PRO 689 HG2 -0.99 -0.01 0.10 -0.04 2.03 1.09 2iunE1 PRO 689 HG3 -0.99 0.04 0.07 -0.04 2.03 1.11 2iunE1 PRO 689 HD2 -0.92 0.06 0.19 -0.04 3.68 2.96 2iunE1 PRO 689 HD3 -2.04 0.21 0.12 -0.04 3.65 1.90 2iunE1 TYR 690 H -0.37 0.12 -0.07 -0.55 8.29 7.42 2iunE1 TYR 690 HA -0.08 0.12 0.52 -0.75 4.56 4.37 2iunE1 TYR 690 HB2 -0.08 -0.03 0.06 -0.04 3.06 2.97 2iunE1 TYR 690 HB3 -0.03 0.05 -0.01 -0.04 2.98 2.95 2iunE1 TYR 690 HD2 -0.14 0.02 0.02 -0.04 7.15 7.02 2iunE1 TYR 690 HE2 -0.08 0.03 0.00 -0.04 6.85 6.76 2iunE1 GLY 691 H 0.04 0.03 -0.17 -0.55 8.43 7.78 2iunE1 GLY 691 HA2 0.05 0.09 0.49 -0.51 4.01 4.13 2iunE1 GLY 691 HA3 0.04 0.01 0.22 -0.51 4.01 3.78 2iunE1 SER 692 H -0.04 0.17 -0.57 -0.55 8.46 7.47 2iunE1 SER 692 HA -0.01 0.05 0.32 -0.75 4.49 4.09 2iunE1 SER 692 HB2 -0.06 0.07 0.04 -0.04 3.95 3.96 2iunE1 SER 692 HB3 -0.03 -0.12 -0.06 -0.04 3.93 3.68 2iunE1 LEU 693 H -0.02 0.26 -0.27 -0.55 8.37 7.80 2iunE1 LEU 693 HA -0.02 -0.05 0.41 -0.75 4.35 3.93 2iunE1 LEU 693 HB2 0.02 0.19 0.17 -0.04 1.64 1.98 2iunE1 LEU 693 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.58 2iunE1 LEU 693 HG -0.01 -0.04 0.04 -0.04 1.64 1.59 2iunE1 LEU 693 HD13 -0.05 0.02 0.02 -0.04 0.93 0.88 2iunE1 LEU 693 HD23 0.05 -0.01 0.02 -0.04 0.89 0.90 2iunE1 ASN 694 H -0.02 0.09 0.21 -0.55 8.53 8.27 2iunE1 ASN 694 HA -0.01 -0.00 0.38 -0.75 4.76 4.36 2iunE1 ASN 694 HB2 -0.01 0.16 -0.02 -0.04 2.88 2.97 2iunE1 ASN 694 HB3 -0.01 -0.02 0.14 -0.04 2.79 2.86 2iunE1 ASN 694 HD21 0.00 -0.05 -0.12 -0.04 7.03 6.82 2iunE1 ASN 694 HD22 0.00 0.16 -0.24 -0.04 7.74 7.61 2iunE1 THR 695 H -0.01 0.40 -0.71 -0.55 8.28 7.41 2iunE1 THR 695 HA -0.02 0.18 0.86 -0.75 4.39 4.65 2iunE1 THR 695 HB -0.01 -0.11 0.09 -0.04 4.32 4.24 2iunE1 THR 695 HG23 -0.01 0.04 -0.07 -0.04 1.22 1.14 2iunE1 ILE 696 H -0.02 0.09 0.01 -0.55 8.25 7.78 2iunE1 ILE 696 HA -0.02 0.16 0.42 -0.75 4.18 3.98 2iunE1 ILE 696 HB -0.02 0.14 0.04 -0.04 1.89 2.01 2iunE1 ILE 696 HG12 -0.02 0.02 -0.27 -0.04 1.49 1.17 2iunE1 ILE 696 HG13 -0.02 -0.01 -0.50 -0.04 1.21 0.64 2iunE1 ILE 696 HG23 -0.02 -0.04 -0.15 -0.04 0.93 0.68 2iunE1 ILE 696 HD13 -0.02 0.01 -0.23 -0.04 0.88 0.61 2iunE1 THR 697 H -0.04 0.56 0.37 -0.55 8.28 8.62 2iunE1 THR 697 HA -0.05 0.18 1.00 -0.75 4.39 4.76 2iunE1 THR 697 HB -0.13 -0.00 0.16 -0.04 4.32 4.31 2iunE1 THR 697 HG23 -0.14 0.02 -0.15 -0.04 1.22 0.91 2iunE1 THR 698 H -0.04 0.20 0.12 -0.55 8.28 8.02 2iunE1 THR 698 HA -0.02 0.17 0.83 -0.75 4.39 4.61 2iunE1 THR 698 HB -0.01 -0.02 0.09 -0.04 4.32 4.34 2iunE1 THR 698 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.06 2iunE1 LEU 699 H 0.00 0.56 0.36 -0.55 8.37 8.75 2iunE1 LEU 699 HA 0.04 0.13 0.38 -0.75 4.35 4.15 2iunE1 LEU 699 HB2 0.04 -0.10 0.09 -0.04 1.64 1.63 2iunE1 LEU 699 HB3 0.20 0.06 0.06 -0.04 1.64 1.91 2iunE1 LEU 699 HG -0.00 0.06 -0.06 -0.04 1.64 1.59 2iunE1 LEU 699 HD13 -0.02 -0.05 -0.16 -0.04 0.93 0.66 2iunE1 LEU 699 HD23 0.06 0.05 -0.12 -0.04 0.89 0.83 2iunE1 PRO 700 HA 0.06 0.04 0.58 -0.51 4.44 4.61 2iunE1 PRO 700 HB2 0.14 0.00 -0.23 -0.04 2.28 2.16 2iunE1 PRO 700 HB3 0.07 -0.03 0.04 -0.04 2.02 2.06 2iunE1 PRO 700 HG2 0.11 0.20 0.01 -0.04 2.03 2.31 2iunE1 PRO 700 HG3 0.06 0.02 0.05 -0.04 2.03 2.12 2iunE1 PRO 700 HD2 0.18 0.15 0.10 -0.04 3.68 4.07 2iunE1 PRO 700 HD3 0.06 0.19 0.09 -0.04 3.65 3.95 2iunE1 SER 701 H 0.06 0.11 0.11 -0.55 8.46 8.19 2iunE1 SER 701 HA 0.06 0.12 0.19 -0.75 4.49 4.11 2iunE1 SER 701 HB2 0.03 -0.01 0.04 -0.04 3.95 3.97 2iunE1 SER 701 HB3 0.03 0.03 0.09 -0.04 3.93 4.04 2iunE1 ILE 702 H 0.07 0.08 -0.22 -0.55 8.25 7.63 2iunE1 ILE 702 HA 0.05 0.11 0.43 -0.75 4.18 4.01 2iunE1 ILE 702 HB 0.03 -0.01 0.13 -0.04 1.89 2.00 2iunE1 ILE 702 HG12 0.02 0.05 -0.04 -0.04 1.49 1.48 2iunE1 ILE 702 HG13 0.03 -0.14 -0.03 -0.04 1.21 1.03 2iunE1 ILE 702 HG23 0.01 0.03 -0.02 -0.04 0.93 0.91 2iunE1 ILE 702 HD13 0.01 0.01 0.01 -0.04 0.88 0.87 2iunE1 ALA 703 H 0.09 0.42 0.24 -0.55 8.40 8.60 2iunE1 ALA 703 HA 0.47 -0.04 0.14 -0.75 4.34 4.15 2iunE1 ALA 703 HB3 0.10 0.02 0.06 -0.04 1.41 1.55 2iunE1 SER 704 H 0.51 0.10 0.06 -0.55 8.46 8.58 2iunE1 SER 704 HA -0.10 0.04 0.37 -0.75 4.49 4.05 2iunE1 SER 704 HB2 -0.11 -0.03 0.07 -0.04 3.95 3.85 2iunE1 SER 704 HB3 -0.11 -0.02 0.22 -0.04 3.93 3.99 2iunE1 ASP 705 H -0.02 0.59 -0.24 -0.55 8.40 8.18 2iunE1 ASP 705 HA -0.25 0.24 0.82 -0.75 4.63 4.69 2iunE1 ASP 705 HB2 -0.01 0.04 0.06 -0.04 2.71 2.76 2iunE1 ASP 705 HB3 -0.04 -0.07 0.17 -0.04 2.70 2.72 2iunE1 TRP 706 H -1.10 0.12 -0.38 -0.55 7.97 6.07 2iunE1 TRP 706 HA 0.07 0.20 0.35 -0.75 4.62 4.49 2iunE1 TRP 706 HB2 0.11 -0.01 0.04 -0.04 3.23 3.33 2iunE1 TRP 706 HB3 0.06 0.14 -0.12 -0.04 3.23 3.28 2iunE1 TRP 706 HD1 0.02 -0.07 -0.08 -0.04 7.22 7.04 2iunE1 TRP 706 HE1 -0.02 0.07 0.00 -0.04 10.20 10.21 2iunE1 TRP 706 HE3 0.26 0.02 -0.44 -0.04 7.59 7.39 2iunE1 TRP 706 HZ2 0.05 0.17 -0.23 -0.04 7.44 7.40 2iunE1 TRP 706 HZ3 0.00 -0.04 -0.43 -0.04 7.13 6.62 2iunE1 TRP 706 HH2 0.07 0.11 0.00 -0.04 7.19 7.33 2iunE1 TYR 707 H -0.06 0.09 -0.48 -0.55 8.29 7.29 2iunE1 TYR 707 HA 0.31 -0.00 0.34 -0.75 4.56 4.46 2iunE1 TYR 707 HB2 -0.15 -0.03 -0.39 -0.04 3.06 2.45 2iunE1 TYR 707 HB3 -0.06 0.05 -0.16 -0.04 2.98 2.77 2iunE1 TYR 707 HD2 0.06 0.01 -0.33 -0.04 7.15 6.84 2iunE1 TYR 707 HE2 0.08 -0.03 -0.24 -0.04 6.85 6.61 2iunE1 VAL 708 H -0.14 0.15 0.05 -0.55 8.24 7.74 2iunE1 VAL 708 HA -0.14 0.20 0.78 -0.75 4.13 4.22 2iunE1 VAL 708 HB -0.47 -0.07 -0.03 -0.04 2.12 1.51 2iunE1 VAL 708 HG13 -0.15 0.06 -0.29 -0.04 0.97 0.54 2iunE1 VAL 708 HG23 -0.08 0.05 -0.18 -0.04 0.95 0.70 2iunE1 PRO 709 HA -0.10 0.09 0.39 -0.51 4.44 4.31 2iunE1 PRO 709 HB2 0.03 -0.09 -0.05 -0.04 2.28 2.13 2iunE1 PRO 709 HB3 0.12 0.06 0.06 -0.04 2.02 2.22 2iunE1 PRO 709 HG2 0.06 0.05 0.02 -0.04 2.03 2.12 2iunE1 PRO 709 HG3 0.17 0.05 0.01 -0.04 2.03 2.21 2iunE1 PRO 709 HD2 -0.03 0.11 0.11 -0.04 3.68 3.82 2iunE1 PRO 709 HD3 0.02 0.23 0.09 -0.04 3.65 3.95 2iunE1 GLU 710 H -0.00 0.15 0.10 -0.55 8.60 8.31 2iunE1 GLU 710 HA -0.07 0.11 0.30 -0.75 4.29 3.88 2iunE1 GLU 710 HB2 0.01 -0.08 0.08 -0.04 2.09 2.07 2iunE1 GLU 710 HB3 -0.00 0.06 -0.14 -0.04 1.99 1.87 2iunE1 GLU 710 HG2 -0.24 0.03 -0.03 -0.04 2.34 2.06 2iunE1 GLU 710 HG3 -0.06 0.00 -0.01 -0.04 2.34 2.24 2iunE1 SER 711 H 0.04 0.03 -0.24 -0.55 8.46 7.74 2iunE1 SER 711 HA 0.09 0.15 0.38 -0.75 4.49 4.35 2iunE1 SER 711 HB2 0.04 0.04 0.06 -0.04 3.95 4.04 2iunE1 SER 711 HB3 0.05 -0.04 0.03 -0.04 3.93 3.93 2iunE1 ASN 712 H -0.00 0.27 -0.55 -0.55 8.53 7.70 2iunE1 ASN 712 HA -0.00 0.21 0.90 -0.75 4.76 5.11 2iunE1 ASN 712 HB2 -0.04 0.04 -0.01 -0.04 2.88 2.84 2iunE1 ASN 712 HB3 -0.03 -0.02 0.07 -0.04 2.79 2.78 2iunE1 ASN 712 HD21 0.01 -0.06 -0.13 -0.04 7.03 6.81 2iunE1 ASN 712 HD22 0.00 0.17 -0.08 -0.04 7.74 7.80 2iunE1 LEU 713 H 0.01 0.31 -0.26 -0.55 8.37 7.88 2iunE1 LEU 713 HA -0.09 -0.03 0.47 -0.75 4.35 3.95 2iunE1 LEU 713 HB2 0.20 0.11 -0.03 -0.04 1.64 1.89 2iunE1 LEU 713 HB3 0.04 0.05 -0.09 -0.04 1.64 1.60 2iunE1 LEU 713 HG -0.17 0.07 -0.20 -0.04 1.64 1.30 2iunE1 LEU 713 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 2iunE1 LEU 713 HD23 -0.57 -0.01 -0.08 -0.04 0.89 0.18 2iunE1 VAL 714 H -0.05 0.03 0.11 -0.55 8.24 7.78 2iunE1 VAL 714 HA -0.04 0.05 0.39 -0.75 4.13 3.78 2iunE1 VAL 714 HB -0.04 0.04 -0.17 -0.04 2.12 1.91 2iunE1 VAL 714 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.68 2iunE1 VAL 714 HG23 -0.04 -0.00 0.05 -0.04 0.95 0.92 2iunE1 THR 715 H -0.03 0.21 0.09 -0.55 8.28 8.01 2iunE1 THR 715 HA -0.17 0.18 0.68 -0.75 4.39 4.32 2iunE1 THR 715 HB -0.07 -0.07 0.16 -0.04 4.32 4.30 2iunE1 THR 715 HG23 -0.05 -0.00 -0.08 -0.04 1.22 1.04 2iunE1 TYR 716 H -0.28 0.30 0.22 -0.55 8.29 7.99 2iunE1 TYR 716 HA -0.02 0.18 0.44 -0.75 4.56 4.41 2iunE1 TYR 716 HB2 -0.03 -0.07 0.01 -0.04 3.06 2.93 2iunE1 TYR 716 HB3 -0.04 0.14 -0.04 -0.04 2.98 3.00 2iunE1 TYR 716 HD2 -0.03 0.01 -0.53 -0.04 7.15 6.56 2iunE1 TYR 716 HE2 -0.02 0.08 -0.15 -0.04 6.85 6.72 2iunE1 THR 717 H 0.17 0.45 0.38 -0.55 8.28 8.73 2iunE1 THR 717 HA 0.15 0.14 0.86 -0.75 4.39 4.78 2iunE1 THR 717 HB 0.10 -0.02 0.20 -0.04 4.32 4.56 2iunE1 THR 717 HG23 0.09 0.01 0.04 -0.04 1.22 1.32 2iunE1 LYS 718 H 0.12 0.17 0.20 -0.55 8.42 8.35 2iunE1 LYS 718 HA -0.08 0.37 1.21 -0.75 4.32 5.07 2iunE1 LYS 718 HB2 0.18 -0.03 -0.04 -0.04 1.87 1.94 2iunE1 LYS 718 HB3 0.02 -0.04 0.10 -0.04 1.79 1.83 2iunE1 LYS 718 HG2 -0.34 0.08 -0.06 -0.04 1.46 1.10 2iunE1 LYS 718 HG3 -0.19 0.00 -0.04 -0.04 1.46 1.19 2iunE1 LYS 718 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 2iunE1 LYS 718 HD3 -0.15 -0.01 -0.08 -0.04 1.68 1.40 2iunE1 LYS 718 HE2 0.16 0.01 -0.08 -0.04 2.99 3.05 2iunE1 LYS 718 HE3 0.13 -0.02 -0.06 -0.04 2.99 3.00 2iunE1 ILE 719 H -0.12 0.69 0.43 -0.55 8.25 8.70 2iunE1 ILE 719 HA 0.01 0.13 1.00 -0.75 4.18 4.57 2iunE1 ILE 719 HB 0.03 -0.05 0.13 -0.04 1.89 1.96 2iunE1 ILE 719 HG12 0.11 0.18 0.08 -0.04 1.49 1.81 2iunE1 ILE 719 HG13 0.07 0.05 -0.16 -0.04 1.21 1.13 2iunE1 ILE 719 HG23 0.13 0.02 -0.04 -0.04 0.93 1.01 2iunE1 ILE 719 HD13 0.06 -0.02 -0.14 -0.04 0.88 0.73 2iunE1 HIS 720 H 0.15 0.15 0.22 -0.55 8.41 8.38 2iunE1 HIS 720 HA 0.04 0.30 1.20 -0.75 4.63 5.41 2iunE1 HIS 720 HB2 0.04 -0.04 0.15 -0.04 3.26 3.37 2iunE1 HIS 720 HB3 -0.01 0.04 0.16 -0.04 3.20 3.34 2iunE1 HIS 720 HD2 0.04 0.01 0.02 -0.04 6.97 7.00 2iunE1 HIS 720 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.64 2iunE1 PHE 721 H -0.15 0.68 0.44 -0.55 8.34 8.76 2iunE1 PHE 721 HA 0.08 0.10 0.63 -0.75 4.62 4.67 2iunE1 PHE 721 HB2 0.08 -0.01 0.08 -0.04 3.15 3.26 2iunE1 PHE 721 HB3 0.07 0.07 -0.21 -0.04 3.06 2.95 2iunE1 PHE 721 HD2 0.05 0.03 -0.46 -0.04 7.28 6.87 2iunE1 PHE 721 HE2 0.05 -0.02 -0.42 -0.04 7.38 6.95 2iunE1 PHE 721 HZ 0.23 -0.01 -0.18 -0.04 7.32 7.33 2iunE1 LYS 722 H 0.27 0.21 0.16 -0.55 8.42 8.50 2iunE1 LYS 722 HA -0.07 0.13 0.92 -0.75 4.32 4.55 2iunE1 LYS 722 HB2 0.03 -0.02 0.05 -0.04 1.87 1.90 2iunE1 LYS 722 HB3 0.09 -0.07 0.14 -0.04 1.79 1.91 2iunE1 LYS 722 HG2 0.04 0.29 -0.20 -0.04 1.46 1.56 2iunE1 LYS 722 HG3 -0.00 0.21 -0.06 -0.04 1.46 1.57 2iunE1 LYS 722 HD2 0.02 -0.05 0.04 -0.04 1.69 1.66 2iunE1 LYS 722 HD3 0.05 -0.11 -0.02 -0.04 1.68 1.56 2iunE1 LYS 722 HE2 0.03 -0.08 -0.03 -0.04 2.99 2.88 2iunE1 LYS 722 HE3 0.02 0.19 -0.01 -0.04 2.99 3.14 2iunE1 PRO 723 HA 0.27 0.15 0.82 -0.51 4.44 5.17 2iunE1 PRO 723 HB2 0.18 0.09 -0.01 -0.04 2.28 2.50 2iunE1 PRO 723 HB3 0.44 -0.02 -0.02 -0.04 2.02 2.38 2iunE1 PRO 723 HG2 -0.00 -0.01 -0.14 -0.04 2.03 1.83 2iunE1 PRO 723 HG3 -0.03 0.02 -0.09 -0.04 2.03 1.90 2iunE1 PRO 723 HD2 -0.04 0.10 -0.10 -0.04 3.68 3.60 2iunE1 PRO 723 HD3 -0.24 0.09 -0.23 -0.04 3.65 3.23 2iunE1 THR 724 H 0.14 0.73 0.36 -0.55 8.28 8.97 2iunE1 THR 724 HA 0.06 0.19 0.79 -0.75 4.39 4.68 2iunE1 THR 724 HB 0.07 0.04 -0.04 -0.04 4.32 4.35 2iunE1 THR 724 HG23 0.07 0.03 -0.08 -0.04 1.22 1.20 2iunE1 GLY 725 H 0.04 0.29 0.19 -0.55 8.43 8.40 2iunE1 GLY 725 HA2 0.05 0.02 0.26 -0.51 4.01 3.83 2iunE1 GLY 725 HA3 0.06 0.20 0.69 -0.51 4.01 4.45 2iunE1 SER 726 H 0.05 0.41 0.33 -0.55 8.46 8.70 2iunE1 SER 726 HA 0.02 0.06 0.58 -0.75 4.49 4.40 2iunE1 SER 726 HB2 0.05 -0.02 0.20 -0.04 3.95 4.14 2iunE1 SER 726 HB3 0.03 -0.02 0.13 -0.04 3.93 4.03 2iunE1 GLN 727 H 0.01 0.16 0.25 -0.55 8.47 8.35 2iunE1 GLN 727 HA 0.01 0.13 0.40 -0.75 4.36 4.14 2iunE1 GLN 727 HB2 0.01 0.05 0.20 -0.04 2.15 2.37 2iunE1 GLN 727 HB3 0.01 -0.07 0.17 -0.04 2.02 2.09 2iunE1 GLN 727 HG2 0.00 -0.00 -0.05 -0.04 2.40 2.31 2iunE1 GLN 727 HG3 0.00 0.01 -0.09 -0.04 2.39 2.28 2iunE1 GLN 727 HE21 0.00 0.01 0.02 -0.04 6.97 6.97 2iunE1 GLN 727 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 2iunE1 GLN 728 H 0.01 0.03 -0.31 -0.55 8.47 7.65 2iunE1 GLN 728 HA 0.00 0.19 0.29 -0.75 4.36 4.09 2iunE1 GLN 728 HB2 0.00 0.06 0.12 -0.04 2.15 2.29 2iunE1 GLN 728 HB3 0.00 -0.00 0.04 -0.04 2.02 2.02 2iunE1 GLN 728 HG2 0.01 -0.11 -0.05 -0.04 2.40 2.21 2iunE1 GLN 728 HG3 0.01 0.02 -0.18 -0.04 2.39 2.20 2iunE1 GLN 728 HE21 0.00 0.03 0.01 -0.04 6.97 6.97 2iunE1 GLN 728 HE22 0.00 -0.06 0.02 -0.04 7.69 7.61 2iunE1 LEU 729 H 0.01 0.40 -0.27 -0.55 8.37 7.97 2iunE1 LEU 729 HA -0.01 0.06 0.76 -0.75 4.35 4.41 2iunE1 LEU 729 HB2 -0.01 0.13 0.01 -0.04 1.64 1.73 2iunE1 LEU 729 HB3 -0.06 0.01 -0.06 -0.04 1.64 1.49 2iunE1 LEU 729 HG 0.06 -0.14 0.01 -0.04 1.64 1.54 2iunE1 LEU 729 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 2iunE1 LEU 729 HD23 0.13 0.00 -0.07 -0.04 0.89 0.91 2iunE1 GLN 730 H -0.01 0.34 -0.13 -0.55 8.47 8.12 2iunE1 GLN 730 HA -0.01 0.10 0.31 -0.75 4.36 4.01 2iunE1 GLN 730 HB2 -0.02 0.13 0.02 -0.04 2.15 2.23 2iunE1 GLN 730 HB3 -0.02 -0.09 0.15 -0.04 2.02 2.02 2iunE1 GLN 730 HG2 -0.01 0.01 -0.24 -0.04 2.40 2.12 2iunE1 GLN 730 HG3 -0.01 0.02 -0.37 -0.04 2.39 1.99 2iunE1 GLN 730 HE21 -0.00 -0.06 0.01 -0.04 6.97 6.87 2iunE1 GLN 730 HE22 -0.00 0.34 0.10 -0.04 7.69 8.08 2iunE1 LEU 731 H -0.02 0.02 -0.17 -0.55 8.37 7.65 2iunE1 LEU 731 HA -0.06 0.12 0.49 -0.75 4.35 4.15 2iunE1 LEU 731 HB2 -0.01 -0.04 -0.07 -0.04 1.64 1.49 2iunE1 LEU 731 HB3 -0.03 0.09 -0.13 -0.04 1.64 1.52 2iunE1 LEU 731 HG -0.06 -0.11 -0.23 -0.04 1.64 1.20 2iunE1 LEU 731 HD13 0.01 -0.02 -0.29 -0.04 0.93 0.58 2iunE1 LEU 731 HD23 -0.15 0.01 -0.18 -0.04 0.89 0.53 2iunE1 ALA 732 H -0.06 0.66 0.50 -0.55 8.40 8.96 2iunE1 ALA 732 HA -0.02 0.12 0.79 -0.75 4.34 4.48 2iunE1 ALA 732 HB3 -0.04 -0.03 -0.04 -0.04 1.41 1.27 2iunE1 SER 733 H -0.09 0.33 0.40 -0.55 8.46 8.55 2iunE1 SER 733 HA -0.13 0.16 0.75 -0.75 4.49 4.52 2iunE1 SER 733 HB2 -0.11 0.03 0.26 -0.04 3.95 4.09 2iunE1 SER 733 HB3 -0.06 0.11 -0.13 -0.04 3.93 3.81 2iunE1 GLY 734 H -0.43 0.58 0.48 -0.55 8.43 8.51 2iunE1 GLY 734 HA2 -0.31 0.19 0.84 -0.51 4.01 4.21 2iunE1 GLY 734 HA3 -0.91 -0.02 0.43 -0.51 4.01 3.00 2iunE1 GLU 735 H -0.17 0.61 0.47 -0.55 8.60 8.96 2iunE1 GLU 735 HA -0.11 0.35 1.20 -0.75 4.29 4.98 2iunE1 GLU 735 HB2 -0.11 -0.07 0.06 -0.04 2.09 1.94 2iunE1 GLU 735 HB3 -0.18 0.04 0.02 -0.04 1.99 1.84 2iunE1 GLU 735 HG2 -0.05 0.04 -0.06 -0.04 2.34 2.23 2iunE1 GLU 735 HG3 -0.06 -0.08 -0.21 -0.04 2.34 1.95 2iunE1 LEU 736 H -0.01 0.59 0.40 -0.55 8.37 8.81 2iunE1 LEU 736 HA -0.38 0.32 1.01 -0.75 4.35 4.55 2iunE1 LEU 736 HB2 -0.20 -0.02 -0.04 -0.04 1.64 1.34 2iunE1 LEU 736 HB3 -0.09 -0.04 0.13 -0.04 1.64 1.60 2iunE1 LEU 736 HG -0.36 0.00 -0.35 -0.04 1.64 0.89 2iunE1 LEU 736 HD13 -1.08 0.03 -0.10 -0.04 0.93 -0.26 2iunE1 LEU 736 HD23 -0.24 -0.01 -0.16 -0.04 0.89 0.44 2iunE1 VAL 737 H -0.33 0.63 0.35 -0.55 8.24 8.34 2iunE1 VAL 737 HA -0.22 0.41 1.15 -0.75 4.13 4.71 2iunE1 VAL 737 HB -0.58 0.03 -0.01 -0.04 2.12 1.52 2iunE1 VAL 737 HG13 -0.68 -0.01 -0.15 -0.04 0.97 0.08 2iunE1 VAL 737 HG23 -0.23 0.00 0.05 -0.04 0.95 0.74 2iunE1 VAL 738 H -0.05 0.50 0.34 -0.55 8.24 8.48 2iunE1 VAL 738 HA -0.18 0.28 0.97 -0.75 4.13 4.45 2iunE1 VAL 738 HB -0.02 -0.06 0.21 -0.04 2.12 2.21 2iunE1 VAL 738 HG13 -0.13 -0.00 -0.16 -0.04 0.97 0.63 2iunE1 VAL 738 HG23 -0.35 -0.00 -0.17 -0.04 0.95 0.39 2iunE1 ALA 739 H 0.02 0.65 0.37 -0.55 8.40 8.90 2iunE1 ALA 739 HA 0.04 0.13 0.99 -0.75 4.34 4.75 2iunE1 ALA 739 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 2iunE1 ALA 740 H -0.00 0.17 0.17 -0.55 8.40 8.19 2iunE1 ALA 740 HA -0.04 0.23 0.87 -0.75 4.34 4.64 2iunE1 ALA 740 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 2iunE1 ALA 741 H -0.01 0.58 0.37 -0.55 8.40 8.78 2iunE1 ALA 741 HA -0.03 0.16 0.95 -0.75 4.34 4.66 2iunE1 ALA 741 HB3 0.00 -0.00 -0.10 -0.04 1.41 1.27 2iunE1 LYS 742 H -0.02 0.75 0.39 -0.55 8.42 8.98 2iunE1 LYS 742 HA -0.02 0.07 0.50 -0.75 4.32 4.12 2iunE1 LYS 742 HB2 -0.01 0.06 0.09 -0.04 1.87 1.96 2iunE1 LYS 742 HB3 -0.01 0.04 -0.07 -0.04 1.79 1.71 2iunE1 LYS 742 HG2 -0.02 -0.01 -0.17 -0.04 1.46 1.21 2iunE1 LYS 742 HG3 -0.02 -0.05 -0.26 -0.04 1.46 1.09 2iunE1 LYS 742 HD2 -0.02 0.06 -0.16 -0.04 1.69 1.53 2iunE1 LYS 742 HD3 -0.02 0.03 -0.12 -0.04 1.68 1.53 2iunE1 LYS 742 HE2 -0.02 0.00 -0.11 -0.04 2.99 2.82 2iunE1 LYS 742 HE3 -0.02 -0.02 -0.12 -0.04 2.99 2.78 2iunE1 SER 743 H -0.02 0.20 0.14 -0.55 8.46 8.23 2iunE1 SER 743 HA -0.01 0.26 0.93 -0.75 4.49 4.92 2iunE1 SER 743 HB2 -0.07 0.04 -0.02 -0.04 3.95 3.86 2iunE1 SER 743 HB3 -0.04 -0.07 0.04 -0.04 3.93 3.82 2iunE1 PRO 744 HA -0.00 0.13 0.43 -0.51 4.44 4.50 2iunE1 PRO 744 HB2 0.01 0.01 -0.02 -0.04 2.28 2.23 2iunE1 PRO 744 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2iunE1 PRO 744 HG2 0.02 -0.01 0.02 -0.04 2.03 2.02 2iunE1 PRO 744 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 2iunE1 PRO 744 HD2 0.02 0.07 0.06 -0.04 3.68 3.79 2iunE1 PRO 744 HD3 0.01 0.27 0.18 -0.04 3.65 4.08 2iunE1 VAL 745 H 0.00 0.05 -0.32 -0.55 8.24 7.42 2iunE1 VAL 745 HA 0.00 0.13 0.50 -0.75 4.13 4.01 2iunE1 VAL 745 HB 0.00 -0.02 0.06 -0.04 2.12 2.13 2iunE1 VAL 745 HG13 0.02 -0.01 0.05 -0.04 0.97 0.98 2iunE1 VAL 745 HG23 -0.01 -0.03 -0.20 -0.04 0.95 0.67 2iunE1 GLN 746 H -0.01 0.23 -0.38 -0.55 8.47 7.76 2iunE1 GLN 746 HA -0.00 -0.10 0.37 -0.75 4.36 3.87 2iunE1 GLN 746 HB2 -0.01 0.25 0.08 -0.04 2.15 2.43 2iunE1 GLN 746 HB3 0.00 -0.03 -0.01 -0.04 2.02 1.95 2iunE1 GLN 746 HG2 -0.00 -0.09 -0.01 -0.04 2.40 2.26 2iunE1 GLN 746 HG3 -0.02 -0.09 0.05 -0.04 2.39 2.29 2iunE1 GLN 746 HE21 0.03 0.68 0.05 -0.04 6.97 7.69 2iunE1 GLN 746 HE22 0.03 -0.22 -0.03 -0.04 7.69 7.43 2iunE1 THR 747 H 0.01 -0.02 0.16 -0.55 8.28 7.87 2iunE1 THR 747 HA -0.00 0.29 0.90 -0.75 4.39 4.82 2iunE1 THR 747 HB 0.00 -0.00 0.15 -0.04 4.32 4.44 2iunE1 THR 747 HG23 0.00 0.01 -0.03 -0.04 1.22 1.16 2iunE1 THR 748 H 0.02 0.02 0.04 -0.55 8.28 7.80 2iunE1 THR 748 HA -0.02 0.31 1.08 -0.75 4.39 5.00 2iunE1 THR 748 HB 0.06 -0.13 0.15 -0.04 4.32 4.35 2iunE1 THR 748 HG23 0.08 0.01 -0.12 -0.04 1.22 1.14 2iunE1 LYS 749 H -0.22 0.11 0.13 -0.55 8.42 7.88 2iunE1 LYS 749 HA -0.10 0.18 0.42 -0.75 4.32 4.07 2iunE1 LYS 749 HB2 -0.39 -0.04 0.03 -0.04 1.87 1.43 2iunE1 LYS 749 HB3 -0.18 0.03 0.06 -0.04 1.79 1.66 2iunE1 LYS 749 HG2 -0.14 -0.04 0.02 -0.04 1.46 1.27 2iunE1 LYS 749 HG3 -0.14 -0.00 0.00 -0.04 1.46 1.28 2iunE1 LYS 749 HD2 -0.08 0.06 -0.11 -0.04 1.69 1.53 2iunE1 LYS 749 HD3 -0.07 0.04 -0.12 -0.04 1.68 1.49 2iunE1 LYS 749 HE2 -0.05 0.02 -0.05 -0.04 2.99 2.87 2iunE1 LYS 749 HE3 -0.07 -0.02 -0.03 -0.04 2.99 2.83 2iunE1 TYR 750 H -0.12 -0.08 -0.24 -0.55 8.29 7.30 2iunE1 TYR 750 HA 0.05 0.05 0.31 -0.75 4.56 4.21 2iunE1 TYR 750 HB2 -0.05 -0.05 0.01 -0.04 3.06 2.93 2iunE1 TYR 750 HB3 -0.07 0.11 -0.01 -0.04 2.98 2.98 2iunE1 TYR 750 HD2 -0.21 0.05 0.00 -0.04 7.15 6.95 2iunE1 TYR 750 HE2 -0.31 0.03 -0.01 -0.04 6.85 6.52 2iunE1 GLU 751 H 0.20 0.09 0.16 -0.55 8.60 8.51 2iunE1 GLU 751 HA 0.03 0.15 0.54 -0.75 4.29 4.26 2iunE1 GLU 751 HB2 0.10 0.04 0.11 -0.04 2.09 2.29 2iunE1 GLU 751 HB3 0.02 0.07 0.18 -0.04 1.99 2.22 2iunE1 GLU 751 HG2 0.00 -0.04 -0.05 -0.04 2.34 2.22 2iunE1 GLU 751 HG3 0.01 0.02 -0.04 -0.04 2.34 2.29 2iunE1 LEU 752 H -0.00 0.72 0.44 -0.55 8.37 8.98 2iunE1 LEU 752 HA -0.02 0.16 0.97 -0.75 4.35 4.71 2iunE1 LEU 752 HB2 -0.02 -0.05 -0.08 -0.04 1.64 1.44 2iunE1 LEU 752 HB3 -0.03 0.07 0.10 -0.04 1.64 1.74 2iunE1 LEU 752 HG -0.01 0.05 0.01 -0.04 1.64 1.64 2iunE1 LEU 752 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.69 2iunE1 LEU 752 HD23 -0.00 0.00 -0.20 -0.04 0.89 0.66 2iunE1 ILE 753 H -0.04 0.61 0.32 -0.55 8.25 8.59 2iunE1 ILE 753 HA -0.09 0.26 1.08 -0.75 4.18 4.67 2iunE1 ILE 753 HB -0.07 -0.14 0.18 -0.04 1.89 1.82 2iunE1 ILE 753 HG12 -0.49 0.03 -0.11 -0.04 1.49 0.88 2iunE1 ILE 753 HG13 -0.15 -0.07 -0.29 -0.04 1.21 0.66 2iunE1 ILE 753 HG23 -0.23 0.01 -0.17 -0.04 0.93 0.49 2iunE1 ILE 753 HD13 -0.06 0.04 -0.09 -0.04 0.88 0.73 2iunE1 TYR 754 H 0.07 0.83 0.30 -0.55 8.29 8.94 2iunE1 TYR 754 HA -0.01 0.11 0.90 -0.75 4.56 4.80 2iunE1 TYR 754 HB2 -0.03 -0.04 -0.05 -0.04 3.06 2.89 2iunE1 TYR 754 HB3 -0.04 0.05 0.10 -0.04 2.98 3.05 2iunE1 TYR 754 HD2 0.01 -0.03 -0.22 -0.04 7.15 6.88 2iunE1 TYR 754 HE2 0.12 0.03 -0.10 -0.04 6.85 6.86 2iunE1 LEU 755 H -0.26 0.66 0.33 -0.55 8.37 8.56 2iunE1 LEU 755 HA -0.26 0.39 1.11 -0.75 4.35 4.84 2iunE1 LEU 755 HB2 0.07 -0.07 0.20 -0.04 1.64 1.80 2iunE1 LEU 755 HB3 -0.35 0.01 -0.01 -0.04 1.64 1.24 2iunE1 LEU 755 HG -0.13 -0.03 -0.32 -0.04 1.64 1.11 2iunE1 LEU 755 HD13 0.07 -0.02 -0.15 -0.04 0.93 0.79 2iunE1 LEU 755 HD23 -0.67 0.03 -0.14 -0.04 0.89 0.07 2iunE1 GLY 756 H -0.18 0.54 0.30 -0.55 8.43 8.54 2iunE1 GLY 756 HA2 -0.10 0.15 0.99 -0.51 4.01 4.55 2iunE1 GLY 756 HA3 0.00 0.00 0.35 -0.51 4.01 3.86 2iunE1 PHE 757 H -0.04 0.84 0.49 -0.55 8.34 9.08 2iunE1 PHE 757 HA -0.14 0.31 1.10 -0.75 4.62 5.13 2iunE1 PHE 757 HB2 -1.63 -0.00 0.08 -0.04 3.15 1.56 2iunE1 PHE 757 HB3 -0.50 -0.02 -0.06 -0.04 3.06 2.44 2iunE1 PHE 757 HD2 -0.14 0.06 -0.11 -0.04 7.28 7.04 2iunE1 PHE 757 HE2 0.00 -0.00 -0.13 -0.04 7.38 7.21 2iunE1 PHE 757 HZ 0.09 -0.05 -0.18 -0.04 7.32 7.14 2iunE1 THR 758 H 0.01 0.56 0.36 -0.55 8.28 8.67 2iunE1 THR 758 HA 0.01 0.30 0.78 -0.75 4.39 4.72 2iunE1 THR 758 HB -0.04 -0.10 0.15 -0.04 4.32 4.28 2iunE1 THR 758 HG23 -0.00 0.00 -0.15 -0.04 1.22 1.03 2iunE1 LEU 759 H -0.04 0.61 0.31 -0.55 8.37 8.69 2iunE1 LEU 759 HA -0.15 0.21 1.16 -0.75 4.35 4.82 2iunE1 LEU 759 HB2 -0.23 -0.10 0.09 -0.04 1.64 1.37 2iunE1 LEU 759 HB3 -0.16 0.05 0.09 -0.04 1.64 1.57 2iunE1 LEU 759 HG -0.09 0.07 -0.09 -0.04 1.64 1.49 2iunE1 LEU 759 HD13 -0.61 -0.01 -0.11 -0.04 0.93 0.15 2iunE1 LEU 759 HD23 0.18 0.01 -0.21 -0.04 0.89 0.83 2iunE1 LYS 760 H -0.12 0.79 0.44 -0.55 8.42 8.97 2iunE1 LYS 760 HA -0.07 0.17 1.01 -0.75 4.32 4.67 2iunE1 LYS 760 HB2 -0.07 -0.01 0.03 -0.04 1.87 1.77 2iunE1 LYS 760 HB3 -0.05 0.06 -0.04 -0.04 1.79 1.72 2iunE1 LYS 760 HG2 -0.03 0.07 -0.03 -0.04 1.46 1.43 2iunE1 LYS 760 HG3 -0.04 0.00 -0.32 -0.04 1.46 1.06 2iunE1 LYS 760 HD2 -0.05 -0.02 -0.17 -0.04 1.69 1.41 2iunE1 LYS 760 HD3 -0.03 -0.01 -0.09 -0.04 1.68 1.50 2iunE1 LYS 760 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.89 2iunE1 LYS 760 HE3 -0.01 0.03 -0.11 -0.04 2.99 2.86 2iunE1 GLN 761 H -0.06 0.26 0.22 -0.55 8.47 8.34 2iunE1 GLN 761 HA -0.06 0.16 0.98 -0.75 4.36 4.69 2iunE1 GLN 761 HB2 -0.07 -0.06 0.02 -0.04 2.15 2.01 2iunE1 GLN 761 HB3 -0.06 0.22 0.09 -0.04 2.02 2.22 2iunE1 GLN 761 HG2 -0.10 0.01 -0.28 -0.04 2.40 1.99 2iunE1 GLN 761 HG3 -0.13 -0.12 -0.31 -0.04 2.39 1.78 2iunE1 GLN 761 HE21 -0.07 0.36 0.04 -0.04 6.97 7.26 2iunE1 GLN 761 HE22 -0.06 0.64 0.15 -0.04 7.69 8.37 2iunE1 ASN 762 H -0.03 0.68 0.33 -0.55 8.53 8.96 2iunE1 ASN 762 HA -0.02 0.08 0.73 -0.75 4.76 4.79 2iunE1 ASN 762 HB2 -0.02 0.01 0.13 -0.04 2.88 2.96 2iunE1 ASN 762 HB3 -0.01 -0.11 0.12 -0.04 2.79 2.74 2iunE1 ASN 762 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.99 2iunE1 ASN 762 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.66 2iunE1 SER 763 H -0.01 0.12 0.16 -0.55 8.46 8.18 2iunE1 SER 763 HA -0.02 0.14 0.22 -0.75 4.49 4.08 2iunE1 SER 763 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 2iunE1 SER 763 HB3 -0.01 0.05 0.11 -0.04 3.93 4.04 2iunE1 SER 764 H -0.01 -0.01 -0.39 -0.55 8.46 7.50 2iunE1 SER 764 HA -0.01 0.17 0.72 -0.75 4.49 4.62 2iunE1 SER 764 HB2 -0.01 0.00 0.10 -0.04 3.95 4.00 2iunE1 SER 764 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.86 2iunE1 GLY 765 H -0.02 0.46 -0.31 -0.55 8.43 8.02 2iunE1 GLY 765 HA2 -0.02 0.07 0.25 -0.51 4.01 3.80 2iunE1 GLY 765 HA3 -0.03 0.22 0.19 -0.51 4.01 3.89 2iunE1 THR 766 H -0.01 0.44 0.32 -0.55 8.28 8.47 2iunE1 THR 766 HA -0.01 0.18 0.76 -0.75 4.39 4.57 2iunE1 THR 766 HB -0.00 -0.06 0.07 -0.04 4.32 4.28 2iunE1 THR 766 HG23 -0.00 0.04 0.01 -0.04 1.22 1.23 2iunE1 ASN 767 H -0.01 0.17 0.13 -0.55 8.53 8.27 2iunE1 ASN 767 HA -0.09 -0.01 0.63 -0.75 4.76 4.53 2iunE1 ASN 767 HB2 -0.01 0.08 0.14 -0.04 2.88 3.05 2iunE1 ASN 767 HB3 0.00 0.07 0.23 -0.04 2.79 3.04 2iunE1 ASN 767 HD21 0.12 0.45 0.05 -0.04 7.03 7.61 2iunE1 ASN 767 HD22 0.05 0.04 0.04 -0.04 7.74 7.82 2iunE1 PHE 768 H -0.13 0.20 0.19 -0.55 8.34 8.05 2iunE1 PHE 768 HA -0.13 0.05 0.29 -0.75 4.62 4.08 2iunE1 PHE 768 HB2 -0.34 0.02 0.06 -0.04 3.15 2.85 2iunE1 PHE 768 HB3 -0.80 0.00 -0.04 -0.04 3.06 2.18 2iunE1 PHE 768 HD2 -0.26 -0.02 -0.16 -0.04 7.28 6.81 2iunE1 PHE 768 HE2 -0.82 0.00 -0.35 -0.04 7.38 6.17 2iunE1 PHE 768 HZ -0.30 -0.01 -0.39 -0.04 7.32 6.57 2iunE1 PHE 769 H -0.13 -0.22 -0.54 -0.55 8.34 6.89 2iunE1 PHE 769 HA 0.03 0.38 0.56 -0.75 4.62 4.84 2iunE1 PHE 769 HB2 0.08 0.01 -0.32 -0.04 3.15 2.88 2iunE1 PHE 769 HB3 0.11 0.08 -0.04 -0.04 3.06 3.17 2iunE1 PHE 769 HD2 0.20 0.02 -0.44 -0.04 7.28 7.02 2iunE1 PHE 769 HE2 0.11 0.04 -0.17 -0.04 7.38 7.31 2iunE1 PHE 769 HZ 0.21 -0.01 0.03 -0.04 7.32 7.51 2iunE1 ASP 770 H 0.04 0.28 -0.29 -0.55 8.40 7.88 2iunE1 ASP 770 HA 0.06 0.11 0.51 -0.75 4.63 4.56 2iunE1 ASP 770 HB2 0.02 -0.07 0.15 -0.04 2.71 2.77 2iunE1 ASP 770 HB3 0.00 -0.01 0.04 -0.04 2.70 2.69 2iunE1 PRO 771 HA 0.01 0.18 0.38 -0.51 4.44 4.50 2iunE1 PRO 771 HB2 0.01 -0.03 0.02 -0.04 2.28 2.23 2iunE1 PRO 771 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 2iunE1 PRO 771 HG2 0.02 -0.02 0.12 -0.04 2.03 2.11 2iunE1 PRO 771 HG3 0.03 0.18 0.18 -0.04 2.03 2.38 2iunE1 PRO 771 HD2 0.03 -0.02 0.20 -0.04 3.68 3.84 2iunE1 PRO 771 HD3 0.05 0.20 0.29 -0.04 3.65 4.15 2iunE1 ASN 772 H 0.01 0.03 -0.30 -0.55 8.53 7.72 2iunE1 ASN 772 HA -0.01 0.31 0.89 -0.75 4.76 5.20 2iunE1 ASN 772 HB2 -0.00 -0.04 0.06 -0.04 2.88 2.86 2iunE1 ASN 772 HB3 -0.00 -0.02 0.14 -0.04 2.79 2.86 2iunE1 ASN 772 HD21 -0.00 -0.02 -0.12 -0.04 7.03 6.85 2iunE1 ASN 772 HD22 -0.01 0.10 -0.02 -0.04 7.74 7.77 2iunE1 ALA 773 H -0.01 0.52 -0.45 -0.55 8.40 7.91 2iunE1 ALA 773 HA -0.02 -0.02 0.71 -0.75 4.34 4.25 2iunE1 ALA 773 HB3 -0.05 0.03 -0.01 -0.04 1.41 1.34 2iunE1 SER 774 H -0.02 0.06 0.09 -0.55 8.46 8.05 2iunE1 SER 774 HA -0.02 0.07 0.44 -0.75 4.49 4.23 2iunE1 SER 774 HB2 -0.02 0.09 0.13 -0.04 3.95 4.12 2iunE1 SER 774 HB3 -0.02 -0.03 0.15 -0.04 3.93 3.99 2iunE1 SER 775 H -0.02 0.17 0.19 -0.55 8.46 8.25 2iunE1 SER 775 HA -0.02 0.17 0.44 -0.75 4.49 4.33 2iunE1 SER 775 HB2 -0.02 -0.05 0.09 -0.04 3.95 3.92 2iunE1 SER 775 HB3 0.04 -0.01 0.06 -0.04 3.93 3.98 2iunE1 ASP 776 H -0.03 -0.02 -0.53 -0.55 8.40 7.27 2iunE1 ASP 776 HA -0.10 0.17 0.34 -0.75 4.63 4.28 2iunE1 ASP 776 HB2 -0.04 -0.04 -0.01 -0.04 2.71 2.57 2iunE1 ASP 776 HB3 -0.07 0.03 0.04 -0.04 2.70 2.65 2iunE1 LEU 777 H -0.00 0.24 -0.18 -0.55 8.37 7.88 2iunE1 LEU 777 HA 0.07 -0.08 0.53 -0.75 4.35 4.11 2iunE1 LEU 777 HB2 -0.03 0.10 0.09 -0.04 1.64 1.76 2iunE1 LEU 777 HB3 0.20 0.01 0.03 -0.04 1.64 1.83 2iunE1 LEU 777 HG -0.00 0.03 0.08 -0.04 1.64 1.70 2iunE1 LEU 777 HD13 0.01 0.02 -0.07 -0.04 0.93 0.85 2iunE1 LEU 777 HD23 0.03 -0.03 0.00 -0.04 0.89 0.86 2iunE1 SER 778 H 0.11 0.01 0.37 -0.55 8.46 8.40 2iunE1 SER 778 HA 0.16 0.25 1.10 -0.75 4.49 5.24 2iunE1 SER 778 HB2 -0.02 0.15 0.13 -0.04 3.95 4.18 2iunE1 SER 778 HB3 0.07 0.06 -0.11 -0.04 3.93 3.92 2iunE1 PHE 779 H -0.49 0.52 0.39 -0.55 8.34 8.21 2iunE1 PHE 779 HA -0.05 0.22 0.98 -0.75 4.62 5.01 2iunE1 PHE 779 HB2 -0.10 0.07 0.08 -0.04 3.15 3.15 2iunE1 PHE 779 HB3 -0.33 -0.05 -0.02 -0.04 3.06 2.62 2iunE1 PHE 779 HD2 -0.52 0.01 -0.27 -0.04 7.28 6.46 2iunE1 PHE 779 HE2 -0.76 0.02 -0.28 -0.04 7.38 6.31 2iunE1 PHE 779 HZ -0.69 0.04 -0.27 -0.04 7.32 6.36 2iunE1 LEU 780 H 0.20 0.76 0.26 -0.55 8.37 9.04 2iunE1 LEU 780 HA 0.11 0.23 0.89 -0.75 4.35 4.82 2iunE1 LEU 780 HB2 0.04 0.01 -0.10 -0.04 1.64 1.55 2iunE1 LEU 780 HB3 0.07 -0.10 -0.05 -0.04 1.64 1.52 2iunE1 LEU 780 HG 0.08 0.07 -0.27 -0.04 1.64 1.48 2iunE1 LEU 780 HD13 0.05 0.01 -0.05 -0.04 0.93 0.90 2iunE1 LEU 780 HD23 0.04 -0.03 -0.09 -0.04 0.89 0.76 2iunE1 THR 781 H 0.19 0.52 0.31 -0.55 8.28 8.75 2iunE1 THR 781 HA 0.23 0.05 0.86 -0.75 4.39 4.78 2iunE1 THR 781 HB -0.04 0.05 0.10 -0.04 4.32 4.39 2iunE1 THR 781 HG23 0.31 0.03 -0.01 -0.04 1.22 1.50 2iunE1 PRO 782 HA 0.07 0.10 0.62 -0.51 4.44 4.71 2iunE1 PRO 782 HB2 0.06 0.13 0.05 -0.04 2.28 2.48 2iunE1 PRO 782 HB3 0.08 -0.01 0.11 -0.04 2.02 2.16 2iunE1 PRO 782 HG2 0.00 0.02 -0.20 -0.04 2.03 1.82 2iunE1 PRO 782 HG3 0.15 0.04 0.05 -0.04 2.03 2.23 2iunE1 PRO 782 HD2 0.10 -0.00 0.11 -0.04 3.68 3.85 2iunE1 PRO 782 HD3 0.20 0.27 0.22 -0.04 3.65 4.30 2iunE1 PRO 783 HA 0.10 0.19 0.51 -0.51 4.44 4.72 2iunE1 PRO 783 HB2 0.06 0.00 0.03 -0.04 2.28 2.33 2iunE1 PRO 783 HB3 0.10 -0.02 -0.06 -0.04 2.02 2.01 2iunE1 PRO 783 HG2 0.05 0.01 0.04 -0.04 2.03 2.09 2iunE1 PRO 783 HG3 0.07 0.04 -0.00 -0.04 2.03 2.09 2iunE1 PRO 783 HD2 0.05 0.08 0.18 -0.04 3.68 3.95 2iunE1 PRO 783 HD3 0.05 0.09 0.17 -0.04 3.65 3.92 2iunE1 ILE 784 H 0.06 0.66 0.32 -0.55 8.25 8.74 2iunE1 ILE 784 HA -0.00 0.15 0.63 -0.75 4.18 4.20 2iunE1 ILE 784 HB -0.01 -0.09 0.15 -0.04 1.89 1.90 2iunE1 ILE 784 HG12 -0.85 -0.04 -0.11 -0.04 1.49 0.45 2iunE1 ILE 784 HG13 -0.25 0.21 -0.08 -0.04 1.21 1.05 2iunE1 ILE 784 HG23 -0.07 0.02 -0.16 -0.04 0.93 0.68 2iunE1 ILE 784 HD13 -0.50 -0.03 -0.07 -0.04 0.88 0.23 2iunE1 PRO 785 HA 0.01 0.36 0.82 -0.51 4.44 5.11 2iunE1 PRO 785 HB2 0.04 -0.01 -0.02 -0.04 2.28 2.25 2iunE1 PRO 785 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 2iunE1 PRO 785 HG2 0.08 0.00 0.14 -0.04 2.03 2.21 2iunE1 PRO 785 HG3 0.06 0.01 0.10 -0.04 2.03 2.15 2iunE1 PRO 785 HD2 0.07 0.06 0.24 -0.04 3.68 4.02 2iunE1 PRO 785 HD3 0.06 0.27 0.28 -0.04 3.65 4.21 2iunE1 PHE 786 H -0.28 0.66 0.43 -0.55 8.34 8.61 2iunE1 PHE 786 HA 0.06 0.11 0.58 -0.75 4.62 4.61 2iunE1 PHE 786 HB2 0.09 -0.01 0.04 -0.04 3.15 3.22 2iunE1 PHE 786 HB3 0.03 0.08 -0.15 -0.04 3.06 2.99 2iunE1 PHE 786 HD2 0.15 0.09 -0.32 -0.04 7.28 7.16 2iunE1 PHE 786 HE2 0.14 -0.02 -0.33 -0.04 7.38 7.13 2iunE1 PHE 786 HZ 0.08 -0.03 -0.23 -0.04 7.32 7.09 2iunE1 THR 787 H 0.25 0.23 0.20 -0.55 8.28 8.41 2iunE1 THR 787 HA 0.01 0.38 1.14 -0.75 4.39 5.17 2iunE1 THR 787 HB 0.08 -0.05 0.08 -0.04 4.32 4.39 2iunE1 THR 787 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.08 2iunE1 TYR 788 H -0.22 0.68 0.38 -0.55 8.29 8.58 2iunE1 TYR 788 HA 0.09 0.10 0.52 -0.75 4.56 4.52 2iunE1 TYR 788 HB2 0.10 -0.03 0.11 -0.04 3.06 3.20 2iunE1 TYR 788 HB3 0.16 0.07 -0.11 -0.04 2.98 3.05 2iunE1 TYR 788 HD2 0.23 0.06 -0.40 -0.04 7.15 7.00 2iunE1 TYR 788 HE2 0.18 0.02 -0.42 -0.04 6.85 6.59 2iunE1 LEU 789 H 0.22 0.14 0.17 -0.55 8.37 8.36 2iunE1 LEU 789 HA 0.03 0.18 0.95 -0.75 4.35 4.75 2iunE1 LEU 789 HB2 0.10 -0.03 0.13 -0.04 1.64 1.80 2iunE1 LEU 789 HB3 0.12 -0.08 0.21 -0.04 1.64 1.85 2iunE1 LEU 789 HG 0.17 0.22 0.02 -0.04 1.64 2.01 2iunE1 LEU 789 HD13 0.13 0.02 0.00 -0.04 0.93 1.04 2iunE1 LEU 789 HD23 0.18 -0.04 0.02 -0.04 0.89 1.01 2iunE1 GLY 790 H 0.00 0.60 0.26 -0.55 8.43 8.75 2iunE1 GLY 790 HA2 0.21 0.24 0.69 -0.51 4.01 4.63 2iunE1 GLY 790 HA3 0.05 0.16 0.28 -0.51 4.01 3.99 2iunE1 TYR 791 H 0.28 0.30 0.08 -0.55 8.29 8.40 2iunE1 TYR 791 HA -0.21 -0.01 0.65 -0.75 4.56 4.24 2iunE1 TYR 791 HB2 -0.08 -0.00 -0.11 -0.04 3.06 2.82 2iunE1 TYR 791 HB3 -0.07 -0.03 -0.15 -0.04 2.98 2.69 2iunE1 TYR 791 HD2 -0.02 0.14 -0.08 -0.04 7.15 7.15 2iunE1 TYR 791 HE2 0.03 0.03 -0.08 -0.04 6.85 6.79 2iunE1 TYR 792 H -0.39 0.20 0.22 -0.55 8.29 7.77 2iunE1 TYR 792 HA 0.03 0.12 0.58 -0.75 4.56 4.54 2iunE1 TYR 792 HB2 0.01 -0.10 0.06 -0.04 3.06 2.99 2iunE1 TYR 792 HB3 0.00 0.09 -0.10 -0.04 2.98 2.94 2iunE1 TYR 792 HD2 0.02 0.04 -0.24 -0.04 7.15 6.93 2iunE1 TYR 792 HE2 0.03 0.02 -0.02 -0.04 6.85 6.83 2iunE1 GLN 793 H 0.18 0.13 0.01 -0.55 8.47 8.25 2iunE1 GLN 793 HA 0.18 0.23 0.68 -0.75 4.36 4.69 2iunE1 GLN 793 HB2 0.08 0.00 0.07 -0.04 2.15 2.26 2iunE1 GLN 793 HB3 0.07 0.02 0.07 -0.04 2.02 2.14 2iunE1 GLN 793 HG2 0.05 0.01 0.01 -0.04 2.40 2.42 2iunE1 GLN 793 HG3 0.07 0.01 0.04 -0.04 2.39 2.47 2iunE1 GLN 793 HE21 0.06 -0.01 -0.10 -0.04 6.97 6.88 2iunE1 GLN 793 HE22 0.04 0.01 -0.05 -0.04 7.69 7.65