============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 6 1.000 11.585 97.942 2.525 -99.200 -91.000 PHE 11 1.000 7.223 99.283 1.033 -99.200 -91.000 PHE 30 1.000 14.781 97.261 7.614 -99.200 -91.000 TYR 33 0.840 9.356 108.108 2.998 -99.200 -91.000 TYR 43 0.840 8.308 98.372 -5.188 -99.200 -91.000 HIS 63 0.900 -2.275 100.172 -6.629 -99.200 -91.000 TRP 70 1.040 9.685 91.240 -0.707 -99.200 -91.000 TRP6 70 1.020 8.922 93.480 -0.762 -99.200 -91.000 PHE 75 1.000 10.497 94.834 7.718 -99.200 -91.000 PHE 80 1.000 13.314 96.736 -2.622 -99.200 -91.000 TRP 83 1.040 8.232 92.245 -5.090 -99.200 -91.000 TRP6 83 1.020 6.629 93.484 -6.289 -99.200 -91.000 PHE 87 1.000 9.088 86.380 -0.836 -99.200 -91.000 HIS 90 0.900 -4.193 90.965 -8.507 -99.200 -91.000 HIS 98 0.900 9.422 90.800 -15.201 -99.200 -91.000 PHE 99 1.000 7.377 87.638 -11.110 -99.200 -91.000 TYR 103 0.840 9.346 82.115 -11.804 -99.200 -91.000 TYR 106 0.840 -0.861 76.256 -10.175 -99.200 -91.000 TYR 110 0.840 6.093 78.614 -18.217 -99.200 -91.000 PHE 111 1.000 11.719 79.229 -20.917 -99.200 -91.000 PHE 123 1.000 3.736 69.433 -5.690 -99.200 -91.000 TYR 146 0.840 -1.176 52.148 -19.438 -99.200 -91.000 TYR 148 0.840 4.502 60.569 -16.849 -99.200 -91.000 TRP 150 1.040 5.706 56.894 -11.953 -99.200 -91.000 TRP6 150 1.020 4.555 58.971 -11.903 -99.200 -91.000 PHE 158 1.000 -3.093 44.327 -3.811 -99.200 -91.000 HIS 161 0.900 -5.997 43.497 -8.846 -99.200 -91.000 TYR 164 0.840 -18.731 42.274 -0.936 -99.200 -91.000 TYR 168 0.840 -20.173 44.265 4.826 -99.200 -91.000 PHE 192 1.000 0.419 51.471 3.368 -99.200 -91.000 HIS 193 0.900 0.542 47.317 0.233 -99.200 -91.000 HIS 207 0.900 -9.268 40.777 -8.864 -99.200 -91.000 HIS 214 0.900 -13.601 28.723 1.608 -99.200 -91.000 PHE 220 1.000 -19.099 36.258 -2.045 -99.200 -91.000 PHE 223 1.000 -25.704 38.528 -5.107 -99.200 -91.000 PHE 227 1.000 -22.462 40.934 -10.163 -99.200 -91.000 PHE 231 1.000 -18.039 38.159 -8.561 -99.200 -91.000 TRP 238 1.040 -3.587 37.550 -5.520 -99.200 -91.000 TRP6 238 1.020 -4.724 39.625 -5.763 -99.200 -91.000 TYR 254 0.840 -2.179 33.060 -4.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ii6X1 LYS 654 HA -0.05 -0.07 0.17 -0.75 4.32 3.62 3ii6X1 LYS 654 HB2 -0.04 0.01 0.14 -0.04 1.87 1.94 3ii6X1 LYS 654 HB3 -0.06 -0.07 0.23 -0.04 1.79 1.85 3ii6X1 LYS 654 HG2 -0.03 -0.01 0.06 -0.04 1.46 1.43 3ii6X1 LYS 654 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 3ii6X1 LYS 654 HD2 -0.04 0.01 0.05 -0.04 1.69 1.67 3ii6X1 LYS 654 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 3ii6X1 LYS 654 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 3ii6X1 LYS 654 HE3 -0.02 0.03 0.04 -0.04 2.99 2.99 3ii6X1 ILE 655 H -0.12 0.11 0.21 -0.55 8.25 7.90 3ii6X1 ILE 655 HA -0.16 0.10 -0.50 -0.75 4.18 2.87 3ii6X1 ILE 655 HB -0.12 -0.05 0.12 -0.04 1.89 1.80 3ii6X1 ILE 655 HG12 -0.49 0.13 -0.16 -0.04 1.49 0.93 3ii6X1 ILE 655 HG13 -0.13 -0.03 0.04 -0.04 1.21 1.04 3ii6X1 ILE 655 HG23 -0.06 -0.02 0.10 -0.04 0.93 0.91 3ii6X1 ILE 655 HD13 0.06 -0.03 0.01 -0.04 0.88 0.88 3ii6X1 SER 656 H -0.34 0.58 0.04 -0.55 8.46 8.19 3ii6X1 SER 656 HA -0.31 0.01 0.31 -0.75 4.49 3.74 3ii6X1 SER 656 HB2 -0.64 0.29 0.44 -0.04 3.95 4.00 3ii6X1 SER 656 HB3 -1.84 -0.05 -0.16 -0.04 3.93 1.84 3ii6X1 ASN 657 H -0.17 0.12 0.04 -0.55 8.53 7.97 3ii6X1 ASN 657 HA -0.13 0.44 -0.58 -0.75 4.76 3.73 3ii6X1 ASN 657 HB2 0.02 -0.09 0.33 -0.04 2.88 3.09 3ii6X1 ASN 657 HB3 -0.02 0.04 0.19 -0.04 2.79 2.95 3ii6X1 ASN 657 HD21 -0.02 -0.01 -0.04 -0.04 7.03 6.92 3ii6X1 ASN 657 HD22 -0.00 -0.00 0.04 -0.04 7.74 7.73 3ii6X1 ILE 658 H -0.15 0.13 0.05 -0.55 8.25 7.72 3ii6X1 ILE 658 HA 0.08 0.05 0.63 -0.75 4.18 4.19 3ii6X1 ILE 658 HB -0.35 0.07 -0.36 -0.04 1.89 1.20 3ii6X1 ILE 658 HG12 -0.04 0.10 -0.14 -0.04 1.49 1.37 3ii6X1 ILE 658 HG13 -0.11 -0.05 -0.01 -0.04 1.21 0.99 3ii6X1 ILE 658 HG23 0.26 -0.00 -0.17 -0.04 0.93 0.98 3ii6X1 ILE 658 HD13 -0.36 0.01 -0.40 -0.04 0.88 0.09 3ii6X1 PHE 659 H 0.10 0.61 -0.34 -0.55 8.34 8.16 3ii6X1 PHE 659 HA 0.24 0.13 0.34 -0.75 4.62 4.57 3ii6X1 PHE 659 HB2 0.15 0.13 -0.36 -0.04 3.15 3.03 3ii6X1 PHE 659 HB3 0.30 -0.07 -0.08 -0.04 3.06 3.17 3ii6X1 PHE 659 HD2 0.05 0.13 -0.22 -0.04 7.28 7.20 3ii6X1 PHE 659 HE2 -0.77 -0.03 -0.15 -0.04 7.38 6.39 3ii6X1 PHE 659 HZ -1.11 -0.05 -0.12 -0.04 7.32 6.00 3ii6X1 GLU 660 H 0.17 0.34 -0.44 -0.55 8.60 8.12 3ii6X1 GLU 660 HA 0.01 0.81 0.28 -0.75 4.29 4.64 3ii6X1 GLU 660 HB2 0.06 0.03 0.20 -0.04 2.09 2.34 3ii6X1 GLU 660 HB3 0.09 -0.03 0.09 -0.04 1.99 2.10 3ii6X1 GLU 660 HG2 0.14 -0.04 -0.01 -0.04 2.34 2.39 3ii6X1 GLU 660 HG3 0.07 -0.01 0.10 -0.04 2.34 2.46 3ii6X1 ASP 661 H 0.20 0.18 0.28 -0.55 8.40 8.52 3ii6X1 ASP 661 HA 0.39 -0.08 0.35 -0.75 4.63 4.53 3ii6X1 ASP 661 HB2 0.12 0.58 0.12 -0.04 2.71 3.48 3ii6X1 ASP 661 HB3 0.11 -0.09 0.25 -0.04 2.70 2.93 3ii6X1 VAL 662 H 0.12 0.37 0.09 -0.55 8.24 8.28 3ii6X1 VAL 662 HA -0.06 0.11 0.89 -0.75 4.13 4.31 3ii6X1 VAL 662 HB 0.14 0.32 0.05 -0.04 2.12 2.58 3ii6X1 VAL 662 HG13 -0.78 -0.04 -0.17 -0.04 0.97 -0.07 3ii6X1 VAL 662 HG23 0.07 0.03 -0.22 -0.04 0.95 0.80 3ii6X1 GLU 663 H -0.10 0.25 0.17 -0.55 8.60 8.37 3ii6X1 GLU 663 HA 0.12 0.22 0.77 -0.75 4.29 4.65 3ii6X1 GLU 663 HB2 0.08 -0.00 -0.03 -0.04 2.09 2.11 3ii6X1 GLU 663 HB3 0.01 0.13 0.18 -0.04 1.99 2.27 3ii6X1 GLU 663 HG2 0.07 -0.06 -0.38 -0.04 2.34 1.93 3ii6X1 GLU 663 HG3 0.12 0.06 -0.25 -0.04 2.34 2.23 3ii6X1 PHE 664 H 0.26 1.04 0.38 -0.55 8.34 9.47 3ii6X1 PHE 664 HA 0.10 0.12 1.08 -0.75 4.62 5.16 3ii6X1 PHE 664 HB2 0.01 0.06 0.07 -0.04 3.15 3.26 3ii6X1 PHE 664 HB3 0.03 -0.05 -0.18 -0.04 3.06 2.82 3ii6X1 PHE 664 HD2 0.02 0.08 -0.14 -0.04 7.28 7.20 3ii6X1 PHE 664 HE2 -0.13 0.04 -0.15 -0.04 7.38 7.09 3ii6X1 PHE 664 HZ -1.44 0.03 -0.17 -0.04 7.32 5.70 3ii6X1 CYS 665 H 0.13 0.28 0.13 -0.55 8.50 8.49 3ii6X1 CYS 665 HA 0.10 0.29 1.07 -0.75 4.58 5.29 3ii6X1 CYS 665 HB2 0.00 -0.05 -0.16 -0.04 2.97 2.73 3ii6X1 CYS 665 HB3 0.01 -0.08 0.05 -0.04 2.97 2.91 3ii6X1 VAL 666 H 0.08 0.27 0.10 -0.55 8.24 8.14 3ii6X1 VAL 666 HA 0.06 0.06 1.15 -0.75 4.13 4.65 3ii6X1 VAL 666 HB 0.04 0.00 0.19 -0.04 2.12 2.31 3ii6X1 VAL 666 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 3ii6X1 VAL 666 HG23 0.03 0.00 -0.15 -0.04 0.95 0.79 3ii6X1 MET 667 H 0.04 0.26 0.16 -0.55 8.47 8.38 3ii6X1 MET 667 HA 0.02 0.22 1.00 -0.75 4.52 5.01 3ii6X1 MET 667 HB2 0.02 0.00 0.05 -0.04 2.15 2.18 3ii6X1 MET 667 HB3 0.01 -0.13 0.00 -0.04 2.03 1.87 3ii6X1 MET 667 HG2 0.01 -0.04 0.08 -0.04 2.63 2.64 3ii6X1 MET 667 HG3 0.01 0.12 -0.09 -0.04 2.56 2.56 3ii6X1 MET 667 HE3 0.02 -0.03 -0.13 -0.04 2.10 1.91 3ii6X1 SER 668 H 0.02 0.58 0.45 -0.55 8.46 8.97 3ii6X1 SER 668 HA 0.01 0.12 0.58 -0.75 4.49 4.44 3ii6X1 SER 668 HB2 0.01 0.06 0.07 -0.04 3.95 4.05 3ii6X1 SER 668 HB3 0.01 -0.01 -0.30 -0.04 3.93 3.59 3ii6X1 GLY 669 H 0.01 0.21 0.22 -0.55 8.43 8.32 3ii6X1 GLY 669 HA2 0.01 0.29 0.11 -0.51 4.01 3.91 3ii6X1 GLY 669 HA3 0.01 -0.02 -0.02 -0.51 4.01 3.47 3ii6X1 THR 670 H 0.01 0.14 0.10 -0.55 8.28 7.97 3ii6X1 THR 670 HA 0.01 -0.67 0.23 -0.75 4.39 3.20 3ii6X1 THR 670 HB 0.01 0.12 0.14 -0.04 4.32 4.54 3ii6X1 THR 670 HG23 0.01 0.02 0.06 -0.04 1.22 1.27 3ii6X1 GLN 673 HA 0.00 -0.01 0.16 -0.75 4.36 3.76 3ii6X1 GLN 673 HB2 0.00 -0.00 0.07 -0.04 2.15 2.19 3ii6X1 GLN 673 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 3ii6X1 GLN 673 HG2 0.00 -0.13 -0.15 -0.04 2.40 2.08 3ii6X1 GLN 673 HG3 0.01 -0.02 0.07 -0.04 2.39 2.41 3ii6X1 GLN 673 HE21 0.00 0.08 0.02 -0.04 6.97 7.03 3ii6X1 GLN 673 HE22 0.01 -0.18 -0.23 -0.04 7.69 7.24 3ii6X1 PRO 674 HA 0.00 -0.07 -0.01 -0.51 4.44 3.86 3ii6X1 PRO 674 HB2 -0.00 -0.12 0.13 -0.04 2.28 2.24 3ii6X1 PRO 674 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 3ii6X1 PRO 674 HG2 -0.00 0.03 0.08 -0.04 2.03 2.10 3ii6X1 PRO 674 HG3 -0.00 0.15 -0.03 -0.04 2.03 2.11 3ii6X1 PRO 674 HD2 -0.00 0.01 0.19 -0.04 3.68 3.83 3ii6X1 PRO 674 HD3 0.00 0.92 0.34 -0.04 3.65 4.87 3ii6X1 LYS 675 H 0.01 -0.13 0.12 -0.55 8.42 7.87 3ii6X1 LYS 675 HA 0.01 0.12 0.06 -0.75 4.32 3.75 3ii6X1 LYS 675 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 3ii6X1 LYS 675 HB3 0.01 -0.06 0.16 -0.04 1.79 1.86 3ii6X1 LYS 675 HG2 0.01 0.00 -0.18 -0.04 1.46 1.25 3ii6X1 LYS 675 HG3 0.02 -0.03 -0.11 -0.04 1.46 1.30 3ii6X1 LYS 675 HD2 0.02 0.18 -0.14 -0.04 1.69 1.70 3ii6X1 LYS 675 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.59 3ii6X1 LYS 675 HE2 0.02 -0.05 0.04 -0.04 2.99 2.96 3ii6X1 LYS 675 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.89 3ii6X1 PRO 676 HA 0.01 0.14 0.67 -0.51 4.44 4.75 3ii6X1 PRO 676 HB2 0.00 0.07 0.03 -0.04 2.28 2.34 3ii6X1 PRO 676 HB3 0.01 0.04 0.05 -0.04 2.02 2.07 3ii6X1 PRO 676 HG2 -0.00 0.07 -0.04 -0.04 2.03 2.02 3ii6X1 PRO 676 HG3 0.00 0.06 0.01 -0.04 2.03 2.06 3ii6X1 PRO 676 HD2 0.00 -0.04 -0.42 -0.04 3.68 3.18 3ii6X1 PRO 676 HD3 0.01 0.04 0.03 -0.04 3.65 3.69 3ii6X1 ASP 677 H -0.00 0.32 -0.03 -0.55 8.40 8.14 3ii6X1 ASP 677 HA -0.02 0.07 0.56 -0.75 4.63 4.49 3ii6X1 ASP 677 HB2 -0.01 0.12 0.18 -0.04 2.71 2.96 3ii6X1 ASP 677 HB3 -0.02 0.01 0.05 -0.04 2.70 2.70 3ii6X1 LEU 678 H 0.00 0.40 -0.24 -0.55 8.37 7.98 3ii6X1 LEU 678 HA 0.06 0.05 0.17 -0.75 4.35 3.88 3ii6X1 LEU 678 HB2 0.01 0.10 -0.03 -0.04 1.64 1.68 3ii6X1 LEU 678 HB3 0.01 -0.02 -0.08 -0.04 1.64 1.51 3ii6X1 LEU 678 HG 0.01 0.06 -0.25 -0.04 1.64 1.42 3ii6X1 LEU 678 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 3ii6X1 LEU 678 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 3ii6X1 GLU 679 H 0.00 0.33 -0.17 -0.55 8.60 8.22 3ii6X1 GLU 679 HA 0.00 0.05 0.30 -0.75 4.29 3.89 3ii6X1 GLU 679 HB2 0.02 0.04 0.02 -0.04 2.09 2.13 3ii6X1 GLU 679 HB3 0.03 -0.02 0.07 -0.04 1.99 2.03 3ii6X1 GLU 679 HG2 0.03 -0.07 0.07 -0.04 2.34 2.33 3ii6X1 GLU 679 HG3 0.02 0.43 0.20 -0.04 2.34 2.96 3ii6X1 ASN 680 H -0.02 0.33 -0.62 -0.55 8.53 7.68 3ii6X1 ASN 680 HA -0.01 0.04 0.54 -0.75 4.76 4.57 3ii6X1 ASN 680 HB2 -0.05 0.27 0.26 -0.04 2.88 3.32 3ii6X1 ASN 680 HB3 -0.04 -0.07 -0.01 -0.04 2.79 2.62 3ii6X1 ASN 680 HD21 -0.01 -0.11 -0.08 -0.04 7.03 6.79 3ii6X1 ASN 680 HD22 -0.02 -0.06 -0.01 -0.04 7.74 7.61 3ii6X1 ARG 681 H -0.11 0.69 0.09 -0.55 8.46 8.58 3ii6X1 ARG 681 HA -0.30 0.03 0.51 -0.75 4.34 3.83 3ii6X1 ARG 681 HB2 -0.20 0.02 0.13 -0.04 1.90 1.80 3ii6X1 ARG 681 HB3 -1.42 -0.00 -0.06 -0.04 1.80 0.28 3ii6X1 ARG 681 HG2 -0.30 -0.03 0.03 -0.04 1.67 1.33 3ii6X1 ARG 681 HG3 -0.17 0.13 0.02 -0.04 1.67 1.61 3ii6X1 ARG 681 HD2 -0.15 -0.03 -0.05 -0.04 3.22 2.94 3ii6X1 ARG 681 HD3 -0.24 -0.02 -0.08 -0.04 3.22 2.83 3ii6X1 ILE 682 H 0.02 0.79 -0.05 -0.55 8.25 8.46 3ii6X1 ILE 682 HA 0.30 -0.02 0.34 -0.75 4.18 4.05 3ii6X1 ILE 682 HB -0.04 0.10 -0.04 -0.04 1.89 1.87 3ii6X1 ILE 682 HG12 -0.27 -0.06 -0.06 -0.04 1.49 1.07 3ii6X1 ILE 682 HG13 -0.00 0.26 0.01 -0.04 1.21 1.43 3ii6X1 ILE 682 HG23 -0.17 0.01 -0.31 -0.04 0.93 0.42 3ii6X1 ILE 682 HD13 -0.49 -0.03 -0.16 -0.04 0.88 0.15 3ii6X1 ALA 683 H -0.01 0.15 -1.21 -0.55 8.40 6.78 3ii6X1 ALA 683 HA 0.02 0.18 0.26 -0.75 4.34 4.05 3ii6X1 ALA 683 HB3 0.02 0.09 0.19 -0.04 1.41 1.66 3ii6X1 GLU 684 H -0.01 0.50 0.13 -0.55 8.60 8.67 3ii6X1 GLU 684 HA -0.01 0.16 0.89 -0.75 4.29 4.58 3ii6X1 GLU 684 HB2 -0.04 -0.22 0.26 -0.04 2.09 2.05 3ii6X1 GLU 684 HB3 -0.03 -0.01 0.16 -0.04 1.99 2.07 3ii6X1 GLU 684 HG2 -0.07 0.15 0.26 -0.04 2.34 2.64 3ii6X1 GLU 684 HG3 0.02 -0.00 -0.03 -0.04 2.34 2.29 3ii6X1 PHE 685 H 0.25 0.40 -0.64 -0.55 8.34 7.80 3ii6X1 PHE 685 HA -0.13 0.16 0.52 -0.75 4.62 4.42 3ii6X1 PHE 685 HB2 0.01 0.14 -0.02 -0.04 3.15 3.24 3ii6X1 PHE 685 HB3 -0.47 -0.21 0.01 -0.04 3.06 2.35 3ii6X1 PHE 685 HD2 -0.42 -0.09 -0.43 -0.04 7.28 6.31 3ii6X1 PHE 685 HE2 -0.22 0.01 -0.10 -0.04 7.38 7.03 3ii6X1 PHE 685 HZ -0.09 0.11 0.02 -0.04 7.32 7.32 3ii6X1 GLY 686 H 0.02 0.35 -0.20 -0.55 8.43 8.06 3ii6X1 GLY 686 HA2 -0.05 0.05 0.32 -0.51 4.01 3.83 3ii6X1 GLY 686 HA3 0.00 -0.03 0.56 -0.51 4.01 4.03 3ii6X1 GLY 687 H 0.04 0.30 0.02 -0.55 8.43 8.25 3ii6X1 GLY 687 HA2 -0.15 0.22 0.56 -0.51 4.01 4.14 3ii6X1 GLY 687 HA3 0.24 0.03 0.14 -0.51 4.01 3.90 3ii6X1 TYR 688 H -0.00 0.59 0.28 -0.55 8.29 8.60 3ii6X1 TYR 688 HA 0.13 0.16 1.06 -0.75 4.56 5.15 3ii6X1 TYR 688 HB2 0.08 -0.07 0.01 -0.04 3.06 3.03 3ii6X1 TYR 688 HB3 0.08 0.06 0.09 -0.04 2.98 3.16 3ii6X1 TYR 688 HD2 0.07 -0.01 -0.04 -0.04 7.15 7.13 3ii6X1 TYR 688 HE2 0.06 -0.05 0.03 -0.04 6.85 6.85 3ii6X1 ILE 689 H 0.22 0.12 0.21 -0.55 8.25 8.25 3ii6X1 ILE 689 HA 0.19 0.42 0.87 -0.75 4.18 4.90 3ii6X1 ILE 689 HB 0.11 0.02 0.12 -0.04 1.89 2.11 3ii6X1 ILE 689 HG12 0.11 -0.07 0.11 -0.04 1.49 1.59 3ii6X1 ILE 689 HG13 0.19 0.11 -0.01 -0.04 1.21 1.46 3ii6X1 ILE 689 HG23 0.08 -0.05 0.01 -0.04 0.93 0.93 3ii6X1 ILE 689 HD13 0.04 -0.02 0.00 -0.04 0.88 0.86 3ii6X1 VAL 690 H 0.09 0.43 0.16 -0.55 8.24 8.37 3ii6X1 VAL 690 HA 0.06 0.03 0.52 -0.75 4.13 3.98 3ii6X1 VAL 690 HB 0.09 -0.02 -0.52 -0.04 2.12 1.63 3ii6X1 VAL 690 HG13 0.03 0.03 -0.35 -0.04 0.97 0.63 3ii6X1 VAL 690 HG23 0.05 0.01 -0.03 -0.04 0.95 0.94 3ii6X1 GLN 691 H 0.03 0.12 0.11 -0.55 8.47 8.19 3ii6X1 GLN 691 HA 0.03 0.17 0.61 -0.75 4.36 4.41 3ii6X1 GLN 691 HB2 0.02 -0.01 0.13 -0.04 2.15 2.26 3ii6X1 GLN 691 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 3ii6X1 GLN 691 HG2 0.03 -0.01 -0.06 -0.04 2.40 2.32 3ii6X1 GLN 691 HG3 0.02 -0.00 0.02 -0.04 2.39 2.39 3ii6X1 GLN 691 HE21 0.02 0.05 0.17 -0.04 6.97 7.17 3ii6X1 GLN 691 HE22 0.02 0.01 0.29 -0.04 7.69 7.97 3ii6X1 ASN 692 H 0.01 0.13 0.06 -0.55 8.53 8.19 3ii6X1 ASN 692 HA -0.01 0.21 0.79 -0.75 4.76 5.00 3ii6X1 ASN 692 HB2 0.00 0.10 -0.07 -0.04 2.88 2.87 3ii6X1 ASN 692 HB3 0.00 0.01 0.08 -0.04 2.79 2.84 3ii6X1 ASN 692 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 3ii6X1 ASN 692 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 3ii6X1 PRO 693 HA -0.13 0.03 0.40 -0.51 4.44 4.23 3ii6X1 PRO 693 HB2 -0.73 0.06 -0.30 -0.04 2.28 1.27 3ii6X1 PRO 693 HB3 -0.75 0.02 -0.05 -0.04 2.02 1.21 3ii6X1 PRO 693 HG2 -0.10 0.04 0.01 -0.04 2.03 1.94 3ii6X1 PRO 693 HG3 -0.19 0.04 -0.04 -0.04 2.03 1.80 3ii6X1 PRO 693 HD2 -0.04 0.11 0.22 -0.04 3.68 3.93 3ii6X1 PRO 693 HD3 -0.06 0.15 -0.05 -0.04 3.65 3.65 3ii6X1 GLY 694 H -0.05 0.25 0.18 -0.55 8.43 8.26 3ii6X1 GLY 694 HA2 0.09 0.17 0.64 -0.51 4.01 4.40 3ii6X1 GLY 694 HA3 0.04 0.05 0.04 -0.51 4.01 3.63 3ii6X1 PRO 695 HA 0.08 0.13 0.21 -0.51 4.44 4.34 3ii6X1 PRO 695 HB2 0.03 0.06 0.05 -0.04 2.28 2.37 3ii6X1 PRO 695 HB3 0.03 0.03 0.13 -0.04 2.02 2.17 3ii6X1 PRO 695 HG2 0.03 0.05 0.05 -0.04 2.03 2.11 3ii6X1 PRO 695 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 3ii6X1 PRO 695 HD2 0.04 0.10 0.11 -0.04 3.68 3.89 3ii6X1 PRO 695 HD3 0.05 0.13 0.19 -0.04 3.65 3.99 3ii6X1 ASP 696 H 0.06 -0.05 -0.50 -0.55 8.40 7.37 3ii6X1 ASP 696 HA 0.04 0.26 0.86 -0.75 4.63 5.05 3ii6X1 ASP 696 HB2 0.04 -0.05 -0.06 -0.04 2.71 2.60 3ii6X1 ASP 696 HB3 0.04 0.04 0.11 -0.04 2.70 2.85 3ii6X1 THR 697 H 0.07 0.38 0.02 -0.55 8.28 8.20 3ii6X1 THR 697 HA 0.03 0.23 0.93 -0.75 4.39 4.83 3ii6X1 THR 697 HB 0.02 0.01 -0.13 -0.04 4.32 4.17 3ii6X1 THR 697 HG23 -0.01 0.01 0.04 -0.04 1.22 1.21 3ii6X1 TYR 698 H 0.00 0.78 0.38 -0.55 8.29 8.90 3ii6X1 TYR 698 HA -0.03 0.07 0.26 -0.75 4.56 4.11 3ii6X1 TYR 698 HB2 -0.24 -0.05 0.16 -0.04 3.06 2.89 3ii6X1 TYR 698 HB3 -0.46 0.04 0.18 -0.04 2.98 2.70 3ii6X1 TYR 698 HD2 0.02 -0.00 -0.09 -0.04 7.15 7.04 3ii6X1 TYR 698 HE2 -0.17 -0.02 -0.07 -0.04 6.85 6.55 3ii6X1 CYS 699 H 0.12 0.21 0.19 -0.55 8.50 8.48 3ii6X1 CYS 699 HA 0.14 0.12 0.56 -0.75 4.58 4.64 3ii6X1 CYS 699 HB2 0.07 0.06 0.06 -0.04 2.97 3.12 3ii6X1 CYS 699 HB3 0.45 0.10 -0.21 -0.04 2.97 3.27 3ii6X1 VAL 700 H 0.08 0.44 0.38 -0.55 8.24 8.59 3ii6X1 VAL 700 HA 0.12 0.40 1.16 -0.75 4.13 5.05 3ii6X1 VAL 700 HB 0.03 -0.01 0.09 -0.04 2.12 2.19 3ii6X1 VAL 700 HG13 0.00 0.01 -0.12 -0.04 0.97 0.83 3ii6X1 VAL 700 HG23 0.04 -0.04 -0.16 -0.04 0.95 0.75 3ii6X1 ILE 701 H 0.09 0.59 0.52 -0.55 8.25 8.90 3ii6X1 ILE 701 HA 0.07 0.34 0.94 -0.75 4.18 4.78 3ii6X1 ILE 701 HB 0.05 -0.07 0.09 -0.04 1.89 1.92 3ii6X1 ILE 701 HG12 0.20 0.05 -0.23 -0.04 1.49 1.47 3ii6X1 ILE 701 HG13 0.02 -0.01 -0.14 -0.04 1.21 1.03 3ii6X1 ILE 701 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 3ii6X1 ILE 701 HD13 0.36 0.04 -0.30 -0.04 0.88 0.94 3ii6X1 ALA 702 H 0.03 0.36 0.09 -0.55 8.40 8.33 3ii6X1 ALA 702 HA 0.02 -0.03 0.24 -0.75 4.34 3.82 3ii6X1 ALA 702 HB3 0.02 0.03 -0.06 -0.04 1.41 1.36 3ii6X1 GLY 703 H 0.01 0.29 -0.53 -0.55 8.43 7.66 3ii6X1 GLY 703 HA2 0.01 0.08 0.53 -0.51 4.01 4.12 3ii6X1 GLY 703 HA3 0.01 -0.07 0.17 -0.51 4.01 3.61 3ii6X1 SER 704 H 0.01 0.09 -0.15 -0.55 8.46 7.87 3ii6X1 SER 704 HA 0.01 0.16 0.67 -0.75 4.49 4.58 3ii6X1 SER 704 HB2 0.01 -0.08 -0.01 -0.04 3.95 3.82 3ii6X1 SER 704 HB3 0.01 0.06 0.00 -0.04 3.93 3.96 3ii6X1 GLU 705 H 0.00 0.13 0.10 -0.55 8.60 8.29 3ii6X1 GLU 705 HA 0.00 0.03 0.41 -0.75 4.29 3.97 3ii6X1 GLU 705 HB2 0.00 0.01 0.12 -0.04 2.09 2.18 3ii6X1 GLU 705 HB3 0.00 -0.01 0.02 -0.04 1.99 1.97 3ii6X1 GLU 705 HG2 0.00 0.03 0.03 -0.04 2.34 2.37 3ii6X1 GLU 705 HG3 0.00 0.01 0.05 -0.04 2.34 2.35 3ii6X1 ASN 706 H -0.00 0.11 0.19 -0.55 8.53 8.28 3ii6X1 ASN 706 HA 0.00 0.12 0.33 -0.75 4.76 4.46 3ii6X1 ASN 706 HB2 0.00 0.05 0.24 -0.04 2.88 3.13 3ii6X1 ASN 706 HB3 0.00 0.25 -0.45 -0.04 2.79 2.55 3ii6X1 ASN 706 HD21 0.01 0.04 0.04 -0.04 7.03 7.07 3ii6X1 ASN 706 HD22 0.01 0.09 0.03 -0.04 7.74 7.83 3ii6X1 ILE 707 H 0.00 0.22 0.16 -0.55 8.25 8.08 3ii6X1 ILE 707 HA -0.00 0.13 0.25 -0.75 4.18 3.81 3ii6X1 ILE 707 HB 0.00 0.01 0.15 -0.04 1.89 2.01 3ii6X1 ILE 707 HG12 0.00 -0.00 0.02 -0.04 1.49 1.47 3ii6X1 ILE 707 HG13 0.00 0.06 0.01 -0.04 1.21 1.25 3ii6X1 ILE 707 HG23 0.00 0.02 -0.05 -0.04 0.93 0.86 3ii6X1 ILE 707 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.73 3ii6X1 ARG 708 H 0.00 0.13 0.07 -0.55 8.46 8.12 3ii6X1 ARG 708 HA 0.01 0.14 0.48 -0.75 4.34 4.21 3ii6X1 ARG 708 HB2 0.01 0.04 0.05 -0.04 1.90 1.96 3ii6X1 ARG 708 HB3 0.01 0.09 0.13 -0.04 1.80 1.99 3ii6X1 ARG 708 HG2 0.01 -0.02 0.11 -0.04 1.67 1.73 3ii6X1 ARG 708 HG3 0.01 -0.09 0.14 -0.04 1.67 1.69 3ii6X1 ARG 708 HD2 0.01 0.02 0.10 -0.04 3.22 3.31 3ii6X1 ARG 708 HD3 0.01 0.07 0.09 -0.04 3.22 3.35 3ii6X1 VAL 709 H 0.00 -0.01 -0.68 -0.55 8.24 7.01 3ii6X1 VAL 709 HA 0.00 0.09 -0.05 -0.75 4.13 3.42 3ii6X1 VAL 709 HB 0.00 -0.10 0.05 -0.04 2.12 2.03 3ii6X1 VAL 709 HG13 0.00 0.05 -0.20 -0.04 0.97 0.78 3ii6X1 VAL 709 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 3ii6X1 LYS 710 H -0.01 0.37 0.16 -0.55 8.42 8.39 3ii6X1 LYS 710 HA -0.03 0.04 0.49 -0.75 4.32 4.06 3ii6X1 LYS 710 HB2 -0.01 0.11 0.20 -0.04 1.87 2.13 3ii6X1 LYS 710 HB3 -0.01 -0.00 0.04 -0.04 1.79 1.78 3ii6X1 LYS 710 HG2 -0.01 -0.31 0.33 -0.04 1.46 1.44 3ii6X1 LYS 710 HG3 -0.00 -0.05 0.06 -0.04 1.46 1.43 3ii6X1 LYS 710 HD2 -0.00 -0.05 0.07 -0.04 1.69 1.67 3ii6X1 LYS 710 HD3 -0.01 0.07 0.05 -0.04 1.68 1.75 3ii6X1 LYS 710 HE2 -0.02 0.08 0.06 -0.04 2.99 3.06 3ii6X1 LYS 710 HE3 -0.01 -0.10 -0.01 -0.04 2.99 2.83 3ii6X1 ASN 711 H -0.01 0.43 -0.34 -0.55 8.53 8.07 3ii6X1 ASN 711 HA -0.02 0.06 0.63 -0.75 4.76 4.68 3ii6X1 ASN 711 HB2 -0.00 -0.05 0.09 -0.04 2.88 2.88 3ii6X1 ASN 711 HB3 -0.00 0.13 0.15 -0.04 2.79 3.03 3ii6X1 ASN 711 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.93 3ii6X1 ASN 711 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.67 3ii6X1 ILE 712 H -0.00 0.58 0.07 -0.55 8.25 8.35 3ii6X1 ILE 712 HA 0.04 -0.07 0.46 -0.75 4.18 3.85 3ii6X1 ILE 712 HB 0.02 0.03 0.12 -0.04 1.89 2.01 3ii6X1 ILE 712 HG12 0.02 0.02 0.06 -0.04 1.49 1.55 3ii6X1 ILE 712 HG13 0.01 -0.07 -0.02 -0.04 1.21 1.09 3ii6X1 ILE 712 HG23 0.09 -0.03 -0.18 -0.04 0.93 0.76 3ii6X1 ILE 712 HD13 0.10 -0.02 -0.00 -0.04 0.88 0.93 3ii6X1 ILE 713 H -0.06 0.65 -0.09 -0.55 8.25 8.20 3ii6X1 ILE 713 HA -0.31 0.04 0.41 -0.75 4.18 3.57 3ii6X1 ILE 713 HB -0.13 0.09 0.07 -0.04 1.89 1.87 3ii6X1 ILE 713 HG12 -0.11 -0.04 -0.08 -0.04 1.49 1.22 3ii6X1 ILE 713 HG13 -0.06 0.17 -0.10 -0.04 1.21 1.18 3ii6X1 ILE 713 HG23 -0.44 -0.02 -0.18 -0.04 0.93 0.25 3ii6X1 ILE 713 HD13 -0.02 -0.03 -0.14 -0.04 0.88 0.65 3ii6X1 LEU 714 H -0.07 0.21 -0.23 -0.55 8.37 7.73 3ii6X1 LEU 714 HA -0.06 -0.03 0.44 -0.75 4.35 3.94 3ii6X1 LEU 714 HB2 -0.04 -0.03 0.14 -0.04 1.64 1.67 3ii6X1 LEU 714 HB3 -0.03 0.13 0.24 -0.04 1.64 1.93 3ii6X1 LEU 714 HG -0.02 -0.03 0.02 -0.04 1.64 1.57 3ii6X1 LEU 714 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.85 3ii6X1 LEU 714 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 3ii6X1 SER 715 H -0.02 0.33 -0.11 -0.55 8.46 8.11 3ii6X1 SER 715 HA -0.01 0.08 0.74 -0.75 4.49 4.55 3ii6X1 SER 715 HB2 0.02 -0.12 0.05 -0.04 3.95 3.86 3ii6X1 SER 715 HB3 0.00 -0.06 0.13 -0.04 3.93 3.97 3ii6X1 ASN 716 H -0.01 0.08 -0.00 -0.55 8.53 8.05 3ii6X1 ASN 716 HA 0.08 0.45 1.11 -0.75 4.76 5.64 3ii6X1 ASN 716 HB2 0.03 -0.02 -0.05 -0.04 2.88 2.81 3ii6X1 ASN 716 HB3 0.03 -0.10 0.24 -0.04 2.79 2.91 3ii6X1 ASN 716 HD21 0.24 -0.06 -0.04 -0.04 7.03 7.12 3ii6X1 ASN 716 HD22 0.05 0.12 -0.19 -0.04 7.74 7.68 3ii6X1 LYS 717 H -0.06 0.17 -0.18 -0.55 8.42 7.80 3ii6X1 LYS 717 HA -0.17 0.19 0.88 -0.75 4.32 4.46 3ii6X1 LYS 717 HB2 -0.16 0.00 0.08 -0.04 1.87 1.75 3ii6X1 LYS 717 HB3 -0.17 -0.03 0.07 -0.04 1.79 1.63 3ii6X1 LYS 717 HG2 -0.86 -0.03 -0.16 -0.04 1.46 0.37 3ii6X1 LYS 717 HG3 -0.96 0.06 -0.20 -0.04 1.46 0.32 3ii6X1 LYS 717 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 3ii6X1 LYS 717 HD3 0.10 -0.08 -0.23 -0.04 1.68 1.43 3ii6X1 LYS 717 HE2 -0.07 -0.02 0.02 -0.04 2.99 2.88 3ii6X1 LYS 717 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 3ii6X1 HIS 718 H -0.05 0.24 -0.13 -0.55 8.41 7.92 3ii6X1 HIS 718 HA 0.03 0.28 0.80 -0.75 4.63 4.99 3ii6X1 HIS 718 HB2 0.04 -0.00 -0.37 -0.04 3.26 2.89 3ii6X1 HIS 718 HB3 0.04 -0.04 -0.12 -0.04 3.20 3.04 3ii6X1 HIS 718 HD2 0.02 0.04 -0.12 -0.04 6.97 6.87 3ii6X1 HIS 718 HE1 0.02 0.08 -0.19 -0.04 7.75 7.61 3ii6X1 ASP 719 H 0.17 0.37 0.21 -0.55 8.40 8.60 3ii6X1 ASP 719 HA -0.00 0.21 0.28 -0.75 4.63 4.37 3ii6X1 ASP 719 HB2 -0.00 -0.07 -0.08 -0.04 2.71 2.51 3ii6X1 ASP 719 HB3 0.07 0.08 0.24 -0.04 2.70 3.04 3ii6X1 VAL 720 H -0.05 0.61 0.42 -0.55 8.24 8.66 3ii6X1 VAL 720 HA 0.00 0.21 0.93 -0.75 4.13 4.52 3ii6X1 VAL 720 HB 0.06 -0.07 0.12 -0.04 2.12 2.19 3ii6X1 VAL 720 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 3ii6X1 VAL 720 HG23 0.10 0.02 -0.22 -0.04 0.95 0.80 3ii6X1 VAL 721 H -0.02 0.47 0.41 -0.55 8.24 8.55 3ii6X1 VAL 721 HA -0.22 0.14 0.84 -0.75 4.13 4.14 3ii6X1 VAL 721 HB -0.08 0.03 0.01 -0.04 2.12 2.04 3ii6X1 VAL 721 HG13 -0.25 0.03 -0.08 -0.04 0.97 0.63 3ii6X1 VAL 721 HG23 -1.01 -0.00 -0.26 -0.04 0.95 -0.36 3ii6X1 LYS 722 H 0.00 0.91 0.41 -0.55 8.42 9.18 3ii6X1 LYS 722 HA 0.03 0.31 1.34 -0.75 4.32 5.25 3ii6X1 LYS 722 HB2 0.05 -0.02 0.22 -0.04 1.87 2.08 3ii6X1 LYS 722 HB3 0.03 0.08 0.08 -0.04 1.79 1.94 3ii6X1 LYS 722 HG2 0.17 0.08 0.22 -0.04 1.46 1.89 3ii6X1 LYS 722 HG3 0.15 -0.17 0.08 -0.04 1.46 1.48 3ii6X1 LYS 722 HD2 0.05 -0.05 0.03 -0.04 1.69 1.68 3ii6X1 LYS 722 HD3 0.03 0.01 -0.10 -0.04 1.68 1.58 3ii6X1 LYS 722 HE2 0.05 0.65 0.21 -0.04 2.99 3.87 3ii6X1 LYS 722 HE3 0.03 -0.11 0.03 -0.04 2.99 2.90 3ii6X1 PRO 723 HA -0.05 0.04 0.52 -0.51 4.44 4.45 3ii6X1 PRO 723 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.28 3ii6X1 PRO 723 HB3 -0.02 0.05 0.02 -0.04 2.02 2.03 3ii6X1 PRO 723 HG2 0.01 0.05 -0.01 -0.04 2.03 2.04 3ii6X1 PRO 723 HG3 0.01 0.00 -0.02 -0.04 2.03 1.98 3ii6X1 PRO 723 HD2 0.02 0.19 0.19 -0.04 3.68 4.04 3ii6X1 PRO 723 HD3 0.02 0.14 0.10 -0.04 3.65 3.88 3ii6X1 ALA 724 H 0.03 0.17 -0.30 -0.55 8.40 7.75 3ii6X1 ALA 724 HA -0.04 0.06 0.47 -0.75 4.34 4.08 3ii6X1 ALA 724 HB3 0.13 0.04 0.03 -0.04 1.41 1.57 3ii6X1 TRP 725 H -0.05 0.48 -0.22 -0.55 7.97 7.64 3ii6X1 TRP 725 HA -1.28 0.08 0.50 -0.75 4.62 3.17 3ii6X1 TRP 725 HB2 -1.18 -0.04 0.09 -0.04 3.23 2.06 3ii6X1 TRP 725 HB3 -0.39 0.16 0.10 -0.04 3.23 3.07 3ii6X1 TRP 725 HD1 -0.46 -0.03 -0.06 -0.04 7.22 6.63 3ii6X1 TRP 725 HE1 0.27 0.68 -0.07 -0.04 10.20 11.04 3ii6X1 TRP 725 HE3 -0.07 -0.00 -0.15 -0.04 7.59 7.32 3ii6X1 TRP 725 HZ2 -0.02 0.06 -0.17 -0.04 7.44 7.26 3ii6X1 TRP 725 HZ3 0.34 -0.02 -0.17 -0.04 7.13 7.24 3ii6X1 TRP 725 HH2 0.15 0.02 -0.15 -0.04 7.19 7.17 3ii6X1 LEU 726 H -0.36 0.25 -0.21 -0.55 8.37 7.51 3ii6X1 LEU 726 HA -1.36 0.06 0.16 -0.75 4.35 2.46 3ii6X1 LEU 726 HB2 -0.59 0.13 0.08 -0.04 1.64 1.21 3ii6X1 LEU 726 HB3 -1.52 -0.02 -0.04 -0.04 1.64 0.02 3ii6X1 LEU 726 HG -0.27 -0.00 -0.05 -0.04 1.64 1.28 3ii6X1 LEU 726 HD13 -0.23 -0.01 -0.07 -0.04 0.93 0.58 3ii6X1 LEU 726 HD23 -0.92 0.01 -0.11 -0.04 0.89 -0.17 3ii6X1 LEU 727 H -0.41 0.24 -0.53 -0.55 8.37 7.12 3ii6X1 LEU 727 HA -0.34 0.05 0.27 -0.75 4.35 3.58 3ii6X1 LEU 727 HB2 -0.12 0.06 0.07 -0.04 1.64 1.61 3ii6X1 LEU 727 HB3 -0.07 -0.02 0.01 -0.04 1.64 1.52 3ii6X1 LEU 727 HG -0.10 0.11 -0.04 -0.04 1.64 1.58 3ii6X1 LEU 727 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 3ii6X1 LEU 727 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 3ii6X1 GLU 728 H -0.30 0.56 -0.15 -0.55 8.60 8.17 3ii6X1 GLU 728 HA -0.07 0.06 0.82 -0.75 4.29 4.35 3ii6X1 GLU 728 HB2 -0.16 0.23 0.19 -0.04 2.09 2.31 3ii6X1 GLU 728 HB3 -0.02 -0.02 -0.15 -0.04 1.99 1.75 3ii6X1 GLU 728 HG2 0.06 -0.03 0.05 -0.04 2.34 2.37 3ii6X1 GLU 728 HG3 0.21 0.01 -0.01 -0.04 2.34 2.51 3ii6X1 CYS 729 H -0.59 0.46 -0.02 -0.55 8.50 7.80 3ii6X1 CYS 729 HA -0.22 0.16 0.69 -0.75 4.58 4.45 3ii6X1 CYS 729 HB2 -0.91 0.09 0.15 -0.04 2.97 2.26 3ii6X1 CYS 729 HB3 -0.61 -0.01 -0.04 -0.04 2.97 2.27 3ii6X1 PHE 730 H -0.59 0.72 -0.04 -0.55 8.34 7.87 3ii6X1 PHE 730 HA -0.77 0.03 0.33 -0.75 4.62 3.45 3ii6X1 PHE 730 HB2 -0.30 -0.01 0.13 -0.04 3.15 2.92 3ii6X1 PHE 730 HB3 -0.33 -0.03 -0.04 -0.04 3.06 2.62 3ii6X1 PHE 730 HD2 -1.08 -0.02 -0.14 -0.04 7.28 6.00 3ii6X1 PHE 730 HE2 -0.34 -0.02 -0.17 -0.04 7.38 6.81 3ii6X1 PHE 730 HZ -0.26 -0.04 -0.22 -0.04 7.32 6.76 3ii6X1 LYS 731 H -0.04 0.55 -0.07 -0.55 8.42 8.30 3ii6X1 LYS 731 HA 0.03 0.01 0.53 -0.75 4.32 4.13 3ii6X1 LYS 731 HB2 -0.00 -0.02 0.19 -0.04 1.87 1.99 3ii6X1 LYS 731 HB3 -0.02 0.03 0.27 -0.04 1.79 2.02 3ii6X1 LYS 731 HG2 0.01 -0.01 -0.18 -0.04 1.46 1.25 3ii6X1 LYS 731 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 3ii6X1 LYS 731 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 3ii6X1 LYS 731 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3ii6X1 LYS 731 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 3ii6X1 LYS 731 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 3ii6X1 THR 732 H -0.02 0.83 -0.12 -0.55 8.28 8.42 3ii6X1 THR 732 HA 0.03 0.06 0.56 -0.75 4.39 4.29 3ii6X1 THR 732 HB 0.05 -0.07 0.09 -0.04 4.32 4.34 3ii6X1 THR 732 HG23 0.04 -0.02 -0.01 -0.04 1.22 1.19 3ii6X1 LYS 733 H 0.07 0.38 -0.54 -0.55 8.42 7.77 3ii6X1 LYS 733 HA 0.22 0.10 0.32 -0.75 4.32 4.21 3ii6X1 LYS 733 HB2 0.02 0.02 0.26 -0.04 1.87 2.13 3ii6X1 LYS 733 HB3 -0.02 -0.12 0.27 -0.04 1.79 1.87 3ii6X1 LYS 733 HG2 0.08 -0.02 0.11 -0.04 1.46 1.59 3ii6X1 LYS 733 HG3 0.12 0.18 0.05 -0.04 1.46 1.76 3ii6X1 LYS 733 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 3ii6X1 LYS 733 HD3 0.00 -0.04 0.02 -0.04 1.68 1.63 3ii6X1 LYS 733 HE2 -0.07 -0.08 0.10 -0.04 2.99 2.90 3ii6X1 LYS 733 HE3 -0.16 0.09 0.15 -0.04 2.99 3.02 3ii6X1 SER 734 H 0.01 0.26 -0.04 -0.55 8.46 8.14 3ii6X1 SER 734 HA 0.07 0.14 0.72 -0.75 4.49 4.67 3ii6X1 SER 734 HB2 0.09 -0.02 0.02 -0.04 3.95 4.00 3ii6X1 SER 734 HB3 0.06 0.17 -0.31 -0.04 3.93 3.81 3ii6X1 PHE 735 H 0.26 0.19 0.02 -0.55 8.34 8.25 3ii6X1 PHE 735 HA 0.16 0.14 0.62 -0.75 4.62 4.78 3ii6X1 PHE 735 HB2 0.11 0.01 0.02 -0.04 3.15 3.26 3ii6X1 PHE 735 HB3 0.13 -0.02 0.17 -0.04 3.06 3.30 3ii6X1 PHE 735 HD2 0.33 0.14 -0.27 -0.04 7.28 7.44 3ii6X1 PHE 735 HE2 0.19 0.01 -0.12 -0.04 7.38 7.42 3ii6X1 PHE 735 HZ -0.44 -0.03 -0.10 -0.04 7.32 6.71 3ii6X1 VAL 736 H 0.17 0.32 -0.27 -0.55 8.24 7.91 3ii6X1 VAL 736 HA 0.34 0.04 0.30 -0.75 4.13 4.04 3ii6X1 VAL 736 HB 0.27 -0.05 0.02 -0.04 2.12 2.33 3ii6X1 VAL 736 HG13 0.53 0.03 -0.18 -0.04 0.97 1.30 3ii6X1 VAL 736 HG23 0.12 0.00 -0.17 -0.04 0.95 0.86 3ii6X1 PRO 737 HA 0.32 0.02 0.46 -0.51 4.44 4.74 3ii6X1 PRO 737 HB2 0.27 0.00 0.01 -0.04 2.28 2.51 3ii6X1 PRO 737 HB3 0.22 0.01 0.11 -0.04 2.02 2.31 3ii6X1 PRO 737 HG2 0.17 -0.01 0.05 -0.04 2.03 2.20 3ii6X1 PRO 737 HG3 0.18 0.08 0.08 -0.04 2.03 2.32 3ii6X1 PRO 737 HD2 0.27 0.03 0.14 -0.04 3.68 4.07 3ii6X1 PRO 737 HD3 0.27 0.16 0.12 -0.04 3.65 4.16 3ii6X1 TRP 738 H 0.37 0.07 0.13 -0.55 7.97 7.99 3ii6X1 TRP 738 HA 0.09 0.07 0.42 -0.75 4.62 4.45 3ii6X1 TRP 738 HB2 0.17 -0.02 0.05 -0.04 3.23 3.39 3ii6X1 TRP 738 HB3 0.16 -0.00 -0.13 -0.04 3.23 3.21 3ii6X1 TRP 738 HD1 -1.13 0.11 -0.13 -0.04 7.22 6.03 3ii6X1 TRP 738 HE1 -2.18 0.00 -0.12 -0.04 10.20 7.85 3ii6X1 TRP 738 HE3 -0.08 -0.02 -0.08 -0.04 7.59 7.36 3ii6X1 TRP 738 HZ2 -0.26 -0.02 -0.16 -0.04 7.44 6.97 3ii6X1 TRP 738 HZ3 -0.23 -0.04 -0.03 -0.04 7.13 6.79 3ii6X1 TRP 738 HH2 -0.40 0.18 0.01 -0.04 7.19 6.93 3ii6X1 GLN 739 H 0.28 0.30 0.16 -0.55 8.47 8.66 3ii6X1 GLN 739 HA -0.14 0.18 0.62 -0.75 4.36 4.26 3ii6X1 GLN 739 HB2 -0.36 -0.06 -0.00 -0.04 2.15 1.69 3ii6X1 GLN 739 HB3 -0.27 -0.04 0.00 -0.04 2.02 1.67 3ii6X1 GLN 739 HG2 0.01 -0.03 -0.07 -0.04 2.40 2.28 3ii6X1 GLN 739 HG3 0.16 0.17 -0.43 -0.04 2.39 2.24 3ii6X1 GLN 739 HE21 0.33 -0.07 -0.09 -0.04 6.97 7.09 3ii6X1 GLN 739 HE22 0.31 0.13 -0.16 -0.04 7.69 7.93 3ii6X1 PRO 740 HA -0.40 0.07 0.38 -0.51 4.44 3.98 3ii6X1 PRO 740 HB2 -0.41 0.05 0.05 -0.04 2.28 1.93 3ii6X1 PRO 740 HB3 -0.43 0.10 -0.04 -0.04 2.02 1.61 3ii6X1 PRO 740 HG2 -1.20 0.11 0.10 -0.04 2.03 1.00 3ii6X1 PRO 740 HG3 -1.25 0.08 0.06 -0.04 2.03 0.89 3ii6X1 PRO 740 HD2 -0.63 0.10 0.18 -0.04 3.68 3.28 3ii6X1 PRO 740 HD3 -0.99 0.18 0.17 -0.04 3.65 2.96 3ii6X1 ARG 741 H -0.37 0.08 -0.31 -0.55 8.46 7.31 3ii6X1 ARG 741 HA -0.18 0.13 0.15 -0.75 4.34 3.69 3ii6X1 ARG 741 HB2 -0.30 0.01 -0.05 -0.04 1.90 1.52 3ii6X1 ARG 741 HB3 -0.22 0.04 0.02 -0.04 1.80 1.60 3ii6X1 ARG 741 HG2 -0.39 -0.03 -0.04 -0.04 1.67 1.17 3ii6X1 ARG 741 HG3 -0.99 -0.01 -0.11 -0.04 1.67 0.52 3ii6X1 ARG 741 HD2 -0.31 0.01 -0.08 -0.04 3.22 2.80 3ii6X1 ARG 741 HD3 -0.22 -0.01 -0.04 -0.04 3.22 2.91 3ii6X1 PHE 742 H -0.30 0.45 -0.49 -0.55 8.34 7.45 3ii6X1 PHE 742 HA -0.04 -0.02 0.71 -0.75 4.62 4.51 3ii6X1 PHE 742 HB2 -0.21 0.10 0.11 -0.04 3.15 3.12 3ii6X1 PHE 742 HB3 -0.18 -0.11 0.11 -0.04 3.06 2.84 3ii6X1 PHE 742 HD2 0.09 -0.04 -0.03 -0.04 7.28 7.26 3ii6X1 PHE 742 HE2 0.21 0.06 -0.17 -0.04 7.38 7.44 3ii6X1 PHE 742 HZ 0.15 0.01 -0.10 -0.04 7.32 7.34 3ii6X1 MET 743 H -0.12 1.18 0.14 -0.55 8.47 9.13 3ii6X1 MET 743 HA -0.22 0.00 0.38 -0.75 4.52 3.93 3ii6X1 MET 743 HB2 -0.12 0.05 0.02 -0.04 2.15 2.06 3ii6X1 MET 743 HB3 -0.16 -0.03 -0.14 -0.04 2.03 1.65 3ii6X1 MET 743 HG2 -0.16 0.05 -0.02 -0.04 2.63 2.46 3ii6X1 MET 743 HG3 0.02 -0.02 -0.15 -0.04 2.56 2.37 3ii6X1 MET 743 HE3 -0.88 0.02 -0.14 -0.04 2.10 1.06 3ii6X1 ILE 744 H -0.09 0.27 0.39 -0.55 8.25 8.27 3ii6X1 ILE 744 HA -0.01 0.30 1.21 -0.75 4.18 4.93 3ii6X1 ILE 744 HB 0.02 -0.04 0.05 -0.04 1.89 1.87 3ii6X1 ILE 744 HG12 -0.02 -0.02 -0.42 -0.04 1.49 0.99 3ii6X1 ILE 744 HG13 0.01 -0.09 -0.17 -0.04 1.21 0.92 3ii6X1 ILE 744 HG23 0.00 0.01 -0.13 -0.04 0.93 0.78 3ii6X1 ILE 744 HD13 0.01 0.02 -0.14 -0.04 0.88 0.73 3ii6X1 HIS 745 H -0.03 0.44 0.24 -0.55 8.41 8.51 3ii6X1 HIS 745 HA -0.03 0.21 0.79 -0.75 4.63 4.85 3ii6X1 HIS 745 HB2 -0.02 0.06 -0.21 -0.04 3.26 3.06 3ii6X1 HIS 745 HB3 -0.02 -0.11 -0.00 -0.04 3.20 3.02 3ii6X1 HIS 745 HD2 -0.01 0.02 0.01 -0.04 6.97 6.93 3ii6X1 HIS 745 HE1 -0.01 -0.02 -0.15 -0.04 7.75 7.54 3ii6X1 MET 746 H -0.68 0.24 0.04 -0.55 8.47 7.52 3ii6X1 MET 746 HA -0.27 0.13 1.12 -0.75 4.52 4.74 3ii6X1 MET 746 HB2 -0.13 0.02 0.07 -0.04 2.15 2.07 3ii6X1 MET 746 HB3 -0.08 -0.01 -0.07 -0.04 2.03 1.83 3ii6X1 MET 746 HG2 -0.08 0.02 -0.19 -0.04 2.63 2.33 3ii6X1 MET 746 HG3 -0.11 -0.04 -0.42 -0.04 2.56 1.95 3ii6X1 MET 746 HE3 0.05 0.02 -0.10 -0.04 2.10 2.03 3ii6X1 CYS 747 H -0.13 0.20 -0.27 -0.55 8.50 7.76 3ii6X1 CYS 747 HA 0.01 0.24 0.43 -0.75 4.58 4.50 3ii6X1 CYS 747 HB2 -0.02 0.16 -0.33 -0.04 2.97 2.74 3ii6X1 CYS 747 HB3 -0.03 -0.10 -0.07 -0.04 2.97 2.73 3ii6X1 PRO 748 HA -0.01 0.13 0.23 -0.51 4.44 4.28 3ii6X1 PRO 748 HB2 -0.01 -0.01 0.09 -0.04 2.28 2.30 3ii6X1 PRO 748 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 3ii6X1 PRO 748 HG2 -0.00 0.05 0.12 -0.04 2.03 2.16 3ii6X1 PRO 748 HG3 0.01 0.07 0.14 -0.04 2.03 2.21 3ii6X1 PRO 748 HD2 -0.03 0.09 0.19 -0.04 3.68 3.90 3ii6X1 PRO 748 HD3 0.00 0.28 0.30 -0.04 3.65 4.19 3ii6X1 SER 749 H -0.03 0.19 -0.09 -0.55 8.46 7.99 3ii6X1 SER 749 HA -0.02 0.10 0.40 -0.75 4.49 4.22 3ii6X1 SER 749 HB2 -0.04 0.03 0.08 -0.04 3.95 3.98 3ii6X1 SER 749 HB3 -0.05 0.01 0.03 -0.04 3.93 3.89 3ii6X1 THR 750 H -0.04 0.24 -0.32 -0.55 8.28 7.62 3ii6X1 THR 750 HA -0.07 0.12 0.70 -0.75 4.39 4.38 3ii6X1 THR 750 HB -0.06 0.03 0.03 -0.04 4.32 4.28 3ii6X1 THR 750 HG23 0.01 0.04 -0.03 -0.04 1.22 1.20 3ii6X1 LYS 751 H -0.02 0.61 -0.08 -0.55 8.42 8.37 3ii6X1 LYS 751 HA 0.08 0.03 0.34 -0.75 4.32 4.01 3ii6X1 LYS 751 HB2 -0.02 0.08 -0.04 -0.04 1.87 1.85 3ii6X1 LYS 751 HB3 0.01 0.01 -0.12 -0.04 1.79 1.65 3ii6X1 LYS 751 HG2 -0.07 -0.09 0.06 -0.04 1.46 1.32 3ii6X1 LYS 751 HG3 -0.05 0.09 -0.00 -0.04 1.46 1.46 3ii6X1 LYS 751 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 3ii6X1 LYS 751 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 3ii6X1 LYS 751 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 3ii6X1 LYS 751 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 3ii6X1 GLU 752 H 0.04 0.08 -0.80 -0.55 8.60 7.37 3ii6X1 GLU 752 HA 0.06 0.12 0.14 -0.75 4.29 3.86 3ii6X1 GLU 752 HB2 0.03 0.03 -0.04 -0.04 2.09 2.07 3ii6X1 GLU 752 HB3 0.03 0.09 0.07 -0.04 1.99 2.13 3ii6X1 GLU 752 HG2 0.05 -0.03 -0.04 -0.04 2.34 2.27 3ii6X1 GLU 752 HG3 0.03 -0.02 -0.04 -0.04 2.34 2.27 3ii6X1 HIS 753 H 0.10 0.15 -0.09 -0.55 8.41 8.03 3ii6X1 HIS 753 HA 0.00 0.06 0.64 -0.75 4.63 4.58 3ii6X1 HIS 753 HB2 -0.10 0.09 0.21 -0.04 3.26 3.42 3ii6X1 HIS 753 HB3 -0.22 0.13 0.24 -0.04 3.20 3.30 3ii6X1 HIS 753 HD2 -0.74 0.01 -0.07 -0.04 6.97 6.12 3ii6X1 HIS 753 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 3ii6X1 PHE 754 H 0.03 0.56 -0.22 -0.55 8.34 8.15 3ii6X1 PHE 754 HA -0.01 0.05 0.79 -0.75 4.62 4.70 3ii6X1 PHE 754 HB2 0.05 0.14 -0.06 -0.04 3.15 3.24 3ii6X1 PHE 754 HB3 0.06 -0.01 0.04 -0.04 3.06 3.11 3ii6X1 PHE 754 HD2 0.05 -0.00 -0.07 -0.04 7.28 7.21 3ii6X1 PHE 754 HE2 0.15 -0.01 -0.14 -0.04 7.38 7.34 3ii6X1 PHE 754 HZ 0.25 0.07 -0.28 -0.04 7.32 7.32 3ii6X1 ALA 755 H 0.15 0.25 -0.45 -0.55 8.40 7.81 3ii6X1 ALA 755 HA 0.18 0.34 0.85 -0.75 4.34 4.95 3ii6X1 ALA 755 HB3 0.10 0.01 0.09 -0.04 1.41 1.57 3ii6X1 ARG 756 H 0.13 0.11 -0.16 -0.55 8.46 7.99 3ii6X1 ARG 756 HA 0.16 0.11 0.66 -0.75 4.34 4.51 3ii6X1 ARG 756 HB2 0.05 0.05 0.11 -0.04 1.90 2.06 3ii6X1 ARG 756 HB3 0.08 -0.06 0.03 -0.04 1.80 1.81 3ii6X1 ARG 756 HG2 0.06 -0.07 0.08 -0.04 1.67 1.70 3ii6X1 ARG 756 HG3 0.06 0.39 0.28 -0.04 1.67 2.36 3ii6X1 ARG 756 HD2 0.03 0.03 0.12 -0.04 3.22 3.35 3ii6X1 ARG 756 HD3 0.04 -0.07 0.05 -0.04 3.22 3.20 3ii6X1 GLU 757 H 0.11 0.07 -0.04 -0.55 8.60 8.20 3ii6X1 GLU 757 HA 0.24 0.22 1.01 -0.75 4.29 5.00 3ii6X1 GLU 757 HB2 -0.06 0.02 0.08 -0.04 2.09 2.09 3ii6X1 GLU 757 HB3 -0.08 0.04 0.13 -0.04 1.99 2.04 3ii6X1 GLU 757 HG2 -1.12 0.02 -0.06 -0.04 2.34 1.14 3ii6X1 GLU 757 HG3 -1.46 0.03 -0.65 -0.04 2.34 0.22 3ii6X1 TYR 758 H 0.05 0.26 -0.25 -0.55 8.29 7.81 3ii6X1 TYR 758 HA -0.44 0.11 0.66 -0.75 4.56 4.13 3ii6X1 TYR 758 HB2 -0.17 0.29 0.05 -0.04 3.06 3.19 3ii6X1 TYR 758 HB3 -0.24 0.02 -0.04 -0.04 2.98 2.68 3ii6X1 TYR 758 HD2 -0.18 -0.01 -0.34 -0.04 7.15 6.57 3ii6X1 TYR 758 HE2 -0.09 -0.00 -0.01 -0.04 6.85 6.71 3ii6X1 ASP 759 H -0.29 0.43 0.19 -0.55 8.40 8.18 3ii6X1 ASP 759 HA -0.13 0.11 0.46 -0.75 4.63 4.32 3ii6X1 ASP 759 HB2 -0.08 0.01 0.21 -0.04 2.71 2.80 3ii6X1 ASP 759 HB3 -0.10 -1.06 -0.49 -0.04 2.70 1.01 3ii6X1 CYS 760 H -0.18 0.17 0.14 -0.55 8.50 8.08 3ii6X1 CYS 760 HA -0.17 0.22 0.46 -0.75 4.58 4.33 3ii6X1 CYS 760 HB2 -0.27 0.06 0.19 -0.04 2.97 2.91 3ii6X1 CYS 760 HB3 -0.18 0.03 0.14 -0.04 2.97 2.92 3ii6X1 TYR 761 H -0.13 -0.12 -0.41 -0.55 8.29 7.08 3ii6X1 TYR 761 HA -0.06 0.29 0.77 -0.75 4.56 4.81 3ii6X1 TYR 761 HB2 -0.03 -0.15 -0.03 -0.04 3.06 2.81 3ii6X1 TYR 761 HB3 -0.04 0.14 0.08 -0.04 2.98 3.12 3ii6X1 TYR 761 HD2 -0.03 0.05 -0.01 -0.04 7.15 7.12 3ii6X1 TYR 761 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.77 3ii6X1 GLY 762 H -0.10 0.31 -0.09 -0.55 8.43 8.01 3ii6X1 GLY 762 HA2 -0.33 0.04 0.31 -0.51 4.01 3.53 3ii6X1 GLY 762 HA3 -0.15 0.37 1.34 -0.51 4.01 5.06 3ii6X1 ASP 763 H 0.03 -0.03 -0.05 -0.55 8.40 7.80 3ii6X1 ASP 763 HA 0.05 0.14 0.61 -0.75 4.63 4.67 3ii6X1 ASP 763 HB2 0.08 0.01 -0.02 -0.04 2.71 2.74 3ii6X1 ASP 763 HB3 0.02 -0.06 0.05 -0.04 2.70 2.68 3ii6X1 SER 764 H 0.05 0.16 0.17 -0.55 8.46 8.29 3ii6X1 SER 764 HA -0.38 0.23 0.90 -0.75 4.49 4.48 3ii6X1 SER 764 HB2 -0.06 -0.08 -0.03 -0.04 3.95 3.74 3ii6X1 SER 764 HB3 -0.15 0.01 0.09 -0.04 3.93 3.84 3ii6X1 TYR 765 H -0.73 0.36 0.21 -0.55 8.29 7.58 3ii6X1 TYR 765 HA -0.28 0.03 0.46 -0.75 4.56 4.02 3ii6X1 TYR 765 HB2 -0.67 0.09 0.04 -0.04 3.06 2.48 3ii6X1 TYR 765 HB3 -1.18 -0.02 -0.03 -0.04 2.98 1.70 3ii6X1 TYR 765 HD2 -0.12 0.06 -0.30 -0.04 7.15 6.75 3ii6X1 TYR 765 HE2 -0.03 0.13 -0.18 -0.04 6.85 6.74 3ii6X1 PHE 766 H -0.02 -0.00 -0.21 -0.55 8.34 7.55 3ii6X1 PHE 766 HA 0.04 0.23 0.17 -0.75 4.62 4.30 3ii6X1 PHE 766 HB2 -0.02 -0.01 -0.01 -0.04 3.15 3.08 3ii6X1 PHE 766 HB3 0.00 -0.01 0.04 -0.04 3.06 3.05 3ii6X1 PHE 766 HD2 0.01 -0.00 0.02 -0.04 7.28 7.27 3ii6X1 PHE 766 HE2 0.04 0.20 0.05 -0.04 7.38 7.62 3ii6X1 PHE 766 HZ -0.03 0.00 0.00 -0.04 7.32 7.25 3ii6X1 ILE 767 H 0.03 0.07 -0.07 -0.55 8.25 7.73 3ii6X1 ILE 767 HA 0.06 0.13 0.84 -0.75 4.18 4.45 3ii6X1 ILE 767 HB 0.02 -0.04 0.06 -0.04 1.89 1.89 3ii6X1 ILE 767 HG12 0.06 -0.10 -0.15 -0.04 1.49 1.27 3ii6X1 ILE 767 HG13 0.03 0.01 -0.03 -0.04 1.21 1.19 3ii6X1 ILE 767 HG23 0.03 0.04 0.02 -0.04 0.93 0.98 3ii6X1 ILE 767 HD13 0.05 0.06 -0.09 -0.04 0.88 0.86 3ii6X1 ASP 768 H 0.03 0.09 0.14 -0.55 8.40 8.10 3ii6X1 ASP 768 HA 0.01 0.04 0.27 -0.75 4.63 4.19 3ii6X1 ASP 768 HB2 0.01 -0.05 0.17 -0.04 2.71 2.79 3ii6X1 ASP 768 HB3 0.00 0.12 0.12 -0.04 2.70 2.90 3ii6X1 THR 769 H -0.00 0.08 0.17 -0.55 8.28 7.98 3ii6X1 THR 769 HA -0.01 0.11 0.70 -0.75 4.39 4.44 3ii6X1 THR 769 HB -0.01 0.08 0.13 -0.04 4.32 4.48 3ii6X1 THR 769 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.12 3ii6X1 ASP 770 H -0.05 0.42 0.22 -0.55 8.40 8.44 3ii6X1 ASP 770 HA -0.04 0.20 0.46 -0.75 4.63 4.50 3ii6X1 ASP 770 HB2 -0.02 0.08 -0.14 -0.04 2.71 2.58 3ii6X1 ASP 770 HB3 -0.04 -0.32 -0.53 -0.04 2.70 1.77 3ii6X1 LEU 771 H -0.05 0.20 0.12 -0.55 8.37 8.09 3ii6X1 LEU 771 HA -0.11 0.16 0.34 -0.75 4.35 3.98 3ii6X1 LEU 771 HB2 -0.07 0.06 0.14 -0.04 1.64 1.74 3ii6X1 LEU 771 HB3 -0.05 -0.07 0.19 -0.04 1.64 1.67 3ii6X1 LEU 771 HG -0.08 0.01 -0.10 -0.04 1.64 1.44 3ii6X1 LEU 771 HD13 -0.12 0.01 0.01 -0.04 0.93 0.80 3ii6X1 LEU 771 HD23 -0.06 0.02 0.01 -0.04 0.89 0.82 3ii6X1 ASN 772 H -0.04 0.12 0.05 -0.55 8.53 8.11 3ii6X1 ASN 772 HA -0.04 0.12 0.41 -0.75 4.76 4.50 3ii6X1 ASN 772 HB2 -0.03 0.03 0.13 -0.04 2.88 2.97 3ii6X1 ASN 772 HB3 -0.02 -0.12 0.07 -0.04 2.79 2.68 3ii6X1 ASN 772 HD21 -0.01 0.06 -0.01 -0.04 7.03 7.02 3ii6X1 ASN 772 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.69 3ii6X1 GLN 773 H -0.03 0.07 -0.18 -0.55 8.47 7.78 3ii6X1 GLN 773 HA -0.03 0.08 0.46 -0.75 4.36 4.11 3ii6X1 GLN 773 HB2 -0.01 0.07 0.10 -0.04 2.15 2.27 3ii6X1 GLN 773 HB3 -0.02 -0.09 0.08 -0.04 2.02 1.95 3ii6X1 GLN 773 HG2 -0.02 -0.09 0.07 -0.04 2.40 2.32 3ii6X1 GLN 773 HG3 0.00 0.04 0.04 -0.04 2.39 2.43 3ii6X1 GLN 773 HE21 0.02 0.12 -0.08 -0.04 6.97 6.99 3ii6X1 GLN 773 HE22 0.02 -0.08 -0.01 -0.04 7.69 7.58 3ii6X1 LEU 774 H -0.09 0.54 -0.32 -0.55 8.37 7.95 3ii6X1 LEU 774 HA -0.05 0.03 0.12 -0.75 4.35 3.69 3ii6X1 LEU 774 HB2 -0.15 0.16 0.17 -0.04 1.64 1.78 3ii6X1 LEU 774 HB3 -0.32 0.04 -0.06 -0.04 1.64 1.27 3ii6X1 LEU 774 HG -0.14 -0.06 -0.01 -0.04 1.64 1.39 3ii6X1 LEU 774 HD13 -0.73 0.00 -0.07 -0.04 0.93 0.09 3ii6X1 LEU 774 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 3ii6X1 LYS 775 H -0.11 0.52 -0.06 -0.55 8.42 8.22 3ii6X1 LYS 775 HA -0.11 0.02 0.61 -0.75 4.32 4.09 3ii6X1 LYS 775 HB2 -0.08 0.30 0.28 -0.04 1.87 2.32 3ii6X1 LYS 775 HB3 -0.04 0.02 0.08 -0.04 1.79 1.81 3ii6X1 LYS 775 HG2 -0.04 -0.02 -0.00 -0.04 1.46 1.35 3ii6X1 LYS 775 HG3 -0.06 -0.02 0.08 -0.04 1.46 1.42 3ii6X1 LYS 775 HD2 -0.12 0.05 -0.02 -0.04 1.69 1.56 3ii6X1 LYS 775 HD3 -0.07 -0.08 -0.11 -0.04 1.68 1.38 3ii6X1 LYS 775 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.91 3ii6X1 LYS 775 HE3 -0.10 0.01 -0.01 -0.04 2.99 2.85 3ii6X1 GLU 776 H -0.03 0.47 -0.07 -0.55 8.60 8.42 3ii6X1 GLU 776 HA -0.01 0.03 0.36 -0.75 4.29 3.92 3ii6X1 GLU 776 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.08 3ii6X1 GLU 776 HB3 -0.04 0.16 0.22 -0.04 1.99 2.30 3ii6X1 GLU 776 HG2 -0.08 -0.05 -0.01 -0.04 2.34 2.16 3ii6X1 GLU 776 HG3 -0.08 0.04 -0.15 -0.04 2.34 2.10 3ii6X1 VAL 777 H 0.01 0.39 -0.02 -0.55 8.24 8.07 3ii6X1 VAL 777 HA 0.03 0.13 0.46 -0.75 4.13 4.00 3ii6X1 VAL 777 HB 0.14 0.00 0.07 -0.04 2.12 2.30 3ii6X1 VAL 777 HG13 0.18 0.00 -0.23 -0.04 0.97 0.88 3ii6X1 VAL 777 HG23 0.03 0.02 -0.13 -0.04 0.95 0.82 3ii6X1 PHE 778 H 0.30 0.48 -0.30 -0.55 8.34 8.26 3ii6X1 PHE 778 HA -0.08 -0.02 0.39 -0.75 4.62 4.16 3ii6X1 PHE 778 HB2 -0.05 0.18 0.32 -0.04 3.15 3.56 3ii6X1 PHE 778 HB3 -0.05 -0.06 0.02 -0.04 3.06 2.93 3ii6X1 PHE 778 HD2 -0.06 -0.05 -0.02 -0.04 7.28 7.11 3ii6X1 PHE 778 HE2 -0.06 -0.04 -0.03 -0.04 7.38 7.22 3ii6X1 PHE 778 HZ -0.05 -0.03 -0.03 -0.04 7.32 7.17 3ii6X1 SER 779 H 0.11 0.40 -0.45 -0.55 8.46 7.97 3ii6X1 SER 779 HA 0.03 -0.07 0.40 -0.75 4.49 4.10 3ii6X1 SER 779 HB2 0.03 -0.07 0.09 -0.04 3.95 3.96 3ii6X1 SER 779 HB3 0.02 0.20 0.22 -0.04 3.93 4.33 3ii6X1 GLY 780 H 0.01 0.37 -0.15 -0.55 8.43 8.11 3ii6X1 GLY 780 HA2 -0.00 0.08 0.98 -0.51 4.01 4.56 3ii6X1 GLY 780 HA3 -0.00 -0.00 0.42 -0.51 4.01 3.92 3ii6X1 ILE 781 H -0.03 -0.01 0.03 -0.55 8.25 7.68 3ii6X1 ILE 781 HA -0.02 0.04 0.37 -0.75 4.18 3.82 3ii6X1 ILE 781 HB -0.15 0.01 -0.04 -0.04 1.89 1.66 3ii6X1 ILE 781 HG12 -0.02 0.14 0.25 -0.04 1.49 1.81 3ii6X1 ILE 781 HG13 -0.09 0.00 -0.71 -0.04 1.21 0.38 3ii6X1 ILE 781 HG23 -0.23 -0.05 0.03 -0.04 0.93 0.64 3ii6X1 ILE 781 HD13 -0.48 -0.06 -0.02 -0.04 0.88 0.28 3ii6X1 LYS 782 H -0.02 0.05 0.13 -0.55 8.42 8.02 3ii6X1 LYS 782 HA -0.05 -0.10 -0.32 -0.75 4.32 3.10 3ii6X1 LYS 782 HB2 -0.02 -0.01 0.14 -0.04 1.87 1.94 3ii6X1 LYS 782 HB3 -0.02 0.02 0.10 -0.04 1.79 1.85 3ii6X1 LYS 782 HG2 -0.02 0.21 -0.34 -0.04 1.46 1.28 3ii6X1 LYS 782 HG3 -0.03 -0.37 0.03 -0.04 1.46 1.04 3ii6X1 LYS 782 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 3ii6X1 LYS 782 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.57 3ii6X1 LYS 782 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 3ii6X1 LYS 782 HE3 -0.02 0.03 0.02 -0.04 2.99 2.99 3ii6X1 ASN 783 H -0.04 0.03 -0.01 -0.55 8.53 7.96 3ii6X1 ASN 783 HA -0.04 0.17 -0.39 -0.75 4.76 3.76 3ii6X1 ASN 783 HB2 -0.05 -0.03 0.13 -0.04 2.88 2.89 3ii6X1 ASN 783 HB3 -0.05 0.01 0.17 -0.04 2.79 2.89 3ii6X1 ASN 783 HD21 -0.14 0.03 -0.05 -0.04 7.03 6.83 3ii6X1 ASN 783 HD22 -0.07 -0.03 -0.06 -0.04 7.74 7.53 3ii6X1 SER 784 H -0.02 0.34 0.26 -0.55 8.46 8.49 3ii6X1 SER 784 HA -0.01 0.04 0.21 -0.75 4.49 3.97 3ii6X1 SER 784 HB2 -0.01 -0.06 -0.05 -0.04 3.95 3.79 3ii6X1 SER 784 HB3 -0.01 0.31 -0.30 -0.04 3.93 3.88 3ii6X1 ASN 785 H -0.01 -1.33 0.35 -0.55 8.53 6.99 3ii6X1 ASN 785 HA -0.01 0.36 -0.55 -0.75 4.76 3.81 3ii6X1 ASN 785 HB2 -0.01 0.03 0.09 -0.04 2.88 2.95 3ii6X1 ASN 785 HB3 -0.00 0.08 -0.15 -0.04 2.79 2.67 3ii6X1 ASN 785 HD21 -0.00 0.04 -0.01 -0.04 7.03 7.02 3ii6X1 ASN 785 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.67 3ii6X1 GLU 786 H -0.01 -0.78 0.26 -0.55 8.60 7.53 3ii6X1 GLU 786 HA -0.00 0.13 0.49 -0.75 4.29 4.16 3ii6X1 GLU 786 HB2 -0.01 0.02 -0.15 -0.04 2.09 1.91 3ii6X1 GLU 786 HB3 -0.00 0.11 0.02 -0.04 1.99 2.08 3ii6X1 GLU 786 HG2 0.00 0.10 0.04 -0.04 2.34 2.44 3ii6X1 GLU 786 HG3 -0.00 0.03 0.11 -0.04 2.34 2.44 3ii6X1 GLN 787 H -0.01 -0.35 -1.08 -0.55 8.47 6.49 3ii6X1 GLN 787 HA -0.00 -0.09 0.56 -0.75 4.36 4.07 3ii6X1 GLN 787 HB2 -0.01 0.09 0.04 -0.04 2.15 2.23 3ii6X1 GLN 787 HB3 -0.00 -0.03 -0.11 -0.04 2.02 1.83 3ii6X1 GLN 787 HG2 0.00 -0.06 -0.02 -0.04 2.40 2.28 3ii6X1 GLN 787 HG3 -0.00 0.57 0.29 -0.04 2.39 3.21 3ii6X1 GLN 787 HE21 -0.02 0.03 -0.17 -0.04 6.97 6.77 3ii6X1 GLN 787 HE22 -0.01 -0.15 -0.37 -0.04 7.69 7.11 3ii6X1 THR 788 H 0.00 0.16 0.07 -0.55 8.28 7.97 3ii6X1 THR 788 HA 0.00 0.19 0.59 -0.75 4.39 4.41 3ii6X1 THR 788 HB 0.00 0.04 0.19 -0.04 4.32 4.51 3ii6X1 THR 788 HG23 0.01 -0.11 -0.06 -0.04 1.22 1.01 3ii6X1 PRO 789 HA 0.01 0.09 0.55 -0.51 4.44 4.58 3ii6X1 PRO 789 HB2 0.01 -0.01 0.09 -0.04 2.28 2.34 3ii6X1 PRO 789 HB3 0.01 0.10 0.10 -0.04 2.02 2.19 3ii6X1 PRO 789 HG2 0.01 0.05 0.11 -0.04 2.03 2.16 3ii6X1 PRO 789 HG3 0.01 0.09 0.13 -0.04 2.03 2.22 3ii6X1 PRO 789 HD2 0.01 0.08 0.26 -0.04 3.68 3.98 3ii6X1 PRO 789 HD3 0.00 0.25 0.26 -0.04 3.65 4.13 3ii6X1 GLU 790 H 0.01 0.11 -0.17 -0.55 8.60 8.00 3ii6X1 GLU 790 HA 0.02 0.12 0.40 -0.75 4.29 4.08 3ii6X1 GLU 790 HB2 0.01 -0.01 -0.01 -0.04 2.09 2.04 3ii6X1 GLU 790 HB3 0.01 0.06 0.04 -0.04 1.99 2.07 3ii6X1 GLU 790 HG2 0.01 0.03 0.02 -0.04 2.34 2.35 3ii6X1 GLU 790 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 3ii6X1 GLU 791 H 0.01 0.37 -0.44 -0.55 8.60 7.99 3ii6X1 GLU 791 HA 0.01 0.06 0.25 -0.75 4.29 3.86 3ii6X1 GLU 791 HB2 0.01 -0.07 0.20 -0.04 2.09 2.19 3ii6X1 GLU 791 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 3ii6X1 GLU 791 HG2 0.01 0.07 0.01 -0.04 2.34 2.38 3ii6X1 GLU 791 HG3 0.01 0.01 0.02 -0.04 2.34 2.33 3ii6X1 MET 792 H 0.01 0.47 0.04 -0.55 8.47 8.44 3ii6X1 MET 792 HA 0.02 0.01 0.49 -0.75 4.52 4.29 3ii6X1 MET 792 HB2 0.01 0.06 0.12 -0.04 2.15 2.29 3ii6X1 MET 792 HB3 0.01 0.02 0.01 -0.04 2.03 2.03 3ii6X1 MET 792 HG2 0.00 0.01 -0.15 -0.04 2.63 2.45 3ii6X1 MET 792 HG3 -0.00 0.03 -0.04 -0.04 2.56 2.51 3ii6X1 MET 792 HE3 0.00 -0.02 -0.08 -0.04 2.10 1.96 3ii6X1 ALA 793 H 0.02 0.55 -0.14 -0.55 8.40 8.29 3ii6X1 ALA 793 HA 0.04 0.02 0.40 -0.75 4.34 4.04 3ii6X1 ALA 793 HB3 0.03 0.11 0.04 -0.04 1.41 1.56 3ii6X1 SER 794 H 0.03 0.39 -0.13 -0.55 8.46 8.20 3ii6X1 SER 794 HA 0.03 0.05 0.45 -0.75 4.49 4.27 3ii6X1 SER 794 HB2 0.02 -0.01 -0.20 -0.04 3.95 3.71 3ii6X1 SER 794 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 3ii6X1 LEU 795 H 0.03 0.53 -0.04 -0.55 8.37 8.35 3ii6X1 LEU 795 HA 0.04 0.03 0.48 -0.75 4.35 4.14 3ii6X1 LEU 795 HB2 0.04 0.06 0.19 -0.04 1.64 1.89 3ii6X1 LEU 795 HB3 0.05 -0.03 -0.03 -0.04 1.64 1.59 3ii6X1 LEU 795 HG 0.02 0.10 0.03 -0.04 1.64 1.75 3ii6X1 LEU 795 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 3ii6X1 LEU 795 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 3ii6X1 ILE 796 H 0.06 0.68 0.03 -0.55 8.25 8.47 3ii6X1 ILE 796 HA 0.13 -0.03 0.49 -0.75 4.18 4.01 3ii6X1 ILE 796 HB 0.06 0.14 0.12 -0.04 1.89 2.16 3ii6X1 ILE 796 HG12 0.07 -0.05 0.03 -0.04 1.49 1.50 3ii6X1 ILE 796 HG13 0.05 0.03 0.09 -0.04 1.21 1.34 3ii6X1 ILE 796 HG23 0.09 -0.01 -0.09 -0.04 0.93 0.88 3ii6X1 ILE 796 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.74 3ii6X1 ALA 797 H 0.07 0.91 0.01 -0.55 8.40 8.84 3ii6X1 ALA 797 HA 0.11 -0.06 0.34 -0.75 4.34 3.98 3ii6X1 ALA 797 HB3 0.06 0.00 0.08 -0.04 1.41 1.52 3ii6X1 ASP 798 H 0.06 0.65 -0.28 -0.55 8.40 8.29 3ii6X1 ASP 798 HA 0.06 0.01 0.43 -0.75 4.63 4.38 3ii6X1 ASP 798 HB2 0.04 0.06 0.06 -0.04 2.71 2.83 3ii6X1 ASP 798 HB3 0.02 -0.10 0.05 -0.04 2.70 2.62 3ii6X1 LEU 799 H 0.10 0.66 0.00 -0.55 8.37 8.59 3ii6X1 LEU 799 HA 0.03 -0.02 0.62 -0.75 4.35 4.23 3ii6X1 LEU 799 HB2 0.21 0.21 0.26 -0.04 1.64 2.28 3ii6X1 LEU 799 HB3 0.32 -0.07 0.01 -0.04 1.64 1.86 3ii6X1 LEU 799 HG 0.12 0.04 0.03 -0.04 1.64 1.79 3ii6X1 LEU 799 HD13 0.18 -0.02 -0.05 -0.04 0.93 1.00 3ii6X1 LEU 799 HD23 0.20 -0.02 0.04 -0.04 0.89 1.06 3ii6X1 GLU 800 H 0.22 0.68 -0.01 -0.55 8.60 8.94 3ii6X1 GLU 800 HA 0.17 -0.07 0.42 -0.75 4.29 4.05 3ii6X1 GLU 800 HB2 0.18 0.11 -0.05 -0.04 2.09 2.29 3ii6X1 GLU 800 HB3 0.25 -0.10 -0.40 -0.04 1.99 1.69 3ii6X1 GLU 800 HG2 0.46 -0.06 -0.09 -0.04 2.34 2.61 3ii6X1 GLU 800 HG3 0.27 0.32 -0.08 -0.04 2.34 2.81 3ii6X1 TYR 801 H 0.16 0.58 -0.09 -0.55 8.29 8.39 3ii6X1 TYR 801 HA -0.06 -0.03 0.75 -0.75 4.56 4.47 3ii6X1 TYR 801 HB2 -0.01 0.05 0.17 -0.04 3.06 3.22 3ii6X1 TYR 801 HB3 -0.05 0.09 0.22 -0.04 2.98 3.20 3ii6X1 TYR 801 HD2 -0.05 0.02 -0.06 -0.04 7.15 7.02 3ii6X1 TYR 801 HE2 -0.04 -0.02 -0.02 -0.04 6.85 6.73 3ii6X1 ARG 802 H -0.02 0.90 0.09 -0.55 8.46 8.89 3ii6X1 ARG 802 HA -0.32 -0.03 0.48 -0.75 4.34 3.72 3ii6X1 ARG 802 HB2 -0.23 -0.00 0.20 -0.04 1.90 1.82 3ii6X1 ARG 802 HB3 -0.43 0.13 0.32 -0.04 1.80 1.78 3ii6X1 ARG 802 HG2 -0.71 -0.05 0.02 -0.04 1.67 0.88 3ii6X1 ARG 802 HG3 -2.15 0.02 -0.23 -0.04 1.67 -0.74 3ii6X1 ARG 802 HD2 -0.51 0.01 0.04 -0.04 3.22 2.72 3ii6X1 ARG 802 HD3 -0.29 -0.02 0.05 -0.04 3.22 2.92 3ii6X1 TYR 803 H -0.61 0.62 -0.09 -0.55 8.29 7.66 3ii6X1 TYR 803 HA -0.47 0.12 0.47 -0.75 4.56 3.92 3ii6X1 TYR 803 HB2 -2.48 0.05 0.06 -0.04 3.06 0.65 3ii6X1 TYR 803 HB3 -1.60 -0.04 0.11 -0.04 2.98 1.40 3ii6X1 TYR 803 HD2 -0.51 0.08 0.02 -0.04 7.15 6.70 3ii6X1 TYR 803 HE2 -0.11 -0.02 -0.01 -0.04 6.85 6.67 3ii6X1 SER 804 H -0.38 0.43 -0.51 -0.55 8.46 7.46 3ii6X1 SER 804 HA -0.17 0.04 0.40 -0.75 4.49 4.01 3ii6X1 SER 804 HB2 -0.05 0.14 0.29 -0.04 3.95 4.30 3ii6X1 SER 804 HB3 -0.02 -0.11 0.27 -0.04 3.93 4.03 3ii6X1 TRP 805 H -0.05 0.50 0.04 -0.55 7.97 7.91 3ii6X1 TRP 805 HA 0.01 0.21 0.90 -0.75 4.62 4.99 3ii6X1 TRP 805 HB2 0.05 -0.06 0.01 -0.04 3.23 3.19 3ii6X1 TRP 805 HB3 0.02 -0.04 0.11 -0.04 3.23 3.28 3ii6X1 TRP 805 HD1 0.03 0.08 -0.18 -0.04 7.22 7.10 3ii6X1 TRP 805 HE1 0.02 0.02 -0.03 -0.04 10.20 10.17 3ii6X1 TRP 805 HE3 0.08 -0.04 -0.17 -0.04 7.59 7.42 3ii6X1 TRP 805 HZ2 -0.22 -0.01 -0.03 -0.04 7.44 7.14 3ii6X1 TRP 805 HZ3 0.05 -0.02 -0.11 -0.04 7.13 7.01 3ii6X1 TRP 805 HH2 -0.19 -0.02 -0.05 -0.04 7.19 6.90 3ii6X1 ASP 806 H 0.10 0.20 -0.32 -0.55 8.40 7.83 3ii6X1 ASP 806 HA 0.13 0.11 0.27 -0.75 4.63 4.40 3ii6X1 ASP 806 HB2 0.12 0.03 0.04 -0.04 2.71 2.86 3ii6X1 ASP 806 HB3 0.13 -0.03 -0.16 -0.04 2.70 2.59 3ii6X1 CYS 807 H 0.08 0.11 -0.47 -0.55 8.50 7.68 3ii6X1 CYS 807 HA 0.02 0.26 0.95 -0.75 4.58 5.06 3ii6X1 CYS 807 HB2 0.04 0.01 -0.05 -0.04 2.97 2.93 3ii6X1 CYS 807 HB3 0.01 0.03 0.12 -0.04 2.97 3.09 3ii6X1 SER 808 H 0.08 0.37 -0.28 -0.55 8.46 8.08 3ii6X1 SER 808 HA 0.00 0.12 0.61 -0.75 4.49 4.47 3ii6X1 SER 808 HB2 0.06 0.29 0.18 -0.04 3.95 4.44 3ii6X1 SER 808 HB3 0.00 -0.13 -0.08 -0.04 3.93 3.68 3ii6X1 PRO 809 HA -0.05 0.09 0.30 -0.51 4.44 4.28 3ii6X1 PRO 809 HB2 0.02 -0.08 0.16 -0.04 2.28 2.34 3ii6X1 PRO 809 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 3ii6X1 PRO 809 HG2 -0.01 0.00 0.14 -0.04 2.03 2.13 3ii6X1 PRO 809 HG3 -0.03 0.38 0.18 -0.04 2.03 2.52 3ii6X1 PRO 809 HD2 -0.02 0.02 0.22 -0.04 3.68 3.85 3ii6X1 PRO 809 HD3 -0.01 0.22 0.35 -0.04 3.65 4.16 3ii6X1 LEU 810 H -0.05 0.13 -0.10 -0.55 8.37 7.81 3ii6X1 LEU 810 HA -0.24 0.08 0.37 -0.75 4.35 3.81 3ii6X1 LEU 810 HB2 -0.15 -0.04 0.01 -0.04 1.64 1.42 3ii6X1 LEU 810 HB3 -0.29 0.07 0.10 -0.04 1.64 1.48 3ii6X1 LEU 810 HG -0.15 -0.03 0.04 -0.04 1.64 1.45 3ii6X1 LEU 810 HD13 -0.46 0.01 0.03 -0.04 0.93 0.47 3ii6X1 LEU 810 HD23 -0.11 -0.01 -0.08 -0.04 0.89 0.65 3ii6X1 SER 811 H -0.04 0.49 -0.94 -0.55 8.46 7.43 3ii6X1 SER 811 HA -0.00 0.10 0.55 -0.75 4.49 4.39 3ii6X1 SER 811 HB2 0.03 0.15 -0.06 -0.04 3.95 4.04 3ii6X1 SER 811 HB3 0.06 -0.11 0.08 -0.04 3.93 3.92 3ii6X1 MET 812 H -0.10 0.52 -0.01 -0.55 8.47 8.33 3ii6X1 MET 812 HA -0.18 0.01 0.13 -0.75 4.52 3.73 3ii6X1 MET 812 HB2 -0.28 0.05 0.11 -0.04 2.15 2.00 3ii6X1 MET 812 HB3 -0.61 0.04 0.17 -0.04 2.03 1.60 3ii6X1 MET 812 HG2 -1.70 -0.08 -0.22 -0.04 2.63 0.59 3ii6X1 MET 812 HG3 -0.55 -0.11 -0.15 -0.04 2.56 1.71 3ii6X1 MET 812 HE3 -0.58 0.03 -0.42 -0.04 2.10 1.08 3ii6X1 PHE 813 H -0.27 0.50 -0.07 -0.55 8.34 7.95 3ii6X1 PHE 813 HA -0.12 0.09 0.81 -0.75 4.62 4.65 3ii6X1 PHE 813 HB2 -0.02 0.14 -0.20 -0.04 3.15 3.03 3ii6X1 PHE 813 HB3 -0.05 -0.13 0.08 -0.04 3.06 2.91 3ii6X1 PHE 813 HD2 -0.33 0.10 -0.06 -0.04 7.28 6.96 3ii6X1 PHE 813 HE2 -0.85 0.01 -0.09 -0.04 7.38 6.41 3ii6X1 PHE 813 HZ -0.67 -0.03 -0.01 -0.04 7.32 6.58 3ii6X1 ARG 814 H 0.11 0.69 -0.11 -0.55 8.46 8.60 3ii6X1 ARG 814 HA 0.13 0.36 0.12 -0.75 4.34 4.20 3ii6X1 ARG 814 HB2 0.12 -0.05 -0.01 -0.04 1.90 1.91 3ii6X1 ARG 814 HB3 0.10 -0.07 -0.15 -0.04 1.80 1.64 3ii6X1 ARG 814 HG2 0.09 0.09 0.07 -0.04 1.67 1.88 3ii6X1 ARG 814 HG3 0.10 -0.10 0.01 -0.04 1.67 1.63 3ii6X1 ARG 814 HD2 0.07 -0.04 0.06 -0.04 3.22 3.27 3ii6X1 ARG 814 HD3 0.07 0.18 0.10 -0.04 3.22 3.53 3ii6X1 ARG 815 H 0.25 0.12 -0.28 -0.55 8.46 8.00 3ii6X1 ARG 815 HA 0.12 0.20 0.49 -0.75 4.34 4.39 3ii6X1 ARG 815 HB2 0.16 0.01 0.06 -0.04 1.90 2.09 3ii6X1 ARG 815 HB3 0.07 -0.03 0.14 -0.04 1.80 1.94 3ii6X1 ARG 815 HG2 0.11 -0.01 -0.18 -0.04 1.67 1.54 3ii6X1 ARG 815 HG3 0.13 0.05 0.01 -0.04 1.67 1.82 3ii6X1 ARG 815 HD2 0.06 -0.00 0.00 -0.04 3.22 3.24 3ii6X1 ARG 815 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 3ii6X1 HIS 816 H 0.42 0.48 -0.46 -0.55 8.41 8.31 3ii6X1 HIS 816 HA 0.16 0.03 0.41 -0.75 4.63 4.47 3ii6X1 HIS 816 HB2 0.19 0.20 0.08 -0.04 3.26 3.70 3ii6X1 HIS 816 HB3 0.02 -0.10 -0.11 -0.04 3.20 2.98 3ii6X1 HIS 816 HD2 0.20 -0.10 -0.11 -0.04 6.97 6.92 3ii6X1 HIS 816 HE1 0.28 -0.04 -0.04 -0.04 7.75 7.90 3ii6X1 THR 817 H 0.18 0.03 0.26 -0.55 8.28 8.21 3ii6X1 THR 817 HA 0.11 0.29 0.92 -0.75 4.39 4.95 3ii6X1 THR 817 HB 0.10 -0.25 0.46 -0.04 4.32 4.58 3ii6X1 THR 817 HG23 0.06 -0.01 -0.11 -0.04 1.22 1.12 3ii6X1 VAL 818 H 0.08 0.80 0.30 -0.55 8.24 8.87 3ii6X1 VAL 818 HA 0.11 0.26 1.11 -0.75 4.13 4.86 3ii6X1 VAL 818 HB 0.02 0.01 -0.13 -0.04 2.12 1.98 3ii6X1 VAL 818 HG13 0.01 -0.04 -0.45 -0.04 0.97 0.44 3ii6X1 VAL 818 HG23 0.11 0.02 -0.35 -0.04 0.95 0.69 3ii6X1 TYR 819 H 0.10 0.53 0.34 -0.55 8.29 8.70 3ii6X1 TYR 819 HA 0.00 0.24 0.81 -0.75 4.56 4.86 3ii6X1 TYR 819 HB2 -0.06 0.03 -0.11 -0.04 3.06 2.88 3ii6X1 TYR 819 HB3 -0.15 0.01 0.14 -0.04 2.98 2.94 3ii6X1 TYR 819 HD2 -0.01 -0.05 -0.45 -0.04 7.15 6.60 3ii6X1 TYR 819 HE2 0.23 0.11 -0.27 -0.04 6.85 6.87 3ii6X1 LEU 820 H -0.27 0.30 0.15 -0.55 8.37 8.00 3ii6X1 LEU 820 HA -0.15 0.20 1.04 -0.75 4.35 4.68 3ii6X1 LEU 820 HB2 -0.22 0.03 0.10 -0.04 1.64 1.52 3ii6X1 LEU 820 HB3 -0.18 -0.02 -0.19 -0.04 1.64 1.21 3ii6X1 LEU 820 HG -0.09 -0.01 -0.19 -0.04 1.64 1.32 3ii6X1 LEU 820 HD13 -0.09 0.03 -0.09 -0.04 0.93 0.74 3ii6X1 LEU 820 HD23 -0.09 0.03 -0.10 -0.04 0.89 0.69 3ii6X1 ASP 821 H -0.10 0.58 0.13 -0.55 8.40 8.47 3ii6X1 ASP 821 HA 0.15 0.03 0.10 -0.75 4.63 4.16 3ii6X1 ASP 821 HB2 0.08 0.06 -0.01 -0.04 2.71 2.79 3ii6X1 ASP 821 HB3 0.03 -0.04 0.23 -0.04 2.70 2.88 3ii6X1 SER 822 H -0.36 0.85 0.47 -0.55 8.46 8.87 3ii6X1 SER 822 HA -0.23 0.13 0.65 -0.75 4.49 4.29 3ii6X1 SER 822 HB2 -0.86 0.08 0.09 -0.04 3.95 3.22 3ii6X1 SER 822 HB3 -0.54 0.01 0.19 -0.04 3.93 3.55 3ii6X1 TYR 823 H 0.04 0.11 -0.32 -0.55 8.29 7.56 3ii6X1 TYR 823 HA 0.02 0.23 0.66 -0.75 4.56 4.72 3ii6X1 TYR 823 HB2 0.11 -0.12 -0.11 -0.04 3.06 2.89 3ii6X1 TYR 823 HB3 0.05 0.12 -0.15 -0.04 2.98 2.95 3ii6X1 TYR 823 HD2 0.04 -0.04 -0.22 -0.04 7.15 6.90 3ii6X1 TYR 823 HE2 -0.06 0.08 0.02 -0.04 6.85 6.84 3ii6X1 ALA 824 H 0.08 0.49 0.13 -0.55 8.40 8.56 3ii6X1 ALA 824 HA 0.06 -0.00 0.49 -0.75 4.34 4.14 3ii6X1 ALA 824 HB3 0.05 0.01 0.14 -0.04 1.41 1.57 3ii6X1 VAL 825 H 0.14 0.12 -0.34 -0.55 8.24 7.61 3ii6X1 VAL 825 HA 0.05 0.15 0.89 -0.75 4.13 4.47 3ii6X1 VAL 825 HB 0.05 -0.07 0.02 -0.04 2.12 2.08 3ii6X1 VAL 825 HG13 0.04 0.04 -0.05 -0.04 0.97 0.95 3ii6X1 VAL 825 HG23 0.04 0.01 -0.17 -0.04 0.95 0.78 3ii6X1 ILE 826 H 0.02 0.14 0.06 -0.55 8.25 7.91 3ii6X1 ILE 826 HA 0.18 -0.04 0.21 -0.75 4.18 3.77 3ii6X1 ILE 826 HB -0.07 0.03 0.08 -0.04 1.89 1.89 3ii6X1 ILE 826 HG12 -0.31 -0.01 -0.03 -0.04 1.49 1.10 3ii6X1 ILE 826 HG13 -0.17 0.01 0.07 -0.04 1.21 1.07 3ii6X1 ILE 826 HG23 -0.50 0.00 -0.12 -0.04 0.93 0.27 3ii6X1 ILE 826 HD13 -0.67 0.02 -0.06 -0.04 0.88 0.13 3ii6X1 ASN 827 H 0.17 0.11 0.14 -0.55 8.53 8.40 3ii6X1 ASN 827 HA -0.10 0.09 0.37 -0.75 4.76 4.37 3ii6X1 ASN 827 HB2 -0.12 0.31 -0.23 -0.04 2.88 2.80 3ii6X1 ASN 827 HB3 -0.10 -0.00 0.20 -0.04 2.79 2.85 3ii6X1 ASN 827 HD21 -0.33 0.40 0.09 -0.04 7.03 7.16 3ii6X1 ASN 827 HD22 -0.19 0.03 -0.01 -0.04 7.74 7.53 3ii6X1 ASP 828 H -0.08 0.41 -0.50 -0.55 8.40 7.68 3ii6X1 ASP 828 HA -0.09 0.18 0.67 -0.75 4.63 4.65 3ii6X1 ASP 828 HB2 -0.00 0.12 -0.13 -0.04 2.71 2.65 3ii6X1 ASP 828 HB3 0.02 -0.03 0.10 -0.04 2.70 2.75 3ii6X1 LEU 829 H -0.16 0.31 0.15 -0.55 8.37 8.13 3ii6X1 LEU 829 HA -0.44 0.05 0.19 -0.75 4.35 3.40 3ii6X1 LEU 829 HB2 -0.07 0.03 0.11 -0.04 1.64 1.67 3ii6X1 LEU 829 HB3 -0.05 0.02 0.14 -0.04 1.64 1.70 3ii6X1 LEU 829 HG -0.22 -0.00 0.07 -0.04 1.64 1.44 3ii6X1 LEU 829 HD13 -0.06 0.01 0.01 -0.04 0.93 0.85 3ii6X1 LEU 829 HD23 -0.41 -0.00 -0.05 -0.04 0.89 0.38 3ii6X1 SER 830 H -0.01 0.09 -0.57 -0.55 8.46 7.42 3ii6X1 SER 830 HA 0.05 0.18 0.41 -0.75 4.49 4.38 3ii6X1 SER 830 HB2 0.02 0.04 0.11 -0.04 3.95 4.09 3ii6X1 SER 830 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.87 3ii6X1 THR 831 H 0.11 0.55 -0.17 -0.55 8.28 8.22 3ii6X1 THR 831 HA 0.08 0.23 0.79 -0.75 4.39 4.74 3ii6X1 THR 831 HB 0.10 -0.08 0.17 -0.04 4.32 4.46 3ii6X1 THR 831 HG23 0.05 0.00 -0.10 -0.04 1.22 1.13 3ii6X1 LYS 832 H 0.19 0.18 -0.30 -0.55 8.42 7.93 3ii6X1 LYS 832 HA -0.00 0.04 0.20 -0.75 4.32 3.80 3ii6X1 LYS 832 HB2 0.26 0.18 0.14 -0.04 1.87 2.41 3ii6X1 LYS 832 HB3 0.06 -0.05 0.05 -0.04 1.79 1.80 3ii6X1 LYS 832 HG2 -0.29 -0.03 -0.02 -0.04 1.46 1.08 3ii6X1 LYS 832 HG3 0.16 -0.00 0.00 -0.04 1.46 1.57 3ii6X1 LYS 832 HD2 -0.04 -0.08 -0.21 -0.04 1.69 1.32 3ii6X1 LYS 832 HD3 -0.16 0.13 -0.44 -0.04 1.68 1.17 3ii6X1 LYS 832 HE2 -0.14 -0.07 -0.05 -0.04 2.99 2.69 3ii6X1 LYS 832 HE3 -0.42 -0.02 -0.02 -0.04 2.99 2.49 3ii6X1 ASN 833 H -0.16 0.65 0.42 -0.55 8.53 8.89 3ii6X1 ASN 833 HA -0.02 0.17 1.00 -0.75 4.76 5.15 3ii6X1 ASN 833 HB2 -0.07 -0.10 0.14 -0.04 2.88 2.81 3ii6X1 ASN 833 HB3 -0.03 0.03 0.06 -0.04 2.79 2.81 3ii6X1 ASN 833 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.90 3ii6X1 ASN 833 HD22 -0.04 -0.01 -0.08 -0.04 7.74 7.57 3ii6X1 GLU 834 H -0.02 0.20 0.04 -0.55 8.60 8.28 3ii6X1 GLU 834 HA -0.05 0.10 0.75 -0.75 4.29 4.34 3ii6X1 GLU 834 HB2 -0.01 0.05 0.07 -0.04 2.09 2.15 3ii6X1 GLU 834 HB3 -0.02 0.00 -0.02 -0.04 1.99 1.92 3ii6X1 GLU 834 HG2 -0.02 -0.04 -0.01 -0.04 2.34 2.23 3ii6X1 GLU 834 HG3 -0.02 -0.01 -0.23 -0.04 2.34 2.03 3ii6X1 GLY 835 H -0.03 0.08 0.11 -0.55 8.43 8.04 3ii6X1 GLY 835 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 3ii6X1 GLY 835 HA3 -0.02 0.13 0.43 -0.51 4.01 4.04 3ii6X1 THR 836 H -0.03 0.26 0.20 -0.55 8.28 8.16 3ii6X1 THR 836 HA -0.02 0.18 0.63 -0.75 4.39 4.43 3ii6X1 THR 836 HB -0.06 -0.05 0.01 -0.04 4.32 4.19 3ii6X1 THR 836 HG23 -0.04 -0.30 0.08 -0.04 1.22 0.93 3ii6X1 ARG 837 H -0.02 0.29 0.14 -0.55 8.46 8.33 3ii6X1 ARG 837 HA -0.02 0.15 0.64 -0.75 4.34 4.36 3ii6X1 ARG 837 HB2 -0.01 -0.04 0.12 -0.04 1.90 1.93 3ii6X1 ARG 837 HB3 -0.01 0.05 -0.00 -0.04 1.80 1.80 3ii6X1 ARG 837 HG2 -0.01 0.07 0.07 -0.04 1.67 1.76 3ii6X1 ARG 837 HG3 -0.01 0.02 0.08 -0.04 1.67 1.72 3ii6X1 ARG 837 HD2 0.00 0.07 0.02 -0.04 3.22 3.28 3ii6X1 ARG 837 HD3 0.01 -0.04 0.04 -0.04 3.22 3.18 3ii6X1 LEU 838 H -0.04 0.06 -0.28 -0.55 8.37 7.56 3ii6X1 LEU 838 HA -0.04 0.15 0.32 -0.75 4.35 4.02 3ii6X1 LEU 838 HB2 -0.07 0.02 0.03 -0.04 1.64 1.58 3ii6X1 LEU 838 HB3 -0.09 0.07 -0.12 -0.04 1.64 1.46 3ii6X1 LEU 838 HG -0.03 -0.10 -0.05 -0.04 1.64 1.42 3ii6X1 LEU 838 HD13 -0.05 -0.03 -0.15 -0.04 0.93 0.65 3ii6X1 LEU 838 HD23 -0.05 0.02 -0.19 -0.04 0.89 0.63 3ii6X1 ALA 839 H -0.06 0.09 -0.19 -0.55 8.40 7.69 3ii6X1 ALA 839 HA -0.07 0.10 0.37 -0.75 4.34 3.99 3ii6X1 ALA 839 HB3 -0.05 0.05 0.15 -0.04 1.41 1.52 3ii6X1 ILE 840 H -0.04 0.37 -0.12 -0.55 8.25 7.92 3ii6X1 ILE 840 HA -0.03 0.06 0.63 -0.75 4.18 4.08 3ii6X1 ILE 840 HB -0.03 0.06 0.12 -0.04 1.89 2.00 3ii6X1 ILE 840 HG12 -0.03 0.04 0.02 -0.04 1.49 1.48 3ii6X1 ILE 840 HG13 -0.03 -0.09 0.02 -0.04 1.21 1.07 3ii6X1 ILE 840 HG23 -0.03 0.01 -0.06 -0.04 0.93 0.81 3ii6X1 ILE 840 HD13 -0.03 0.01 0.00 -0.04 0.88 0.82 3ii6X1 LYS 841 H -0.04 0.23 -0.35 -0.55 8.42 7.70 3ii6X1 LYS 841 HA -0.05 0.06 0.53 -0.75 4.32 4.12 3ii6X1 LYS 841 HB2 -0.05 -0.01 0.17 -0.04 1.87 1.94 3ii6X1 LYS 841 HB3 -0.06 0.01 -0.05 -0.04 1.79 1.66 3ii6X1 LYS 841 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.36 3ii6X1 LYS 841 HG3 -0.06 -0.01 0.03 -0.04 1.46 1.38 3ii6X1 LYS 841 HD2 -0.03 0.07 -0.04 -0.04 1.69 1.65 3ii6X1 LYS 841 HD3 -0.02 -0.08 -0.04 -0.04 1.68 1.50 3ii6X1 LYS 841 HE2 -0.03 0.06 -0.03 -0.04 2.99 2.95 3ii6X1 LYS 841 HE3 -0.06 -0.01 -0.06 -0.04 2.99 2.83 3ii6X1 ALA 842 H -0.05 0.41 -0.27 -0.55 8.40 7.94 3ii6X1 ALA 842 HA -0.05 -0.02 0.23 -0.75 4.34 3.75 3ii6X1 ALA 842 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 3ii6X1 LEU 843 H -0.02 0.32 -0.14 -0.55 8.37 7.99 3ii6X1 LEU 843 HA 0.03 0.05 0.20 -0.75 4.35 3.88 3ii6X1 LEU 843 HB2 -0.01 0.05 0.09 -0.04 1.64 1.73 3ii6X1 LEU 843 HB3 0.02 0.00 0.04 -0.04 1.64 1.66 3ii6X1 LEU 843 HG 0.00 0.01 0.02 -0.04 1.64 1.63 3ii6X1 LEU 843 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 3ii6X1 LEU 843 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.83 3ii6X1 GLU 844 H 0.01 0.49 -0.25 -0.55 8.60 8.29 3ii6X1 GLU 844 HA 0.19 0.04 0.49 -0.75 4.29 4.25 3ii6X1 GLU 844 HB2 -0.02 0.05 0.10 -0.04 2.09 2.18 3ii6X1 GLU 844 HB3 0.03 -0.02 -0.13 -0.04 1.99 1.84 3ii6X1 GLU 844 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 3ii6X1 GLU 844 HG3 -0.01 0.23 0.06 -0.04 2.34 2.57 3ii6X1 LEU 845 H -0.04 0.66 -0.00 -0.55 8.37 8.45 3ii6X1 LEU 845 HA -0.19 0.04 0.53 -0.75 4.35 3.98 3ii6X1 LEU 845 HB2 -0.10 0.09 0.03 -0.04 1.64 1.61 3ii6X1 LEU 845 HB3 -0.15 -0.02 -0.19 -0.04 1.64 1.24 3ii6X1 LEU 845 HG -0.44 -0.02 -0.03 -0.04 1.64 1.11 3ii6X1 LEU 845 HD13 -0.13 -0.02 -0.19 -0.04 0.93 0.54 3ii6X1 LEU 845 HD23 -1.17 -0.00 -0.09 -0.04 0.89 -0.42 3ii6X1 ARG 846 H 0.07 0.53 -0.31 -0.55 8.46 8.19 3ii6X1 ARG 846 HA 0.07 0.18 0.46 -0.75 4.34 4.29 3ii6X1 ARG 846 HB2 0.07 0.09 0.11 -0.04 1.90 2.13 3ii6X1 ARG 846 HB3 0.06 -0.03 -0.05 -0.04 1.80 1.74 3ii6X1 ARG 846 HG2 0.03 0.03 0.03 -0.04 1.67 1.72 3ii6X1 ARG 846 HG3 0.02 -0.07 -0.06 -0.04 1.67 1.53 3ii6X1 ARG 846 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.09 3ii6X1 ARG 846 HD3 0.02 -0.02 -0.15 -0.04 3.22 3.02 3ii6X1 PHE 847 H 0.26 0.41 -0.15 -0.55 8.34 8.31 3ii6X1 PHE 847 HA -0.05 0.04 0.52 -0.75 4.62 4.37 3ii6X1 PHE 847 HB2 -0.02 0.00 0.14 -0.04 3.15 3.23 3ii6X1 PHE 847 HB3 0.03 0.03 0.18 -0.04 3.06 3.26 3ii6X1 PHE 847 HD2 -0.42 0.01 -0.05 -0.04 7.28 6.77 3ii6X1 PHE 847 HE2 -0.16 -0.02 -0.02 -0.04 7.38 7.13 3ii6X1 PHE 847 HZ -0.09 -0.03 -0.00 -0.04 7.32 7.16 3ii6X1 HIS 848 H 0.37 0.31 -0.43 -0.55 8.41 8.12 3ii6X1 HIS 848 HA -0.06 0.15 0.65 -0.75 4.63 4.61 3ii6X1 HIS 848 HB2 0.42 -0.02 0.08 -0.04 3.26 3.71 3ii6X1 HIS 848 HB3 -0.10 0.01 0.17 -0.04 3.20 3.23 3ii6X1 HIS 848 HD2 -0.04 0.06 -0.27 -0.04 6.97 6.67 3ii6X1 HIS 848 HE1 0.16 -0.06 -0.05 -0.04 7.75 7.76 3ii6X1 GLY 849 H 0.02 0.40 -0.58 -0.55 8.43 7.72 3ii6X1 GLY 849 HA2 0.02 -0.00 0.20 -0.51 4.01 3.71 3ii6X1 GLY 849 HA3 0.06 -0.02 0.17 -0.51 4.01 3.71 3ii6X1 ALA 850 H 0.17 0.52 -0.07 -0.55 8.40 8.46 3ii6X1 ALA 850 HA 0.19 0.40 0.12 -0.75 4.34 4.30 3ii6X1 ALA 850 HB3 0.01 -0.09 -0.17 -0.04 1.41 1.12 3ii6X1 LYS 851 H 0.12 0.53 0.28 -0.55 8.42 8.79 3ii6X1 LYS 851 HA 0.05 0.11 0.87 -0.75 4.32 4.60 3ii6X1 LYS 851 HB2 0.08 0.17 0.18 -0.04 1.87 2.25 3ii6X1 LYS 851 HB3 0.08 -0.07 0.37 -0.04 1.79 2.13 3ii6X1 LYS 851 HG2 0.05 -0.11 -0.06 -0.04 1.46 1.30 3ii6X1 LYS 851 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.44 3ii6X1 LYS 851 HD2 0.05 0.04 0.02 -0.04 1.69 1.75 3ii6X1 LYS 851 HD3 0.06 0.09 0.02 -0.04 1.68 1.80 3ii6X1 LYS 851 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 3ii6X1 LYS 851 HE3 0.03 -0.07 -0.02 -0.04 2.99 2.88 3ii6X1 VAL 852 H 0.04 0.22 0.01 -0.55 8.24 7.96 3ii6X1 VAL 852 HA 0.04 0.28 1.14 -0.75 4.13 4.83 3ii6X1 VAL 852 HB -0.01 0.01 0.04 -0.04 2.12 2.11 3ii6X1 VAL 852 HG13 0.00 0.02 -0.14 -0.04 0.97 0.81 3ii6X1 VAL 852 HG23 -0.01 -0.03 -0.13 -0.04 0.95 0.74 3ii6X1 VAL 853 H 0.05 0.51 0.30 -0.55 8.24 8.55 3ii6X1 VAL 853 HA 0.07 0.02 0.47 -0.75 4.13 3.94 3ii6X1 VAL 853 HB 0.08 0.05 -0.20 -0.04 2.12 2.01 3ii6X1 VAL 853 HG13 0.15 0.01 -0.25 -0.04 0.97 0.83 3ii6X1 VAL 853 HG23 0.05 0.02 -0.12 -0.04 0.95 0.85 3ii6X1 SER 854 H 0.08 0.21 0.17 -0.55 8.46 8.37 3ii6X1 SER 854 HA 0.20 0.20 0.87 -0.75 4.49 5.01 3ii6X1 SER 854 HB2 0.01 -0.02 0.14 -0.04 3.95 4.04 3ii6X1 SER 854 HB3 0.14 0.04 0.07 -0.04 3.93 4.14 3ii6X1 CYS 855 H 0.15 0.07 -0.13 -0.55 8.50 8.05 3ii6X1 CYS 855 HA 0.00 0.13 0.87 -0.75 4.58 4.84 3ii6X1 CYS 855 HB2 -0.02 0.02 -0.16 -0.04 2.97 2.77 3ii6X1 CYS 855 HB3 -0.00 -0.02 0.02 -0.04 2.97 2.92 3ii6X1 LEU 856 H -0.55 0.11 0.01 -0.55 8.37 7.40 3ii6X1 LEU 856 HA -0.33 0.04 0.53 -0.75 4.35 3.83 3ii6X1 LEU 856 HB2 -1.22 -0.09 0.06 -0.04 1.64 0.35 3ii6X1 LEU 856 HB3 -0.66 0.03 0.09 -0.04 1.64 1.06 3ii6X1 LEU 856 HG -0.59 -0.06 -0.07 -0.04 1.64 0.88 3ii6X1 LEU 856 HD13 -0.53 0.01 -0.12 -0.04 0.93 0.25 3ii6X1 LEU 856 HD23 -0.72 0.02 -0.07 -0.04 0.89 0.07 3ii6X1 ALA 857 H -0.07 0.37 0.24 -0.55 8.40 8.39 3ii6X1 ALA 857 HA -0.22 0.15 0.61 -0.75 4.34 4.12 3ii6X1 ALA 857 HB3 -0.11 0.02 -0.16 -0.04 1.41 1.12 3ii6X1 GLU 858 H -0.39 0.17 0.14 -0.55 8.60 7.97 3ii6X1 GLU 858 HA -0.36 -0.05 0.29 -0.75 4.29 3.42 3ii6X1 GLU 858 HB2 -0.39 0.03 0.19 -0.04 2.09 1.87 3ii6X1 GLU 858 HB3 -0.18 0.04 0.19 -0.04 1.99 2.00 3ii6X1 GLU 858 HG2 -0.10 0.06 0.04 -0.04 2.34 2.30 3ii6X1 GLU 858 HG3 -0.08 0.08 -0.10 -0.04 2.34 2.19 3ii6X1 GLY 859 H 0.05 0.12 0.17 -0.55 8.43 8.23 3ii6X1 GLY 859 HA2 0.02 0.02 0.34 -0.51 4.01 3.89 3ii6X1 GLY 859 HA3 -0.00 0.18 0.83 -0.51 4.01 4.50 3ii6X1 VAL 860 H 0.03 0.32 -0.02 -0.55 8.24 8.02 3ii6X1 VAL 860 HA 0.07 0.11 0.77 -0.75 4.13 4.32 3ii6X1 VAL 860 HB 0.05 0.09 0.05 -0.04 2.12 2.27 3ii6X1 VAL 860 HG13 -0.00 0.06 0.02 -0.04 0.97 1.02 3ii6X1 VAL 860 HG23 -0.15 -0.03 -0.06 -0.04 0.95 0.67 3ii6X1 SER 861 H 0.15 0.35 0.46 -0.55 8.46 8.87 3ii6X1 SER 861 HA 0.05 0.25 0.84 -0.75 4.49 4.88 3ii6X1 SER 861 HB2 0.05 0.02 0.16 -0.04 3.95 4.14 3ii6X1 SER 861 HB3 0.09 0.14 0.14 -0.04 3.93 4.26 3ii6X1 HIS 862 H 0.17 0.32 0.29 -0.55 8.41 8.65 3ii6X1 HIS 862 HA 0.04 0.24 1.02 -0.75 4.63 5.18 3ii6X1 HIS 862 HB2 0.06 -0.06 -0.10 -0.04 3.26 3.13 3ii6X1 HIS 862 HB3 -0.07 0.02 -0.12 -0.04 3.20 2.99 3ii6X1 HIS 862 HD2 -0.46 -0.04 -0.13 -0.04 6.97 6.30 3ii6X1 HIS 862 HE1 -0.31 0.08 -0.06 -0.04 7.75 7.41 3ii6X1 VAL 863 H 0.01 0.75 0.40 -0.55 8.24 8.85 3ii6X1 VAL 863 HA -0.04 0.23 0.92 -0.75 4.13 4.48 3ii6X1 VAL 863 HB -0.20 0.01 0.09 -0.04 2.12 1.97 3ii6X1 VAL 863 HG13 -0.78 -0.02 -0.22 -0.04 0.97 -0.09 3ii6X1 VAL 863 HG23 -0.57 -0.01 -0.13 -0.04 0.95 0.19 3ii6X1 ILE 864 H -0.08 0.62 0.31 -0.55 8.25 8.55 3ii6X1 ILE 864 HA -0.05 0.30 1.14 -0.75 4.18 4.81 3ii6X1 ILE 864 HB -0.05 -0.08 0.06 -0.04 1.89 1.78 3ii6X1 ILE 864 HG12 0.03 -0.07 -0.45 -0.04 1.49 0.96 3ii6X1 ILE 864 HG13 0.02 0.01 -0.23 -0.04 1.21 0.97 3ii6X1 ILE 864 HG23 -0.00 0.00 -0.30 -0.04 0.93 0.59 3ii6X1 ILE 864 HD13 0.16 0.02 -0.26 -0.04 0.88 0.76 3ii6X1 ILE 865 H -0.09 0.44 0.28 -0.55 8.25 8.33 3ii6X1 ILE 865 HA -0.06 -0.04 0.56 -0.75 4.18 3.88 3ii6X1 ILE 865 HB -0.12 0.05 0.11 -0.04 1.89 1.89 3ii6X1 ILE 865 HG12 -0.15 -0.06 0.12 -0.04 1.49 1.36 3ii6X1 ILE 865 HG13 -0.15 0.04 -0.01 -0.04 1.21 1.06 3ii6X1 ILE 865 HG23 -0.36 0.06 0.04 -0.04 0.93 0.62 3ii6X1 ILE 865 HD13 -0.19 -0.02 -0.09 -0.04 0.88 0.54 3ii6X1 GLY 866 H -0.01 0.12 0.05 -0.55 8.43 8.04 3ii6X1 GLY 866 HA2 0.04 0.15 0.61 -0.51 4.01 4.30 3ii6X1 GLY 866 HA3 0.02 -0.08 0.44 -0.51 4.01 3.88 3ii6X1 GLU 867 H 0.06 0.07 0.13 -0.55 8.60 8.31 3ii6X1 GLU 867 HA 0.18 0.15 0.11 -0.75 4.29 3.98 3ii6X1 GLU 867 HB2 0.06 0.01 -0.03 -0.04 2.09 2.09 3ii6X1 GLU 867 HB3 0.06 0.08 0.05 -0.04 1.99 2.14 3ii6X1 GLU 867 HG2 0.05 0.04 0.07 -0.04 2.34 2.46 3ii6X1 GLU 867 HG3 0.04 -0.12 0.18 -0.04 2.34 2.40 3ii6X1 ASP 868 H 0.08 0.01 0.02 -0.55 8.40 7.96 3ii6X1 ASP 868 HA 0.12 0.10 0.65 -0.75 4.63 4.74 3ii6X1 ASP 868 HB2 0.06 0.02 0.18 -0.04 2.71 2.93 3ii6X1 ASP 868 HB3 0.07 -0.00 0.18 -0.04 2.70 2.91 3ii6X1 HIS 869 H 0.31 0.28 0.21 -0.55 8.41 8.66 3ii6X1 HIS 869 HA 0.10 0.19 0.82 -0.75 4.63 4.99 3ii6X1 HIS 869 HB2 0.05 0.04 0.14 -0.04 3.26 3.45 3ii6X1 HIS 869 HB3 0.07 -0.08 0.20 -0.04 3.20 3.34 3ii6X1 HIS 869 HD2 0.05 -0.06 0.03 -0.04 6.97 6.94 3ii6X1 HIS 869 HE1 0.04 -0.01 -0.08 -0.04 7.75 7.66 3ii6X1 SER 870 H 0.12 0.06 -0.29 -0.55 8.46 7.80 3ii6X1 SER 870 HA 0.08 0.10 0.04 -0.75 4.49 3.96 3ii6X1 SER 870 HB2 0.04 0.07 0.10 -0.04 3.95 4.11 3ii6X1 SER 870 HB3 0.06 0.01 0.11 -0.04 3.93 4.07 3ii6X1 ARG 871 H 0.10 0.10 -0.28 -0.55 8.46 7.83 3ii6X1 ARG 871 HA -0.01 0.16 0.69 -0.75 4.34 4.42 3ii6X1 ARG 871 HB2 0.02 0.02 -0.03 -0.04 1.90 1.87 3ii6X1 ARG 871 HB3 -0.36 -0.05 0.12 -0.04 1.80 1.47 3ii6X1 ARG 871 HG2 -0.03 0.07 -0.03 -0.04 1.67 1.64 3ii6X1 ARG 871 HG3 0.03 -0.13 -0.08 -0.04 1.67 1.45 3ii6X1 ARG 871 HD2 -0.01 -0.07 -0.08 -0.04 3.22 3.02 3ii6X1 ARG 871 HD3 0.04 0.24 -0.04 -0.04 3.22 3.42 3ii6X1 VAL 872 H 0.15 0.62 -0.29 -0.55 8.24 8.17 3ii6X1 VAL 872 HA 0.47 0.01 0.31 -0.75 4.13 4.16 3ii6X1 VAL 872 HB 0.15 0.11 0.08 -0.04 2.12 2.42 3ii6X1 VAL 872 HG13 0.12 -0.00 -0.10 -0.04 0.97 0.95 3ii6X1 VAL 872 HG23 0.01 -0.01 0.05 -0.04 0.95 0.96 3ii6X1 ALA 873 H 0.09 0.20 -0.18 -0.55 8.40 7.97 3ii6X1 ALA 873 HA 0.07 0.11 0.55 -0.75 4.34 4.31 3ii6X1 ALA 873 HB3 0.04 0.03 0.04 -0.04 1.41 1.47 3ii6X1 ASP 874 H 0.00 0.11 -0.10 -0.55 8.40 7.86 3ii6X1 ASP 874 HA -0.03 0.06 0.57 -0.75 4.63 4.48 3ii6X1 ASP 874 HB2 -0.19 0.19 0.23 -0.04 2.71 2.90 3ii6X1 ASP 874 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.68 3ii6X1 PHE 875 H -0.03 0.59 -0.09 -0.55 8.34 8.26 3ii6X1 PHE 875 HA 0.25 -0.02 0.18 -0.75 4.62 4.27 3ii6X1 PHE 875 HB2 0.12 0.14 0.06 -0.04 3.15 3.44 3ii6X1 PHE 875 HB3 0.28 -0.00 -0.14 -0.04 3.06 3.15 3ii6X1 PHE 875 HD2 -0.02 -0.02 -0.14 -0.04 7.28 7.06 3ii6X1 PHE 875 HE2 0.01 -0.05 -0.16 -0.04 7.38 7.14 3ii6X1 PHE 875 HZ 0.23 -0.07 -0.14 -0.04 7.32 7.30 3ii6X1 LYS 876 H 0.20 0.44 -0.21 -0.55 8.42 8.30 3ii6X1 LYS 876 HA -0.01 0.05 0.48 -0.75 4.32 4.09 3ii6X1 LYS 876 HB2 0.04 0.03 0.14 -0.04 1.87 2.04 3ii6X1 LYS 876 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 3ii6X1 LYS 876 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.40 3ii6X1 LYS 876 HG3 0.09 0.15 0.08 -0.04 1.46 1.75 3ii6X1 LYS 876 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.65 3ii6X1 LYS 876 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 3ii6X1 LYS 876 HE2 0.00 0.03 -0.02 -0.04 2.99 2.95 3ii6X1 LYS 876 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.89 3ii6X1 ALA 877 H 0.05 0.55 -0.15 -0.55 8.40 8.30 3ii6X1 ALA 877 HA -0.04 0.02 0.56 -0.75 4.34 4.13 3ii6X1 ALA 877 HB3 -0.07 -0.01 0.14 -0.04 1.41 1.43 3ii6X1 PHE 878 H 0.16 0.79 0.01 -0.55 8.34 8.75 3ii6X1 PHE 878 HA -0.05 0.01 0.34 -0.75 4.62 4.16 3ii6X1 PHE 878 HB2 0.01 0.06 0.08 -0.04 3.15 3.26 3ii6X1 PHE 878 HB3 -0.32 -0.05 -0.16 -0.04 3.06 2.50 3ii6X1 PHE 878 HD2 0.01 -0.01 -0.13 -0.04 7.28 7.11 3ii6X1 PHE 878 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.26 3ii6X1 PHE 878 HZ -0.03 0.02 -0.04 -0.04 7.32 7.23 3ii6X1 ARG 879 H 0.02 0.45 -0.40 -0.55 8.46 7.98 3ii6X1 ARG 879 HA -0.46 -0.10 0.22 -0.75 4.34 3.25 3ii6X1 ARG 879 HB2 -1.04 -0.02 0.04 -0.04 1.90 0.83 3ii6X1 ARG 879 HB3 -0.31 0.15 0.11 -0.04 1.80 1.71 3ii6X1 ARG 879 HG2 -0.36 0.01 -0.16 -0.04 1.67 1.12 3ii6X1 ARG 879 HG3 -1.10 -0.13 0.01 -0.04 1.67 0.41 3ii6X1 ARG 879 HD2 -0.37 0.02 -0.03 -0.04 3.22 2.81 3ii6X1 ARG 879 HD3 -0.32 -0.00 -0.09 -0.04 3.22 2.77 3ii6X1 ARG 880 H -0.07 0.40 -0.19 -0.55 8.46 8.05 3ii6X1 ARG 880 HA -0.05 0.05 0.61 -0.75 4.34 4.19 3ii6X1 ARG 880 HB2 -0.02 -0.00 0.04 -0.04 1.90 1.87 3ii6X1 ARG 880 HB3 -0.03 -0.05 0.15 -0.04 1.80 1.83 3ii6X1 ARG 880 HG2 -0.06 0.05 0.13 -0.04 1.67 1.74 3ii6X1 ARG 880 HG3 -0.04 0.09 0.20 -0.04 1.67 1.87 3ii6X1 ARG 880 HD2 -0.03 -0.06 0.01 -0.04 3.22 3.10 3ii6X1 ARG 880 HD3 -0.03 -0.03 0.03 -0.04 3.22 3.15 3ii6X1 THR 881 H 0.04 0.43 -0.39 -0.55 8.28 7.81 3ii6X1 THR 881 HA 0.09 0.12 0.51 -0.75 4.39 4.36 3ii6X1 THR 881 HB 0.14 -0.08 0.12 -0.04 4.32 4.46 3ii6X1 THR 881 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 3ii6X1 PHE 882 H 0.20 0.40 -0.32 -0.55 8.34 8.06 3ii6X1 PHE 882 HA 0.08 0.13 0.86 -0.75 4.62 4.93 3ii6X1 PHE 882 HB2 0.11 0.12 0.10 -0.04 3.15 3.43 3ii6X1 PHE 882 HB3 0.12 -0.34 0.10 -0.04 3.06 2.90 3ii6X1 PHE 882 HD2 0.25 -0.01 -0.38 -0.04 7.28 7.10 3ii6X1 PHE 882 HE2 0.09 0.02 -0.22 -0.04 7.38 7.23 3ii6X1 PHE 882 HZ -0.09 0.08 -0.35 -0.04 7.32 6.92 3ii6X1 LYS 883 H 0.08 0.04 0.19 -0.55 8.42 8.18 3ii6X1 LYS 883 HA 0.06 0.23 0.75 -0.75 4.32 4.61 3ii6X1 LYS 883 HB2 0.01 -0.07 0.18 -0.04 1.87 1.95 3ii6X1 LYS 883 HB3 0.02 0.02 -0.05 -0.04 1.79 1.74 3ii6X1 LYS 883 HG2 0.02 0.05 0.10 -0.04 1.46 1.59 3ii6X1 LYS 883 HG3 0.01 0.00 0.04 -0.04 1.46 1.48 3ii6X1 LYS 883 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 3ii6X1 LYS 883 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 3ii6X1 LYS 883 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 3ii6X1 LYS 883 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 3ii6X1 ARG 884 H 0.17 -0.10 0.02 -0.55 8.46 7.99 3ii6X1 ARG 884 HA 0.04 0.28 0.67 -0.75 4.34 4.57 3ii6X1 ARG 884 HB2 0.03 0.09 -0.05 -0.04 1.90 1.93 3ii6X1 ARG 884 HB3 0.05 -0.14 -0.02 -0.04 1.80 1.65 3ii6X1 ARG 884 HG2 0.04 0.01 0.00 -0.04 1.67 1.68 3ii6X1 ARG 884 HG3 0.11 -0.15 -0.02 -0.04 1.67 1.57 3ii6X1 ARG 884 HD2 0.07 0.10 -0.03 -0.04 3.22 3.32 3ii6X1 ARG 884 HD3 0.03 0.03 0.08 -0.04 3.22 3.32 3ii6X1 LYS 885 H 0.18 -0.04 -0.11 -0.55 8.42 7.90 3ii6X1 LYS 885 HA -0.20 0.03 0.28 -0.75 4.32 3.68 3ii6X1 LYS 885 HB2 -0.03 0.02 -0.46 -0.04 1.87 1.35 3ii6X1 LYS 885 HB3 -0.10 0.01 0.00 -0.04 1.79 1.66 3ii6X1 LYS 885 HG2 -0.03 0.06 -0.12 -0.04 1.46 1.33 3ii6X1 LYS 885 HG3 -0.07 -0.04 -0.06 -0.04 1.46 1.24 3ii6X1 LYS 885 HD2 -0.13 -0.01 -0.04 -0.04 1.69 1.47 3ii6X1 LYS 885 HD3 0.01 -0.13 -0.22 -0.04 1.68 1.29 3ii6X1 LYS 885 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.88 3ii6X1 LYS 885 HE3 -0.05 -0.11 -0.00 -0.04 2.99 2.79 3ii6X1 PHE 886 H 0.15 -0.12 -0.02 -0.55 8.34 7.80 3ii6X1 PHE 886 HA -0.15 0.31 0.62 -0.75 4.62 4.65 3ii6X1 PHE 886 HB2 -0.09 -0.05 -0.46 -0.04 3.15 2.51 3ii6X1 PHE 886 HB3 0.01 0.20 -0.28 -0.04 3.06 2.94 3ii6X1 PHE 886 HD2 0.01 0.03 -0.29 -0.04 7.28 7.00 3ii6X1 PHE 886 HE2 -0.54 -0.05 -0.20 -0.04 7.38 6.55 3ii6X1 PHE 886 HZ -0.10 0.19 -0.04 -0.04 7.32 7.33 3ii6X1 LYS 887 H -0.23 0.53 0.42 -0.55 8.42 8.58 3ii6X1 LYS 887 HA -0.14 0.17 0.92 -0.75 4.32 4.51 3ii6X1 LYS 887 HB2 -0.31 -0.10 -0.04 -0.04 1.87 1.38 3ii6X1 LYS 887 HB3 -0.17 -0.02 0.01 -0.04 1.79 1.57 3ii6X1 LYS 887 HG2 -0.35 0.15 0.13 -0.04 1.46 1.35 3ii6X1 LYS 887 HG3 -0.42 -0.06 0.03 -0.04 1.46 0.97 3ii6X1 LYS 887 HD2 -0.14 -0.01 0.02 -0.04 1.69 1.52 3ii6X1 LYS 887 HD3 -0.14 0.13 -0.01 -0.04 1.68 1.61 3ii6X1 LYS 887 HE2 -0.09 -0.11 -0.01 -0.04 2.99 2.73 3ii6X1 LYS 887 HE3 -0.06 0.02 0.00 -0.04 2.99 2.90 3ii6X1 ILE 888 H -0.07 0.20 0.17 -0.55 8.25 8.00 3ii6X1 ILE 888 HA -0.05 0.29 1.06 -0.75 4.18 4.73 3ii6X1 ILE 888 HB -0.02 -0.04 0.12 -0.04 1.89 1.90 3ii6X1 ILE 888 HG12 0.06 -0.01 -0.15 -0.04 1.49 1.35 3ii6X1 ILE 888 HG13 0.06 0.01 -0.46 -0.04 1.21 0.78 3ii6X1 ILE 888 HG23 -0.09 -0.01 -0.04 -0.04 0.93 0.75 3ii6X1 ILE 888 HD13 0.07 0.00 -0.11 -0.04 0.88 0.80 3ii6X1 LEU 889 H -0.06 0.53 0.42 -0.55 8.37 8.71 3ii6X1 LEU 889 HA -0.01 0.28 1.10 -0.75 4.35 4.96 3ii6X1 LEU 889 HB2 -0.08 -0.02 -0.13 -0.04 1.64 1.37 3ii6X1 LEU 889 HB3 -0.09 0.02 -0.04 -0.04 1.64 1.48 3ii6X1 LEU 889 HG -0.16 -0.04 -0.48 -0.04 1.64 0.91 3ii6X1 LEU 889 HD13 -1.00 -0.01 -0.15 -0.04 0.93 -0.27 3ii6X1 LEU 889 HD23 -0.20 0.03 -0.18 -0.04 0.89 0.51 3ii6X1 LYS 890 H 0.13 0.48 0.22 -0.55 8.42 8.69 3ii6X1 LYS 890 HA 0.08 0.19 0.82 -0.75 4.32 4.66 3ii6X1 LYS 890 HB2 0.31 -0.02 0.15 -0.04 1.87 2.27 3ii6X1 LYS 890 HB3 0.19 -0.22 0.07 -0.04 1.79 1.79 3ii6X1 LYS 890 HG2 0.15 -0.00 0.01 -0.04 1.46 1.58 3ii6X1 LYS 890 HG3 0.14 0.29 0.00 -0.04 1.46 1.85 3ii6X1 LYS 890 HD2 0.20 -0.12 -0.04 -0.04 1.69 1.69 3ii6X1 LYS 890 HD3 0.14 -0.06 -0.03 -0.04 1.68 1.69 3ii6X1 LYS 890 HE2 0.11 0.11 -0.11 -0.04 2.99 3.06 3ii6X1 LYS 890 HE3 0.09 0.07 -0.17 -0.04 2.99 2.94 3ii6X1 GLU 891 H 0.08 0.31 0.24 -0.55 8.60 8.68 3ii6X1 GLU 891 HA 0.04 0.07 0.27 -0.75 4.29 3.92 3ii6X1 GLU 891 HB2 0.06 -0.04 0.13 -0.04 2.09 2.20 3ii6X1 GLU 891 HB3 0.03 -0.02 -0.21 -0.04 1.99 1.75 3ii6X1 GLU 891 HG2 -0.00 -0.02 -0.03 -0.04 2.34 2.25 3ii6X1 GLU 891 HG3 0.02 0.15 0.18 -0.04 2.34 2.64 3ii6X1 SER 892 H 0.14 0.10 -0.42 -0.55 8.46 7.73 3ii6X1 SER 892 HA 0.04 0.05 0.30 -0.75 4.49 4.13 3ii6X1 SER 892 HB2 0.15 0.05 0.04 -0.04 3.95 4.16 3ii6X1 SER 892 HB3 0.12 0.01 0.02 -0.04 3.93 4.03 3ii6X1 TRP 893 H 0.10 0.32 -0.48 -0.55 7.97 7.37 3ii6X1 TRP 893 HA -1.14 0.06 0.48 -0.75 4.62 3.26 3ii6X1 TRP 893 HB2 -0.55 -0.03 0.03 -0.04 3.23 2.64 3ii6X1 TRP 893 HB3 -0.23 0.11 -0.00 -0.04 3.23 3.06 3ii6X1 TRP 893 HD1 -0.74 -0.02 -0.18 -0.04 7.22 6.23 3ii6X1 TRP 893 HE1 0.04 0.18 -0.34 -0.04 10.20 10.04 3ii6X1 TRP 893 HE3 -0.18 -0.02 -0.19 -0.04 7.59 7.16 3ii6X1 TRP 893 HZ2 0.10 0.08 -0.05 -0.04 7.44 7.54 3ii6X1 TRP 893 HZ3 -0.36 -0.01 -0.16 -0.04 7.13 6.56 3ii6X1 TRP 893 HH2 -0.54 0.05 -0.09 -0.04 7.19 6.57 3ii6X1 VAL 894 H -0.03 0.30 -0.21 -0.55 8.24 7.75 3ii6X1 VAL 894 HA -0.56 0.10 0.28 -0.75 4.13 3.19 3ii6X1 VAL 894 HB -0.11 0.08 0.09 -0.04 2.12 2.15 3ii6X1 VAL 894 HG13 -0.22 0.01 -0.19 -0.04 0.97 0.54 3ii6X1 VAL 894 HG23 -0.07 -0.00 -0.05 -0.04 0.95 0.79 3ii6X1 THR 895 H -0.10 0.24 -0.09 -0.55 8.28 7.79 3ii6X1 THR 895 HA -0.11 0.05 0.48 -0.75 4.39 4.06 3ii6X1 THR 895 HB -0.03 0.04 0.02 -0.04 4.32 4.31 3ii6X1 THR 895 HG23 -0.02 0.00 -0.23 -0.04 1.22 0.92 3ii6X1 ASP 896 H -0.11 0.70 -0.17 -0.55 8.40 8.27 3ii6X1 ASP 896 HA -0.03 0.01 0.44 -0.75 4.63 4.29 3ii6X1 ASP 896 HB2 -0.11 0.05 0.13 -0.04 2.71 2.74 3ii6X1 ASP 896 HB3 0.08 -0.02 0.01 -0.04 2.70 2.72 3ii6X1 SER 897 H -0.41 0.55 -0.24 -0.55 8.46 7.82 3ii6X1 SER 897 HA -0.25 0.29 0.33 -0.75 4.49 4.11 3ii6X1 SER 897 HB2 -0.59 0.04 0.19 -0.04 3.95 3.54 3ii6X1 SER 897 HB3 -0.58 -0.03 -0.09 -0.04 3.93 3.19 3ii6X1 ILE 898 H -0.26 0.48 -0.10 -0.55 8.25 7.81 3ii6X1 ILE 898 HA -0.34 0.02 0.09 -0.75 4.18 3.19 3ii6X1 ILE 898 HB -0.21 0.10 0.16 -0.04 1.89 1.90 3ii6X1 ILE 898 HG12 -1.19 0.02 -0.03 -0.04 1.49 0.25 3ii6X1 ILE 898 HG13 -0.29 -0.01 0.01 -0.04 1.21 0.87 3ii6X1 ILE 898 HG23 -0.19 -0.02 -0.10 -0.04 0.93 0.58 3ii6X1 ILE 898 HD13 -0.14 -0.01 -0.14 -0.04 0.88 0.55 3ii6X1 ASP 899 H -0.12 0.34 -0.43 -0.55 8.40 7.64 3ii6X1 ASP 899 HA -0.06 -0.03 0.21 -0.75 4.63 4.00 3ii6X1 ASP 899 HB2 -0.05 0.08 0.19 -0.04 2.71 2.89 3ii6X1 ASP 899 HB3 -0.03 -0.05 0.02 -0.04 2.70 2.59 3ii6X1 LYS 900 H -0.07 0.53 -0.10 -0.55 8.42 8.22 3ii6X1 LYS 900 HA -0.03 0.11 0.85 -0.75 4.32 4.50 3ii6X1 LYS 900 HB2 -0.03 0.09 0.12 -0.04 1.87 2.00 3ii6X1 LYS 900 HB3 -0.02 -0.05 0.17 -0.04 1.79 1.85 3ii6X1 LYS 900 HG2 -0.01 -0.03 -0.00 -0.04 1.46 1.38 3ii6X1 LYS 900 HG3 -0.02 -0.06 -0.12 -0.04 1.46 1.22 3ii6X1 LYS 900 HD2 0.02 -0.06 -0.00 -0.04 1.69 1.61 3ii6X1 LYS 900 HD3 0.01 0.03 -0.00 -0.04 1.68 1.68 3ii6X1 LYS 900 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 3ii6X1 LYS 900 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3ii6X1 CYS 901 H -0.09 0.41 -0.48 -0.55 8.50 7.78 3ii6X1 CYS 901 HA -0.08 -0.03 0.30 -0.75 4.58 4.01 3ii6X1 CYS 901 HB2 -0.03 -0.02 -0.46 -0.04 2.97 2.42 3ii6X1 CYS 901 HB3 -0.03 -0.05 0.11 -0.04 2.97 2.96 3ii6X1 GLU 902 H -0.12 0.39 -0.69 -0.55 8.60 7.64 3ii6X1 GLU 902 HA -0.14 -0.01 0.24 -0.75 4.29 3.62 3ii6X1 GLU 902 HB2 -0.03 -0.07 0.06 -0.04 2.09 2.01 3ii6X1 GLU 902 HB3 -0.04 0.10 0.26 -0.04 1.99 2.27 3ii6X1 GLU 902 HG2 -0.03 0.11 -0.21 -0.04 2.34 2.16 3ii6X1 GLU 902 HG3 -0.03 -0.03 -0.05 -0.04 2.34 2.19 3ii6X1 LEU 903 H -0.11 0.14 0.08 -0.55 8.37 7.93 3ii6X1 LEU 903 HA -0.21 -0.09 0.51 -0.75 4.35 3.81 3ii6X1 LEU 903 HB2 0.06 -0.05 0.17 -0.04 1.64 1.79 3ii6X1 LEU 903 HB3 0.20 0.11 0.12 -0.04 1.64 2.03 3ii6X1 LEU 903 HG -0.16 0.01 0.09 -0.04 1.64 1.54 3ii6X1 LEU 903 HD13 0.22 0.02 0.06 -0.04 0.93 1.19 3ii6X1 LEU 903 HD23 -0.34 -0.01 -0.09 -0.04 0.89 0.41 3ii6X1 GLN 904 H -0.11 0.03 0.24 -0.55 8.47 8.08 3ii6X1 GLN 904 HA 0.16 0.07 0.53 -0.75 4.36 4.36 3ii6X1 GLN 904 HB2 0.15 -0.06 -0.01 -0.04 2.15 2.19 3ii6X1 GLN 904 HB3 0.45 -0.04 0.10 -0.04 2.02 2.49 3ii6X1 GLN 904 HG2 -0.12 0.03 -0.15 -0.04 2.40 2.12 3ii6X1 GLN 904 HG3 0.09 -0.09 -0.12 -0.04 2.39 2.22 3ii6X1 GLN 904 HE21 0.01 -0.02 -0.11 -0.04 6.97 6.80 3ii6X1 GLN 904 HE22 -0.05 0.43 -0.19 -0.04 7.69 7.84 3ii6X1 GLU 905 H 0.31 0.13 0.06 -0.55 8.60 8.55 3ii6X1 GLU 905 HA 0.70 0.14 -0.71 -0.75 4.29 3.67 3ii6X1 GLU 905 HB2 0.23 0.06 -0.07 -0.04 2.09 2.27 3ii6X1 GLU 905 HB3 0.21 -0.30 0.19 -0.04 1.99 2.05 3ii6X1 GLU 905 HG2 0.46 -0.12 0.10 -0.04 2.34 2.75 3ii6X1 GLU 905 HG3 0.47 0.42 0.19 -0.04 2.34 3.38 3ii6X1 GLU 906 H 0.13 0.22 0.12 -0.55 8.60 8.53 3ii6X1 GLU 906 HA 0.02 0.04 -0.45 -0.75 4.29 3.15 3ii6X1 GLU 906 HB2 -0.04 0.08 0.14 -0.04 2.09 2.23 3ii6X1 GLU 906 HB3 -0.26 0.03 0.02 -0.04 1.99 1.74 3ii6X1 GLU 906 HG2 -1.08 0.01 -0.09 -0.04 2.34 1.14 3ii6X1 GLU 906 HG3 0.12 -0.10 0.08 -0.04 2.34 2.39 3ii6X1 ASN 907 H 0.08 0.12 0.14 -0.55 8.53 8.32 3ii6X1 ASN 907 HA 0.01 0.06 -0.02 -0.75 4.76 4.05 3ii6X1 ASN 907 HB2 0.02 0.04 0.01 -0.04 2.88 2.91 3ii6X1 ASN 907 HB3 0.00 0.07 0.06 -0.04 2.79 2.88 3ii6X1 ASN 907 HD21 -0.01 0.04 0.02 -0.04 7.03 7.04 3ii6X1 ASN 907 HD22 -0.01 0.06 -0.00 -0.04 7.74 7.74 3ii6X1 GLN 908 H 0.02 0.14 0.07 -0.55 8.47 8.15 3ii6X1 GLN 908 HA -0.14 0.07 0.62 -0.75 4.36 4.17 3ii6X1 GLN 908 HB2 -0.89 -0.01 0.02 -0.04 2.15 1.23 3ii6X1 GLN 908 HB3 -0.63 -0.01 0.02 -0.04 2.02 1.35 3ii6X1 GLN 908 HG2 -0.07 -0.02 0.10 -0.04 2.40 2.36 3ii6X1 GLN 908 HG3 0.06 0.18 0.13 -0.04 2.39 2.71 3ii6X1 GLN 908 HE21 0.15 0.02 0.04 -0.04 6.97 7.14 3ii6X1 GLN 908 HE22 0.16 -0.05 0.07 -0.04 7.69 7.83 3ii6X1 TYR 909 H 0.23 0.66 -0.01 -0.55 8.29 8.62 3ii6X1 TYR 909 HA 0.06 0.13 -0.07 -0.75 4.56 3.92 3ii6X1 TYR 909 HB2 -0.01 0.07 0.08 -0.04 3.06 3.15 3ii6X1 TYR 909 HB3 0.11 -0.23 0.15 -0.04 2.98 2.97 3ii6X1 TYR 909 HD2 0.18 -0.02 -0.20 -0.04 7.15 7.07 3ii6X1 TYR 909 HE2 0.21 0.02 -0.15 -0.04 6.85 6.89 3ii6X1 LEU 910 H 0.04 0.16 -0.41 -0.55 8.37 7.62 3ii6X1 LEU 910 HA 0.00 0.20 0.42 -0.75 4.35 4.22 3ii6X1 LEU 910 HB2 0.00 0.11 0.14 -0.04 1.64 1.85 3ii6X1 LEU 910 HB3 -0.01 -0.05 0.08 -0.04 1.64 1.62 3ii6X1 LEU 910 HG -0.00 -0.07 -0.10 -0.04 1.64 1.42 3ii6X1 LEU 910 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 3ii6X1 LEU 910 HD23 -0.05 -0.03 -0.03 -0.04 0.89 0.74 3ii6X1 ILE 911 H 0.03 0.17 0.11 -0.55 8.25 8.01 3ii6X1 ILE 911 HA 0.02 0.00 0.03 -0.75 4.18 3.48 3ii6X1 ILE 911 HB 0.01 -0.03 -0.02 -0.04 1.89 1.80 3ii6X1 ILE 911 HG12 0.02 0.08 -0.18 -0.04 1.49 1.38 3ii6X1 ILE 911 HG13 0.04 -0.03 -0.07 -0.04 1.21 1.11 3ii6X1 ILE 911 HG23 -0.01 0.11 -0.14 -0.04 0.93 0.86 3ii6X1 ILE 911 HD13 -0.02 0.00 -0.02 -0.04 0.88 0.80