============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 16 1.000 -49.992 13.217 -28.540 -99.200 -91.000 PHE 27 1.000 -44.526 -4.931 -26.884 -99.200 -91.000 TYR 31 0.840 -43.682 7.175 -23.314 -99.200 -91.000 TRP 35 1.040 -55.749 14.386 -28.046 -99.200 -91.000 TRP6 35 1.020 -57.734 13.426 -28.855 -99.200 -91.000 TYR 68 0.840 -57.622 -1.295 -41.998 -99.200 -91.000 HIS 77 0.900 -68.376 -4.860 -22.760 -99.200 -91.000 PHE 99 1.000 -58.842 0.959 -11.675 -99.200 -91.000 TYR 105 0.840 -58.080 -5.221 -10.737 -99.200 -91.000 HIS 109 0.900 -56.044 -5.478 -7.016 -99.200 -91.000 TYR 117 0.840 -66.197 -6.838 -9.099 -99.200 -91.000 TRP 121 1.040 -64.226 -8.254 -14.725 -99.200 -91.000 TRP6 121 1.020 -62.780 -8.794 -12.941 -99.200 -91.000 TYR 131 0.840 -67.848 -4.344 -32.626 -99.200 -91.000 HIS 139 0.900 -57.189 -10.232 -30.071 -99.200 -91.000 HIS 154 0.900 -66.742 -0.756 -19.505 -99.200 -91.000 PHE 160 1.000 -58.086 -4.973 -31.357 -99.200 -91.000 TYR 173 0.840 -54.334 -15.163 -41.471 -99.200 -91.000 HIS 174 0.900 -55.350 -21.422 -45.018 -99.200 -91.000 TRP 184 1.040 -53.309 -17.531 -23.326 -99.200 -91.000 TRP6 184 1.020 -51.108 -17.660 -22.488 -99.200 -91.000 HIS 192 0.900 -53.823 -29.185 -39.865 -99.200 -91.000 TYR 195 0.840 -53.723 -18.637 -36.340 -99.200 -91.000 HIS 197 0.900 -65.204 -14.897 -36.857 -99.200 -91.000 TRP 202 1.040 -57.897 -23.924 -27.288 -99.200 -91.000 TRP6 202 1.020 -58.032 -26.171 -28.004 -99.200 -91.000 TYR 204 0.840 -64.660 -16.529 -23.421 -99.200 -91.000 TRP 209 1.040 -57.510 -23.279 -16.407 -99.200 -91.000 TRP6 209 1.020 -55.305 -22.889 -15.693 -99.200 -91.000 PHE 214 1.000 -58.838 -16.311 -7.627 -99.200 -91.000 TYR 219 0.840 -51.832 -26.098 -21.659 -99.200 -91.000 TYR 248 0.840 -62.470 -28.338 -16.140 -99.200 -91.000 TRP 255 1.040 -60.024 -25.067 -23.784 -99.200 -91.000 TRP6 255 1.020 -59.796 -25.505 -21.466 -99.200 -91.000 PHE 265 1.000 -65.611 -15.460 -29.167 -99.200 -91.000 PHE 272 1.000 -68.735 -17.754 -18.836 -99.200 -91.000 TYR 282 0.840 -74.374 -21.424 -12.123 -99.200 -91.000 TYR 302 0.840 -63.679 14.401 -28.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6mA1 GLU 697 HA 0.00 -0.06 0.15 -0.75 4.29 3.62 2j6mA1 GLU 697 HB2 0.00 -0.32 0.23 -0.04 2.09 1.96 2j6mA1 GLU 697 HB3 0.01 -0.03 0.10 -0.04 1.99 2.03 2j6mA1 GLU 697 HG2 0.01 -0.12 0.09 -0.04 2.34 2.28 2j6mA1 GLU 697 HG3 0.01 0.08 0.02 -0.04 2.34 2.41 2j6mA1 ALA 698 H 0.00 0.06 0.09 -0.55 8.40 8.00 2j6mA1 ALA 698 HA 0.00 0.08 0.50 -0.75 4.34 4.18 2j6mA1 ALA 698 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 2j6mA1 PRO 699 HA 0.01 0.07 0.62 -0.51 4.44 4.63 2j6mA1 PRO 699 HB2 0.00 0.02 -0.05 -0.04 2.28 2.21 2j6mA1 PRO 699 HB3 0.00 0.04 0.07 -0.04 2.02 2.10 2j6mA1 PRO 699 HG2 -0.00 -0.01 0.15 -0.04 2.03 2.13 2j6mA1 PRO 699 HG3 0.00 0.02 0.09 -0.04 2.03 2.09 2j6mA1 PRO 699 HD2 -0.00 0.03 0.25 -0.04 3.68 3.92 2j6mA1 PRO 699 HD3 0.00 0.23 0.20 -0.04 3.65 4.04 2j6mA1 ASN 700 H 0.01 0.16 0.14 -0.55 8.53 8.29 2j6mA1 ASN 700 HA -0.03 0.08 0.50 -0.75 4.76 4.55 2j6mA1 ASN 700 HB2 0.03 0.06 0.14 -0.04 2.88 3.06 2j6mA1 ASN 700 HB3 0.01 -0.02 0.23 -0.04 2.79 2.98 2j6mA1 ASN 700 HD21 -0.41 0.06 -0.02 -0.04 7.03 6.62 2j6mA1 ASN 700 HD22 -0.09 -0.03 0.01 -0.04 7.74 7.58 2j6mA1 GLN 701 H -0.03 0.27 0.20 -0.55 8.47 8.36 2j6mA1 GLN 701 HA -0.03 0.18 0.62 -0.75 4.36 4.38 2j6mA1 GLN 701 HB2 -0.02 -0.01 0.10 -0.04 2.15 2.17 2j6mA1 GLN 701 HB3 -0.02 -0.03 0.15 -0.04 2.02 2.09 2j6mA1 GLN 701 HG2 -0.01 -0.03 -0.21 -0.04 2.40 2.11 2j6mA1 GLN 701 HG3 -0.01 0.22 0.02 -0.04 2.39 2.57 2j6mA1 GLN 701 HE21 -0.00 -0.05 0.01 -0.04 6.97 6.89 2j6mA1 GLN 701 HE22 -0.00 0.06 0.02 -0.04 7.69 7.73 2j6mA1 ALA 702 H -0.08 0.05 -0.50 -0.55 8.40 7.32 2j6mA1 ALA 702 HA -0.06 0.03 0.38 -0.75 4.34 3.94 2j6mA1 ALA 702 HB3 -0.14 0.06 -0.05 -0.04 1.41 1.24 2j6mA1 LEU 703 H -0.04 0.19 0.14 -0.55 8.37 8.11 2j6mA1 LEU 703 HA -0.03 0.12 0.82 -0.75 4.35 4.51 2j6mA1 LEU 703 HB2 -0.01 0.02 0.17 -0.04 1.64 1.78 2j6mA1 LEU 703 HB3 -0.00 -0.01 -0.04 -0.04 1.64 1.54 2j6mA1 LEU 703 HG -0.02 0.09 -0.04 -0.04 1.64 1.63 2j6mA1 LEU 703 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2j6mA1 LEU 703 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 2j6mA1 LEU 704 H -0.03 0.17 0.03 -0.55 8.37 7.99 2j6mA1 LEU 704 HA -0.05 0.11 0.51 -0.75 4.35 4.17 2j6mA1 LEU 704 HB2 -0.05 0.05 -0.01 -0.04 1.64 1.59 2j6mA1 LEU 704 HB3 -0.02 -0.03 0.10 -0.04 1.64 1.65 2j6mA1 LEU 704 HG -0.02 -0.03 -0.44 -0.04 1.64 1.12 2j6mA1 LEU 704 HD13 -0.04 -0.00 -0.08 -0.04 0.93 0.76 2j6mA1 LEU 704 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 2j6mA1 ARG 705 H -0.03 0.20 0.15 -0.55 8.46 8.23 2j6mA1 ARG 705 HA 0.02 0.13 0.85 -0.75 4.34 4.59 2j6mA1 ARG 705 HB2 0.04 0.11 0.08 -0.04 1.90 2.09 2j6mA1 ARG 705 HB3 -0.01 0.07 0.25 -0.04 1.80 2.07 2j6mA1 ARG 705 HG2 0.11 0.04 -0.14 -0.04 1.67 1.63 2j6mA1 ARG 705 HG3 0.09 -0.05 0.05 -0.04 1.67 1.72 2j6mA1 ARG 705 HD2 0.18 0.04 0.00 -0.04 3.22 3.39 2j6mA1 ARG 705 HD3 0.26 0.08 -0.01 -0.04 3.22 3.51 2j6mA1 ILE 706 H 0.03 0.17 0.19 -0.55 8.25 8.09 2j6mA1 ILE 706 HA 0.00 0.16 0.79 -0.75 4.18 4.39 2j6mA1 ILE 706 HB 0.03 -0.02 0.10 -0.04 1.89 1.96 2j6mA1 ILE 706 HG12 0.01 0.07 -0.04 -0.04 1.49 1.49 2j6mA1 ILE 706 HG13 0.02 -0.01 -0.01 -0.04 1.21 1.16 2j6mA1 ILE 706 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.78 2j6mA1 ILE 706 HD13 0.01 0.00 -0.12 -0.04 0.88 0.73 2j6mA1 LEU 707 H 0.03 0.67 0.39 -0.55 8.37 8.90 2j6mA1 LEU 707 HA 0.14 0.11 1.00 -0.75 4.35 4.85 2j6mA1 LEU 707 HB2 0.06 -0.04 -0.20 -0.04 1.64 1.41 2j6mA1 LEU 707 HB3 0.17 0.01 -0.14 -0.04 1.64 1.64 2j6mA1 LEU 707 HG -0.10 0.07 -0.48 -0.04 1.64 1.09 2j6mA1 LEU 707 HD13 -0.73 0.01 -0.38 -0.04 0.93 -0.21 2j6mA1 LEU 707 HD23 0.17 0.08 -0.28 -0.04 0.89 0.81 2j6mA1 LYS 708 H 0.14 0.16 0.11 -0.55 8.42 8.27 2j6mA1 LYS 708 HA 0.02 0.06 0.42 -0.75 4.32 4.07 2j6mA1 LYS 708 HB2 0.04 -0.03 0.03 -0.04 1.87 1.87 2j6mA1 LYS 708 HB3 0.00 -0.04 0.10 -0.04 1.79 1.81 2j6mA1 LYS 708 HG2 0.04 0.03 0.02 -0.04 1.46 1.51 2j6mA1 LYS 708 HG3 0.09 0.05 0.09 -0.04 1.46 1.64 2j6mA1 LYS 708 HD2 0.04 0.05 0.00 -0.04 1.69 1.74 2j6mA1 LYS 708 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 2j6mA1 LYS 708 HE2 0.00 -0.07 0.01 -0.04 2.99 2.90 2j6mA1 LYS 708 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 2j6mA1 GLU 709 H -0.08 0.14 0.16 -0.55 8.60 8.27 2j6mA1 GLU 709 HA -0.64 0.21 0.51 -0.75 4.29 3.62 2j6mA1 GLU 709 HB2 -0.12 -0.02 0.09 -0.04 2.09 2.00 2j6mA1 GLU 709 HB3 -0.16 -0.00 0.02 -0.04 1.99 1.80 2j6mA1 GLU 709 HG2 -0.39 0.07 0.09 -0.04 2.34 2.07 2j6mA1 GLU 709 HG3 -0.25 0.02 0.04 -0.04 2.34 2.11 2j6mA1 THR 710 H -0.12 0.01 -0.15 -0.55 8.28 7.47 2j6mA1 THR 710 HA -0.15 0.15 0.46 -0.75 4.39 4.10 2j6mA1 THR 710 HB -0.05 0.06 0.05 -0.04 4.32 4.34 2j6mA1 THR 710 HG23 -0.06 -0.01 0.01 -0.04 1.22 1.12 2j6mA1 GLU 711 H -0.10 0.09 -0.70 -0.55 8.60 7.34 2j6mA1 GLU 711 HA 0.08 0.17 0.33 -0.75 4.29 4.11 2j6mA1 GLU 711 HB2 0.21 -0.02 -0.01 -0.04 2.09 2.24 2j6mA1 GLU 711 HB3 0.70 0.01 -0.16 -0.04 1.99 2.50 2j6mA1 GLU 711 HG2 0.19 0.17 -0.12 -0.04 2.34 2.53 2j6mA1 GLU 711 HG3 0.12 0.00 -0.07 -0.04 2.34 2.36 2j6mA1 PHE 712 H -0.41 0.34 -0.48 -0.55 8.34 7.24 2j6mA1 PHE 712 HA 0.14 0.05 0.75 -0.75 4.62 4.81 2j6mA1 PHE 712 HB2 0.10 0.17 -0.09 -0.04 3.15 3.29 2j6mA1 PHE 712 HB3 0.36 -0.06 -0.14 -0.04 3.06 3.18 2j6mA1 PHE 712 HD2 0.00 -0.03 -0.34 -0.04 7.28 6.87 2j6mA1 PHE 712 HE2 -0.10 -0.01 -0.21 -0.04 7.38 7.02 2j6mA1 PHE 712 HZ -0.08 -0.07 -0.14 -0.04 7.32 6.98 2j6mA1 LYS 713 H 0.17 0.27 0.14 -0.55 8.42 8.45 2j6mA1 LYS 713 HA 0.03 0.14 0.88 -0.75 4.32 4.61 2j6mA1 LYS 713 HB2 0.06 -0.07 0.14 -0.04 1.87 1.96 2j6mA1 LYS 713 HB3 0.03 0.08 0.00 -0.04 1.79 1.86 2j6mA1 LYS 713 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.39 2j6mA1 LYS 713 HG3 -0.00 0.05 -0.11 -0.04 1.46 1.36 2j6mA1 LYS 713 HD2 0.06 -0.06 -0.19 -0.04 1.69 1.45 2j6mA1 LYS 713 HD3 0.05 -0.04 -0.05 -0.04 1.68 1.59 2j6mA1 LYS 713 HE2 0.01 0.03 -0.07 -0.04 2.99 2.92 2j6mA1 LYS 713 HE3 0.00 -0.05 -0.05 -0.04 2.99 2.86 2j6mA1 LYS 714 H 0.04 0.16 0.15 -0.55 8.42 8.22 2j6mA1 LYS 714 HA 0.07 0.07 0.52 -0.75 4.32 4.23 2j6mA1 LYS 714 HB2 -0.06 -0.02 0.07 -0.04 1.87 1.83 2j6mA1 LYS 714 HB3 -0.05 -0.03 -0.02 -0.04 1.79 1.65 2j6mA1 LYS 714 HG2 -0.07 0.04 -0.04 -0.04 1.46 1.35 2j6mA1 LYS 714 HG3 -0.02 0.04 0.01 -0.04 1.46 1.45 2j6mA1 LYS 714 HD2 -0.59 -0.02 -0.05 -0.04 1.69 0.99 2j6mA1 LYS 714 HD3 -1.37 -0.01 -0.05 -0.04 1.68 0.21 2j6mA1 LYS 714 HE2 -0.24 0.00 -0.10 -0.04 2.99 2.61 2j6mA1 LYS 714 HE3 -0.17 0.02 -0.04 -0.04 2.99 2.75 2j6mA1 ILE 715 H 0.10 0.32 0.23 -0.55 8.25 8.35 2j6mA1 ILE 715 HA 0.06 0.23 1.02 -0.75 4.18 4.73 2j6mA1 ILE 715 HB 0.05 -0.04 -0.10 -0.04 1.89 1.76 2j6mA1 ILE 715 HG12 0.04 0.06 -0.22 -0.04 1.49 1.33 2j6mA1 ILE 715 HG13 0.06 0.09 -0.59 -0.04 1.21 0.73 2j6mA1 ILE 715 HG23 0.03 0.00 -0.06 -0.04 0.93 0.86 2j6mA1 ILE 715 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.73 2j6mA1 LYS 716 H 0.16 0.19 0.25 -0.55 8.42 8.46 2j6mA1 LYS 716 HA 0.10 0.04 0.38 -0.75 4.32 4.08 2j6mA1 LYS 716 HB2 0.01 0.03 0.16 -0.04 1.87 2.03 2j6mA1 LYS 716 HB3 0.03 0.28 0.18 -0.04 1.79 2.24 2j6mA1 LYS 716 HG2 0.03 -0.11 -0.29 -0.04 1.46 1.05 2j6mA1 LYS 716 HG3 0.02 -0.02 -0.16 -0.04 1.46 1.26 2j6mA1 LYS 716 HD2 0.01 0.03 -0.07 -0.04 1.69 1.61 2j6mA1 LYS 716 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 2j6mA1 LYS 716 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 2j6mA1 LYS 716 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2j6mA1 VAL 717 H -0.04 0.15 0.18 -0.55 8.24 7.97 2j6mA1 VAL 717 HA -0.40 0.15 0.73 -0.75 4.13 3.86 2j6mA1 VAL 717 HB -0.14 0.04 0.06 -0.04 2.12 2.04 2j6mA1 VAL 717 HG13 -0.28 -0.01 -0.05 -0.04 0.97 0.59 2j6mA1 VAL 717 HG23 -0.31 0.01 0.02 -0.04 0.95 0.63 2j6mA1 LEU 718 H -0.18 0.34 0.45 -0.55 8.37 8.44 2j6mA1 LEU 718 HA -0.05 0.20 0.87 -0.75 4.35 4.62 2j6mA1 LEU 718 HB2 -0.05 0.01 -0.03 -0.04 1.64 1.54 2j6mA1 LEU 718 HB3 -0.03 -0.00 0.03 -0.04 1.64 1.60 2j6mA1 LEU 718 HG -0.02 -0.04 -0.38 -0.04 1.64 1.15 2j6mA1 LEU 718 HD13 -0.00 0.00 -0.21 -0.04 0.93 0.68 2j6mA1 LEU 718 HD23 -0.02 0.04 -0.03 -0.04 0.89 0.84 2j6mA1 GLY 719 H -0.16 0.12 0.27 -0.55 8.43 8.12 2j6mA1 GLY 719 HA2 -0.10 0.15 0.69 -0.51 4.01 4.25 2j6mA1 GLY 719 HA3 -0.09 0.08 0.41 -0.51 4.01 3.89 2j6mA1 SER 720 H -0.13 0.24 0.01 -0.55 8.46 8.03 2j6mA1 SER 720 HA -0.20 0.04 0.63 -0.75 4.49 4.22 2j6mA1 SER 720 HB2 -0.12 0.06 0.14 -0.04 3.95 4.00 2j6mA1 SER 720 HB3 -0.14 -0.02 0.10 -0.04 3.93 3.82 2j6mA1 GLY 721 H -0.34 0.46 -0.53 -0.55 8.43 7.48 2j6mA1 GLY 721 HA2 -0.35 -0.00 0.29 -0.51 4.01 3.44 2j6mA1 GLY 721 HA3 -1.01 0.07 0.28 -0.51 4.01 2.84 2j6mA1 ALA 722 H -0.20 0.13 0.16 -0.55 8.40 7.95 2j6mA1 ALA 722 HA -0.08 0.12 0.39 -0.75 4.34 4.01 2j6mA1 ALA 722 HB3 0.01 0.00 0.10 -0.04 1.41 1.49 2j6mA1 PHE 723 H -0.31 -0.02 -0.29 -0.55 8.34 7.17 2j6mA1 PHE 723 HA -0.00 0.11 0.53 -0.75 4.62 4.50 2j6mA1 PHE 723 HB2 -0.01 0.02 0.03 -0.04 3.15 3.15 2j6mA1 PHE 723 HB3 -0.01 -0.01 0.04 -0.04 3.06 3.03 2j6mA1 PHE 723 HD2 -0.01 -0.01 -0.13 -0.04 7.28 7.09 2j6mA1 PHE 723 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.30 2j6mA1 PHE 723 HZ -0.03 0.01 -0.01 -0.04 7.32 7.25 2j6mA1 GLY 724 H -0.59 0.13 -0.36 -0.55 8.43 7.06 2j6mA1 GLY 724 HA2 -0.05 -0.04 0.49 -0.51 4.01 3.90 2j6mA1 GLY 724 HA3 0.04 0.03 0.59 -0.51 4.01 4.15 2j6mA1 THR 725 H -0.04 0.18 0.24 -0.55 8.28 8.12 2j6mA1 THR 725 HA -0.20 0.08 0.82 -0.75 4.39 4.34 2j6mA1 THR 725 HB -0.43 -0.05 0.03 -0.04 4.32 3.83 2j6mA1 THR 725 HG23 -0.11 -0.02 0.07 -0.04 1.22 1.12 2j6mA1 VAL 726 H -0.22 0.14 0.29 -0.55 8.24 7.90 2j6mA1 VAL 726 HA 0.06 0.30 1.00 -0.75 4.13 4.74 2j6mA1 VAL 726 HB -0.05 -0.16 0.19 -0.04 2.12 2.06 2j6mA1 VAL 726 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 2j6mA1 VAL 726 HG23 0.02 0.05 -0.08 -0.04 0.95 0.89 2j6mA1 TYR 727 H 0.24 0.65 0.37 -0.55 8.29 9.01 2j6mA1 TYR 727 HA -0.01 0.16 1.35 -0.75 4.56 5.30 2j6mA1 TYR 727 HB2 0.00 -0.03 0.08 -0.04 3.06 3.07 2j6mA1 TYR 727 HB3 0.01 0.14 0.20 -0.04 2.98 3.29 2j6mA1 TYR 727 HD2 0.00 0.09 -0.13 -0.04 7.15 7.07 2j6mA1 TYR 727 HE2 0.00 0.02 -0.12 -0.04 6.85 6.72 2j6mA1 LYS 728 H 0.12 0.68 0.46 -0.55 8.42 9.13 2j6mA1 LYS 728 HA 0.03 0.18 0.74 -0.75 4.32 4.52 2j6mA1 LYS 728 HB2 0.02 0.03 0.06 -0.04 1.87 1.93 2j6mA1 LYS 728 HB3 0.05 -0.10 0.12 -0.04 1.79 1.83 2j6mA1 LYS 728 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.40 2j6mA1 LYS 728 HG3 0.01 0.02 0.14 -0.04 1.46 1.59 2j6mA1 LYS 728 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 2j6mA1 LYS 728 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 2j6mA1 LYS 728 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 2j6mA1 LYS 728 HE3 -0.00 0.06 -0.04 -0.04 2.99 2.96 2j6mA1 GLY 729 H 0.04 0.32 0.35 -0.55 8.43 8.58 2j6mA1 GLY 729 HA2 0.07 0.03 0.40 -0.51 4.01 4.00 2j6mA1 GLY 729 HA3 0.07 0.06 0.38 -0.51 4.01 4.01 2j6mA1 LEU 730 H 0.12 0.49 0.13 -0.55 8.37 8.57 2j6mA1 LEU 730 HA 0.10 0.28 0.98 -0.75 4.35 4.96 2j6mA1 LEU 730 HB2 0.08 0.04 0.05 -0.04 1.64 1.77 2j6mA1 LEU 730 HB3 0.08 -0.00 -0.12 -0.04 1.64 1.55 2j6mA1 LEU 730 HG 0.04 0.03 -0.28 -0.04 1.64 1.39 2j6mA1 LEU 730 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.80 2j6mA1 LEU 730 HD23 0.03 -0.00 -0.22 -0.04 0.89 0.66 2j6mA1 TRP 731 H 0.21 0.29 0.23 -0.55 7.97 8.15 2j6mA1 TRP 731 HA 0.13 0.23 1.00 -0.75 4.62 5.22 2j6mA1 TRP 731 HB2 -0.07 -0.02 -0.24 -0.04 3.23 2.86 2j6mA1 TRP 731 HB3 -0.07 0.02 0.05 -0.04 3.23 3.20 2j6mA1 TRP 731 HD1 0.24 0.25 -0.28 -0.04 7.22 7.39 2j6mA1 TRP 731 HE1 0.10 -0.07 -0.20 -0.04 10.20 9.99 2j6mA1 TRP 731 HE3 -0.11 -0.02 -0.13 -0.04 7.59 7.29 2j6mA1 TRP 731 HZ2 0.02 -0.04 -0.11 -0.04 7.44 7.27 2j6mA1 TRP 731 HZ3 -0.05 0.03 -0.09 -0.04 7.13 6.97 2j6mA1 TRP 731 HH2 0.07 0.06 -0.08 -0.04 7.19 7.19 2j6mA1 ILE 732 H 0.04 0.81 0.22 -0.55 8.25 8.77 2j6mA1 ILE 732 HA -0.36 0.34 1.12 -0.75 4.18 4.53 2j6mA1 ILE 732 HB -0.06 0.04 0.23 -0.04 1.89 2.06 2j6mA1 ILE 732 HG12 -0.07 -0.04 -0.07 -0.04 1.49 1.28 2j6mA1 ILE 732 HG13 -0.06 -0.04 -0.39 -0.04 1.21 0.68 2j6mA1 ILE 732 HG23 -0.13 0.06 0.04 -0.04 0.93 0.86 2j6mA1 ILE 732 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.72 2j6mA1 PRO 733 HA -0.57 0.02 0.28 -0.51 4.44 3.66 2j6mA1 PRO 733 HB2 -0.42 -0.05 -0.16 -0.04 2.28 1.61 2j6mA1 PRO 733 HB3 -0.56 0.02 0.03 -0.04 2.02 1.47 2j6mA1 PRO 733 HG2 -0.96 0.04 -0.09 -0.04 2.03 0.98 2j6mA1 PRO 733 HG3 -1.89 0.07 -0.08 -0.04 2.03 0.09 2j6mA1 PRO 733 HD2 -0.69 0.35 0.14 -0.04 3.68 3.44 2j6mA1 PRO 733 HD3 -1.67 0.11 -0.33 -0.04 3.65 1.72 2j6mA1 GLU 734 H -0.07 0.09 0.05 -0.55 8.60 8.13 2j6mA1 GLU 734 HA -0.01 0.02 0.27 -0.75 4.29 3.82 2j6mA1 GLU 734 HB2 -0.02 0.01 0.07 -0.04 2.09 2.12 2j6mA1 GLU 734 HB3 0.00 0.03 0.10 -0.04 1.99 2.08 2j6mA1 GLU 734 HG2 0.05 -0.03 0.12 -0.04 2.34 2.44 2j6mA1 GLU 734 HG3 0.04 0.05 0.05 -0.04 2.34 2.44 2j6mA1 GLY 735 H -0.03 0.23 -0.06 -0.55 8.43 8.03 2j6mA1 GLY 735 HA2 -0.05 0.19 0.77 -0.51 4.01 4.40 2j6mA1 GLY 735 HA3 -0.03 0.01 0.37 -0.51 4.01 3.85 2j6mA1 GLU 736 H -0.10 0.02 -0.20 -0.55 8.60 7.77 2j6mA1 GLU 736 HA -0.03 0.20 0.69 -0.75 4.29 4.39 2j6mA1 GLU 736 HB2 -0.22 -0.02 -0.20 -0.04 2.09 1.61 2j6mA1 GLU 736 HB3 -0.08 0.07 -0.14 -0.04 1.99 1.80 2j6mA1 GLU 736 HG2 -0.03 0.10 -0.29 -0.04 2.34 2.07 2j6mA1 GLU 736 HG3 -0.08 -0.10 -0.19 -0.04 2.34 1.94 2j6mA1 LYS 737 H -0.11 -0.07 0.04 -0.55 8.42 7.72 2j6mA1 LYS 737 HA -0.08 0.01 0.34 -0.75 4.32 3.83 2j6mA1 LYS 737 HB2 -0.04 -0.07 -0.09 -0.04 1.87 1.62 2j6mA1 LYS 737 HB3 -0.04 0.33 -0.01 -0.04 1.79 2.03 2j6mA1 LYS 737 HG2 -0.03 0.04 0.17 -0.04 1.46 1.60 2j6mA1 LYS 737 HG3 -0.04 -0.02 0.02 -0.04 1.46 1.38 2j6mA1 LYS 737 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 2j6mA1 LYS 737 HD3 -0.02 -0.00 -0.00 -0.04 1.68 1.61 2j6mA1 LYS 737 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2j6mA1 LYS 737 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2j6mA1 VAL 738 H -0.17 0.29 0.10 -0.55 8.24 7.91 2j6mA1 VAL 738 HA -0.08 0.33 0.54 -0.75 4.13 4.16 2j6mA1 VAL 738 HB -0.15 0.02 -0.02 -0.04 2.12 1.92 2j6mA1 VAL 738 HG13 -0.03 0.06 -0.13 -0.04 0.97 0.83 2j6mA1 VAL 738 HG23 -0.34 -0.05 -0.26 -0.04 0.95 0.26 2j6mA1 LYS 739 H -0.08 0.44 0.23 -0.55 8.42 8.45 2j6mA1 LYS 739 HA -0.13 0.34 0.99 -0.75 4.32 4.76 2j6mA1 LYS 739 HB2 -0.03 -0.07 -0.04 -0.04 1.87 1.68 2j6mA1 LYS 739 HB3 -0.02 -0.03 -0.04 -0.04 1.79 1.66 2j6mA1 LYS 739 HG2 -0.05 0.06 -0.18 -0.04 1.46 1.25 2j6mA1 LYS 739 HG3 -0.06 -0.06 -0.44 -0.04 1.46 0.86 2j6mA1 LYS 739 HD2 -0.02 -0.05 -0.20 -0.04 1.69 1.38 2j6mA1 LYS 739 HD3 -0.01 -0.01 -0.14 -0.04 1.68 1.47 2j6mA1 LYS 739 HE2 -0.04 0.03 -0.15 -0.04 2.99 2.79 2j6mA1 LYS 739 HE3 -0.02 0.03 -0.05 -0.04 2.99 2.90 2j6mA1 ILE 740 H 0.00 0.45 0.32 -0.55 8.25 8.47 2j6mA1 ILE 740 HA 0.01 0.38 1.13 -0.75 4.18 4.95 2j6mA1 ILE 740 HB 0.23 -0.03 0.07 -0.04 1.89 2.12 2j6mA1 ILE 740 HG12 -0.06 0.03 -0.27 -0.04 1.49 1.15 2j6mA1 ILE 740 HG13 -0.23 -0.09 -0.73 -0.04 1.21 0.12 2j6mA1 ILE 740 HG23 0.12 0.05 -0.03 -0.04 0.93 1.02 2j6mA1 ILE 740 HD13 -0.41 -0.01 -0.15 -0.04 0.88 0.27 2j6mA1 PRO 741 HA 0.04 0.17 0.63 -0.51 4.44 4.77 2j6mA1 PRO 741 HB2 0.01 -0.05 0.18 -0.04 2.28 2.37 2j6mA1 PRO 741 HB3 0.00 0.05 0.17 -0.04 2.02 2.19 2j6mA1 PRO 741 HG2 0.00 0.05 0.13 -0.04 2.03 2.17 2j6mA1 PRO 741 HG3 0.01 0.00 0.10 -0.04 2.03 2.10 2j6mA1 PRO 741 HD2 0.02 0.04 0.40 -0.04 3.68 4.11 2j6mA1 PRO 741 HD3 0.01 0.24 0.30 -0.04 3.65 4.16 2j6mA1 VAL 742 H 0.02 0.61 0.41 -0.55 8.24 8.74 2j6mA1 VAL 742 HA -0.01 0.06 0.87 -0.75 4.13 4.29 2j6mA1 VAL 742 HB -0.14 0.10 -0.07 -0.04 2.12 1.97 2j6mA1 VAL 742 HG13 0.03 0.05 -0.41 -0.04 0.97 0.60 2j6mA1 VAL 742 HG23 -0.07 -0.02 -0.51 -0.04 0.95 0.31 2j6mA1 ALA 743 H -0.06 0.74 0.19 -0.55 8.40 8.72 2j6mA1 ALA 743 HA 0.00 0.43 0.93 -0.75 4.34 4.95 2j6mA1 ALA 743 HB3 -0.01 -0.04 -0.01 -0.04 1.41 1.31 2j6mA1 ILE 744 H 0.05 0.41 0.24 -0.55 8.25 8.40 2j6mA1 ILE 744 HA -0.10 0.36 1.05 -0.75 4.18 4.74 2j6mA1 ILE 744 HB 0.02 -0.09 0.04 -0.04 1.89 1.82 2j6mA1 ILE 744 HG12 -0.39 0.06 -0.29 -0.04 1.49 0.82 2j6mA1 ILE 744 HG13 -0.12 -0.06 -0.85 -0.04 1.21 0.14 2j6mA1 ILE 744 HG23 -0.09 -0.00 -0.22 -0.04 0.93 0.57 2j6mA1 ILE 744 HD13 -0.06 0.00 -0.30 -0.04 0.88 0.48 2j6mA1 LYS 745 H -0.02 0.70 0.31 -0.55 8.42 8.87 2j6mA1 LYS 745 HA 0.11 0.30 1.19 -0.75 4.32 5.16 2j6mA1 LYS 745 HB2 0.06 -0.03 -0.05 -0.04 1.87 1.81 2j6mA1 LYS 745 HB3 0.03 -0.03 0.13 -0.04 1.79 1.88 2j6mA1 LYS 745 HG2 0.08 -0.04 -0.37 -0.04 1.46 1.09 2j6mA1 LYS 745 HG3 0.12 0.15 -0.14 -0.04 1.46 1.55 2j6mA1 LYS 745 HD2 0.11 -0.01 -0.08 -0.04 1.69 1.67 2j6mA1 LYS 745 HD3 0.05 -0.04 -0.06 -0.04 1.68 1.59 2j6mA1 LYS 745 HE2 0.09 -0.01 -0.13 -0.04 2.99 2.89 2j6mA1 LYS 745 HE3 0.25 0.03 -0.13 -0.04 2.99 3.09 2j6mA1 GLU 746 H 0.11 0.36 0.20 -0.55 8.60 8.73 2j6mA1 GLU 746 HA 0.04 0.37 0.99 -0.75 4.29 4.93 2j6mA1 GLU 746 HB2 0.04 0.03 -0.18 -0.04 2.09 1.95 2j6mA1 GLU 746 HB3 0.04 -0.07 -0.17 -0.04 1.99 1.75 2j6mA1 GLU 746 HG2 0.16 -0.04 0.04 -0.04 2.34 2.47 2j6mA1 GLU 746 HG3 0.08 0.17 -0.32 -0.04 2.34 2.23 2j6mA1 LEU 747 H 0.04 0.26 0.11 -0.55 8.37 8.24 2j6mA1 LEU 747 HA 0.08 0.04 0.41 -0.75 4.35 4.14 2j6mA1 ARG 748 H 0.06 0.18 0.54 -0.55 8.46 8.69 2j6mA1 ARG 748 HA -0.00 -0.17 0.43 -0.75 4.34 3.85 2j6mA1 ARG 748 HB2 0.04 0.20 -0.06 -0.04 1.90 2.04 2j6mA1 ARG 748 HB3 0.02 -0.33 0.20 -0.04 1.80 1.64 2j6mA1 ARG 748 HG2 -0.03 0.13 -0.27 -0.04 1.67 1.46 2j6mA1 ARG 748 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 2j6mA1 ARG 748 HD2 -0.01 -0.06 -0.12 -0.04 3.22 2.98 2j6mA1 ARG 748 HD3 -0.03 0.02 -0.06 -0.04 3.22 3.11 2j6mA1 GLU 749 H 0.02 0.04 0.22 -0.55 8.60 8.34 2j6mA1 GLU 749 HA 0.03 0.14 0.72 -0.75 4.29 4.43 2j6mA1 GLU 749 HB2 0.02 -0.00 -0.20 -0.04 2.09 1.87 2j6mA1 GLU 749 HB3 0.02 -0.17 0.16 -0.04 1.99 1.95 2j6mA1 GLU 749 HG2 0.03 0.05 0.03 -0.04 2.34 2.40 2j6mA1 GLU 749 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.26 2j6mA1 ALA 750 H 0.02 0.03 0.17 -0.55 8.40 8.07 2j6mA1 ALA 750 HA 0.01 0.05 0.39 -0.75 4.34 4.05 2j6mA1 ALA 750 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 2j6mA1 THR 751 H 0.01 0.13 0.14 -0.55 8.28 8.01 2j6mA1 THR 751 HA 0.01 0.17 0.83 -0.75 4.39 4.65 2j6mA1 THR 751 HB 0.01 -0.04 0.25 -0.04 4.32 4.50 2j6mA1 THR 751 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 2j6mA1 SER 752 H 0.01 0.29 0.08 -0.55 8.46 8.30 2j6mA1 SER 752 HA 0.01 0.28 0.93 -0.75 4.49 4.95 2j6mA1 SER 752 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 2j6mA1 SER 752 HB3 0.01 0.08 0.01 -0.04 3.93 3.99 2j6mA1 PRO 753 HA 0.00 0.06 0.35 -0.51 4.44 4.35 2j6mA1 PRO 753 HB2 0.00 0.00 0.05 -0.04 2.28 2.29 2j6mA1 PRO 753 HB3 0.00 0.07 0.07 -0.04 2.02 2.13 2j6mA1 PRO 753 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 2j6mA1 PRO 753 HG3 0.00 0.08 0.08 -0.04 2.03 2.16 2j6mA1 PRO 753 HD2 0.01 0.09 0.30 -0.04 3.68 4.04 2j6mA1 PRO 753 HD3 0.01 0.36 0.05 -0.04 3.65 4.02 2j6mA1 LYS 754 H 0.00 0.04 -0.50 -0.55 8.42 7.41 2j6mA1 LYS 754 HA -0.00 0.10 0.40 -0.75 4.32 4.06 2j6mA1 LYS 754 HB2 0.00 0.04 -0.04 -0.04 1.87 1.84 2j6mA1 LYS 754 HB3 0.00 0.05 0.06 -0.04 1.79 1.86 2j6mA1 LYS 754 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 2j6mA1 LYS 754 HG3 0.01 -0.08 0.01 -0.04 1.46 1.36 2j6mA1 LYS 754 HD2 0.00 0.03 0.01 -0.04 1.69 1.70 2j6mA1 LYS 754 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 2j6mA1 LYS 754 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 2j6mA1 LYS 754 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 2j6mA1 ALA 755 H 0.01 0.24 0.05 -0.55 8.40 8.15 2j6mA1 ALA 755 HA 0.01 0.06 0.53 -0.75 4.34 4.19 2j6mA1 ALA 755 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 2j6mA1 ASN 756 H 0.01 0.36 -0.15 -0.55 8.53 8.20 2j6mA1 ASN 756 HA 0.01 -0.01 0.35 -0.75 4.76 4.35 2j6mA1 ASN 756 HB2 0.01 0.13 0.04 -0.04 2.88 3.02 2j6mA1 ASN 756 HB3 0.01 0.01 -0.03 -0.04 2.79 2.74 2j6mA1 ASN 756 HD21 0.01 -0.08 -0.29 -0.04 7.03 6.64 2j6mA1 ASN 756 HD22 0.01 -0.00 -0.74 -0.04 7.74 6.97 2j6mA1 LYS 757 H -0.00 0.37 -0.42 -0.55 8.42 7.82 2j6mA1 LYS 757 HA -0.01 0.03 0.39 -0.75 4.32 3.99 2j6mA1 LYS 757 HB2 -0.01 0.03 0.13 -0.04 1.87 1.97 2j6mA1 LYS 757 HB3 -0.01 0.15 0.16 -0.04 1.79 2.05 2j6mA1 LYS 757 HG2 -0.03 -0.04 -0.07 -0.04 1.46 1.28 2j6mA1 LYS 757 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 2j6mA1 LYS 757 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2j6mA1 LYS 757 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.55 2j6mA1 LYS 757 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.90 2j6mA1 LYS 757 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.87 2j6mA1 GLU 758 H -0.01 0.35 -0.06 -0.55 8.60 8.33 2j6mA1 GLU 758 HA -0.02 0.09 0.53 -0.75 4.29 4.14 2j6mA1 GLU 758 HB2 -0.01 0.08 0.18 -0.04 2.09 2.30 2j6mA1 GLU 758 HB3 -0.03 0.02 0.07 -0.04 1.99 2.01 2j6mA1 GLU 758 HG2 -0.03 0.04 0.05 -0.04 2.34 2.37 2j6mA1 GLU 758 HG3 -0.02 0.00 0.09 -0.04 2.34 2.38 2j6mA1 ILE 759 H 0.00 0.41 -0.06 -0.55 8.25 8.05 2j6mA1 ILE 759 HA 0.01 0.03 0.39 -0.75 4.18 3.85 2j6mA1 ILE 759 HB 0.02 0.00 0.06 -0.04 1.89 1.93 2j6mA1 ILE 759 HG12 0.01 -0.02 -0.27 -0.04 1.49 1.18 2j6mA1 ILE 759 HG13 0.02 -0.04 0.01 -0.04 1.21 1.16 2j6mA1 ILE 759 HG23 0.01 0.02 0.01 -0.04 0.93 0.93 2j6mA1 ILE 759 HD13 0.03 -0.00 -0.07 -0.04 0.88 0.80 2j6mA1 LEU 760 H 0.00 0.42 -0.41 -0.55 8.37 7.83 2j6mA1 LEU 760 HA 0.02 0.04 0.51 -0.75 4.35 4.16 2j6mA1 LEU 760 HB2 0.01 0.20 0.10 -0.04 1.64 1.90 2j6mA1 LEU 760 HB3 0.02 -0.03 -0.00 -0.04 1.64 1.59 2j6mA1 LEU 760 HG 0.01 0.02 -0.02 -0.04 1.64 1.61 2j6mA1 LEU 760 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.84 2j6mA1 LEU 760 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2j6mA1 ASP 761 H -0.00 0.32 -0.22 -0.55 8.40 7.94 2j6mA1 ASP 761 HA -0.01 0.04 0.43 -0.75 4.63 4.34 2j6mA1 ASP 761 HB2 -0.03 0.14 0.20 -0.04 2.71 2.98 2j6mA1 ASP 761 HB3 -0.05 0.02 -0.01 -0.04 2.70 2.61 2j6mA1 GLU 762 H 0.01 0.41 -0.33 -0.55 8.60 8.15 2j6mA1 GLU 762 HA 0.06 0.09 0.27 -0.75 4.29 3.96 2j6mA1 GLU 762 HB2 0.01 0.05 -0.02 -0.04 2.09 2.09 2j6mA1 GLU 762 HB3 0.02 0.23 0.09 -0.04 1.99 2.30 2j6mA1 GLU 762 HG2 0.07 0.04 -0.23 -0.04 2.34 2.18 2j6mA1 GLU 762 HG3 0.12 -0.18 -0.11 -0.04 2.34 2.13 2j6mA1 ALA 763 H 0.03 0.40 -0.21 -0.55 8.40 8.08 2j6mA1 ALA 763 HA -0.00 -0.03 0.27 -0.75 4.34 3.81 2j6mA1 ALA 763 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 2j6mA1 TYR 764 H 0.13 0.49 -0.47 -0.55 8.29 7.89 2j6mA1 TYR 764 HA -0.05 0.01 0.32 -0.75 4.56 4.09 2j6mA1 TYR 764 HB2 -0.04 0.00 0.08 -0.04 3.06 3.06 2j6mA1 TYR 764 HB3 -0.05 0.16 0.19 -0.04 2.98 3.25 2j6mA1 TYR 764 HD2 -0.05 0.01 -0.18 -0.04 7.15 6.88 2j6mA1 TYR 764 HE2 -0.05 -0.01 -0.05 -0.04 6.85 6.70 2j6mA1 VAL 765 H 0.16 0.60 -0.02 -0.55 8.24 8.43 2j6mA1 VAL 765 HA -0.01 0.04 0.35 -0.75 4.13 3.76 2j6mA1 VAL 765 HB -0.05 0.01 0.13 -0.04 2.12 2.18 2j6mA1 VAL 765 HG13 -0.34 -0.02 -0.19 -0.04 0.97 0.38 2j6mA1 VAL 765 HG23 0.06 0.06 -0.01 -0.04 0.95 1.02 2j6mA1 MET 766 H -0.09 0.82 -0.09 -0.55 8.47 8.56 2j6mA1 MET 766 HA -0.39 0.06 0.38 -0.75 4.52 3.82 2j6mA1 MET 766 HB2 0.05 0.02 0.04 -0.04 2.15 2.23 2j6mA1 MET 766 HB3 -0.02 0.01 -0.05 -0.04 2.03 1.93 2j6mA1 MET 766 HG2 0.01 -0.12 0.01 -0.04 2.63 2.48 2j6mA1 MET 766 HG3 0.15 0.12 0.08 -0.04 2.56 2.86 2j6mA1 MET 766 HE3 0.29 -0.02 -0.03 -0.04 2.10 2.29 2j6mA1 ALA 767 H -0.15 0.42 -0.60 -0.55 8.40 7.53 2j6mA1 ALA 767 HA -0.10 0.09 0.77 -0.75 4.34 4.35 2j6mA1 ALA 767 HB3 -0.13 0.01 0.04 -0.04 1.41 1.29 2j6mA1 SER 768 H -0.20 0.42 -0.30 -0.55 8.46 7.83 2j6mA1 SER 768 HA -0.14 0.10 0.75 -0.75 4.49 4.44 2j6mA1 SER 768 HB2 -0.17 0.06 0.10 -0.04 3.95 3.90 2j6mA1 SER 768 HB3 -0.17 -0.11 0.15 -0.04 3.93 3.77 2j6mA1 VAL 769 H -0.10 0.21 -0.38 -0.55 8.24 7.42 2j6mA1 VAL 769 HA 0.13 0.20 1.00 -0.75 4.13 4.71 2j6mA1 VAL 769 HB 0.19 -0.10 -0.08 -0.04 2.12 2.09 2j6mA1 VAL 769 HG13 -0.20 0.06 -0.22 -0.04 0.97 0.57 2j6mA1 VAL 769 HG23 -0.12 0.01 -0.18 -0.04 0.95 0.62 2j6mA1 ASP 770 H 0.13 0.16 -0.06 -0.55 8.40 8.08 2j6mA1 ASP 770 HA -0.10 0.15 0.62 -0.75 4.63 4.54 2j6mA1 ASP 770 HB2 -0.02 0.11 -0.27 -0.04 2.71 2.49 2j6mA1 ASP 770 HB3 -0.00 -0.04 0.09 -0.04 2.70 2.70 2j6mA1 ASN 771 H -0.25 0.36 0.06 -0.55 8.53 8.16 2j6mA1 ASN 771 HA -0.36 0.22 0.73 -0.75 4.76 4.60 2j6mA1 ASN 771 HB2 -1.95 0.09 -0.18 -0.04 2.88 0.80 2j6mA1 ASN 771 HB3 -0.63 -0.04 -0.05 -0.04 2.79 2.03 2j6mA1 ASN 771 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 2j6mA1 ASN 771 HD22 -0.34 0.06 0.03 -0.04 7.74 7.45 2j6mA1 PRO 772 HA -0.13 0.11 0.41 -0.51 4.44 4.32 2j6mA1 PRO 772 HB2 -0.50 0.01 0.02 -0.04 2.28 1.78 2j6mA1 PRO 772 HB3 -0.18 0.04 0.13 -0.04 2.02 1.97 2j6mA1 PRO 772 HG2 -0.10 0.04 0.07 -0.04 2.03 1.99 2j6mA1 PRO 772 HG3 -0.10 0.07 0.06 -0.04 2.03 2.02 2j6mA1 PRO 772 HD2 -0.14 0.09 0.17 -0.04 3.68 3.76 2j6mA1 PRO 772 HD3 -0.16 0.18 0.18 -0.04 3.65 3.81 2j6mA1 HIS 773 H -0.09 0.00 -0.68 -0.55 8.41 7.10 2j6mA1 HIS 773 HA 0.10 0.34 1.08 -0.75 4.63 5.40 2j6mA1 HIS 773 HB2 0.01 -0.10 0.08 -0.04 3.26 3.21 2j6mA1 HIS 773 HB3 0.04 0.04 0.31 -0.04 3.20 3.54 2j6mA1 HIS 773 HD2 -0.02 -0.04 -0.09 -0.04 6.97 6.78 2j6mA1 HIS 773 HE1 -0.25 0.00 0.03 -0.04 7.75 7.49 2j6mA1 VAL 774 H 0.00 0.60 -0.02 -0.55 8.24 8.28 2j6mA1 VAL 774 HA 0.16 0.08 0.81 -0.75 4.13 4.43 2j6mA1 VAL 774 HB 0.00 -0.05 -0.03 -0.04 2.12 2.00 2j6mA1 VAL 774 HG13 0.28 0.04 -0.16 -0.04 0.97 1.09 2j6mA1 VAL 774 HG23 0.20 -0.04 -0.20 -0.04 0.95 0.86 2j6mA1 CYS 775 H 0.20 0.69 0.19 -0.55 8.50 9.03 2j6mA1 CYS 775 HA 0.03 0.06 0.63 -0.75 4.58 4.55 2j6mA1 CYS 775 HB2 0.15 -0.06 0.13 -0.04 2.97 3.14 2j6mA1 CYS 775 HB3 0.06 0.02 -0.07 -0.04 2.97 2.94 2j6mA1 ARG 776 H 0.01 0.10 0.19 -0.55 8.46 8.20 2j6mA1 ARG 776 HA -0.02 0.26 0.85 -0.75 4.34 4.67 2j6mA1 ARG 776 HB2 -0.03 -0.02 0.02 -0.04 1.90 1.83 2j6mA1 ARG 776 HB3 -0.02 -0.13 0.08 -0.04 1.80 1.70 2j6mA1 ARG 776 HG2 -0.04 0.17 0.01 -0.04 1.67 1.77 2j6mA1 ARG 776 HG3 -0.05 0.22 0.17 -0.04 1.67 1.97 2j6mA1 ARG 776 HD2 -0.03 0.01 0.04 -0.04 3.22 3.21 2j6mA1 ARG 776 HD3 -0.03 -0.11 0.04 -0.04 3.22 3.08 2j6mA1 LEU 777 H -0.05 0.90 0.26 -0.55 8.37 8.94 2j6mA1 LEU 777 HA -0.05 -0.04 0.51 -0.75 4.35 4.02 2j6mA1 LEU 777 HB2 -0.05 -0.08 -0.15 -0.04 1.64 1.32 2j6mA1 LEU 777 HB3 -0.07 0.07 -0.15 -0.04 1.64 1.45 2j6mA1 LEU 777 HG -0.10 -0.05 -0.20 -0.04 1.64 1.26 2j6mA1 LEU 777 HD13 -0.09 0.02 0.04 -0.04 0.93 0.86 2j6mA1 LEU 777 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.70 2j6mA1 LEU 778 H -0.13 0.51 0.49 -0.55 8.37 8.69 2j6mA1 LEU 778 HA -0.05 0.14 0.73 -0.75 4.35 4.42 2j6mA1 LEU 778 HB2 -0.32 0.26 0.07 -0.04 1.64 1.62 2j6mA1 LEU 778 HB3 -0.44 -0.05 -0.03 -0.04 1.64 1.08 2j6mA1 LEU 778 HG -0.04 -0.03 0.04 -0.04 1.64 1.57 2j6mA1 LEU 778 HD13 -0.04 -0.04 -0.26 -0.04 0.93 0.55 2j6mA1 LEU 778 HD23 0.18 0.00 0.00 -0.04 0.89 1.03 2j6mA1 GLY 779 H -0.19 0.20 0.22 -0.55 8.43 8.12 2j6mA1 GLY 779 HA2 -0.10 -0.07 0.38 -0.51 4.01 3.72 2j6mA1 GLY 779 HA3 -0.18 0.15 0.56 -0.51 4.01 4.04 2j6mA1 ILE 780 H -0.07 0.57 0.34 -0.55 8.25 8.54 2j6mA1 ILE 780 HA -0.10 0.26 1.15 -0.75 4.18 4.74 2j6mA1 ILE 780 HB -0.02 -0.05 0.02 -0.04 1.89 1.79 2j6mA1 ILE 780 HG12 -0.03 0.01 -0.01 -0.04 1.49 1.42 2j6mA1 ILE 780 HG13 -0.02 -0.06 -0.03 -0.04 1.21 1.06 2j6mA1 ILE 780 HG23 -0.04 0.04 -0.02 -0.04 0.93 0.88 2j6mA1 ILE 780 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.73 2j6mA1 CYS 781 H -0.02 0.41 0.23 -0.55 8.50 8.57 2j6mA1 CYS 781 HA 0.05 0.17 0.94 -0.75 4.58 4.99 2j6mA1 CYS 781 HB2 0.22 0.06 -0.16 -0.04 2.97 3.05 2j6mA1 CYS 781 HB3 0.16 -0.07 0.10 -0.04 2.97 3.12 2j6mA1 LEU 782 H 0.03 0.17 0.03 -0.55 8.37 8.05 2j6mA1 LEU 782 HA 0.02 0.17 0.65 -0.75 4.35 4.44 2j6mA1 LEU 782 HB2 0.01 -0.03 0.13 -0.04 1.64 1.72 2j6mA1 LEU 782 HB3 0.01 0.06 0.12 -0.04 1.64 1.79 2j6mA1 LEU 782 HG 0.01 -0.07 -0.12 -0.04 1.64 1.42 2j6mA1 LEU 782 HD13 0.01 0.01 -0.03 -0.04 0.93 0.87 2j6mA1 LEU 782 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 2j6mA1 THR 783 H 0.02 0.30 -0.19 -0.55 8.28 7.86 2j6mA1 THR 783 HA -0.00 0.06 0.45 -0.75 4.39 4.14 2j6mA1 THR 783 HB -0.01 -0.16 0.19 -0.04 4.32 4.30 2j6mA1 THR 783 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 2j6mA1 SER 784 H -0.00 0.08 0.12 -0.55 8.46 8.11 2j6mA1 SER 784 HA 0.00 0.04 0.33 -0.75 4.49 4.11 2j6mA1 SER 784 HB2 0.00 0.02 -0.00 -0.04 3.95 3.93 2j6mA1 SER 784 HB3 -0.00 -0.01 0.13 -0.04 3.93 4.01 2j6mA1 THR 785 H 0.01 0.01 -0.52 -0.55 8.28 7.24 2j6mA1 THR 785 HA 0.01 0.13 0.81 -0.75 4.39 4.58 2j6mA1 THR 785 HB 0.02 0.05 -0.13 -0.04 4.32 4.21 2j6mA1 THR 785 HG23 0.02 -0.03 -0.17 -0.04 1.22 1.00 2j6mA1 VAL 786 H 0.02 0.08 0.11 -0.55 8.24 7.89 2j6mA1 VAL 786 HA 0.01 0.24 0.78 -0.75 4.13 4.42 2j6mA1 VAL 786 HB 0.01 0.03 -0.11 -0.04 2.12 2.01 2j6mA1 VAL 786 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 2j6mA1 VAL 786 HG23 0.02 -0.02 0.10 -0.04 0.95 1.01 2j6mA1 GLN 787 H 0.01 0.37 0.31 -0.55 8.47 8.61 2j6mA1 GLN 787 HA 0.01 0.32 1.01 -0.75 4.36 4.95 2j6mA1 GLN 787 HB2 0.02 -0.04 0.09 -0.04 2.15 2.17 2j6mA1 GLN 787 HB3 -0.04 0.03 -0.17 -0.04 2.02 1.80 2j6mA1 GLN 787 HG2 0.02 -0.01 -0.29 -0.04 2.40 2.08 2j6mA1 GLN 787 HG3 0.03 0.08 -0.28 -0.04 2.39 2.18 2j6mA1 GLN 787 HE21 0.01 -0.00 -0.09 -0.04 6.97 6.84 2j6mA1 GLN 787 HE22 -0.01 -0.00 -0.14 -0.04 7.69 7.50 2j6mA1 LEU 788 H -0.02 0.68 0.34 -0.55 8.37 8.81 2j6mA1 LEU 788 HA -0.07 0.15 0.87 -0.75 4.35 4.54 2j6mA1 LEU 788 HB2 -0.01 0.04 0.22 -0.04 1.64 1.84 2j6mA1 LEU 788 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.53 2j6mA1 LEU 788 HG -0.01 -0.00 -0.14 -0.04 1.64 1.45 2j6mA1 LEU 788 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 2j6mA1 LEU 788 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.79 2j6mA1 ILE 789 H -0.18 0.48 0.28 -0.55 8.25 8.28 2j6mA1 ILE 789 HA -0.23 0.31 1.14 -0.75 4.18 4.64 2j6mA1 ILE 789 HB -0.50 0.06 0.04 -0.04 1.89 1.45 2j6mA1 ILE 789 HG12 -1.04 0.00 -0.26 -0.04 1.49 0.16 2j6mA1 ILE 789 HG13 -0.44 0.01 -0.40 -0.04 1.21 0.34 2j6mA1 ILE 789 HG23 -0.63 0.00 -0.25 -0.04 0.93 0.01 2j6mA1 ILE 789 HD13 -0.25 -0.03 -0.34 -0.04 0.88 0.23 2j6mA1 THR 790 H -0.13 0.62 0.29 -0.55 8.28 8.51 2j6mA1 THR 790 HA -0.11 0.12 1.05 -0.75 4.39 4.70 2j6mA1 THR 790 HB -0.05 -0.08 -0.20 -0.04 4.32 3.95 2j6mA1 THR 790 HG23 -0.03 0.04 -0.15 -0.04 1.22 1.04 2j6mA1 GLN 791 H -0.02 0.22 0.18 -0.55 8.47 8.30 2j6mA1 GLN 791 HA 0.01 0.16 0.53 -0.75 4.36 4.29 2j6mA1 GLN 791 HB2 0.02 -0.01 0.17 -0.04 2.15 2.29 2j6mA1 GLN 791 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 2j6mA1 GLN 791 HG2 -0.02 0.23 -0.28 -0.04 2.40 2.30 2j6mA1 GLN 791 HG3 0.01 -0.11 0.14 -0.04 2.39 2.39 2j6mA1 GLN 791 HE21 -0.07 0.03 -0.02 -0.04 6.97 6.87 2j6mA1 GLN 791 HE22 -0.02 0.00 0.02 -0.04 7.69 7.66 2j6mA1 LEU 792 H -0.00 0.37 0.12 -0.55 8.37 8.31 2j6mA1 LEU 792 HA -0.02 0.05 0.45 -0.75 4.35 4.07 2j6mA1 LEU 792 HB2 -0.01 -0.03 -0.36 -0.04 1.64 1.19 2j6mA1 LEU 792 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.57 2j6mA1 LEU 792 HG -0.04 0.01 -0.38 -0.04 1.64 1.19 2j6mA1 LEU 792 HD13 -0.02 0.02 -0.16 -0.04 0.93 0.74 2j6mA1 LEU 792 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.82 2j6mA1 MET 793 H -0.02 0.16 -0.03 -0.55 8.47 8.03 2j6mA1 MET 793 HA -0.01 0.17 0.65 -0.75 4.52 4.58 2j6mA1 MET 793 HB2 -0.02 -0.08 0.06 -0.04 2.15 2.07 2j6mA1 MET 793 HB3 -0.02 0.07 -0.30 -0.04 2.03 1.74 2j6mA1 MET 793 HG2 -0.02 0.07 -0.20 -0.04 2.63 2.44 2j6mA1 MET 793 HG3 -0.03 -0.07 -0.21 -0.04 2.56 2.21 2j6mA1 MET 793 HE3 -0.08 -0.02 -0.28 -0.04 2.10 1.68 2j6mA1 PRO 794 HA -0.12 -0.02 0.32 -0.51 4.44 4.11 2j6mA1 PRO 794 HB2 -0.64 0.05 0.06 -0.04 2.28 1.71 2j6mA1 PRO 794 HB3 -0.31 -0.00 0.06 -0.04 2.02 1.73 2j6mA1 PRO 794 HG2 -0.07 0.07 0.10 -0.04 2.03 2.09 2j6mA1 PRO 794 HG3 -0.08 -0.04 0.03 -0.04 2.03 1.90 2j6mA1 PRO 794 HD2 0.04 0.31 0.25 -0.04 3.68 4.24 2j6mA1 PRO 794 HD3 -0.02 0.47 0.10 -0.04 3.65 4.16 2j6mA1 PHE 795 H 0.09 0.32 -0.20 -0.55 8.34 8.00 2j6mA1 PHE 795 HA 0.02 0.07 0.43 -0.75 4.62 4.39 2j6mA1 PHE 795 HB2 -0.22 0.07 -0.15 -0.04 3.15 2.81 2j6mA1 PHE 795 HB3 -0.16 -0.05 0.03 -0.04 3.06 2.84 2j6mA1 PHE 795 HD2 0.03 0.12 -0.24 -0.04 7.28 7.14 2j6mA1 PHE 795 HE2 0.05 0.04 0.09 -0.04 7.38 7.52 2j6mA1 PHE 795 HZ 0.05 -0.02 -0.05 -0.04 7.32 7.26 2j6mA1 GLY 796 H 0.02 0.49 -0.42 -0.55 8.43 7.98 2j6mA1 GLY 796 HA2 0.02 0.00 0.31 -0.51 4.01 3.83 2j6mA1 GLY 796 HA3 0.06 0.05 0.51 -0.51 4.01 4.12 2j6mA1 CYS 797 H 0.03 0.06 0.20 -0.55 8.50 8.25 2j6mA1 CYS 797 HA -0.04 0.18 0.83 -0.75 4.58 4.80 2j6mA1 CYS 797 HB2 -0.02 0.30 0.25 -0.04 2.97 3.46 2j6mA1 CYS 797 HB3 0.00 -0.03 0.19 -0.04 2.97 3.10 2j6mA1 LEU 798 H -0.09 0.68 0.25 -0.55 8.37 8.65 2j6mA1 LEU 798 HA -0.16 0.08 0.26 -0.75 4.35 3.78 2j6mA1 LEU 798 HB2 -0.26 0.02 -0.04 -0.04 1.64 1.32 2j6mA1 LEU 798 HB3 -0.11 0.05 0.09 -0.04 1.64 1.63 2j6mA1 LEU 798 HG -0.18 -0.03 -0.16 -0.04 1.64 1.23 2j6mA1 LEU 798 HD13 -0.99 0.00 -0.08 -0.04 0.93 -0.18 2j6mA1 LEU 798 HD23 -0.29 -0.00 -0.11 -0.04 0.89 0.45 2j6mA1 LEU 799 H 0.02 0.27 -0.25 -0.55 8.37 7.87 2j6mA1 LEU 799 HA 0.09 0.06 0.28 -0.75 4.35 4.02 2j6mA1 LEU 799 HB2 0.09 -0.14 -0.21 -0.04 1.64 1.34 2j6mA1 LEU 799 HB3 0.07 -0.06 -0.00 -0.04 1.64 1.61 2j6mA1 LEU 799 HG 0.11 0.08 -0.27 -0.04 1.64 1.51 2j6mA1 LEU 799 HD13 0.17 0.03 -0.04 -0.04 0.93 1.05 2j6mA1 LEU 799 HD23 0.13 -0.02 -0.04 -0.04 0.89 0.92 2j6mA1 ASP 800 H 0.08 0.09 -0.12 -0.55 8.40 7.90 2j6mA1 ASP 800 HA 0.09 0.04 0.35 -0.75 4.63 4.37 2j6mA1 ASP 800 HB2 0.11 0.13 0.10 -0.04 2.71 3.01 2j6mA1 ASP 800 HB3 0.10 0.03 0.03 -0.04 2.70 2.82 2j6mA1 TYR 801 H 0.20 0.36 -0.42 -0.55 8.29 7.88 2j6mA1 TYR 801 HA 0.20 0.02 0.28 -0.75 4.56 4.31 2j6mA1 TYR 801 HB2 -0.00 0.16 -0.06 -0.04 3.06 3.12 2j6mA1 TYR 801 HB3 -0.09 0.07 0.01 -0.04 2.98 2.93 2j6mA1 TYR 801 HD2 0.00 0.04 -0.13 -0.04 7.15 7.02 2j6mA1 TYR 801 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.76 2j6mA1 VAL 802 H 0.17 0.53 -0.13 -0.55 8.24 8.26 2j6mA1 VAL 802 HA 0.19 0.03 0.43 -0.75 4.13 4.03 2j6mA1 VAL 802 HB 0.24 -0.04 -0.05 -0.04 2.12 2.23 2j6mA1 VAL 802 HG13 0.22 0.01 -0.02 -0.04 0.97 1.14 2j6mA1 VAL 802 HG23 0.12 0.08 -0.12 -0.04 0.95 0.99 2j6mA1 ARG 803 H 0.12 0.41 -0.12 -0.55 8.46 8.33 2j6mA1 ARG 803 HA 0.10 0.15 0.47 -0.75 4.34 4.30 2j6mA1 ARG 803 HB2 0.08 0.11 0.21 -0.04 1.90 2.26 2j6mA1 ARG 803 HB3 0.06 -0.09 0.06 -0.04 1.80 1.79 2j6mA1 ARG 803 HG2 0.10 0.12 0.16 -0.04 1.67 2.00 2j6mA1 ARG 803 HG3 0.11 0.13 0.10 -0.04 1.67 1.96 2j6mA1 ARG 803 HD2 0.09 -0.13 -0.09 -0.04 3.22 3.05 2j6mA1 ARG 803 HD3 0.08 -0.05 0.02 -0.04 3.22 3.22 2j6mA1 GLU 804 H 0.07 0.60 -0.13 -0.55 8.60 8.59 2j6mA1 GLU 804 HA -0.10 0.01 0.42 -0.75 4.29 3.87 2j6mA1 GLU 804 HB2 0.03 0.07 0.08 -0.04 2.09 2.23 2j6mA1 GLU 804 HB3 -0.06 0.06 -0.01 -0.04 1.99 1.94 2j6mA1 GLU 804 HG2 -0.37 -0.02 0.07 -0.04 2.34 1.99 2j6mA1 GLU 804 HG3 -0.10 -0.05 0.07 -0.04 2.34 2.22 2j6mA1 HIS 805 H 0.06 0.33 -0.58 -0.55 8.41 7.67 2j6mA1 HIS 805 HA -0.07 0.19 1.00 -0.75 4.63 4.99 2j6mA1 HIS 805 HB2 -0.29 0.09 0.04 -0.04 3.26 3.06 2j6mA1 HIS 805 HB3 -0.12 -0.12 0.09 -0.04 3.20 3.01 2j6mA1 HIS 805 HD2 -0.05 -0.05 -0.05 -0.04 6.97 6.78 2j6mA1 HIS 805 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.62 2j6mA1 LYS 806 H 0.01 0.37 -0.01 -0.55 8.42 8.23 2j6mA1 LYS 806 HA 0.10 0.04 0.41 -0.75 4.32 4.12 2j6mA1 LYS 806 HB2 -0.24 -0.07 0.05 -0.04 1.87 1.57 2j6mA1 LYS 806 HB3 -0.58 -0.02 0.10 -0.04 1.79 1.24 2j6mA1 LYS 806 HG2 0.04 0.14 0.17 -0.04 1.46 1.76 2j6mA1 LYS 806 HG3 -0.04 0.10 0.18 -0.04 1.46 1.66 2j6mA1 LYS 806 HD2 -0.12 -0.09 0.05 -0.04 1.69 1.49 2j6mA1 LYS 806 HD3 -0.13 -0.04 0.04 -0.04 1.68 1.50 2j6mA1 LYS 806 HE2 -0.02 0.15 0.12 -0.04 2.99 3.20 2j6mA1 LYS 806 HE3 -0.03 -0.11 0.04 -0.04 2.99 2.85 2j6mA1 ASP 807 H -0.08 0.12 -0.22 -0.55 8.40 7.67 2j6mA1 ASP 807 HA -0.11 0.10 0.40 -0.75 4.63 4.26 2j6mA1 ASP 807 HB2 -0.05 0.02 0.04 -0.04 2.71 2.69 2j6mA1 ASP 807 HB3 -0.06 -0.00 0.16 -0.04 2.70 2.76 2j6mA1 ASN 808 H 0.02 0.36 -0.55 -0.55 8.53 7.81 2j6mA1 ASN 808 HA -0.03 0.12 0.63 -0.75 4.76 4.72 2j6mA1 ASN 808 HB2 0.04 -0.04 -0.26 -0.04 2.88 2.58 2j6mA1 ASN 808 HB3 0.03 -0.04 0.01 -0.04 2.79 2.75 2j6mA1 ASN 808 HD21 0.00 -0.08 0.02 -0.04 7.03 6.93 2j6mA1 ASN 808 HD22 0.00 -0.02 -0.18 -0.04 7.74 7.50 2j6mA1 ILE 809 H 0.08 0.31 0.13 -0.55 8.25 8.21 2j6mA1 ILE 809 HA -0.03 0.04 0.76 -0.75 4.18 4.20 2j6mA1 ILE 809 HB 0.37 0.06 0.19 -0.04 1.89 2.47 2j6mA1 ILE 809 HG12 0.30 -0.04 -0.07 -0.04 1.49 1.64 2j6mA1 ILE 809 HG13 0.17 0.28 -0.08 -0.04 1.21 1.54 2j6mA1 ILE 809 HG23 0.24 -0.02 -0.09 -0.04 0.93 1.02 2j6mA1 ILE 809 HD13 0.34 0.02 -0.08 -0.04 0.88 1.12 2j6mA1 GLY 810 H -0.31 0.13 0.15 -0.55 8.43 7.86 2j6mA1 GLY 810 HA2 -0.03 0.21 0.56 -0.51 4.01 4.23 2j6mA1 GLY 810 HA3 -0.15 0.03 0.30 -0.51 4.01 3.68 2j6mA1 SER 811 H -0.03 0.18 0.12 -0.55 8.46 8.18 2j6mA1 SER 811 HA -0.02 0.10 0.33 -0.75 4.49 4.14 2j6mA1 SER 811 HB2 0.02 0.12 0.08 -0.04 3.95 4.13 2j6mA1 SER 811 HB3 0.01 0.05 0.09 -0.04 3.93 4.04 2j6mA1 GLN 812 H -0.04 0.08 -0.17 -0.55 8.47 7.79 2j6mA1 GLN 812 HA -0.01 0.12 0.39 -0.75 4.36 4.10 2j6mA1 GLN 812 HB2 -0.00 -0.01 0.11 -0.04 2.15 2.21 2j6mA1 GLN 812 HB3 0.06 -0.02 0.04 -0.04 2.02 2.06 2j6mA1 GLN 812 HG2 0.06 0.02 -0.00 -0.04 2.40 2.43 2j6mA1 GLN 812 HG3 0.02 0.00 -0.07 -0.04 2.39 2.30 2j6mA1 GLN 812 HE21 0.01 0.49 0.18 -0.04 6.97 7.60 2j6mA1 GLN 812 HE22 -0.01 -0.13 0.15 -0.04 7.69 7.66 2j6mA1 TYR 813 H -0.03 0.12 -0.27 -0.55 8.29 7.56 2j6mA1 TYR 813 HA -0.78 0.08 0.42 -0.75 4.56 3.52 2j6mA1 TYR 813 HB2 -0.58 0.08 0.12 -0.04 3.06 2.64 2j6mA1 TYR 813 HB3 -2.10 0.05 -0.04 -0.04 2.98 0.85 2j6mA1 TYR 813 HD2 -0.15 -0.09 -0.07 -0.04 7.15 6.80 2j6mA1 TYR 813 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.76 2j6mA1 LEU 814 H -0.23 0.41 -0.09 -0.55 8.37 7.92 2j6mA1 LEU 814 HA 0.04 0.02 0.32 -0.75 4.35 3.97 2j6mA1 LEU 814 HB2 -0.05 0.04 0.10 -0.04 1.64 1.69 2j6mA1 LEU 814 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.50 2j6mA1 LEU 814 HG -0.05 0.04 -0.06 -0.04 1.64 1.53 2j6mA1 LEU 814 HD13 -0.10 -0.01 -0.13 -0.04 0.93 0.65 2j6mA1 LEU 814 HD23 0.06 -0.01 -0.09 -0.04 0.89 0.81 2j6mA1 LEU 815 H -0.05 0.57 -0.12 -0.55 8.37 8.23 2j6mA1 LEU 815 HA 0.06 -0.01 0.39 -0.75 4.35 4.04 2j6mA1 LEU 815 HB2 0.03 0.11 0.07 -0.04 1.64 1.81 2j6mA1 LEU 815 HB3 0.13 0.02 -0.01 -0.04 1.64 1.73 2j6mA1 LEU 815 HG 0.08 -0.02 -0.01 -0.04 1.64 1.65 2j6mA1 LEU 815 HD13 0.09 0.00 -0.18 -0.04 0.93 0.80 2j6mA1 LEU 815 HD23 0.24 -0.01 -0.07 -0.04 0.89 1.00 2j6mA1 ASN 816 H -0.19 0.52 -0.20 -0.55 8.53 8.12 2j6mA1 ASN 816 HA -0.07 0.00 0.47 -0.75 4.76 4.41 2j6mA1 ASN 816 HB2 -0.36 0.21 0.29 -0.04 2.88 2.98 2j6mA1 ASN 816 HB3 -0.27 -0.05 0.01 -0.04 2.79 2.44 2j6mA1 ASN 816 HD21 -0.07 -0.02 0.02 -0.04 7.03 6.91 2j6mA1 ASN 816 HD22 -0.15 0.01 0.02 -0.04 7.74 7.57 2j6mA1 TRP 817 H -0.22 0.83 -0.07 -0.55 7.97 7.97 2j6mA1 TRP 817 HA -0.09 -0.01 0.47 -0.75 4.62 4.23 2j6mA1 TRP 817 HB2 -0.05 0.16 0.08 -0.04 3.23 3.37 2j6mA1 TRP 817 HB3 -0.05 -0.11 -0.05 -0.04 3.23 2.98 2j6mA1 TRP 817 HD1 -0.10 -0.08 -0.17 -0.04 7.22 6.83 2j6mA1 TRP 817 HE1 -0.23 0.18 -0.13 -0.04 10.20 9.98 2j6mA1 TRP 817 HE3 0.02 -0.01 -0.13 -0.04 7.59 7.44 2j6mA1 TRP 817 HZ2 0.03 0.11 0.07 -0.04 7.44 7.61 2j6mA1 TRP 817 HZ3 0.15 0.02 -0.10 -0.04 7.13 7.15 2j6mA1 TRP 817 HH2 0.39 0.01 -0.07 -0.04 7.19 7.48 2j6mA1 CYS 818 H -0.01 0.53 -0.19 -0.55 8.50 8.27 2j6mA1 CYS 818 HA -0.17 -0.03 0.36 -0.75 4.58 3.98 2j6mA1 CYS 818 HB2 -0.49 0.15 0.14 -0.04 2.97 2.74 2j6mA1 CYS 818 HB3 -1.68 -0.06 -0.01 -0.04 2.97 1.18 2j6mA1 VAL 819 H -0.07 0.43 -0.48 -0.55 8.24 7.57 2j6mA1 VAL 819 HA -0.01 0.04 0.47 -0.75 4.13 3.87 2j6mA1 VAL 819 HB -0.04 0.21 0.18 -0.04 2.12 2.43 2j6mA1 VAL 819 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.79 2j6mA1 VAL 819 HG23 0.06 0.12 -0.09 -0.04 0.95 1.00 2j6mA1 GLN 820 H -0.05 0.52 -0.02 -0.55 8.47 8.37 2j6mA1 GLN 820 HA -0.53 -0.00 0.38 -0.75 4.36 3.44 2j6mA1 GLN 820 HB2 0.00 0.04 0.14 -0.04 2.15 2.29 2j6mA1 GLN 820 HB3 -0.30 0.05 0.13 -0.04 2.02 1.86 2j6mA1 GLN 820 HG2 -0.20 -0.07 0.06 -0.04 2.40 2.15 2j6mA1 GLN 820 HG3 -0.02 0.50 0.20 -0.04 2.39 3.03 2j6mA1 GLN 820 HE21 -0.02 0.41 0.09 -0.04 6.97 7.41 2j6mA1 GLN 820 HE22 -0.03 -0.05 0.03 -0.04 7.69 7.60 2j6mA1 ILE 821 H 0.01 0.53 -0.31 -0.55 8.25 7.93 2j6mA1 ILE 821 HA 0.02 0.06 0.52 -0.75 4.18 4.03 2j6mA1 ILE 821 HB 0.23 0.10 0.03 -0.04 1.89 2.21 2j6mA1 ILE 821 HG12 0.03 -0.06 -0.11 -0.04 1.49 1.31 2j6mA1 ILE 821 HG13 0.04 0.18 -0.03 -0.04 1.21 1.36 2j6mA1 ILE 821 HG23 0.22 -0.03 -0.12 -0.04 0.93 0.96 2j6mA1 ILE 821 HD13 0.00 -0.02 -0.16 -0.04 0.88 0.66 2j6mA1 ALA 822 H 0.05 0.46 -0.26 -0.55 8.40 8.10 2j6mA1 ALA 822 HA -0.10 -0.05 0.39 -0.75 4.34 3.82 2j6mA1 ALA 822 HB3 0.00 0.08 0.08 -0.04 1.41 1.53 2j6mA1 LYS 823 H -0.09 0.43 -0.37 -0.55 8.42 7.83 2j6mA1 LYS 823 HA -0.00 0.01 0.42 -0.75 4.32 4.00 2j6mA1 LYS 823 HB2 -0.27 0.15 0.14 -0.04 1.87 1.85 2j6mA1 LYS 823 HB3 0.05 -0.05 -0.04 -0.04 1.79 1.71 2j6mA1 LYS 823 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.33 2j6mA1 LYS 823 HG3 -0.08 0.20 -0.02 -0.04 1.46 1.52 2j6mA1 LYS 823 HD2 -0.23 0.02 -0.08 -0.04 1.69 1.36 2j6mA1 LYS 823 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.62 2j6mA1 LYS 823 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.88 2j6mA1 LYS 823 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.84 2j6mA1 GLY 824 H -0.03 0.59 -0.01 -0.55 8.43 8.43 2j6mA1 GLY 824 HA2 0.13 -0.06 0.33 -0.51 4.01 3.90 2j6mA1 GLY 824 HA3 0.08 0.23 0.41 -0.51 4.01 4.23 2j6mA1 MET 825 H -0.18 0.68 -0.17 -0.55 8.47 8.25 2j6mA1 MET 825 HA -0.24 0.01 0.42 -0.75 4.52 3.95 2j6mA1 MET 825 HB2 -1.07 0.14 0.12 -0.04 2.15 1.31 2j6mA1 MET 825 HB3 -2.51 -0.11 -0.01 -0.04 2.03 -0.63 2j6mA1 MET 825 HG2 -0.19 0.11 0.05 -0.04 2.63 2.55 2j6mA1 MET 825 HG3 -0.33 -0.02 -0.03 -0.04 2.56 2.14 2j6mA1 MET 825 HE3 -0.09 0.00 -0.01 -0.04 2.10 1.96 2j6mA1 ASN 826 H -0.18 0.58 -0.24 -0.55 8.53 8.14 2j6mA1 ASN 826 HA -0.01 -0.12 0.40 -0.75 4.76 4.28 2j6mA1 ASN 826 HB2 0.06 0.04 -0.00 -0.04 2.88 2.93 2j6mA1 ASN 826 HB3 0.03 0.19 0.14 -0.04 2.79 3.10 2j6mA1 ASN 826 HD21 0.03 -0.03 -0.05 -0.04 7.03 6.95 2j6mA1 ASN 826 HD22 0.05 0.08 -0.07 -0.04 7.74 7.76 2j6mA1 TYR 827 H 0.09 0.54 -0.38 -0.55 8.29 8.00 2j6mA1 TYR 827 HA -0.02 0.01 0.42 -0.75 4.56 4.21 2j6mA1 TYR 827 HB2 0.01 -0.03 0.08 -0.04 3.06 3.08 2j6mA1 TYR 827 HB3 0.00 0.28 0.19 -0.04 2.98 3.41 2j6mA1 TYR 827 HD2 0.00 0.01 -0.07 -0.04 7.15 7.06 2j6mA1 TYR 827 HE2 -0.03 0.02 -0.05 -0.04 6.85 6.75 2j6mA1 LEU 828 H 0.05 0.48 -0.00 -0.55 8.37 8.35 2j6mA1 LEU 828 HA -0.18 0.04 0.35 -0.75 4.35 3.81 2j6mA1 LEU 828 HB2 0.01 0.03 0.18 -0.04 1.64 1.81 2j6mA1 LEU 828 HB3 0.08 0.17 0.11 -0.04 1.64 1.95 2j6mA1 LEU 828 HG 0.18 0.21 0.06 -0.04 1.64 2.04 2j6mA1 LEU 828 HD13 0.28 -0.04 -0.03 -0.04 0.93 1.10 2j6mA1 LEU 828 HD23 0.17 -0.01 -0.07 -0.04 0.89 0.94 2j6mA1 GLU 829 H -0.13 0.55 -0.28 -0.55 8.60 8.19 2j6mA1 GLU 829 HA -0.54 -0.05 0.40 -0.75 4.29 3.34 2j6mA1 GLU 829 HB2 -0.14 -0.09 0.11 -0.04 2.09 1.93 2j6mA1 GLU 829 HB3 -0.11 0.18 0.22 -0.04 1.99 2.24 2j6mA1 GLU 829 HG2 -0.16 0.05 -0.11 -0.04 2.34 2.09 2j6mA1 GLU 829 HG3 -0.60 -0.01 -0.02 -0.04 2.34 1.68 2j6mA1 ASP 830 H -0.15 0.56 -0.08 -0.55 8.40 8.18 2j6mA1 ASP 830 HA -0.10 -0.03 0.46 -0.75 4.63 4.22 2j6mA1 ASP 830 HB2 -0.17 0.20 0.26 -0.04 2.71 2.96 2j6mA1 ASP 830 HB3 -0.11 -0.04 0.04 -0.04 2.70 2.56 2j6mA1 ARG 831 H -0.28 0.40 -0.34 -0.55 8.46 7.69 2j6mA1 ARG 831 HA -0.15 0.07 0.57 -0.75 4.34 4.08 2j6mA1 ARG 831 HB2 -0.29 0.02 0.11 -0.04 1.90 1.69 2j6mA1 ARG 831 HB3 -0.18 -0.02 0.16 -0.04 1.80 1.73 2j6mA1 ARG 831 HG2 -0.99 0.09 -0.02 -0.04 1.67 0.70 2j6mA1 ARG 831 HG3 -0.65 -0.05 -0.01 -0.04 1.67 0.92 2j6mA1 ARG 831 HD2 -0.21 -0.01 -0.09 -0.04 3.22 2.87 2j6mA1 ARG 831 HD3 -0.16 -0.03 -0.01 -0.04 3.22 2.97 2j6mA1 ARG 832 H -0.05 0.37 -0.87 -0.55 8.46 7.35 2j6mA1 ARG 832 HA 0.22 0.03 0.37 -0.75 4.34 4.20 2j6mA1 ARG 832 HB2 0.02 0.09 -0.10 -0.04 1.90 1.86 2j6mA1 ARG 832 HB3 0.06 -0.10 0.37 -0.04 1.80 2.08 2j6mA1 ARG 832 HG2 0.08 -0.02 0.11 -0.04 1.67 1.81 2j6mA1 ARG 832 HG3 0.02 0.05 0.01 -0.04 1.67 1.71 2j6mA1 ARG 832 HD2 0.03 -0.07 0.06 -0.04 3.22 3.20 2j6mA1 ARG 832 HD3 0.02 0.01 0.10 -0.04 3.22 3.31 2j6mA1 LEU 833 H 0.13 0.68 -0.14 -0.55 8.37 8.50 2j6mA1 LEU 833 HA 0.03 0.24 1.17 -0.75 4.35 5.04 2j6mA1 LEU 833 HB2 -0.03 0.21 -0.19 -0.04 1.64 1.60 2j6mA1 LEU 833 HB3 0.01 -0.09 0.07 -0.04 1.64 1.59 2j6mA1 LEU 833 HG 0.01 -0.11 -0.34 -0.04 1.64 1.16 2j6mA1 LEU 833 HD13 -0.03 0.06 -0.32 -0.04 0.93 0.61 2j6mA1 LEU 833 HD23 -0.10 -0.01 -0.12 -0.04 0.89 0.62 2j6mA1 VAL 834 H -0.02 0.58 0.19 -0.55 8.24 8.44 2j6mA1 VAL 834 HA 0.18 -0.00 0.57 -0.75 4.13 4.13 2j6mA1 VAL 834 HB -0.05 0.13 0.06 -0.04 2.12 2.22 2j6mA1 VAL 834 HG13 0.14 -0.04 -0.24 -0.04 0.97 0.79 2j6mA1 VAL 834 HG23 -0.23 0.01 -0.16 -0.04 0.95 0.53 2j6mA1 HIS 835 H 0.27 0.12 0.17 -0.55 8.41 8.43 2j6mA1 HIS 835 HA 0.12 0.11 0.33 -0.75 4.63 4.43 2j6mA1 HIS 835 HB2 0.12 0.09 0.09 -0.04 3.26 3.53 2j6mA1 HIS 835 HB3 0.12 -0.10 0.08 -0.04 3.20 3.25 2j6mA1 HIS 835 HD2 0.02 -0.00 -0.10 -0.04 6.97 6.85 2j6mA1 HIS 835 HE1 -0.17 0.16 -0.03 -0.04 7.75 7.66 2j6mA1 ARG 836 H 0.25 0.01 -0.10 -0.55 8.46 8.06 2j6mA1 ARG 836 HA 0.25 -0.05 0.26 -0.75 4.34 4.03 2j6mA1 ARG 836 HB2 -0.03 0.35 -0.36 -0.04 1.90 1.82 2j6mA1 ARG 836 HB3 -0.07 -0.02 0.03 -0.04 1.80 1.70 2j6mA1 ARG 836 HG2 0.02 -0.13 -0.10 -0.04 1.67 1.42 2j6mA1 ARG 836 HG3 0.01 -0.08 -0.43 -0.04 1.67 1.13 2j6mA1 ARG 836 HD2 -0.22 -0.11 -0.15 -0.04 3.22 2.70 2j6mA1 ARG 836 HD3 -0.22 0.49 -0.12 -0.04 3.22 3.32 2j6mA1 ASP 837 H 0.71 0.07 -0.87 -0.55 8.40 7.77 2j6mA1 ASP 837 HA 0.07 0.21 0.66 -0.75 4.63 4.81 2j6mA1 ASP 837 HB2 0.03 0.07 -0.20 -0.04 2.71 2.57 2j6mA1 ASP 837 HB3 0.16 0.07 0.06 -0.04 2.70 2.95 2j6mA1 LEU 838 H 0.03 0.06 -0.11 -0.55 8.37 7.81 2j6mA1 LEU 838 HA -0.41 0.11 0.51 -0.75 4.35 3.81 2j6mA1 LEU 838 HB2 -0.11 -0.08 0.05 -0.04 1.64 1.46 2j6mA1 LEU 838 HB3 0.15 0.02 0.03 -0.04 1.64 1.80 2j6mA1 LEU 838 HG 0.14 0.02 -0.34 -0.04 1.64 1.43 2j6mA1 LEU 838 HD13 -0.10 -0.01 -0.01 -0.04 0.93 0.77 2j6mA1 LEU 838 HD23 0.34 0.01 -0.11 -0.04 0.89 1.08 2j6mA1 ALA 839 H -0.11 0.33 0.21 -0.55 8.40 8.28 2j6mA1 ALA 839 HA 0.17 0.17 0.46 -0.75 4.34 4.39 2j6mA1 ALA 839 HB3 -0.58 0.03 -0.08 -0.04 1.41 0.74 2j6mA1 ALA 840 H 0.29 0.24 0.14 -0.55 8.40 8.53 2j6mA1 ALA 840 HA 0.05 0.13 0.41 -0.75 4.34 4.18 2j6mA1 ALA 840 HB3 0.16 0.04 0.07 -0.04 1.41 1.64 2j6mA1 ARG 841 H -0.02 0.10 -0.18 -0.55 8.46 7.81 2j6mA1 ARG 841 HA 0.00 -0.02 0.41 -0.75 4.34 3.98 2j6mA1 ARG 841 HB2 -0.04 0.04 0.02 -0.04 1.90 1.88 2j6mA1 ARG 841 HB3 -0.03 0.01 0.07 -0.04 1.80 1.81 2j6mA1 ARG 841 HG2 -0.25 -0.13 -0.02 -0.04 1.67 1.22 2j6mA1 ARG 841 HG3 -0.17 0.11 -0.15 -0.04 1.67 1.41 2j6mA1 ARG 841 HD2 -0.18 0.03 -0.06 -0.04 3.22 2.97 2j6mA1 ARG 841 HD3 -0.14 -0.00 -0.02 -0.04 3.22 3.02 2j6mA1 ASN 842 H -0.09 0.14 -0.46 -0.55 8.53 7.58 2j6mA1 ASN 842 HA -0.07 0.15 0.68 -0.75 4.76 4.76 2j6mA1 ASN 842 HB2 -0.13 -0.06 0.19 -0.04 2.88 2.83 2j6mA1 ASN 842 HB3 -0.09 0.19 0.23 -0.04 2.79 3.08 2j6mA1 ASN 842 HD21 -0.14 -0.11 -0.01 -0.04 7.03 6.73 2j6mA1 ASN 842 HD22 -0.14 0.43 0.12 -0.04 7.74 8.10 2j6mA1 VAL 843 H -0.06 0.36 -0.33 -0.55 8.24 7.67 2j6mA1 VAL 843 HA -0.05 0.19 0.96 -0.75 4.13 4.48 2j6mA1 VAL 843 HB -0.08 -0.04 0.12 -0.04 2.12 2.08 2j6mA1 VAL 843 HG13 -0.11 0.01 -0.21 -0.04 0.97 0.62 2j6mA1 VAL 843 HG23 -0.03 0.03 -0.12 -0.04 0.95 0.79 2j6mA1 LEU 844 H -0.05 0.81 0.31 -0.55 8.37 8.89 2j6mA1 LEU 844 HA -0.08 0.15 1.12 -0.75 4.35 4.79 2j6mA1 LEU 844 HB2 -0.04 -0.02 -0.08 -0.04 1.64 1.47 2j6mA1 LEU 844 HB3 -0.03 0.10 -0.11 -0.04 1.64 1.55 2j6mA1 LEU 844 HG -0.04 -0.06 -0.42 -0.04 1.64 1.08 2j6mA1 LEU 844 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2j6mA1 LEU 844 HD23 -0.02 0.03 -0.23 -0.04 0.89 0.63 2j6mA1 VAL 845 H -0.09 0.90 0.16 -0.55 8.24 8.65 2j6mA1 VAL 845 HA -0.20 0.11 0.68 -0.75 4.13 3.95 2j6mA1 VAL 845 HB -0.15 0.04 -0.17 -0.04 2.12 1.80 2j6mA1 VAL 845 HG13 -0.62 -0.01 -0.39 -0.04 0.97 -0.09 2j6mA1 VAL 845 HG23 -0.48 -0.02 -0.29 -0.04 0.95 0.13 2j6mA1 LYS 846 H -0.05 0.75 0.39 -0.55 8.42 8.96 2j6mA1 LYS 846 HA 0.02 0.02 0.63 -0.75 4.32 4.24 2j6mA1 LYS 846 HB2 -0.18 -0.01 0.03 -0.04 1.87 1.67 2j6mA1 LYS 846 HB3 -0.13 0.02 0.16 -0.04 1.79 1.80 2j6mA1 LYS 846 HG2 -0.02 -0.02 -0.16 -0.04 1.46 1.22 2j6mA1 LYS 846 HG3 -0.08 0.03 0.05 -0.04 1.46 1.42 2j6mA1 LYS 846 HD2 -0.43 0.02 -0.05 -0.04 1.69 1.20 2j6mA1 LYS 846 HD3 -0.33 -0.01 -0.07 -0.04 1.68 1.23 2j6mA1 LYS 846 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.87 2j6mA1 LYS 846 HE3 -0.09 -0.06 -0.03 -0.04 2.99 2.77 2j6mA1 THR 847 H 0.00 0.42 0.27 -0.55 8.28 8.42 2j6mA1 THR 847 HA -0.02 0.21 0.53 -0.75 4.39 4.36 2j6mA1 THR 847 HB 0.02 0.06 0.09 -0.04 4.32 4.45 2j6mA1 THR 847 HG23 0.10 0.03 -0.20 -0.04 1.22 1.11 2j6mA1 PRO 848 HA -0.17 0.13 0.37 -0.51 4.44 4.26 2j6mA1 PRO 848 HB2 0.15 0.02 -0.04 -0.04 2.28 2.37 2j6mA1 PRO 848 HB3 0.29 0.07 0.06 -0.04 2.02 2.40 2j6mA1 PRO 848 HG2 -0.08 0.07 -0.02 -0.04 2.03 1.95 2j6mA1 PRO 848 HG3 -0.57 0.08 -0.05 -0.04 2.03 1.45 2j6mA1 PRO 848 HD2 -0.10 0.10 0.10 -0.04 3.68 3.74 2j6mA1 PRO 848 HD3 -0.51 0.16 0.07 -0.04 3.65 3.33 2j6mA1 GLN 849 H -0.02 0.06 -0.46 -0.55 8.47 7.50 2j6mA1 GLN 849 HA -0.16 0.20 0.75 -0.75 4.36 4.39 2j6mA1 GLN 849 HB2 -0.05 0.03 0.09 -0.04 2.15 2.17 2j6mA1 GLN 849 HB3 -0.19 0.02 0.02 -0.04 2.02 1.83 2j6mA1 GLN 849 HG2 -0.02 -0.14 -0.03 -0.04 2.40 2.17 2j6mA1 GLN 849 HG3 0.02 0.04 -0.07 -0.04 2.39 2.33 2j6mA1 GLN 849 HE21 0.09 0.03 -0.04 -0.04 6.97 7.01 2j6mA1 GLN 849 HE22 0.04 -0.05 -0.06 -0.04 7.69 7.57 2j6mA1 HIS 850 H 0.11 0.42 -0.42 -0.55 8.41 7.98 2j6mA1 HIS 850 HA 0.11 0.19 0.82 -0.75 4.63 4.98 2j6mA1 HIS 850 HB2 0.02 -0.00 -0.34 -0.04 3.26 2.90 2j6mA1 HIS 850 HB3 0.01 -0.17 0.12 -0.04 3.20 3.10 2j6mA1 HIS 850 HD2 0.08 0.14 -0.34 -0.04 6.97 6.80 2j6mA1 HIS 850 HE1 -0.10 -0.04 0.02 -0.04 7.75 7.59 2j6mA1 VAL 851 H 0.21 0.18 0.09 -0.55 8.24 8.17 2j6mA1 VAL 851 HA -0.03 0.31 1.19 -0.75 4.13 4.85 2j6mA1 VAL 851 HB -0.15 -0.01 -0.07 -0.04 2.12 1.85 2j6mA1 VAL 851 HG13 -0.64 -0.01 -0.24 -0.04 0.97 0.03 2j6mA1 VAL 851 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.84 2j6mA1 LYS 852 H -0.01 0.57 0.30 -0.55 8.42 8.73 2j6mA1 LYS 852 HA 0.14 0.19 0.62 -0.75 4.32 4.52 2j6mA1 LYS 852 HB2 -0.00 -0.03 -0.15 -0.04 1.87 1.64 2j6mA1 LYS 852 HB3 0.05 -0.05 -0.43 -0.04 1.79 1.32 2j6mA1 LYS 852 HG2 0.07 0.12 -0.11 -0.04 1.46 1.49 2j6mA1 LYS 852 HG3 -0.03 -0.05 -0.45 -0.04 1.46 0.89 2j6mA1 LYS 852 HD2 -0.08 -0.07 -0.21 -0.04 1.69 1.29 2j6mA1 LYS 852 HD3 -0.03 0.11 -0.37 -0.04 1.68 1.36 2j6mA1 LYS 852 HE2 -0.12 0.21 -0.05 -0.04 2.99 2.99 2j6mA1 LYS 852 HE3 -0.41 -0.05 -0.09 -0.04 2.99 2.39 2j6mA1 ILE 853 H 0.10 0.50 0.07 -0.55 8.25 8.36 2j6mA1 ILE 853 HA -0.01 0.11 0.76 -0.75 4.18 4.29 2j6mA1 ILE 853 HB 0.15 -0.01 0.24 -0.04 1.89 2.24 2j6mA1 ILE 853 HG12 0.01 -0.03 0.03 -0.04 1.49 1.45 2j6mA1 ILE 853 HG13 0.06 0.08 0.13 -0.04 1.21 1.43 2j6mA1 ILE 853 HG23 0.01 0.01 -0.05 -0.04 0.93 0.85 2j6mA1 ILE 853 HD13 0.02 -0.00 0.03 -0.04 0.88 0.89 2j6mA1 THR 854 H -0.08 0.79 0.40 -0.55 8.28 8.84 2j6mA1 THR 854 HA -0.15 0.17 0.87 -0.75 4.39 4.52 2j6mA1 THR 854 HB -0.02 0.01 -0.21 -0.04 4.32 4.05 2j6mA1 THR 854 HG23 -0.07 0.03 -0.20 -0.04 1.22 0.93 2j6mA1 ASP 855 H -0.19 0.10 0.08 -0.55 8.40 7.84 2j6mA1 ASP 855 HA -0.17 -0.07 0.40 -0.75 4.63 4.04 2j6mA1 ASP 855 HB2 -0.13 -0.02 -0.27 -0.04 2.71 2.25 2j6mA1 ASP 855 HB3 -0.13 0.15 0.27 -0.04 2.70 2.95 2j6mA1 PHE 856 H -0.05 0.13 0.05 -0.55 8.34 7.92 2j6mA1 PHE 856 HA -0.35 0.25 0.78 -0.75 4.62 4.55 2j6mA1 PHE 856 HB2 -0.08 0.02 0.07 -0.04 3.15 3.12 2j6mA1 PHE 856 HB3 -0.13 0.02 0.13 -0.04 3.06 3.04 2j6mA1 PHE 856 HD2 -0.15 -0.03 -0.08 -0.04 7.28 6.97 2j6mA1 PHE 856 HE2 0.04 0.08 -0.07 -0.04 7.38 7.39 2j6mA1 PHE 856 HZ 0.07 0.03 -0.11 -0.04 7.32 7.26 2j6mA1 GLY 857 H -0.12 0.10 -0.29 -0.55 8.43 7.58 2j6mA1 GLY 857 HA2 -0.04 0.08 0.33 -0.51 4.01 3.87 2j6mA1 GLY 857 HA3 -0.10 0.00 0.27 -0.51 4.01 3.67 2j6mA1 LEU 858 H -0.12 -0.04 -0.63 -0.55 8.37 7.03 2j6mA1 LEU 858 HA -0.09 0.19 0.82 -0.75 4.35 4.52 2j6mA1 LEU 858 HB2 -0.07 0.01 -0.14 -0.04 1.64 1.41 2j6mA1 LEU 858 HB3 -0.09 0.01 0.05 -0.04 1.64 1.57 2j6mA1 LEU 858 HG -0.09 -0.17 -0.56 -0.04 1.64 0.77 2j6mA1 LEU 858 HD13 -0.06 -0.00 -0.07 -0.04 0.93 0.76 2j6mA1 LEU 858 HD23 -0.06 0.04 0.03 -0.04 0.89 0.85 2j6mA1 ALA 859 H -0.08 0.04 -0.08 -0.55 8.40 7.73 2j6mA1 ALA 859 HA -0.07 0.20 0.41 -0.75 4.34 4.13 2j6mA1 ALA 859 HB3 0.02 -0.03 -0.00 -0.04 1.41 1.35 2j6mA1 LYS 860 H -0.09 0.35 0.12 -0.55 8.42 8.25 2j6mA1 LYS 860 HA -0.23 0.05 0.59 -0.75 4.32 3.98 2j6mA1 LYS 860 HB2 -0.42 -0.08 -0.04 -0.04 1.87 1.29 2j6mA1 LYS 860 HB3 -0.58 0.04 -0.07 -0.04 1.79 1.15 2j6mA1 LYS 860 HG2 -0.43 0.32 -0.40 -0.04 1.46 0.91 2j6mA1 LYS 860 HG3 -1.58 -0.09 -0.10 -0.04 1.46 -0.36 2j6mA1 LYS 860 HD2 -0.55 -0.07 0.03 -0.04 1.69 1.06 2j6mA1 LYS 860 HD3 -0.31 -0.09 0.20 -0.04 1.68 1.44 2j6mA1 LYS 860 HE2 -0.18 0.25 0.01 -0.04 2.99 3.04 2j6mA1 LYS 860 HE3 -0.18 -0.06 -0.02 -0.04 2.99 2.68 2j6mA1 LEU 861 H -0.14 0.11 0.12 -0.55 8.37 7.92 2j6mA1 LEU 861 HA -0.04 0.22 0.75 -0.75 4.35 4.52 2j6mA1 LEU 861 HB2 -0.02 -0.02 0.06 -0.04 1.64 1.63 2j6mA1 LEU 861 HB3 -0.06 -0.07 0.06 -0.04 1.64 1.53 2j6mA1 LEU 861 HG -0.01 0.16 0.09 -0.04 1.64 1.84 2j6mA1 LEU 861 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.92 2j6mA1 LEU 861 HD23 -0.01 -0.02 -0.31 -0.04 0.89 0.51 2j6mA1 LEU 862 H -0.02 0.53 0.32 -0.55 8.37 8.65 2j6mA1 LEU 862 HA -0.04 0.11 1.04 -0.75 4.35 4.70 2j6mA1 LEU 862 HB2 0.00 0.03 0.25 -0.04 1.64 1.88 2j6mA1 LEU 862 HB3 -0.02 0.11 0.03 -0.04 1.64 1.73 2j6mA1 LEU 862 HG -0.09 0.03 -0.10 -0.04 1.64 1.44 2j6mA1 LEU 862 HD13 -0.15 -0.01 0.01 -0.04 0.93 0.73 2j6mA1 LEU 862 HD23 -0.07 0.02 -0.29 -0.04 0.89 0.51 2j6mA1 GLY 863 H -0.01 0.14 0.10 -0.55 8.43 8.12 2j6mA1 GLY 863 HA2 0.00 0.25 0.88 -0.51 4.01 4.63 2j6mA1 GLY 863 HA3 -0.00 0.04 0.32 -0.51 4.01 3.87 2j6mA1 ALA 864 H 0.01 0.23 0.16 -0.55 8.40 8.25 2j6mA1 ALA 864 HA 0.01 0.07 0.33 -0.75 4.34 3.99 2j6mA1 ALA 864 HB3 0.01 0.02 0.04 -0.04 1.41 1.45 2j6mA1 GLU 865 H 0.01 0.03 -0.70 -0.55 8.60 7.40 2j6mA1 GLU 865 HA 0.02 0.07 0.18 -0.75 4.29 3.80 2j6mA1 GLU 865 HB2 0.02 0.07 -0.14 -0.04 2.09 2.00 2j6mA1 GLU 865 HB3 0.02 -0.03 0.18 -0.04 1.99 2.12 2j6mA1 GLU 865 HG2 0.02 0.05 0.03 -0.04 2.34 2.39 2j6mA1 GLU 865 HG3 0.01 -0.06 -0.08 -0.04 2.34 2.17 2j6mA1 GLU 866 H 0.01 0.59 -0.26 -0.55 8.60 8.39 2j6mA1 GLU 866 HA 0.02 0.01 0.48 -0.75 4.29 4.04 2j6mA1 GLU 866 HB2 0.02 -0.03 0.06 -0.04 2.09 2.10 2j6mA1 GLU 866 HB3 0.02 0.17 0.05 -0.04 1.99 2.18 2j6mA1 GLU 866 HG2 -0.01 -0.09 -0.45 -0.04 2.34 1.74 2j6mA1 GLU 866 HG3 -0.00 0.02 -0.09 -0.04 2.34 2.22 2j6mA1 LYS 867 H 0.01 0.02 0.16 -0.55 8.42 8.06 2j6mA1 LYS 867 HA -0.00 0.26 1.02 -0.75 4.32 4.85 2j6mA1 LYS 867 HB2 0.02 -0.06 0.15 -0.04 1.87 1.93 2j6mA1 LYS 867 HB3 0.02 -0.07 0.03 -0.04 1.79 1.73 2j6mA1 LYS 867 HG2 0.02 0.05 -0.03 -0.04 1.46 1.46 2j6mA1 LYS 867 HG3 0.03 -0.04 0.01 -0.04 1.46 1.42 2j6mA1 LYS 867 HD2 0.04 -0.10 -0.02 -0.04 1.69 1.58 2j6mA1 LYS 867 HD3 0.03 0.17 -0.26 -0.04 1.68 1.58 2j6mA1 LYS 867 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 2j6mA1 LYS 867 HE3 0.03 0.25 -0.04 -0.04 2.99 3.19 2j6mA1 GLU 868 H -0.02 0.06 0.15 -0.55 8.60 8.24 2j6mA1 GLU 868 HA -0.01 0.33 0.97 -0.75 4.29 4.82 2j6mA1 GLU 868 HB2 -0.05 0.04 -0.05 -0.04 2.09 2.00 2j6mA1 GLU 868 HB3 -0.00 -0.04 -0.00 -0.04 1.99 1.91 2j6mA1 GLU 868 HG2 0.01 -0.13 0.17 -0.04 2.34 2.36 2j6mA1 GLU 868 HG3 0.06 0.05 0.10 -0.04 2.34 2.51 2j6mA1 TYR 869 H 0.10 0.57 0.31 -0.55 8.29 8.72 2j6mA1 TYR 869 HA -0.23 0.09 0.71 -0.75 4.56 4.38 2j6mA1 TYR 869 HB2 -0.07 0.03 -0.04 -0.04 3.06 2.95 2j6mA1 TYR 869 HB3 0.02 -0.10 0.09 -0.04 2.98 2.95 2j6mA1 TYR 869 HD2 -0.14 -0.07 -0.08 -0.04 7.15 6.82 2j6mA1 TYR 869 HE2 -0.15 -0.03 -0.06 -0.04 6.85 6.57 2j6mA1 HIS 870 H -0.46 0.14 0.21 -0.55 8.41 7.75 2j6mA1 HIS 870 HA -0.19 0.26 0.69 -0.75 4.63 4.64 2j6mA1 HIS 870 HB2 -0.14 -0.05 0.16 -0.04 3.26 3.19 2j6mA1 HIS 870 HB3 -0.11 0.06 0.06 -0.04 3.20 3.16 2j6mA1 HIS 870 HD2 -0.01 -0.03 0.07 -0.04 6.97 6.94 2j6mA1 HIS 870 HE1 0.01 -0.09 -0.06 -0.04 7.75 7.56 2j6mA1 ALA 871 H -0.14 0.31 0.23 -0.55 8.40 8.26 2j6mA1 ALA 871 HA -0.30 0.16 0.97 -0.75 4.34 4.41 2j6mA1 ALA 871 HB3 -0.17 -0.02 0.01 -0.04 1.41 1.20 2j6mA1 GLU 872 H -0.01 0.08 0.10 -0.55 8.60 8.23 2j6mA1 GLU 872 HA -0.01 0.16 0.65 -0.75 4.29 4.33 2j6mA1 GLU 872 HB2 0.00 0.10 0.12 -0.04 2.09 2.26 2j6mA1 GLU 872 HB3 -0.00 -0.23 0.20 -0.04 1.99 1.91 2j6mA1 GLU 872 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.28 2j6mA1 GLU 872 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 2j6mA1 GLY 873 H -0.00 0.01 0.07 -0.55 8.43 7.96 2j6mA1 GLY 873 HA2 0.01 0.25 0.70 -0.51 4.01 4.46 2j6mA1 GLY 873 HA3 0.00 -0.06 0.39 -0.51 4.01 3.83 2j6mA1 GLY 874 H 0.00 0.12 0.15 -0.55 8.43 8.15 2j6mA1 GLY 874 HA2 0.00 -0.02 0.29 -0.51 4.01 3.78 2j6mA1 GLY 874 HA3 -0.00 0.21 0.83 -0.51 4.01 4.54 2j6mA1 LYS 875 H -0.01 0.22 0.12 -0.55 8.42 8.20 2j6mA1 LYS 875 HA 0.01 0.14 0.92 -0.75 4.32 4.64 2j6mA1 VAL 876 H 0.02 0.21 0.09 -0.55 8.24 8.02 2j6mA1 VAL 876 HA 0.02 0.26 0.83 -0.75 4.13 4.49 2j6mA1 VAL 876 HB 0.09 0.05 -0.14 -0.04 2.12 2.09 2j6mA1 VAL 876 HG13 0.06 0.02 -0.34 -0.04 0.97 0.66 2j6mA1 VAL 876 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 2j6mA1 PRO 877 HA 0.10 0.02 0.49 -0.51 4.44 4.54 2j6mA1 PRO 877 HB2 -0.07 -0.03 0.07 -0.04 2.28 2.21 2j6mA1 PRO 877 HB3 -0.14 0.03 0.04 -0.04 2.02 1.90 2j6mA1 PRO 877 HG2 0.08 0.03 0.06 -0.04 2.03 2.17 2j6mA1 PRO 877 HG3 -0.08 0.07 0.04 -0.04 2.03 2.03 2j6mA1 PRO 877 HD2 0.06 0.19 0.10 -0.04 3.68 3.99 2j6mA1 PRO 877 HD3 -0.02 0.17 0.14 -0.04 3.65 3.91 2j6mA1 ILE 878 H 0.10 0.36 0.25 -0.55 8.25 8.41 2j6mA1 ILE 878 HA 0.03 0.11 0.24 -0.75 4.18 3.81 2j6mA1 ILE 878 HB 0.03 -0.12 0.14 -0.04 1.89 1.90 2j6mA1 ILE 878 HG12 -0.01 0.06 0.02 -0.04 1.49 1.53 2j6mA1 ILE 878 HG13 0.03 0.19 0.14 -0.04 1.21 1.53 2j6mA1 ILE 878 HG23 -0.09 0.04 -0.15 -0.04 0.93 0.68 2j6mA1 ILE 878 HD13 -0.01 0.01 0.01 -0.04 0.88 0.86 2j6mA1 LYS 879 H 0.22 0.06 -0.14 -0.55 8.42 8.00 2j6mA1 LYS 879 HA -0.18 0.08 0.25 -0.75 4.32 3.71 2j6mA1 LYS 879 HB2 -0.05 -0.02 -0.07 -0.04 1.87 1.69 2j6mA1 LYS 879 HB3 -0.20 0.04 -0.05 -0.04 1.79 1.54 2j6mA1 LYS 879 HG2 -0.02 -0.08 -0.06 -0.04 1.46 1.26 2j6mA1 LYS 879 HG3 0.20 -0.06 -0.02 -0.04 1.46 1.54 2j6mA1 LYS 879 HD2 0.07 0.00 -0.09 -0.04 1.69 1.64 2j6mA1 LYS 879 HD3 0.09 0.08 -0.23 -0.04 1.68 1.58 2j6mA1 LYS 879 HE2 0.01 -0.04 -0.24 -0.04 2.99 2.68 2j6mA1 LYS 879 HE3 0.04 -0.19 -0.11 -0.04 2.99 2.69 2j6mA1 TRP 880 H 0.61 0.32 -0.55 -0.55 7.97 7.80 2j6mA1 TRP 880 HA 0.18 0.16 0.83 -0.75 4.62 5.04 2j6mA1 TRP 880 HB2 0.09 0.07 0.01 -0.04 3.23 3.36 2j6mA1 TRP 880 HB3 0.14 0.04 0.15 -0.04 3.23 3.52 2j6mA1 TRP 880 HD1 0.16 0.14 0.07 -0.04 7.22 7.55 2j6mA1 TRP 880 HE1 0.13 -0.19 0.01 -0.04 10.20 10.11 2j6mA1 TRP 880 HE3 0.06 -0.04 -0.20 -0.04 7.59 7.37 2j6mA1 TRP 880 HZ2 0.12 -0.02 0.01 -0.04 7.44 7.50 2j6mA1 TRP 880 HZ3 0.07 -0.03 -0.06 -0.04 7.13 7.06 2j6mA1 TRP 880 HH2 0.09 0.02 -0.02 -0.04 7.19 7.24 2j6mA1 MET 881 H 0.09 0.53 -0.12 -0.55 8.47 8.41 2j6mA1 MET 881 HA -0.01 0.04 0.71 -0.75 4.52 4.51 2j6mA1 MET 881 HB2 -0.10 0.08 0.04 -0.04 2.15 2.13 2j6mA1 MET 881 HB3 -0.16 -0.05 -0.08 -0.04 2.03 1.70 2j6mA1 MET 881 HG2 0.13 -0.01 -0.13 -0.04 2.63 2.58 2j6mA1 MET 881 HG3 0.13 0.28 -0.23 -0.04 2.56 2.70 2j6mA1 MET 881 HE3 -0.00 -0.00 -0.27 -0.04 2.10 1.79 2j6mA1 ALA 882 H -0.33 0.04 0.17 -0.55 8.40 7.74 2j6mA1 ALA 882 HA -2.54 0.20 0.43 -0.75 4.34 1.68 2j6mA1 ALA 882 HB3 -0.26 -0.02 0.20 -0.04 1.41 1.30 2j6mA1 LEU 883 H -1.10 0.22 0.14 -0.55 8.37 7.08 2j6mA1 LEU 883 HA -0.41 0.17 0.38 -0.75 4.35 3.74 2j6mA1 LEU 883 HB2 -0.22 0.13 0.08 -0.04 1.64 1.59 2j6mA1 LEU 883 HB3 -0.15 -0.05 0.10 -0.04 1.64 1.51 2j6mA1 LEU 883 HG -0.10 -0.11 -0.10 -0.04 1.64 1.29 2j6mA1 LEU 883 HD13 -0.08 0.03 -0.05 -0.04 0.93 0.79 2j6mA1 LEU 883 HD23 0.00 0.02 -0.03 -0.04 0.89 0.83 2j6mA1 GLU 884 H -0.24 0.13 -0.04 -0.55 8.60 7.91 2j6mA1 GLU 884 HA -0.19 0.05 0.41 -0.75 4.29 3.82 2j6mA1 GLU 884 HB2 -0.18 0.16 -0.04 -0.04 2.09 1.99 2j6mA1 GLU 884 HB3 -0.18 0.01 0.04 -0.04 1.99 1.82 2j6mA1 GLU 884 HG2 -0.10 0.03 0.03 -0.04 2.34 2.27 2j6mA1 GLU 884 HG3 -0.13 -0.02 0.12 -0.04 2.34 2.27 2j6mA1 SER 885 H -0.35 0.00 -0.32 -0.55 8.46 7.25 2j6mA1 SER 885 HA -0.64 0.09 0.24 -0.75 4.49 3.43 2j6mA1 SER 885 HB2 -0.35 0.12 -0.05 -0.04 3.95 3.62 2j6mA1 SER 885 HB3 -0.81 0.04 -0.00 -0.04 3.93 3.11 2j6mA1 ILE 886 H -0.24 0.27 -0.69 -0.55 8.25 7.04 2j6mA1 ILE 886 HA -0.10 0.12 0.68 -0.75 4.18 4.12 2j6mA1 ILE 886 HB -0.18 0.11 0.15 -0.04 1.89 1.93 2j6mA1 ILE 886 HG12 -0.12 -0.08 -0.05 -0.04 1.49 1.20 2j6mA1 ILE 886 HG13 -0.22 0.07 -0.18 -0.04 1.21 0.83 2j6mA1 ILE 886 HG23 -0.09 -0.04 -0.10 -0.04 0.93 0.66 2j6mA1 ILE 886 HD13 -0.22 0.00 -0.11 -0.04 0.88 0.51 2j6mA1 LEU 887 H -0.05 0.42 0.16 -0.55 8.37 8.34 2j6mA1 LEU 887 HA -0.01 0.17 0.77 -0.75 4.35 4.52 2j6mA1 LEU 887 HB2 0.33 -0.07 0.10 -0.04 1.64 1.96 2j6mA1 LEU 887 HB3 0.13 -0.02 0.03 -0.04 1.64 1.74 2j6mA1 LEU 887 HG -0.04 0.11 0.05 -0.04 1.64 1.72 2j6mA1 LEU 887 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 2j6mA1 LEU 887 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 2j6mA1 HIS 888 H 0.14 0.47 0.21 -0.55 8.41 8.69 2j6mA1 HIS 888 HA -0.05 0.24 0.89 -0.75 4.63 4.97 2j6mA1 HIS 888 HB2 -0.05 -0.08 0.06 -0.04 3.26 3.16 2j6mA1 HIS 888 HB3 -0.02 0.00 0.10 -0.04 3.20 3.24 2j6mA1 HIS 888 HD2 -0.02 -0.01 -0.01 -0.04 6.97 6.88 2j6mA1 HIS 888 HE1 -0.03 0.02 -0.06 -0.04 7.75 7.63 2j6mA1 ARG 889 H -0.03 0.22 -0.28 -0.55 8.46 7.82 2j6mA1 ARG 889 HA -0.07 0.23 0.28 -0.75 4.34 4.03 2j6mA1 ARG 889 HB2 0.04 0.12 -0.12 -0.04 1.90 1.90 2j6mA1 ARG 889 HB3 0.14 -0.12 0.22 -0.04 1.80 2.00 2j6mA1 ARG 889 HG2 0.08 0.04 -0.03 -0.04 1.67 1.72 2j6mA1 ARG 889 HG3 0.01 0.05 -0.17 -0.04 1.67 1.52 2j6mA1 ARG 889 HD2 -0.01 -0.02 -0.14 -0.04 3.22 3.01 2j6mA1 ARG 889 HD3 -0.00 -0.01 -0.18 -0.04 3.22 2.98 2j6mA1 ILE 890 H -0.07 0.02 -0.64 -0.55 8.25 7.01 2j6mA1 ILE 890 HA 0.07 0.24 0.43 -0.75 4.18 4.16 2j6mA1 ILE 890 HB -0.06 -0.13 -0.11 -0.04 1.89 1.54 2j6mA1 ILE 890 HG12 0.16 0.04 -0.14 -0.04 1.49 1.51 2j6mA1 ILE 890 HG13 0.16 0.13 -0.15 -0.04 1.21 1.31 2j6mA1 ILE 890 HG23 -0.02 -0.05 -0.31 -0.04 0.93 0.51 2j6mA1 ILE 890 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.80 2j6mA1 TYR 891 H 0.18 0.30 0.26 -0.55 8.29 8.48 2j6mA1 TYR 891 HA 0.04 0.05 0.78 -0.75 4.56 4.68 2j6mA1 TYR 891 HB2 0.23 0.07 0.06 -0.04 3.06 3.37 2j6mA1 TYR 891 HB3 0.11 -0.08 0.02 -0.04 2.98 3.00 2j6mA1 TYR 891 HD2 0.05 0.16 -0.08 -0.04 7.15 7.23 2j6mA1 TYR 891 HE2 0.02 0.04 -0.04 -0.04 6.85 6.83 2j6mA1 THR 892 H 0.16 0.23 0.22 -0.55 8.28 8.35 2j6mA1 THR 892 HA -0.03 0.31 0.57 -0.75 4.39 4.49 2j6mA1 THR 892 HB 0.02 0.26 -0.08 -0.04 4.32 4.48 2j6mA1 THR 892 HG23 0.05 -0.08 -0.22 -0.04 1.22 0.93 2j6mA1 HIS 893 H -0.08 0.33 0.18 -0.55 8.41 8.29 2j6mA1 HIS 893 HA 0.21 0.09 0.49 -0.75 4.63 4.68 2j6mA1 HIS 893 HB2 0.10 0.01 0.16 -0.04 3.26 3.49 2j6mA1 HIS 893 HB3 0.20 -0.00 0.09 -0.04 3.20 3.44 2j6mA1 HIS 893 HD2 0.15 -0.04 -0.10 -0.04 6.97 6.93 2j6mA1 HIS 893 HE1 0.03 0.11 0.05 -0.04 7.75 7.90 2j6mA1 GLN 894 H 0.14 0.14 -0.13 -0.55 8.47 8.07 2j6mA1 GLN 894 HA 0.03 0.14 0.44 -0.75 4.36 4.21 2j6mA1 GLN 894 HB2 0.08 -0.08 -0.00 -0.04 2.15 2.10 2j6mA1 GLN 894 HB3 0.07 0.22 0.14 -0.04 2.02 2.41 2j6mA1 GLN 894 HG2 0.08 -0.12 0.02 -0.04 2.40 2.34 2j6mA1 GLN 894 HG3 0.04 0.13 -0.02 -0.04 2.39 2.49 2j6mA1 GLN 894 HE21 -0.07 0.09 -0.44 -0.04 6.97 6.52 2j6mA1 GLN 894 HE22 -0.00 0.27 0.02 -0.04 7.69 7.94 2j6mA1 SER 895 H 0.14 0.23 -0.46 -0.55 8.46 7.83 2j6mA1 SER 895 HA 0.19 0.17 0.75 -0.75 4.49 4.85 2j6mA1 SER 895 HB2 -0.00 -0.02 0.18 -0.04 3.95 4.07 2j6mA1 SER 895 HB3 0.02 -0.00 0.07 -0.04 3.93 3.98 2j6mA1 ASP 896 H 0.25 0.32 -0.18 -0.55 8.40 8.24 2j6mA1 ASP 896 HA 0.33 0.02 0.51 -0.75 4.63 4.73 2j6mA1 ASP 896 HB2 0.48 0.36 0.35 -0.04 2.71 3.86 2j6mA1 ASP 896 HB3 0.65 -0.00 0.05 -0.04 2.70 3.36 2j6mA1 VAL 897 H 0.11 0.24 -0.17 -0.55 8.24 7.87 2j6mA1 VAL 897 HA -0.19 -0.01 0.34 -0.75 4.13 3.52 2j6mA1 VAL 897 HB 0.02 0.24 0.17 -0.04 2.12 2.50 2j6mA1 VAL 897 HG13 -0.12 0.01 -0.05 -0.04 0.97 0.77 2j6mA1 VAL 897 HG23 -0.59 0.03 0.06 -0.04 0.95 0.42 2j6mA1 TRP 898 H 0.41 0.19 -0.27 -0.55 7.97 7.76 2j6mA1 TRP 898 HA 0.37 0.27 0.44 -0.75 4.62 4.94 2j6mA1 TRP 898 HB2 0.18 0.05 0.25 -0.04 3.23 3.66 2j6mA1 TRP 898 HB3 0.19 0.04 0.18 -0.04 3.23 3.60 2j6mA1 TRP 898 HD1 0.22 -0.00 -0.73 -0.04 7.22 6.67 2j6mA1 TRP 898 HE1 -0.29 0.02 -0.20 -0.04 10.20 9.69 2j6mA1 TRP 898 HE3 0.13 0.06 0.07 -0.04 7.59 7.80 2j6mA1 TRP 898 HZ2 -0.26 0.01 -0.05 -0.04 7.44 7.11 2j6mA1 TRP 898 HZ3 0.05 0.05 -0.24 -0.04 7.13 6.96 2j6mA1 TRP 898 HH2 -0.03 0.07 -0.05 -0.04 7.19 7.14 2j6mA1 SER 899 H 0.52 0.38 -0.12 -0.55 8.46 8.69 2j6mA1 SER 899 HA 0.60 0.16 0.43 -0.75 4.49 4.92 2j6mA1 SER 899 HB2 0.36 -0.03 0.14 -0.04 3.95 4.38 2j6mA1 SER 899 HB3 0.38 0.13 0.14 -0.04 3.93 4.53 2j6mA1 TYR 900 H 0.50 0.44 -0.54 -0.55 8.29 8.14 2j6mA1 TYR 900 HA 0.25 -0.08 0.38 -0.75 4.56 4.36 2j6mA1 TYR 900 HB2 0.42 -0.06 0.04 -0.04 3.06 3.42 2j6mA1 TYR 900 HB3 0.20 0.35 0.23 -0.04 2.98 3.73 2j6mA1 TYR 900 HD2 0.13 0.04 -0.14 -0.04 7.15 7.14 2j6mA1 TYR 900 HE2 0.09 -0.03 -0.11 -0.04 6.85 6.76 2j6mA1 GLY 901 H 0.36 0.62 0.02 -0.55 8.43 8.88 2j6mA1 GLY 901 HA2 -0.08 -0.05 0.40 -0.51 4.01 3.77 2j6mA1 GLY 901 HA3 -0.10 0.15 0.34 -0.51 4.01 3.88 2j6mA1 VAL 902 H 0.53 0.48 -0.30 -0.55 8.24 8.41 2j6mA1 VAL 902 HA 0.41 0.04 0.49 -0.75 4.13 4.32 2j6mA1 VAL 902 HB 0.27 0.14 0.10 -0.04 2.12 2.59 2j6mA1 VAL 902 HG13 -0.56 -0.03 -0.04 -0.04 0.97 0.31 2j6mA1 VAL 902 HG23 0.22 0.07 -0.01 -0.04 0.95 1.19 2j6mA1 THR 903 H 0.29 0.50 -0.19 -0.55 8.28 8.33 2j6mA1 THR 903 HA 0.33 -0.11 0.43 -0.75 4.39 4.30 2j6mA1 THR 903 HB 0.01 0.15 0.09 -0.04 4.32 4.53 2j6mA1 THR 903 HG23 0.08 -0.05 -0.23 -0.04 1.22 0.97 2j6mA1 VAL 904 H -0.05 0.74 -0.16 -0.55 8.24 8.22 2j6mA1 VAL 904 HA -0.09 -0.01 0.37 -0.75 4.13 3.64 2j6mA1 VAL 904 HB -0.07 0.16 0.07 -0.04 2.12 2.23 2j6mA1 VAL 904 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 2j6mA1 VAL 904 HG23 -0.76 0.06 -0.02 -0.04 0.95 0.19 2j6mA1 TRP 905 H 0.36 0.32 -0.47 -0.55 7.97 7.63 2j6mA1 TRP 905 HA 0.08 0.03 0.34 -0.75 4.62 4.31 2j6mA1 TRP 905 HB2 0.32 0.18 0.14 -0.04 3.23 3.83 2j6mA1 TRP 905 HB3 0.10 0.12 0.11 -0.04 3.23 3.52 2j6mA1 TRP 905 HD1 0.38 0.01 -0.02 -0.04 7.22 7.54 2j6mA1 TRP 905 HE1 0.10 0.71 -0.06 -0.04 10.20 10.91 2j6mA1 TRP 905 HE3 -0.05 0.07 -0.34 -0.04 7.59 7.23 2j6mA1 TRP 905 HZ2 -0.06 0.01 -0.08 -0.04 7.44 7.27 2j6mA1 TRP 905 HZ3 -0.08 -0.05 -0.54 -0.04 7.13 6.42 2j6mA1 TRP 905 HH2 -0.08 0.01 -0.11 -0.04 7.19 6.97 2j6mA1 GLU 906 H 0.34 0.53 -0.20 -0.55 8.60 8.73 2j6mA1 GLU 906 HA 0.19 0.02 0.35 -0.75 4.29 4.09 2j6mA1 GLU 906 HB2 0.21 0.15 0.21 -0.04 2.09 2.63 2j6mA1 GLU 906 HB3 0.22 -0.08 0.01 -0.04 1.99 2.10 2j6mA1 GLU 906 HG2 0.35 0.04 0.03 -0.04 2.34 2.72 2j6mA1 GLU 906 HG3 0.36 0.35 0.12 -0.04 2.34 3.13 2j6mA1 LEU 907 H 0.06 0.54 -0.12 -0.55 8.37 8.31 2j6mA1 LEU 907 HA 0.00 -0.01 0.31 -0.75 4.35 3.90 2j6mA1 LEU 907 HB2 0.02 0.11 -0.02 -0.04 1.64 1.71 2j6mA1 LEU 907 HB3 0.13 -0.03 0.01 -0.04 1.64 1.71 2j6mA1 LEU 907 HG 0.04 0.34 0.05 -0.04 1.64 2.03 2j6mA1 LEU 907 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.87 2j6mA1 LEU 907 HD23 0.04 -0.04 -0.09 -0.04 0.89 0.75 2j6mA1 MET 908 H -0.15 0.45 -0.45 -0.55 8.47 7.77 2j6mA1 MET 908 HA -0.35 0.06 0.52 -0.75 4.52 3.99 2j6mA1 MET 908 HB2 -0.13 0.27 0.11 -0.04 2.15 2.37 2j6mA1 MET 908 HB3 -0.28 -0.03 -0.04 -0.04 2.03 1.64 2j6mA1 MET 908 HG2 -0.04 -0.04 -0.06 -0.04 2.63 2.45 2j6mA1 MET 908 HG3 -0.13 -0.06 -0.02 -0.04 2.56 2.32 2j6mA1 MET 908 HE3 0.09 -0.01 -0.11 -0.04 2.10 2.03 2j6mA1 THR 909 H -0.40 0.48 -0.21 -0.55 8.28 7.60 2j6mA1 THR 909 HA -0.23 0.13 0.83 -0.75 4.39 4.37 2j6mA1 THR 909 HB -0.41 -0.04 0.16 -0.04 4.32 3.99 2j6mA1 THR 909 HG23 -1.57 0.07 -0.04 -0.04 1.22 -0.35 2j6mA1 PHE 910 H -0.50 0.26 -0.62 -0.55 8.34 6.92 2j6mA1 PHE 910 HA 0.04 0.07 0.24 -0.75 4.62 4.21 2j6mA1 PHE 910 HB2 -0.03 0.14 -0.17 -0.04 3.15 3.05 2j6mA1 PHE 910 HB3 0.01 0.01 0.12 -0.04 3.06 3.16 2j6mA1 PHE 910 HD2 -0.01 -0.02 -0.15 -0.04 7.28 7.06 2j6mA1 PHE 910 HE2 -0.01 0.00 0.05 -0.04 7.38 7.38 2j6mA1 PHE 910 HZ -0.02 -0.06 0.00 -0.04 7.32 7.21 2j6mA1 GLY 911 H 0.00 0.51 -0.17 -0.55 8.43 8.24 2j6mA1 GLY 911 HA2 0.12 -0.10 0.20 -0.51 4.01 3.72 2j6mA1 GLY 911 HA3 0.12 0.16 0.76 -0.51 4.01 4.54 2j6mA1 SER 912 H 0.00 0.05 -0.09 -0.55 8.46 7.88 2j6mA1 SER 912 HA 0.11 0.12 0.46 -0.75 4.49 4.43 2j6mA1 SER 912 HB2 -0.04 -0.03 -0.04 -0.04 3.95 3.79 2j6mA1 SER 912 HB3 0.18 -0.07 0.08 -0.04 3.93 4.08 2j6mA1 LYS 913 H 0.18 0.14 0.11 -0.55 8.42 8.30 2j6mA1 LYS 913 HA 0.19 0.21 0.83 -0.75 4.32 4.79 2j6mA1 LYS 913 HB2 0.11 -0.09 0.12 -0.04 1.87 1.97 2j6mA1 LYS 913 HB3 0.13 0.06 0.01 -0.04 1.79 1.95 2j6mA1 LYS 913 HG2 0.17 0.08 -0.10 -0.04 1.46 1.56 2j6mA1 LYS 913 HG3 0.13 -0.01 -0.00 -0.04 1.46 1.53 2j6mA1 LYS 913 HD2 0.10 -0.05 0.01 -0.04 1.69 1.71 2j6mA1 LYS 913 HD3 0.13 0.00 -0.01 -0.04 1.68 1.76 2j6mA1 LYS 913 HE2 0.11 0.03 -0.02 -0.04 2.99 3.07 2j6mA1 LYS 913 HE3 0.09 0.01 -0.00 -0.04 2.99 3.04 2j6mA1 PRO 914 HA -0.63 0.05 0.48 -0.51 4.44 3.82 2j6mA1 PRO 914 HB2 -0.46 0.09 -0.05 -0.04 2.28 1.82 2j6mA1 PRO 914 HB3 -0.74 0.06 0.05 -0.04 2.02 1.35 2j6mA1 PRO 914 HG2 -0.77 -0.04 0.01 -0.04 2.03 1.19 2j6mA1 PRO 914 HG3 -1.63 0.06 -0.04 -0.04 2.03 0.38 2j6mA1 PRO 914 HD2 -0.05 0.06 0.21 -0.04 3.68 3.85 2j6mA1 PRO 914 HD3 -0.04 0.20 0.05 -0.04 3.65 3.81 2j6mA1 TYR 915 H -0.78 0.15 0.16 -0.55 8.29 7.26 2j6mA1 TYR 915 HA -0.15 0.04 0.34 -0.75 4.56 4.03 2j6mA1 TYR 915 HB2 -0.16 0.11 -0.20 -0.04 3.06 2.77 2j6mA1 TYR 915 HB3 -0.13 -0.06 0.07 -0.04 2.98 2.82 2j6mA1 TYR 915 HD2 -0.28 0.00 -0.24 -0.04 7.15 6.60 2j6mA1 TYR 915 HE2 -0.35 0.16 -0.10 -0.04 6.85 6.52 2j6mA1 ASP 916 H -0.02 0.25 -0.86 -0.55 8.40 7.22 2j6mA1 ASP 916 HA 0.06 0.04 0.28 -0.75 4.63 4.25 2j6mA1 ASP 916 HB2 0.08 0.20 0.07 -0.04 2.71 3.02 2j6mA1 ASP 916 HB3 0.06 -0.04 -0.10 -0.04 2.70 2.59 2j6mA1 GLY 917 H 0.05 0.08 0.07 -0.55 8.43 8.09 2j6mA1 GLY 917 HA2 0.03 -0.03 0.40 -0.51 4.01 3.90 2j6mA1 GLY 917 HA3 0.03 0.11 0.79 -0.51 4.01 4.43 2j6mA1 ILE 918 H 0.04 0.40 -0.35 -0.55 8.25 7.79 2j6mA1 ILE 918 HA 0.02 -0.06 0.08 -0.75 4.18 3.46 2j6mA1 ILE 918 HB 0.05 0.10 0.05 -0.04 1.89 2.04 2j6mA1 ILE 918 HG12 0.07 -0.06 0.03 -0.04 1.49 1.49 2j6mA1 ILE 918 HG13 0.02 -0.07 0.04 -0.04 1.21 1.16 2j6mA1 ILE 918 HG23 -0.03 -0.04 0.03 -0.04 0.93 0.84 2j6mA1 ILE 918 HD13 0.04 0.06 0.02 -0.04 0.88 0.95 2j6mA1 PRO 919 HA 0.01 0.10 0.80 -0.51 4.44 4.83 2j6mA1 PRO 919 HB2 0.00 -0.06 -0.02 -0.04 2.28 2.16 2j6mA1 PRO 919 HB3 0.01 0.20 -0.06 -0.04 2.02 2.13 2j6mA1 PRO 919 HG2 -0.01 -0.09 0.11 -0.04 2.03 2.01 2j6mA1 PRO 919 HG3 0.00 0.11 -0.02 -0.04 2.03 2.08 2j6mA1 PRO 919 HD2 -0.01 0.04 0.24 -0.04 3.68 3.91 2j6mA1 PRO 919 HD3 0.01 0.19 0.03 -0.04 3.65 3.83 2j6mA1 ALA 920 H 0.00 0.23 0.16 -0.55 8.40 8.25 2j6mA1 ALA 920 HA -0.06 0.03 -0.09 -0.75 4.34 3.46 2j6mA1 ALA 920 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 2j6mA1 SER 921 H -0.02 0.07 -0.10 -0.55 8.46 7.87 2j6mA1 SER 921 HA -0.03 0.11 0.57 -0.75 4.49 4.38 2j6mA1 SER 921 HB2 -0.02 0.06 -0.03 -0.04 3.95 3.92 2j6mA1 SER 921 HB3 -0.02 0.03 0.10 -0.04 3.93 4.01 2j6mA1 GLU 922 H -0.03 0.94 0.23 -0.55 8.60 9.20 2j6mA1 GLU 922 HA -0.04 0.03 0.22 -0.75 4.29 3.75 2j6mA1 GLU 922 HB2 -0.04 0.23 0.25 -0.04 2.09 2.49 2j6mA1 GLU 922 HB3 -0.04 -0.07 0.05 -0.04 1.99 1.89 2j6mA1 GLU 922 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.30 2j6mA1 GLU 922 HG3 -0.01 -0.01 0.11 -0.04 2.34 2.39 2j6mA1 ILE 923 H -0.09 0.15 -0.66 -0.55 8.25 7.09 2j6mA1 ILE 923 HA -0.18 -0.01 -0.03 -0.75 4.18 3.20 2j6mA1 ILE 923 HB -0.16 0.13 0.04 -0.04 1.89 1.85 2j6mA1 ILE 923 HG12 -0.17 -0.05 -0.25 -0.04 1.49 0.98 2j6mA1 ILE 923 HG13 -0.15 -0.09 -0.18 -0.04 1.21 0.74 2j6mA1 ILE 923 HG23 -0.40 0.02 -0.31 -0.04 0.93 0.20 2j6mA1 ILE 923 HD13 -0.55 0.03 -0.18 -0.04 0.88 0.14 2j6mA1 SER 924 H -0.11 0.26 -0.02 -0.55 8.46 8.04 2j6mA1 SER 924 HA -0.12 0.03 0.22 -0.75 4.49 3.86 2j6mA1 SER 924 HB2 -0.08 0.02 0.07 -0.04 3.95 3.92 2j6mA1 SER 924 HB3 -0.06 0.06 0.05 -0.04 3.93 3.94 2j6mA1 SER 925 H -0.07 0.26 -0.81 -0.55 8.46 7.30 2j6mA1 SER 925 HA -0.03 0.02 0.23 -0.75 4.49 3.96 2j6mA1 SER 925 HB2 -0.03 -0.08 0.19 -0.04 3.95 3.98 2j6mA1 SER 925 HB3 -0.02 -0.04 -0.02 -0.04 3.93 3.81 2j6mA1 ILE 926 H -0.04 0.20 0.15 -0.55 8.25 8.02 2j6mA1 ILE 926 HA -0.01 -0.02 0.48 -0.75 4.18 3.88 2j6mA1 ILE 926 HB -0.09 0.33 0.14 -0.04 1.89 2.23 2j6mA1 ILE 926 HG12 -0.01 -0.02 0.04 -0.04 1.49 1.46 2j6mA1 ILE 926 HG13 -0.03 0.02 0.08 -0.04 1.21 1.24 2j6mA1 ILE 926 HG23 -0.05 -0.09 -0.07 -0.04 0.93 0.68 2j6mA1 ILE 926 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 2j6mA1 LEU 927 H -0.08 0.24 -0.17 -0.55 8.37 7.81 2j6mA1 LEU 927 HA 0.03 0.23 0.27 -0.75 4.35 4.13 2j6mA1 LEU 927 HB2 -0.09 0.03 -0.15 -0.04 1.64 1.39 2j6mA1 LEU 927 HB3 -0.00 -0.01 -0.15 -0.04 1.64 1.43 2j6mA1 LEU 927 HG 0.26 0.03 0.00 -0.04 1.64 1.89 2j6mA1 LEU 927 HD13 -0.07 0.02 -0.05 -0.04 0.93 0.79 2j6mA1 LEU 927 HD23 -0.10 -0.03 -0.14 -0.04 0.89 0.59 2j6mA1 GLU 928 H -0.02 0.20 -0.74 -0.55 8.60 7.49 2j6mA1 GLU 928 HA 0.01 -0.10 0.53 -0.75 4.29 3.98 2j6mA1 GLU 928 HB2 -0.01 0.22 0.35 -0.04 2.09 2.61 2j6mA1 GLU 928 HB3 -0.00 -0.18 0.08 -0.04 1.99 1.85 2j6mA1 GLU 928 HG2 -0.02 -0.17 0.09 -0.04 2.34 2.20 2j6mA1 GLU 928 HG3 -0.03 0.82 0.23 -0.04 2.34 3.32 2j6mA1 LYS 929 H 0.00 0.67 0.42 -0.55 8.42 8.96 2j6mA1 LYS 929 HA 0.01 -0.03 0.46 -0.75 4.32 4.01 2j6mA1 LYS 929 HB2 0.01 -0.07 0.17 -0.04 1.87 1.94 2j6mA1 LYS 929 HB3 0.01 -0.07 0.08 -0.04 1.79 1.77 2j6mA1 LYS 929 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 2j6mA1 LYS 929 HG3 -0.00 0.14 0.01 -0.04 1.46 1.57 2j6mA1 LYS 929 HD2 -0.00 -0.06 0.06 -0.04 1.69 1.64 2j6mA1 LYS 929 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 2j6mA1 LYS 929 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2j6mA1 LYS 929 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 2j6mA1 GLY 930 H 0.03 0.34 -0.34 -0.55 8.43 7.91 2j6mA1 GLY 930 HA2 0.04 0.06 0.21 -0.51 4.01 3.82 2j6mA1 GLY 930 HA3 0.03 0.12 0.88 -0.51 4.01 4.53 2j6mA1 GLU 931 H 0.02 0.03 -0.12 -0.55 8.60 7.98 2j6mA1 GLU 931 HA 0.03 0.06 0.39 -0.75 4.29 4.02 2j6mA1 GLU 931 HB2 0.02 -0.01 -0.00 -0.04 2.09 2.05 2j6mA1 GLU 931 HB3 0.02 -0.10 -0.10 -0.04 1.99 1.76 2j6mA1 GLU 931 HG2 0.04 -0.01 -0.29 -0.04 2.34 2.03 2j6mA1 GLU 931 HG3 0.01 0.06 0.01 -0.04 2.34 2.39 2j6mA1 ARG 932 H 0.01 0.20 0.16 -0.55 8.46 8.28 2j6mA1 ARG 932 HA -0.16 0.12 0.66 -0.75 4.34 4.20 2j6mA1 ARG 932 HB2 0.08 0.01 -0.02 -0.04 1.90 1.93 2j6mA1 ARG 932 HB3 -0.25 -0.05 0.10 -0.04 1.80 1.56 2j6mA1 ARG 932 HG2 0.04 0.11 -0.32 -0.04 1.67 1.46 2j6mA1 ARG 932 HG3 0.09 0.02 -0.06 -0.04 1.67 1.68 2j6mA1 ARG 932 HD2 -0.24 -0.13 0.08 -0.04 3.22 2.89 2j6mA1 ARG 932 HD3 0.01 0.59 -0.22 -0.04 3.22 3.56 2j6mA1 LEU 933 H -0.87 0.12 0.08 -0.55 8.37 7.15 2j6mA1 LEU 933 HA -0.59 0.02 0.46 -0.75 4.35 3.48 2j6mA1 LEU 933 HB2 -0.92 0.02 0.05 -0.04 1.64 0.75 2j6mA1 LEU 933 HB3 -1.67 0.07 0.04 -0.04 1.64 0.05 2j6mA1 LEU 933 HG -1.37 -0.01 0.04 -0.04 1.64 0.27 2j6mA1 LEU 933 HD13 -1.40 0.02 -0.00 -0.04 0.93 -0.50 2j6mA1 LEU 933 HD23 -1.91 0.01 0.05 -0.04 0.89 -1.00 2j6mA1 PRO 934 HA 0.13 0.08 0.42 -0.51 4.44 4.57 2j6mA1 PRO 934 HB2 0.10 0.08 0.00 -0.04 2.28 2.42 2j6mA1 PRO 934 HB3 0.07 0.01 0.10 -0.04 2.02 2.16 2j6mA1 PRO 934 HG2 0.61 0.03 -0.12 -0.04 2.03 2.51 2j6mA1 PRO 934 HG3 0.22 0.02 0.01 -0.04 2.03 2.25 2j6mA1 PRO 934 HD2 -0.26 0.00 0.20 -0.04 3.68 3.58 2j6mA1 PRO 934 HD3 -0.08 0.14 0.19 -0.04 3.65 3.85 2j6mA1 GLN 935 H -0.23 0.09 0.10 -0.55 8.47 7.89 2j6mA1 GLN 935 HA -0.74 0.14 0.60 -0.75 4.36 3.61 2j6mA1 GLN 935 HB2 -1.70 -0.02 0.04 -0.04 2.15 0.42 2j6mA1 GLN 935 HB3 -0.42 -0.06 0.13 -0.04 2.02 1.63 2j6mA1 GLN 935 HG2 -0.20 0.08 -0.31 -0.04 2.40 1.92 2j6mA1 GLN 935 HG3 -0.29 0.00 -0.09 -0.04 2.39 1.97 2j6mA1 GLN 935 HE21 0.00 -0.21 -0.12 -0.04 6.97 6.61 2j6mA1 GLN 935 HE22 -0.04 0.56 -0.04 -0.04 7.69 8.13 2j6mA1 PRO 936 HA -0.15 0.11 0.41 -0.51 4.44 4.30 2j6mA1 PRO 936 HB2 -0.19 -0.06 -0.05 -0.04 2.28 1.94 2j6mA1 PRO 936 HB3 -0.38 0.08 -0.11 -0.04 2.02 1.56 2j6mA1 PRO 936 HG2 -0.35 0.00 -0.00 -0.04 2.03 1.64 2j6mA1 PRO 936 HG3 -0.90 0.08 -0.02 -0.04 2.03 1.15 2j6mA1 PRO 936 HD2 -0.00 0.01 0.14 -0.04 3.68 3.79 2j6mA1 PRO 936 HD3 0.21 0.28 0.28 -0.04 3.65 4.37 2j6mA1 PRO 937 HA -0.03 0.08 0.43 -0.51 4.44 4.40 2j6mA1 PRO 937 HB2 0.01 0.03 0.09 -0.04 2.28 2.37 2j6mA1 PRO 937 HB3 -0.01 0.01 0.13 -0.04 2.02 2.11 2j6mA1 PRO 937 HG2 0.00 0.05 0.14 -0.04 2.03 2.18 2j6mA1 PRO 937 HG3 -0.01 0.04 0.11 -0.04 2.03 2.12 2j6mA1 PRO 937 HD2 -0.10 0.07 0.24 -0.04 3.68 3.85 2j6mA1 PRO 937 HD3 -0.04 0.17 0.19 -0.04 3.65 3.92 2j6mA1 ILE 938 H 0.02 0.14 -0.11 -0.55 8.25 7.74 2j6mA1 ILE 938 HA 0.02 0.17 0.46 -0.75 4.18 4.08 2j6mA1 ILE 938 HB 0.05 -0.15 0.05 -0.04 1.89 1.80 2j6mA1 ILE 938 HG12 0.01 0.12 0.07 -0.04 1.49 1.64 2j6mA1 ILE 938 HG13 -0.04 -0.00 -0.23 -0.04 1.21 0.89 2j6mA1 ILE 938 HG23 0.19 0.03 0.11 -0.04 0.93 1.21 2j6mA1 ILE 938 HD13 -0.08 -0.03 -0.02 -0.04 0.88 0.71 2j6mA1 CYS 939 H -0.03 0.66 -0.63 -0.55 8.50 7.95 2j6mA1 CYS 939 HA 0.02 0.05 0.78 -0.75 4.58 4.67 2j6mA1 CYS 939 HB2 -0.04 0.37 0.11 -0.04 2.97 3.37 2j6mA1 CYS 939 HB3 0.05 -0.03 -0.08 -0.04 2.97 2.86 2j6mA1 THR 940 H 0.06 0.30 0.31 -0.55 8.28 8.40 2j6mA1 THR 940 HA 0.03 0.16 0.51 -0.75 4.39 4.34 2j6mA1 THR 940 HB 0.06 -0.21 0.20 -0.04 4.32 4.33 2j6mA1 THR 940 HG23 -0.00 0.09 -0.03 -0.04 1.22 1.23 2j6mA1 ILE 941 H 0.04 0.19 0.18 -0.55 8.25 8.12 2j6mA1 ILE 941 HA 0.13 0.14 0.39 -0.75 4.18 4.08 2j6mA1 ILE 941 HB 0.05 0.07 0.12 -0.04 1.89 2.08 2j6mA1 ILE 941 HG12 0.05 -0.02 -0.10 -0.04 1.49 1.38 2j6mA1 ILE 941 HG13 0.11 0.03 0.04 -0.04 1.21 1.35 2j6mA1 ILE 941 HG23 0.03 0.01 0.03 -0.04 0.93 0.96 2j6mA1 ILE 941 HD13 0.04 0.01 -0.02 -0.04 0.88 0.87 2j6mA1 ASP 942 H 0.07 0.09 -0.14 -0.55 8.40 7.87 2j6mA1 ASP 942 HA 0.00 0.09 0.30 -0.75 4.63 4.27 2j6mA1 ASP 942 HB2 0.20 -0.02 0.07 -0.04 2.71 2.92 2j6mA1 ASP 942 HB3 0.02 0.05 -0.02 -0.04 2.70 2.71 2j6mA1 VAL 943 H 0.06 0.12 -0.22 -0.55 8.24 7.65 2j6mA1 VAL 943 HA -0.14 0.07 0.40 -0.75 4.13 3.70 2j6mA1 VAL 943 HB 0.07 0.07 0.11 -0.04 2.12 2.33 2j6mA1 VAL 943 HG13 0.09 0.01 -0.12 -0.04 0.97 0.90 2j6mA1 VAL 943 HG23 0.04 0.01 0.06 -0.04 0.95 1.01 2j6mA1 TYR 944 H 0.15 0.56 -0.14 -0.55 8.29 8.31 2j6mA1 TYR 944 HA -0.03 0.04 0.36 -0.75 4.56 4.18 2j6mA1 TYR 944 HB2 0.03 0.07 0.04 -0.04 3.06 3.15 2j6mA1 TYR 944 HB3 0.01 0.04 0.05 -0.04 2.98 3.03 2j6mA1 TYR 944 HD2 0.09 -0.01 -0.04 -0.04 7.15 7.15 2j6mA1 TYR 944 HE2 0.25 0.10 -0.19 -0.04 6.85 6.96 2j6mA1 MET 945 H -0.01 0.54 -0.46 -0.55 8.47 7.98 2j6mA1 MET 945 HA -0.22 -0.01 0.37 -0.75 4.52 3.91 2j6mA1 MET 945 HB2 -0.03 0.12 0.10 -0.04 2.15 2.29 2j6mA1 MET 945 HB3 -0.09 0.23 0.14 -0.04 2.03 2.27 2j6mA1 MET 945 HG2 -0.06 -0.04 -0.04 -0.04 2.63 2.44 2j6mA1 MET 945 HG3 -0.11 -0.03 -0.09 -0.04 2.56 2.28 2j6mA1 MET 945 HE3 -0.00 -0.01 -0.05 -0.04 2.10 2.00 2j6mA1 ILE 946 H -0.17 0.42 -0.29 -0.55 8.25 7.66 2j6mA1 ILE 946 HA -0.20 0.04 0.49 -0.75 4.18 3.75 2j6mA1 ILE 946 HB -0.21 0.14 0.10 -0.04 1.89 1.88 2j6mA1 ILE 946 HG12 -0.22 -0.06 -0.03 -0.04 1.49 1.15 2j6mA1 ILE 946 HG13 -0.22 0.33 0.11 -0.04 1.21 1.39 2j6mA1 ILE 946 HG23 -0.12 -0.03 -0.05 -0.04 0.93 0.68 2j6mA1 ILE 946 HD13 -0.52 -0.03 -0.08 -0.04 0.88 0.20 2j6mA1 MET 947 H -0.30 0.36 -0.24 -0.55 8.47 7.74 2j6mA1 MET 947 HA -0.61 0.00 0.44 -0.75 4.52 3.59 2j6mA1 MET 947 HB2 -0.41 0.14 0.18 -0.04 2.15 2.02 2j6mA1 MET 947 HB3 -1.07 0.01 -0.05 -0.04 2.03 0.88 2j6mA1 MET 947 HG2 -0.06 0.09 0.01 -0.04 2.63 2.63 2j6mA1 MET 947 HG3 -0.09 -0.06 -0.03 -0.04 2.56 2.33 2j6mA1 MET 947 HE3 0.50 0.02 -0.04 -0.04 2.10 2.53 2j6mA1 VAL 948 H -0.70 0.56 -0.11 -0.55 8.24 7.45 2j6mA1 VAL 948 HA -0.43 0.05 0.30 -0.75 4.13 3.30 2j6mA1 VAL 948 HB -0.39 0.07 0.10 -0.04 2.12 1.86 2j6mA1 VAL 948 HG13 -0.11 -0.01 -0.18 -0.04 0.97 0.62 2j6mA1 VAL 948 HG23 -0.57 0.02 -0.02 -0.04 0.95 0.33 2j6mA1 LYS 949 H -0.37 0.36 -0.46 -0.55 8.42 7.39 2j6mA1 LYS 949 HA -0.17 0.02 0.33 -0.75 4.32 3.75 2j6mA1 LYS 949 HB2 -0.21 0.14 0.11 -0.04 1.87 1.87 2j6mA1 LYS 949 HB3 -0.14 -0.03 0.03 -0.04 1.79 1.61 2j6mA1 LYS 949 HG2 -0.13 -0.07 0.00 -0.04 1.46 1.23 2j6mA1 LYS 949 HG3 -0.18 0.42 0.13 -0.04 1.46 1.79 2j6mA1 LYS 949 HD2 -0.13 -0.04 0.00 -0.04 1.69 1.48 2j6mA1 LYS 949 HD3 -0.10 -0.01 -0.01 -0.04 1.68 1.52 2j6mA1 LYS 949 HE2 -0.09 -0.04 -0.04 -0.04 2.99 2.78 2j6mA1 LYS 949 HE3 -0.12 0.07 -0.14 -0.04 2.99 2.75 2j6mA1 CYS 950 H -0.54 0.42 -0.29 -0.55 8.50 7.55 2j6mA1 CYS 950 HA -0.15 -0.02 0.45 -0.75 4.58 4.10 2j6mA1 CYS 950 HB2 -0.75 0.14 0.07 -0.04 2.97 2.39 2j6mA1 CYS 950 HB3 -0.08 -0.06 -0.12 -0.04 2.97 2.67 2j6mA1 TRP 951 H -0.39 0.38 -0.91 -0.55 7.97 6.50 2j6mA1 TRP 951 HA -1.49 0.14 1.00 -0.75 4.62 3.52 2j6mA1 TRP 951 HB2 -0.54 0.12 0.09 -0.04 3.23 2.86 2j6mA1 TRP 951 HB3 -1.16 -0.07 0.15 -0.04 3.23 2.10 2j6mA1 TRP 951 HD1 -1.80 0.12 -0.30 -0.04 7.22 5.20 2j6mA1 TRP 951 HE1 -0.29 -0.03 -0.12 -0.04 10.20 9.72 2j6mA1 TRP 951 HE3 -0.30 0.01 -0.06 -0.04 7.59 7.20 2j6mA1 TRP 951 HZ2 -0.10 0.05 -0.44 -0.04 7.44 6.91 2j6mA1 TRP 951 HZ3 -0.09 0.16 -0.11 -0.04 7.13 7.04 2j6mA1 TRP 951 HH2 -0.04 0.02 -0.10 -0.04 7.19 7.03 2j6mA1 MET 952 H -0.05 0.28 -0.23 -0.55 8.47 7.94 2j6mA1 MET 952 HA 0.04 0.16 0.78 -0.75 4.52 4.75 2j6mA1 MET 952 HB2 -0.01 0.13 0.01 -0.04 2.15 2.24 2j6mA1 MET 952 HB3 0.03 -0.14 -0.08 -0.04 2.03 1.80 2j6mA1 MET 952 HG2 -0.00 -0.05 0.01 -0.04 2.63 2.55 2j6mA1 MET 952 HG3 -0.05 0.14 -0.13 -0.04 2.56 2.48 2j6mA1 MET 952 HE3 -0.01 -0.03 -0.02 -0.04 2.10 2.01 2j6mA1 ILE 953 H 0.10 0.16 0.11 -0.55 8.25 8.07 2j6mA1 ILE 953 HA 0.20 0.05 0.33 -0.75 4.18 4.01 2j6mA1 ILE 953 HB 0.06 -0.08 0.17 -0.04 1.89 2.00 2j6mA1 ILE 953 HG12 0.11 0.06 0.11 -0.04 1.49 1.73 2j6mA1 ILE 953 HG13 0.06 0.04 0.07 -0.04 1.21 1.33 2j6mA1 ILE 953 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 2j6mA1 ILE 953 HD13 0.10 0.02 0.02 -0.04 0.88 0.98 2j6mA1 ASP 954 H 0.05 0.11 -0.06 -0.55 8.40 7.94 2j6mA1 ASP 954 HA 0.03 0.02 0.42 -0.75 4.63 4.35 2j6mA1 ASP 954 HB2 0.02 0.05 0.11 -0.04 2.71 2.86 2j6mA1 ASP 954 HB3 0.02 0.02 0.14 -0.04 2.70 2.84 2j6mA1 ALA 955 H 0.05 0.16 0.31 -0.55 8.40 8.36 2j6mA1 ALA 955 HA 0.11 0.22 0.32 -0.75 4.34 4.24 2j6mA1 ALA 955 HB3 0.06 -0.02 0.08 -0.04 1.41 1.48 2j6mA1 ASP 956 H 0.03 0.04 -0.44 -0.55 8.40 7.47 2j6mA1 ASP 956 HA 0.02 0.15 0.68 -0.75 4.63 4.73 2j6mA1 ASP 956 HB2 0.01 -0.01 -0.02 -0.04 2.71 2.64 2j6mA1 ASP 956 HB3 0.01 0.04 0.10 -0.04 2.70 2.82 2j6mA1 SER 957 H 0.02 0.54 -0.22 -0.55 8.46 8.25 2j6mA1 SER 957 HA -0.01 0.10 0.69 -0.75 4.49 4.52 2j6mA1 SER 957 HB2 0.01 0.18 0.06 -0.04 3.95 4.16 2j6mA1 SER 957 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 2j6mA1 ARG 958 H 0.01 0.05 -0.27 -0.55 8.46 7.70 2j6mA1 ARG 958 HA -0.06 0.23 0.37 -0.75 4.34 4.12 2j6mA1 ARG 958 HB2 0.00 -0.01 0.05 -0.04 1.90 1.90 2j6mA1 ARG 958 HB3 -0.05 -0.02 0.09 -0.04 1.80 1.78 2j6mA1 ARG 958 HG2 -0.01 0.02 0.06 -0.04 1.67 1.70 2j6mA1 ARG 958 HG3 0.03 -0.09 0.00 -0.04 1.67 1.57 2j6mA1 ARG 958 HD2 0.12 -0.02 0.13 -0.04 3.22 3.41 2j6mA1 ARG 958 HD3 0.19 0.01 0.12 -0.04 3.22 3.50 2j6mA1 PRO 959 HA -0.07 0.08 0.52 -0.51 4.44 4.46 2j6mA1 PRO 959 HB2 -0.11 -0.03 -0.07 -0.04 2.28 2.03 2j6mA1 PRO 959 HB3 -0.08 -0.04 0.03 -0.04 2.02 1.89 2j6mA1 PRO 959 HG2 -0.11 0.07 0.01 -0.04 2.03 1.96 2j6mA1 PRO 959 HG3 -0.10 0.08 -0.01 -0.04 2.03 1.96 2j6mA1 PRO 959 HD2 -0.12 0.05 0.02 -0.04 3.68 3.59 2j6mA1 PRO 959 HD3 -0.12 0.21 -0.11 -0.04 3.65 3.59 2j6mA1 LYS 960 H -0.07 0.10 0.18 -0.55 8.42 8.08 2j6mA1 LYS 960 HA -0.15 0.18 0.58 -0.75 4.32 4.18 2j6mA1 LYS 960 HB2 -0.03 -0.13 0.12 -0.04 1.87 1.79 2j6mA1 LYS 960 HB3 -0.01 -0.02 0.13 -0.04 1.79 1.85 2j6mA1 LYS 960 HG2 -0.03 0.08 0.08 -0.04 1.46 1.55 2j6mA1 LYS 960 HG3 -0.01 0.03 0.05 -0.04 1.46 1.49 2j6mA1 LYS 960 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 2j6mA1 LYS 960 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 2j6mA1 LYS 960 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 2j6mA1 LYS 960 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.93 2j6mA1 PHE 961 H -0.09 0.22 0.14 -0.55 8.34 8.06 2j6mA1 PHE 961 HA -0.17 0.10 0.36 -0.75 4.62 4.16 2j6mA1 PHE 961 HB2 -0.06 -0.02 0.08 -0.04 3.15 3.10 2j6mA1 PHE 961 HB3 -0.09 0.23 0.10 -0.04 3.06 3.26 2j6mA1 PHE 961 HD2 -0.23 -0.00 0.01 -0.04 7.28 7.01 2j6mA1 PHE 961 HE2 -0.05 0.03 -0.02 -0.04 7.38 7.29 2j6mA1 PHE 961 HZ 0.11 -0.05 -0.32 -0.04 7.32 7.02 2j6mA1 ARG 962 H 0.05 0.04 -0.40 -0.55 8.46 7.60 2j6mA1 ARG 962 HA 0.05 0.17 0.53 -0.75 4.34 4.34 2j6mA1 ARG 962 HB2 0.02 0.05 0.05 -0.04 1.90 1.98 2j6mA1 ARG 962 HB3 0.03 0.06 0.06 -0.04 1.80 1.91 2j6mA1 ARG 962 HG2 0.01 0.08 0.02 -0.04 1.67 1.74 2j6mA1 ARG 962 HG3 0.02 -0.18 0.02 -0.04 1.67 1.48 2j6mA1 ARG 962 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.19 2j6mA1 ARG 962 HD3 -0.00 -0.02 -0.20 -0.04 3.22 2.96 2j6mA1 GLU 963 H -0.01 0.35 -0.20 -0.55 8.60 8.19 2j6mA1 GLU 963 HA -0.01 0.13 0.62 -0.75 4.29 4.27 2j6mA1 GLU 963 HB2 -0.04 0.07 0.14 -0.04 2.09 2.21 2j6mA1 GLU 963 HB3 -0.04 0.04 0.06 -0.04 1.99 2.01 2j6mA1 GLU 963 HG2 -0.02 0.06 -0.01 -0.04 2.34 2.33 2j6mA1 GLU 963 HG3 -0.02 -0.12 0.07 -0.04 2.34 2.22 2j6mA1 LEU 964 H -0.02 0.47 -0.07 -0.55 8.37 8.20 2j6mA1 LEU 964 HA 0.08 0.04 0.33 -0.75 4.35 4.04 2j6mA1 LEU 964 HB2 -0.03 0.06 0.06 -0.04 1.64 1.69 2j6mA1 LEU 964 HB3 0.16 0.03 -0.03 -0.04 1.64 1.76 2j6mA1 LEU 964 HG -0.09 -0.00 -0.15 -0.04 1.64 1.36 2j6mA1 LEU 964 HD13 -0.39 -0.00 -0.13 -0.04 0.93 0.37 2j6mA1 LEU 964 HD23 0.13 0.01 -0.04 -0.04 0.89 0.95 2j6mA1 ILE 965 H 0.06 0.27 -0.49 -0.55 8.25 7.54 2j6mA1 ILE 965 HA 0.10 0.08 0.39 -0.75 4.18 4.00 2j6mA1 ILE 965 HB 0.04 0.06 0.08 -0.04 1.89 2.02 2j6mA1 ILE 965 HG12 0.02 -0.04 -0.17 -0.04 1.49 1.26 2j6mA1 ILE 965 HG13 0.05 0.48 0.09 -0.04 1.21 1.78 2j6mA1 ILE 965 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.76 2j6mA1 ILE 965 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.75 2j6mA1 ILE 966 H 0.03 0.32 -0.18 -0.55 8.25 7.86 2j6mA1 ILE 966 HA 0.01 0.02 0.35 -0.75 4.18 3.81 2j6mA1 ILE 966 HB -0.01 0.10 0.23 -0.04 1.89 2.17 2j6mA1 ILE 966 HG12 0.00 -0.04 0.07 -0.04 1.49 1.48 2j6mA1 ILE 966 HG13 0.01 0.19 0.19 -0.04 1.21 1.56 2j6mA1 ILE 966 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.73 2j6mA1 ILE 966 HD13 -0.00 -0.03 0.03 -0.04 0.88 0.84 2j6mA1 GLU 967 H -0.02 0.72 -0.08 -0.55 8.60 8.67 2j6mA1 GLU 967 HA -0.12 -0.00 0.39 -0.75 4.29 3.81 2j6mA1 GLU 967 HB2 -0.13 0.06 0.07 -0.04 2.09 2.05 2j6mA1 GLU 967 HB3 -0.29 -0.03 -0.05 -0.04 1.99 1.58 2j6mA1 GLU 967 HG2 -0.08 0.08 -0.01 -0.04 2.34 2.30 2j6mA1 GLU 967 HG3 -0.14 -0.00 -0.03 -0.04 2.34 2.13 2j6mA1 PHE 968 H 0.14 0.59 -0.22 -0.55 8.34 8.29 2j6mA1 PHE 968 HA -0.09 -0.02 0.45 -0.75 4.62 4.20 2j6mA1 PHE 968 HB2 0.01 0.24 0.11 -0.04 3.15 3.47 2j6mA1 PHE 968 HB3 -0.00 0.00 -0.06 -0.04 3.06 2.95 2j6mA1 PHE 968 HD2 0.02 0.14 0.03 -0.04 7.28 7.43 2j6mA1 PHE 968 HE2 0.09 -0.02 -0.06 -0.04 7.38 7.35 2j6mA1 PHE 968 HZ -0.01 0.01 -0.07 -0.04 7.32 7.21 2j6mA1 SER 969 H 0.07 0.54 -0.25 -0.55 8.46 8.27 2j6mA1 SER 969 HA 0.04 0.02 0.38 -0.75 4.49 4.17 2j6mA1 SER 969 HB2 0.01 0.16 0.18 -0.04 3.95 4.26 2j6mA1 SER 969 HB3 0.01 -0.06 -0.05 -0.04 3.93 3.79 2j6mA1 LYS 970 H -0.04 0.51 -0.10 -0.55 8.42 8.24 2j6mA1 LYS 970 HA -0.01 0.01 0.35 -0.75 4.32 3.92 2j6mA1 LYS 970 HB2 -0.13 0.17 0.17 -0.04 1.87 2.05 2j6mA1 LYS 970 HB3 -0.07 -0.05 -0.03 -0.04 1.79 1.61 2j6mA1 LYS 970 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 2j6mA1 LYS 970 HG3 -0.04 0.12 0.05 -0.04 1.46 1.55 2j6mA1 LYS 970 HD2 -0.08 0.01 0.00 -0.04 1.69 1.59 2j6mA1 LYS 970 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.56 2j6mA1 LYS 970 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2j6mA1 LYS 970 HE3 -0.03 0.02 -0.08 -0.04 2.99 2.85 2j6mA1 MET 971 H -0.21 0.45 -0.20 -0.55 8.47 7.95 2j6mA1 MET 971 HA -0.31 -0.01 0.27 -0.75 4.52 3.72 2j6mA1 MET 971 HB2 -0.24 0.12 0.08 -0.04 2.15 2.07 2j6mA1 MET 971 HB3 -0.40 -0.08 -0.03 -0.04 2.03 1.47 2j6mA1 MET 971 HG2 -1.62 -0.06 -0.03 -0.04 2.63 0.88 2j6mA1 MET 971 HG3 -0.57 0.30 0.07 -0.04 2.56 2.31 2j6mA1 MET 971 HE3 -0.75 0.01 -0.13 -0.04 2.10 1.19 2j6mA1 ALA 972 H 0.01 0.63 -0.30 -0.55 8.40 8.19 2j6mA1 ALA 972 HA 0.05 -0.07 0.36 -0.75 4.34 3.92 2j6mA1 ALA 972 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 2j6mA1 ARG 973 H 0.03 0.51 -0.55 -0.55 8.46 7.90 2j6mA1 ARG 973 HA 0.02 0.02 0.52 -0.75 4.34 4.15 2j6mA1 ARG 973 HB2 0.04 0.14 0.11 -0.04 1.90 2.15 2j6mA1 ARG 973 HB3 0.03 -0.11 0.09 -0.04 1.80 1.77 2j6mA1 ARG 973 HG2 0.02 0.04 0.01 -0.04 1.67 1.69 2j6mA1 ARG 973 HG3 0.01 -0.03 0.08 -0.04 1.67 1.69 2j6mA1 ARG 973 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.12 2j6mA1 ARG 973 HD3 0.01 -0.04 0.03 -0.04 3.22 3.19 2j6mA1 ASP 974 H 0.12 0.45 -0.34 -0.55 8.40 8.08 2j6mA1 ASP 974 HA 0.04 0.12 0.70 -0.75 4.63 4.74 2j6mA1 ASP 974 HB2 0.07 0.06 -0.13 -0.04 2.71 2.66 2j6mA1 ASP 974 HB3 0.14 -0.01 0.17 -0.04 2.70 2.95 2j6mA1 PRO 975 HA 0.14 0.11 0.34 -0.51 4.44 4.52 2j6mA1 PRO 975 HB2 0.02 -0.17 -0.16 -0.04 2.28 1.93 2j6mA1 PRO 975 HB3 0.04 0.12 -0.02 -0.04 2.02 2.11 2j6mA1 PRO 975 HG2 0.01 -0.05 0.01 -0.04 2.03 1.96 2j6mA1 PRO 975 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 2j6mA1 PRO 975 HD2 0.03 0.14 -0.12 -0.04 3.68 3.70 2j6mA1 PRO 975 HD3 0.04 0.56 -0.23 -0.04 3.65 3.99 2j6mA1 GLN 976 H 0.01 0.14 -0.37 -0.55 8.47 7.70 2j6mA1 GLN 976 HA -0.01 0.24 0.73 -0.75 4.36 4.56 2j6mA1 GLN 976 HB2 -0.03 0.03 0.03 -0.04 2.15 2.15 2j6mA1 GLN 976 HB3 -0.03 0.02 0.15 -0.04 2.02 2.12 2j6mA1 GLN 976 HG2 -0.01 -0.10 -0.05 -0.04 2.40 2.20 2j6mA1 GLN 976 HG3 -0.01 0.05 0.03 -0.04 2.39 2.42 2j6mA1 GLN 976 HE21 -0.02 -0.03 0.03 -0.04 6.97 6.92 2j6mA1 GLN 976 HE22 -0.02 0.04 0.03 -0.04 7.69 7.70 2j6mA1 ARG 977 H -0.08 0.56 -0.02 -0.55 8.46 8.37 2j6mA1 ARG 977 HA -0.19 0.11 0.63 -0.75 4.34 4.14 2j6mA1 ARG 977 HB2 -0.20 -0.05 0.09 -0.04 1.90 1.70 2j6mA1 ARG 977 HB3 -0.42 0.19 0.16 -0.04 1.80 1.69 2j6mA1 ARG 977 HG2 -0.94 -0.02 -0.09 -0.04 1.67 0.58 2j6mA1 ARG 977 HG3 -0.31 -0.02 0.10 -0.04 1.67 1.39 2j6mA1 ARG 977 HD2 -0.18 -0.01 0.02 -0.04 3.22 3.01 2j6mA1 ARG 977 HD3 -0.34 0.04 -0.01 -0.04 3.22 2.88 2j6mA1 TYR 978 H -0.01 0.15 -0.25 -0.55 8.29 7.63 2j6mA1 TYR 978 HA -0.01 0.14 1.01 -0.75 4.56 4.94 2j6mA1 TYR 978 HB2 -0.01 0.10 0.00 -0.04 3.06 3.12 2j6mA1 TYR 978 HB3 -0.02 -0.10 0.07 -0.04 2.98 2.89 2j6mA1 TYR 978 HD2 -0.03 0.05 -0.03 -0.04 7.15 7.10 2j6mA1 TYR 978 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.73 2j6mA1 LEU 979 H 0.04 0.32 0.02 -0.55 8.37 8.21 2j6mA1 LEU 979 HA 0.04 0.28 0.98 -0.75 4.35 4.90 2j6mA1 LEU 979 HB2 0.04 0.01 0.16 -0.04 1.64 1.81 2j6mA1 LEU 979 HB3 0.03 0.00 -0.01 -0.04 1.64 1.63 2j6mA1 LEU 979 HG 0.10 -0.09 -0.37 -0.04 1.64 1.24 2j6mA1 LEU 979 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.90 2j6mA1 LEU 979 HD23 0.04 0.03 0.01 -0.04 0.89 0.93 2j6mA1 VAL 980 H 0.02 0.68 0.21 -0.55 8.24 8.59 2j6mA1 VAL 980 HA 0.00 0.15 1.02 -0.75 4.13 4.54 2j6mA1 VAL 980 HB 0.00 0.04 0.14 -0.04 2.12 2.26 2j6mA1 VAL 980 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.84 2j6mA1 VAL 980 HG23 -0.01 0.03 -0.17 -0.04 0.95 0.76 2j6mA1 ILE 981 H 0.01 0.19 0.11 -0.55 8.25 8.00 2j6mA1 ILE 981 HA 0.04 0.22 1.00 -0.75 4.18 4.69 2j6mA1 ILE 981 HB 0.03 -0.15 0.03 -0.04 1.89 1.77 2j6mA1 ILE 981 HG12 0.16 0.11 -0.15 -0.04 1.49 1.57 2j6mA1 ILE 981 HG13 0.06 -0.12 -0.46 -0.04 1.21 0.65 2j6mA1 ILE 981 HG23 0.08 0.08 -0.15 -0.04 0.93 0.89 2j6mA1 ILE 981 HD13 0.14 0.00 -0.11 -0.04 0.88 0.87 2j6mA1 GLN 982 H -0.01 0.20 0.08 -0.55 8.47 8.19 2j6mA1 GLN 982 HA -0.02 -0.02 0.38 -0.75 4.36 3.95 2j6mA1 GLN 982 HB2 -0.03 0.01 0.12 -0.04 2.15 2.21 2j6mA1 GLN 982 HB3 -0.05 0.03 0.19 -0.04 2.02 2.15 2j6mA1 GLN 982 HG2 -0.04 0.01 0.02 -0.04 2.40 2.34 2j6mA1 GLN 982 HG3 -0.03 0.05 -0.16 -0.04 2.39 2.20 2j6mA1 GLN 982 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 2j6mA1 GLN 982 HE22 -0.03 0.01 0.00 -0.04 7.69 7.63 2j6mA1 GLY 983 H -0.02 0.08 0.33 -0.55 8.43 8.27 2j6mA1 GLY 983 HA2 -0.02 -0.03 0.33 -0.51 4.01 3.77 2j6mA1 GLY 983 HA3 -0.03 0.26 0.88 -0.51 4.01 4.62 2j6mA1 ASP 984 H -0.02 0.46 0.09 -0.55 8.40 8.39 2j6mA1 ASP 984 HA -0.04 0.11 0.21 -0.75 4.63 4.15 2j6mA1 ASP 984 HB2 -0.01 0.10 0.17 -0.04 2.71 2.92 2j6mA1 ASP 984 HB3 -0.02 0.03 0.16 -0.04 2.70 2.83 2j6mA1 ASP 1003 HA -0.00 -0.13 0.20 -0.75 4.63 3.95 2j6mA1 ASP 1003 HB2 -0.00 0.01 0.15 -0.04 2.71 2.82 2j6mA1 ASP 1003 HB3 -0.00 -0.01 0.05 -0.04 2.70 2.69 2j6mA1 GLU 1004 H 0.00 0.02 0.04 -0.55 8.60 8.11 2j6mA1 GLU 1004 HA 0.00 0.08 0.45 -0.75 4.29 4.06 2j6mA1 GLU 1004 HB2 0.01 -0.04 0.18 -0.04 2.09 2.19 2j6mA1 GLU 1004 HB3 0.01 0.20 -0.12 -0.04 1.99 2.03 2j6mA1 GLU 1004 HG2 0.01 -0.04 -0.14 -0.04 2.34 2.12 2j6mA1 GLU 1004 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 2j6mA1 GLU 1005 H 0.00 0.18 0.17 -0.55 8.60 8.41 2j6mA1 GLU 1005 HA 0.00 0.25 0.78 -0.75 4.29 4.57 2j6mA1 ASP 1006 H -0.00 0.22 0.06 -0.55 8.40 8.13 2j6mA1 ASP 1006 HA -0.00 0.15 0.48 -0.75 4.63 4.51 2j6mA1 ASP 1006 HB2 -0.01 -0.01 0.27 -0.04 2.71 2.92 2j6mA1 ASP 1006 HB3 -0.01 0.06 0.17 -0.04 2.70 2.87 2j6mA1 MET 1007 H 0.00 0.94 0.12 -0.55 8.47 8.99 2j6mA1 MET 1007 HA -0.00 -0.00 0.25 -0.75 4.52 4.01 2j6mA1 MET 1007 HB2 0.00 0.04 0.06 -0.04 2.15 2.22 2j6mA1 MET 1007 HB3 0.00 0.04 0.16 -0.04 2.03 2.19 2j6mA1 MET 1007 HG2 0.00 0.10 0.09 -0.04 2.63 2.78 2j6mA1 MET 1007 HG3 0.00 0.05 0.08 -0.04 2.56 2.66 2j6mA1 MET 1007 HE3 0.00 0.03 0.02 -0.04 2.10 2.12 2j6mA1 ASP 1008 H -0.00 0.23 -1.60 -0.55 8.40 6.48 2j6mA1 ASP 1008 HA -0.00 0.09 0.42 -0.75 4.63 4.39 2j6mA1 ASP 1008 HB2 -0.00 -0.08 0.03 -0.04 2.71 2.61 2j6mA1 ASP 1008 HB3 -0.01 0.04 -0.05 -0.04 2.70 2.64 2j6mA1 ASP 1009 H -0.01 0.23 -0.02 -0.55 8.40 8.04 2j6mA1 ASP 1009 HA -0.02 0.29 0.88 -0.75 4.63 5.04 2j6mA1 ASP 1009 HB2 -0.03 -0.07 -0.00 -0.04 2.71 2.58 2j6mA1 ASP 1009 HB3 -0.04 -0.08 -0.02 -0.04 2.70 2.51 2j6mA1 VAL 1010 H -0.01 0.16 -0.44 -0.55 8.24 7.40 2j6mA1 VAL 1010 HA -0.03 0.03 0.61 -0.75 4.13 4.00 2j6mA1 VAL 1010 HB -0.01 -0.18 0.06 -0.04 2.12 1.95 2j6mA1 VAL 1010 HG13 0.00 0.07 -0.01 -0.04 0.97 0.99 2j6mA1 VAL 1010 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.88 2j6mA1 VAL 1011 H -0.02 0.69 0.48 -0.55 8.24 8.83 2j6mA1 VAL 1011 HA 0.01 0.16 0.84 -0.75 4.13 4.39 2j6mA1 VAL 1011 HB 0.01 -0.03 -0.11 -0.04 2.12 1.95 2j6mA1 VAL 1011 HG13 0.04 -0.03 0.01 -0.04 0.97 0.95 2j6mA1 VAL 1011 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.78 2j6mA1 ASP 1012 H 0.03 0.21 0.13 -0.55 8.40 8.22 2j6mA1 ASP 1012 HA 0.03 0.21 1.09 -0.75 4.63 5.20 2j6mA1 ASP 1012 HB2 0.02 0.09 0.00 -0.04 2.71 2.78 2j6mA1 ASP 1012 HB3 0.02 0.02 0.10 -0.04 2.70 2.79 2j6mA1 ALA 1013 H 0.06 0.24 0.18 -0.55 8.40 8.34 2j6mA1 ALA 1013 HA 0.17 0.11 0.40 -0.75 4.34 4.27 2j6mA1 ALA 1013 HB3 0.07 0.02 0.15 -0.04 1.41 1.61 2j6mA1 ASP 1014 H 0.01 0.06 -0.15 -0.55 8.40 7.78 2j6mA1 ASP 1014 HA 0.00 0.06 0.29 -0.75 4.63 4.23 2j6mA1 ASP 1014 HB2 -0.00 -0.01 -0.06 -0.04 2.71 2.60 2j6mA1 ASP 1014 HB3 -0.01 0.02 0.10 -0.04 2.70 2.76 2j6mA1 GLU 1015 H 0.06 0.89 -0.78 -0.55 8.60 8.23 2j6mA1 GLU 1015 HA 0.02 0.11 0.91 -0.75 4.29 4.58 2j6mA1 GLU 1015 HB2 0.04 0.01 0.15 -0.04 2.09 2.25 2j6mA1 GLU 1015 HB3 0.04 -0.05 0.04 -0.04 1.99 1.99 2j6mA1 GLU 1015 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 2j6mA1 GLU 1015 HG3 0.02 0.03 0.06 -0.04 2.34 2.40 2j6mA1 TYR 1016 H 0.15 0.72 0.25 -0.55 8.29 8.87 2j6mA1 TYR 1016 HA -0.01 0.09 0.84 -0.75 4.56 4.73 2j6mA1 TYR 1016 HB2 -0.01 -0.08 -0.09 -0.04 3.06 2.84 2j6mA1 TYR 1016 HB3 0.05 -0.05 0.13 -0.04 2.98 3.08 2j6mA1 TYR 1016 HD2 0.04 -0.00 -0.09 -0.04 7.15 7.06 2j6mA1 TYR 1016 HE2 0.02 -0.02 -0.10 -0.04 6.85 6.71 2j6mA1 LEU 1017 H -0.32 0.22 0.17 -0.55 8.37 7.89 2j6mA1 LEU 1017 HA -0.18 0.20 0.88 -0.75 4.35 4.50 2j6mA1 LEU 1017 HB2 -0.13 -0.05 -0.09 -0.04 1.64 1.34 2j6mA1 LEU 1017 HB3 -0.10 0.02 -0.00 -0.04 1.64 1.51 2j6mA1 LEU 1017 HG -0.06 0.06 -0.41 -0.04 1.64 1.19 2j6mA1 LEU 1017 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 2j6mA1 LEU 1017 HD23 -0.03 0.09 -0.32 -0.04 0.89 0.59 2j6mA1 ILE 1018 H -0.13 0.31 0.18 -0.55 8.25 8.06 2j6mA1 ILE 1018 HA -0.17 0.13 0.84 -0.75 4.18 4.23 2j6mA1 ILE 1018 HB -0.04 -0.02 0.08 -0.04 1.89 1.88 2j6mA1 ILE 1018 HG12 -0.04 -0.06 0.06 -0.04 1.49 1.41 2j6mA1 ILE 1018 HG13 -0.03 0.31 -0.11 -0.04 1.21 1.34 2j6mA1 ILE 1018 HG23 -0.15 -0.02 -0.21 -0.04 0.93 0.51 2j6mA1 ILE 1018 HD13 0.05 -0.02 -0.02 -0.04 0.88 0.86 2j6mA1 PRO 1019 HA -0.04 -0.00 0.34 -0.51 4.44 4.23 2j6mA1 PRO 1019 HB2 -0.02 0.03 -0.04 -0.04 2.28 2.21 2j6mA1 PRO 1019 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 2j6mA1 PRO 1019 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 2j6mA1 PRO 1019 HG3 -0.03 0.03 0.10 -0.04 2.03 2.09 2j6mA1 PRO 1019 HD2 -0.03 0.10 0.17 -0.04 3.68 3.87 2j6mA1 PRO 1019 HD3 -0.06 0.15 0.21 -0.04 3.65 3.91 2j6mA1 GLN 1020 H -0.02 0.21 0.08 -0.55 8.47 8.19 2j6mA1 GLN 1020 HA -0.02 0.13 0.27 -0.75 4.36 3.99