============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 4 0.840 37.806 45.788 21.230 -99.200 -91.000 TYR 11 0.840 41.838 58.256 23.392 -99.200 -91.000 PHE 25 1.000 26.038 67.740 30.760 -99.200 -91.000 TRP 40 1.040 19.156 54.267 17.783 -99.200 -91.000 TRP6 40 1.020 19.471 52.667 16.075 -99.200 -91.000 HIS 41 0.900 18.771 58.292 15.491 -99.200 -91.000 PHE 46 1.000 29.804 49.081 9.557 -99.200 -91.000 PHE 56 1.000 33.789 54.369 12.766 -99.200 -91.000 HIS 61 0.900 31.102 65.853 10.247 -99.200 -91.000 HIS 67 0.900 21.673 62.590 7.390 -99.200 -91.000 PHE 87 1.000 37.191 64.860 30.087 -99.200 -91.000 TYR 92 0.840 34.012 66.548 18.926 -99.200 -91.000 PHE 95 1.000 32.603 63.623 25.650 -99.200 -91.000 TYR 96 0.840 29.208 63.234 19.992 -99.200 -91.000 PHE 114 1.000 34.267 53.663 25.347 -99.200 -91.000 HIS 115 0.900 36.798 46.710 24.575 -99.200 -91.000 HIS 139 0.900 12.833 49.787 7.512 -99.200 -91.000 PHE 144 1.000 18.203 47.659 14.491 -99.200 -91.000 HIS 162 0.900 12.280 52.815 21.052 -99.200 -91.000 HIS 168 0.900 10.626 64.482 22.992 -99.200 -91.000 PHE 174 1.000 5.322 57.750 15.252 -99.200 -91.000 TRP 178 1.040 8.364 53.443 23.166 -99.200 -91.000 TRP6 178 1.020 9.728 55.317 22.694 -99.200 -91.000 PHE 185 1.000 18.387 49.976 29.688 -99.200 -91.000 TYR 189 0.840 10.253 48.239 23.872 -99.200 -91.000 PHE 190 1.000 12.010 44.071 25.755 -99.200 -91.000 PHE 216 1.000 12.495 40.576 14.935 -99.200 -91.000 TYR 223 0.840 15.277 40.084 25.516 -99.200 -91.000 PHE 230 1.000 16.231 44.795 28.237 -99.200 -91.000 PHE 231 1.000 19.178 45.497 33.441 -99.200 -91.000 TYR 234 0.840 20.718 47.885 25.925 -99.200 -91.000 HIS 238 0.900 24.755 50.711 24.467 -99.200 -91.000 PHE 246 1.000 36.909 50.762 17.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2xj6A1 GLY 2 HA2 -0.08 -0.07 0.12 -0.51 4.01 3.47 2xj6A1 GLY 2 HA3 -0.07 -0.08 0.19 -0.51 4.01 3.54 2xj6A1 LYS 3 H -0.19 0.07 0.11 -0.55 8.42 7.85 2xj6A1 LYS 3 HA -0.37 0.44 0.91 -0.75 4.32 4.55 2xj6A1 LYS 3 HB2 -0.60 -0.12 0.08 -0.04 1.87 1.18 2xj6A1 LYS 3 HB3 -1.24 -0.02 -0.03 -0.04 1.79 0.45 2xj6A1 LYS 3 HG2 -0.19 -0.02 -0.11 -0.04 1.46 1.11 2xj6A1 LYS 3 HG3 -0.14 -0.08 -0.04 -0.04 1.46 1.16 2xj6A1 LYS 3 HD2 -0.40 -0.07 -0.05 -0.04 1.69 1.13 2xj6A1 LYS 3 HD3 -0.30 0.13 -0.26 -0.04 1.68 1.20 2xj6A1 LYS 3 HE2 -0.06 -0.13 -0.08 -0.04 2.99 2.67 2xj6A1 LYS 3 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.83 2xj6A1 SER 4 H -0.46 0.81 0.30 -0.55 8.46 8.56 2xj6A1 SER 4 HA -0.31 0.08 0.85 -0.75 4.49 4.35 2xj6A1 SER 4 HB2 -0.18 0.02 -0.10 -0.04 3.95 3.65 2xj6A1 SER 4 HB3 -0.19 -0.06 0.12 -0.04 3.93 3.75 2xj6A1 TYR 5 H -0.23 0.12 0.03 -0.55 8.29 7.66 2xj6A1 TYR 5 HA -0.36 0.10 0.42 -0.75 4.56 3.97 2xj6A1 TYR 5 HB2 -0.16 -0.06 0.04 -0.04 3.06 2.85 2xj6A1 TYR 5 HB3 -0.12 0.13 0.00 -0.04 2.98 2.95 2xj6A1 TYR 5 HD2 -0.45 0.01 -0.07 -0.04 7.15 6.59 2xj6A1 TYR 5 HE2 -0.35 0.03 -0.08 -0.04 6.85 6.40 2xj6A1 PRO 6 HA -0.01 0.01 0.34 -0.51 4.44 4.26 2xj6A1 PRO 6 HB2 0.03 0.08 0.03 -0.04 2.28 2.38 2xj6A1 PRO 6 HB3 0.04 -0.01 0.14 -0.04 2.02 2.14 2xj6A1 PRO 6 HG2 0.14 0.08 0.10 -0.04 2.03 2.31 2xj6A1 PRO 6 HG3 0.30 0.07 0.10 -0.04 2.03 2.46 2xj6A1 PRO 6 HD2 0.14 0.15 0.16 -0.04 3.68 4.09 2xj6A1 PRO 6 HD3 -0.13 0.09 0.22 -0.04 3.65 3.79 2xj6A1 THR 7 H -0.00 0.06 0.17 -0.55 8.28 7.96 2xj6A1 THR 7 HA 0.01 0.13 0.72 -0.75 4.39 4.49 2xj6A1 THR 7 HB -0.00 -0.04 0.15 -0.04 4.32 4.38 2xj6A1 THR 7 HG23 0.00 -0.03 -0.18 -0.04 1.22 0.98 2xj6A1 VAL 8 H -0.01 0.23 0.17 -0.55 8.24 8.08 2xj6A1 VAL 8 HA -0.09 0.22 0.84 -0.75 4.13 4.35 2xj6A1 VAL 8 HB -0.33 -0.11 0.07 -0.04 2.12 1.71 2xj6A1 VAL 8 HG13 -0.33 0.04 -0.28 -0.04 0.97 0.35 2xj6A1 VAL 8 HG23 0.01 0.02 -0.12 -0.04 0.95 0.82 2xj6A1 SER 9 H 0.02 0.15 0.11 -0.55 8.46 8.20 2xj6A1 SER 9 HA 0.04 0.14 0.45 -0.75 4.49 4.36 2xj6A1 SER 9 HB2 0.06 0.03 0.16 -0.04 3.95 4.15 2xj6A1 SER 9 HB3 0.06 0.14 0.16 -0.04 3.93 4.24 2xj6A1 ALA 10 H 0.05 0.20 0.20 -0.55 8.40 8.30 2xj6A1 ALA 10 HA 0.06 0.13 0.54 -0.75 4.34 4.31 2xj6A1 ALA 10 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 2xj6A1 ASP 11 H 0.06 0.09 -0.16 -0.55 8.40 7.85 2xj6A1 ASP 11 HA 0.05 0.11 0.40 -0.75 4.63 4.44 2xj6A1 ASP 11 HB2 0.06 -0.03 0.04 -0.04 2.71 2.74 2xj6A1 ASP 11 HB3 0.04 0.06 -0.02 -0.04 2.70 2.74 2xj6A1 TYR 12 H 0.18 0.02 -0.39 -0.55 8.29 7.55 2xj6A1 TYR 12 HA 0.04 0.07 0.37 -0.75 4.56 4.28 2xj6A1 TYR 12 HB2 0.03 -0.09 0.09 -0.04 3.06 3.04 2xj6A1 TYR 12 HB3 0.04 0.13 -0.01 -0.04 2.98 3.10 2xj6A1 TYR 12 HD2 0.04 0.02 -0.15 -0.04 7.15 7.02 2xj6A1 TYR 12 HE2 0.05 0.07 0.05 -0.04 6.85 6.98 2xj6A1 GLN 13 H 0.16 0.50 -0.12 -0.55 8.47 8.47 2xj6A1 GLN 13 HA 0.15 0.02 0.40 -0.75 4.36 4.19 2xj6A1 GLN 13 HB2 0.07 0.05 0.11 -0.04 2.15 2.34 2xj6A1 GLN 13 HB3 0.06 -0.00 0.05 -0.04 2.02 2.09 2xj6A1 GLN 13 HG2 0.12 -0.04 -0.03 -0.04 2.40 2.41 2xj6A1 GLN 13 HG3 0.11 0.23 -0.05 -0.04 2.39 2.64 2xj6A1 GLN 13 HE21 0.03 0.01 0.01 -0.04 6.97 6.97 2xj6A1 GLN 13 HE22 0.04 -0.01 0.01 -0.04 7.69 7.69 2xj6A1 LYS 14 H 0.06 0.59 -0.14 -0.55 8.42 8.37 2xj6A1 LYS 14 HA 0.02 0.02 0.52 -0.75 4.32 4.12 2xj6A1 LYS 14 HB2 0.03 0.01 0.12 -0.04 1.87 1.99 2xj6A1 LYS 14 HB3 0.04 0.12 0.16 -0.04 1.79 2.06 2xj6A1 LYS 14 HG2 0.04 -0.02 -0.10 -0.04 1.46 1.33 2xj6A1 LYS 14 HG3 0.02 -0.02 0.03 -0.04 1.46 1.46 2xj6A1 LYS 14 HD2 0.03 -0.04 0.00 -0.04 1.69 1.64 2xj6A1 LYS 14 HD3 0.03 0.03 -0.03 -0.04 1.68 1.67 2xj6A1 LYS 14 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2xj6A1 LYS 14 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 2xj6A1 ALA 15 H 0.00 0.49 -0.20 -0.55 8.40 8.15 2xj6A1 ALA 15 HA 0.09 0.03 0.44 -0.75 4.34 4.14 2xj6A1 ALA 15 HB3 -0.04 0.03 0.09 -0.04 1.41 1.46 2xj6A1 VAL 16 H -0.05 0.46 -0.17 -0.55 8.24 7.93 2xj6A1 VAL 16 HA -0.18 0.01 0.40 -0.75 4.13 3.61 2xj6A1 VAL 16 HB 0.05 0.16 0.17 -0.04 2.12 2.46 2xj6A1 VAL 16 HG13 0.04 -0.00 -0.15 -0.04 0.97 0.82 2xj6A1 VAL 16 HG23 0.17 0.04 -0.01 -0.04 0.95 1.11 2xj6A1 GLU 17 H -0.04 0.51 -0.14 -0.55 8.60 8.38 2xj6A1 GLU 17 HA -0.08 0.02 0.27 -0.75 4.29 3.75 2xj6A1 GLU 17 HB2 -0.01 0.10 0.19 -0.04 2.09 2.33 2xj6A1 GLU 17 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 2xj6A1 GLU 17 HG2 -0.00 0.15 0.08 -0.04 2.34 2.53 2xj6A1 GLU 17 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.28 2xj6A1 LYS 18 H -0.05 0.52 -0.17 -0.55 8.42 8.16 2xj6A1 LYS 18 HA 0.00 0.00 0.43 -0.75 4.32 4.00 2xj6A1 LYS 18 HB2 0.07 0.03 0.11 -0.04 1.87 2.04 2xj6A1 LYS 18 HB3 0.19 0.06 0.12 -0.04 1.79 2.13 2xj6A1 LYS 18 HG2 0.18 -0.01 0.00 -0.04 1.46 1.59 2xj6A1 LYS 18 HG3 0.37 0.01 -0.10 -0.04 1.46 1.71 2xj6A1 LYS 18 HD2 0.06 -0.04 0.13 -0.04 1.69 1.80 2xj6A1 LYS 18 HD3 0.06 -0.01 0.02 -0.04 1.68 1.72 2xj6A1 LYS 18 HE2 0.09 0.03 -0.00 -0.04 2.99 3.07 2xj6A1 LYS 18 HE3 0.10 -0.04 0.02 -0.04 2.99 3.03 2xj6A1 ALA 19 H -0.47 0.75 -0.08 -0.55 8.40 8.05 2xj6A1 ALA 19 HA -0.73 -0.01 0.49 -0.75 4.34 3.33 2xj6A1 ALA 19 HB3 -0.91 0.00 0.09 -0.04 1.41 0.55 2xj6A1 LYS 20 H -0.26 0.72 -0.16 -0.55 8.42 8.17 2xj6A1 LYS 20 HA -0.26 -0.01 0.36 -0.75 4.32 3.66 2xj6A1 LYS 20 HB2 -0.23 0.07 0.08 -0.04 1.87 1.75 2xj6A1 LYS 20 HB3 -0.14 0.12 0.13 -0.04 1.79 1.87 2xj6A1 LYS 20 HG2 -0.14 -0.03 -0.17 -0.04 1.46 1.08 2xj6A1 LYS 20 HG3 -0.22 -0.02 -0.01 -0.04 1.46 1.17 2xj6A1 LYS 20 HD2 -0.16 -0.01 -0.05 -0.04 1.69 1.43 2xj6A1 LYS 20 HD3 -0.11 -0.01 -0.04 -0.04 1.68 1.48 2xj6A1 LYS 20 HE2 -0.13 -0.01 -0.07 -0.04 2.99 2.74 2xj6A1 LYS 20 HE3 -0.16 0.02 -0.07 -0.04 2.99 2.74 2xj6A1 LYS 21 H -0.09 0.47 -0.10 -0.55 8.42 8.15 2xj6A1 LYS 21 HA -0.04 0.02 0.55 -0.75 4.32 4.09 2xj6A1 LYS 21 HB2 -0.01 0.11 0.15 -0.04 1.87 2.08 2xj6A1 LYS 21 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.71 2xj6A1 LYS 21 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.39 2xj6A1 LYS 21 HG3 -0.04 0.23 0.11 -0.04 1.46 1.72 2xj6A1 LYS 21 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 2xj6A1 LYS 21 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 2xj6A1 LYS 21 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 2xj6A1 LYS 21 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2xj6A1 LYS 22 H -0.00 0.57 -0.06 -0.55 8.42 8.38 2xj6A1 LYS 22 HA 0.07 -0.01 0.48 -0.75 4.32 4.10 2xj6A1 LYS 22 HB2 0.15 0.09 0.13 -0.04 1.87 2.20 2xj6A1 LYS 22 HB3 0.14 -0.06 0.04 -0.04 1.79 1.88 2xj6A1 LYS 22 HG2 0.11 -0.05 0.05 -0.04 1.46 1.53 2xj6A1 LYS 22 HG3 0.33 0.05 0.01 -0.04 1.46 1.80 2xj6A1 LYS 22 HD2 0.11 0.02 0.00 -0.04 1.69 1.78 2xj6A1 LYS 22 HD3 0.10 -0.04 0.03 -0.04 1.68 1.73 2xj6A1 LYS 22 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 2xj6A1 LYS 22 HE3 0.07 0.01 -0.00 -0.04 2.99 3.02 2xj6A1 LEU 23 H -0.08 0.72 -0.19 -0.55 8.37 8.28 2xj6A1 LEU 23 HA 0.06 -0.03 0.43 -0.75 4.35 4.05 2xj6A1 LEU 23 HB2 -0.18 0.16 0.11 -0.04 1.64 1.69 2xj6A1 LEU 23 HB3 -0.12 -0.07 -0.04 -0.04 1.64 1.37 2xj6A1 LEU 23 HG -0.24 0.03 -0.01 -0.04 1.64 1.37 2xj6A1 LEU 23 HD13 -0.68 -0.01 -0.21 -0.04 0.93 -0.01 2xj6A1 LEU 23 HD23 -0.24 -0.03 -0.02 -0.04 0.89 0.56 2xj6A1 ARG 24 H -0.04 0.47 -0.24 -0.55 8.46 8.11 2xj6A1 ARG 24 HA -0.02 0.01 0.35 -0.75 4.34 3.93 2xj6A1 ARG 24 HB2 -0.02 0.14 0.22 -0.04 1.90 2.20 2xj6A1 ARG 24 HB3 -0.02 -0.05 -0.00 -0.04 1.80 1.69 2xj6A1 ARG 24 HG2 -0.06 -0.03 0.03 -0.04 1.67 1.57 2xj6A1 ARG 24 HG3 -0.07 0.22 0.10 -0.04 1.67 1.88 2xj6A1 ARG 24 HD2 -0.04 -0.03 0.04 -0.04 3.22 3.15 2xj6A1 ARG 24 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.13 2xj6A1 GLY 25 H 0.03 0.45 -0.07 -0.55 8.43 8.30 2xj6A1 GLY 25 HA2 0.02 0.01 0.38 -0.51 4.01 3.92 2xj6A1 GLY 25 HA3 0.05 0.05 0.32 -0.51 4.01 3.91 2xj6A1 PHE 26 H 0.20 0.64 -0.08 -0.55 8.34 8.54 2xj6A1 PHE 26 HA 0.02 -0.00 0.41 -0.75 4.62 4.30 2xj6A1 PHE 26 HB2 0.05 0.01 0.10 -0.04 3.15 3.27 2xj6A1 PHE 26 HB3 0.03 0.06 0.13 -0.04 3.06 3.24 2xj6A1 PHE 26 HD2 0.04 -0.01 -0.10 -0.04 7.28 7.18 2xj6A1 PHE 26 HE2 0.05 -0.03 -0.09 -0.04 7.38 7.27 2xj6A1 PHE 26 HZ 0.05 0.03 0.02 -0.04 7.32 7.38 2xj6A1 ILE 27 H 0.13 0.71 -0.13 -0.55 8.25 8.40 2xj6A1 ILE 27 HA -0.08 -0.05 0.30 -0.75 4.18 3.59 2xj6A1 ILE 27 HB 0.03 0.20 0.10 -0.04 1.89 2.17 2xj6A1 ILE 27 HG12 0.14 -0.08 -0.07 -0.04 1.49 1.43 2xj6A1 ILE 27 HG13 0.20 0.07 0.05 -0.04 1.21 1.49 2xj6A1 ILE 27 HG23 0.00 -0.04 -0.22 -0.04 0.93 0.64 2xj6A1 ILE 27 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 2xj6A1 ALA 28 H -0.01 0.65 -0.07 -0.55 8.40 8.42 2xj6A1 ALA 28 HA -0.03 0.01 0.56 -0.75 4.34 4.13 2xj6A1 ALA 28 HB3 -0.01 0.00 0.13 -0.04 1.41 1.50 2xj6A1 GLU 29 H -0.06 0.75 -0.04 -0.55 8.60 8.70 2xj6A1 GLU 29 HA -0.05 -0.01 0.37 -0.75 4.29 3.85 2xj6A1 GLU 29 HB2 -0.04 0.09 0.16 -0.04 2.09 2.26 2xj6A1 GLU 29 HB3 -0.15 0.03 0.09 -0.04 1.99 1.93 2xj6A1 GLU 29 HG2 -0.03 -0.03 0.07 -0.04 2.34 2.30 2xj6A1 GLU 29 HG3 -0.02 -0.06 0.01 -0.04 2.34 2.24 2xj6A1 LYS 30 H -0.29 0.57 -0.16 -0.55 8.42 7.98 2xj6A1 LYS 30 HA -0.15 0.10 0.55 -0.75 4.32 4.06 2xj6A1 LYS 30 HB2 -0.45 0.02 0.06 -0.04 1.87 1.46 2xj6A1 LYS 30 HB3 -0.22 -0.07 0.07 -0.04 1.79 1.52 2xj6A1 LYS 30 HG2 -0.59 -0.01 -0.01 -0.04 1.46 0.82 2xj6A1 LYS 30 HG3 -1.26 -0.03 -0.00 -0.04 1.46 0.13 2xj6A1 LYS 30 HD2 -0.12 -0.04 0.01 -0.04 1.69 1.50 2xj6A1 LYS 30 HD3 -0.14 0.02 0.04 -0.04 1.68 1.56 2xj6A1 LYS 30 HE2 -0.14 0.01 -0.02 -0.04 2.99 2.80 2xj6A1 LYS 30 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 2xj6A1 ARG 31 H -0.09 0.40 -0.46 -0.55 8.46 7.76 2xj6A1 ARG 31 HA -0.02 0.05 0.38 -0.75 4.34 4.00 2xj6A1 ARG 31 HB2 -0.02 0.12 0.13 -0.04 1.90 2.09 2xj6A1 ARG 31 HB3 -0.00 -0.09 0.21 -0.04 1.80 1.88 2xj6A1 ARG 31 HG2 -0.02 0.03 0.02 -0.04 1.67 1.66 2xj6A1 ARG 31 HG3 -0.04 0.14 -0.36 -0.04 1.67 1.38 2xj6A1 ARG 31 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.14 2xj6A1 ARG 31 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 2xj6A1 CYS 32 H -0.06 0.32 -0.14 -0.55 8.50 8.08 2xj6A1 CYS 32 HA 0.01 0.22 0.93 -0.75 4.58 4.99 2xj6A1 CYS 32 HB2 0.02 -0.14 0.13 -0.04 2.97 2.94 2xj6A1 CYS 32 HB3 -0.02 0.14 -0.09 -0.04 2.97 2.96 2xj6A1 ALA 33 H 0.01 0.21 -0.21 -0.55 8.40 7.86 2xj6A1 ALA 33 HA 0.03 0.02 0.39 -0.75 4.34 4.02 2xj6A1 ALA 33 HB3 0.03 0.05 0.03 -0.04 1.41 1.48 2xj6A1 PRO 34 HA 0.08 0.10 0.32 -0.51 4.44 4.42 2xj6A1 PRO 34 HB2 0.11 -0.02 -0.01 -0.04 2.28 2.32 2xj6A1 PRO 34 HB3 0.10 0.16 -0.23 -0.04 2.02 2.01 2xj6A1 PRO 34 HG2 0.08 0.05 0.07 -0.04 2.03 2.19 2xj6A1 PRO 34 HG3 0.07 0.13 0.02 -0.04 2.03 2.22 2xj6A1 PRO 34 HD2 0.05 0.11 -0.12 -0.04 3.68 3.68 2xj6A1 PRO 34 HD3 0.05 0.11 0.03 -0.04 3.65 3.80 2xj6A1 LEU 35 H 0.06 0.17 -0.22 -0.55 8.37 7.83 2xj6A1 LEU 35 HA 0.05 0.03 0.45 -0.75 4.35 4.13 2xj6A1 LEU 35 HB2 0.04 -0.00 0.09 -0.04 1.64 1.72 2xj6A1 LEU 35 HB3 0.03 0.12 0.07 -0.04 1.64 1.82 2xj6A1 LEU 35 HG 0.00 -0.05 -0.12 -0.04 1.64 1.43 2xj6A1 LEU 35 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 2xj6A1 LEU 35 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.79 2xj6A1 MET 36 H 0.04 0.61 -0.16 -0.55 8.47 8.42 2xj6A1 MET 36 HA 0.02 -0.01 0.52 -0.75 4.52 4.30 2xj6A1 MET 36 HB2 0.04 0.11 0.03 -0.04 2.15 2.29 2xj6A1 MET 36 HB3 0.03 -0.06 -0.12 -0.04 2.03 1.84 2xj6A1 MET 36 HG2 0.06 0.20 -0.01 -0.04 2.63 2.84 2xj6A1 MET 36 HG3 0.09 -0.02 -0.08 -0.04 2.56 2.51 2xj6A1 MET 36 HE3 0.18 0.03 -0.05 -0.04 2.10 2.22 2xj6A1 LEU 37 H 0.06 0.60 -0.11 -0.55 8.37 8.37 2xj6A1 LEU 37 HA 0.10 0.01 0.56 -0.75 4.35 4.26 2xj6A1 LEU 37 HB2 0.10 0.03 0.08 -0.04 1.64 1.80 2xj6A1 LEU 37 HB3 0.09 0.09 0.16 -0.04 1.64 1.94 2xj6A1 LEU 37 HG 0.08 -0.04 -0.23 -0.04 1.64 1.41 2xj6A1 LEU 37 HD13 0.11 -0.01 0.02 -0.04 0.93 1.01 2xj6A1 LEU 37 HD23 0.12 0.01 -0.01 -0.04 0.89 0.97 2xj6A1 ARG 38 H 0.09 0.64 -0.02 -0.55 8.46 8.61 2xj6A1 ARG 38 HA 0.28 -0.03 0.40 -0.75 4.34 4.23 2xj6A1 ARG 38 HB2 0.08 0.09 0.11 -0.04 1.90 2.14 2xj6A1 ARG 38 HB3 -0.01 0.14 0.08 -0.04 1.80 1.96 2xj6A1 ARG 38 HG2 -0.42 -0.03 -0.08 -0.04 1.67 1.09 2xj6A1 ARG 38 HG3 0.01 -0.05 0.03 -0.04 1.67 1.62 2xj6A1 ARG 38 HD2 0.11 -0.02 -0.01 -0.04 3.22 3.25 2xj6A1 ARG 38 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 2xj6A1 LEU 39 H 0.00 0.44 -0.38 -0.55 8.37 7.88 2xj6A1 LEU 39 HA -0.09 -0.00 0.36 -0.75 4.35 3.87 2xj6A1 LEU 39 HB2 -0.09 0.01 0.07 -0.04 1.64 1.59 2xj6A1 LEU 39 HB3 -0.06 0.14 0.13 -0.04 1.64 1.81 2xj6A1 LEU 39 HG -0.28 -0.04 -0.29 -0.04 1.64 0.99 2xj6A1 LEU 39 HD13 -0.25 -0.01 -0.06 -0.04 0.93 0.56 2xj6A1 LEU 39 HD23 -0.45 -0.01 -0.15 -0.04 0.89 0.24 2xj6A1 ALA 40 H 0.05 0.58 -0.11 -0.55 8.40 8.37 2xj6A1 ALA 40 HA 0.07 -0.04 0.35 -0.75 4.34 3.96 2xj6A1 ALA 40 HB3 0.09 0.05 0.14 -0.04 1.41 1.66 2xj6A1 TRP 41 H 0.26 0.65 -0.12 -0.55 7.97 8.22 2xj6A1 TRP 41 HA -0.02 0.01 0.43 -0.75 4.62 4.29 2xj6A1 TRP 41 HB2 -0.03 -0.02 0.04 -0.04 3.23 3.18 2xj6A1 TRP 41 HB3 0.00 0.17 0.14 -0.04 3.23 3.50 2xj6A1 TRP 41 HD1 0.02 -0.00 -0.00 -0.04 7.22 7.20 2xj6A1 TRP 41 HE1 0.28 -0.02 -0.06 -0.04 10.20 10.36 2xj6A1 TRP 41 HE3 0.01 -0.01 0.00 -0.04 7.59 7.55 2xj6A1 TRP 41 HZ2 0.10 -0.02 -0.04 -0.04 7.44 7.43 2xj6A1 TRP 41 HZ3 -0.22 0.02 -0.02 -0.04 7.13 6.87 2xj6A1 TRP 41 HH2 -0.48 -0.00 -0.03 -0.04 7.19 6.63 2xj6A1 HIS 42 H -0.05 0.74 -0.07 -0.55 8.41 8.49 2xj6A1 HIS 42 HA -0.84 -0.02 0.30 -0.75 4.63 3.31 2xj6A1 HIS 42 HB2 -0.20 0.18 0.08 -0.04 3.26 3.28 2xj6A1 HIS 42 HB3 -0.24 -0.06 -0.06 -0.04 3.20 2.79 2xj6A1 HIS 42 HD2 -2.07 -0.10 -0.14 -0.04 6.97 4.62 2xj6A1 HIS 42 HE1 0.00 0.24 0.02 -0.04 7.75 7.97 2xj6A1 SER 43 H -0.01 0.40 -0.58 -0.55 8.46 7.72 2xj6A1 SER 43 HA -0.04 -0.02 0.51 -0.75 4.49 4.18 2xj6A1 SER 43 HB2 0.03 0.26 0.10 -0.04 3.95 4.30 2xj6A1 SER 43 HB3 0.02 -0.22 -0.04 -0.04 3.93 3.65 2xj6A1 ALA 44 H 0.01 0.47 -0.15 -0.55 8.40 8.19 2xj6A1 ALA 44 HA -0.03 -0.01 0.39 -0.75 4.34 3.94 2xj6A1 ALA 44 HB3 0.07 0.06 0.04 -0.04 1.41 1.55 2xj6A1 GLY 45 H -0.16 0.57 -0.09 -0.55 8.43 8.20 2xj6A1 GLY 45 HA2 0.07 0.03 0.19 -0.51 4.01 3.79 2xj6A1 GLY 45 HA3 -0.53 0.02 0.23 -0.51 4.01 3.23 2xj6A1 THR 46 H -0.07 0.19 -0.68 -0.55 8.28 7.17 2xj6A1 THR 46 HA -0.08 0.11 0.56 -0.75 4.39 4.22 2xj6A1 THR 46 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 2xj6A1 THR 46 HG23 -0.11 0.01 -0.07 -0.04 1.22 1.01 2xj6A1 PHE 47 H 0.18 0.29 -0.24 -0.55 8.34 8.01 2xj6A1 PHE 47 HA 0.06 0.20 0.34 -0.75 4.62 4.46 2xj6A1 PHE 47 HB2 0.08 0.07 -0.03 -0.04 3.15 3.23 2xj6A1 PHE 47 HB3 0.05 -0.01 0.02 -0.04 3.06 3.08 2xj6A1 PHE 47 HD2 0.13 0.22 -0.32 -0.04 7.28 7.26 2xj6A1 PHE 47 HE2 0.08 0.04 -0.10 -0.04 7.38 7.36 2xj6A1 PHE 47 HZ 0.06 -0.32 0.01 -0.04 7.32 7.03 2xj6A1 ASP 48 H -0.67 0.55 0.18 -0.55 8.40 7.92 2xj6A1 ASP 48 HA -0.23 0.23 0.81 -0.75 4.63 4.69 2xj6A1 ASP 48 HB2 -0.14 0.12 -0.04 -0.04 2.71 2.61 2xj6A1 ASP 48 HB3 -0.23 -0.07 0.18 -0.04 2.70 2.54 2xj6A1 LYS 49 H -0.18 1.05 0.23 -0.55 8.42 8.97 2xj6A1 LYS 49 HA -0.25 -0.08 0.34 -0.75 4.32 3.57 2xj6A1 LYS 49 HB2 0.14 -0.12 0.04 -0.04 1.87 1.89 2xj6A1 LYS 49 HB3 0.23 0.18 0.02 -0.04 1.79 2.18 2xj6A1 LYS 49 HG2 -0.00 0.08 0.18 -0.04 1.46 1.67 2xj6A1 LYS 49 HG3 0.02 -0.10 -0.05 -0.04 1.46 1.30 2xj6A1 LYS 49 HD2 0.09 -0.09 -0.05 -0.04 1.69 1.60 2xj6A1 LYS 49 HD3 0.10 0.10 -0.37 -0.04 1.68 1.47 2xj6A1 LYS 49 HE2 0.04 0.33 0.08 -0.04 2.99 3.40 2xj6A1 LYS 49 HE3 0.04 -0.14 0.01 -0.04 2.99 2.86 2xj6A1 GLY 50 H -0.09 0.20 -0.05 -0.55 8.43 7.93 2xj6A1 GLY 50 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 2xj6A1 GLY 50 HA3 -0.04 0.02 0.32 -0.51 4.01 3.79 2xj6A1 THR 51 H -0.14 0.10 -0.22 -0.55 8.28 7.48 2xj6A1 THR 51 HA -0.05 0.19 0.84 -0.75 4.39 4.62 2xj6A1 THR 51 HB -0.05 0.01 0.11 -0.04 4.32 4.35 2xj6A1 THR 51 HG23 -0.05 -0.01 -0.05 -0.04 1.22 1.07 2xj6A1 LYS 52 H -0.22 0.32 -0.15 -0.55 8.42 7.82 2xj6A1 LYS 52 HA -0.14 -0.04 0.32 -0.75 4.32 3.71 2xj6A1 LYS 52 HB2 0.01 0.18 -0.19 -0.04 1.87 1.83 2xj6A1 LYS 52 HB3 0.08 -0.05 0.27 -0.04 1.79 2.04 2xj6A1 LYS 52 HG2 0.22 -0.29 0.09 -0.04 1.46 1.45 2xj6A1 LYS 52 HG3 0.04 0.29 -0.04 -0.04 1.46 1.72 2xj6A1 LYS 52 HD2 0.03 0.07 -0.02 -0.04 1.69 1.73 2xj6A1 LYS 52 HD3 0.07 -0.14 0.03 -0.04 1.68 1.60 2xj6A1 LYS 52 HE2 0.05 0.18 0.00 -0.04 2.99 3.18 2xj6A1 LYS 52 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 2xj6A1 THR 53 H -0.23 0.09 -0.07 -0.55 8.28 7.51 2xj6A1 THR 53 HA 0.01 0.22 0.91 -0.75 4.39 4.77 2xj6A1 THR 53 HB -0.01 -0.02 0.06 -0.04 4.32 4.30 2xj6A1 THR 53 HG23 -0.03 0.04 -0.14 -0.04 1.22 1.05 2xj6A1 GLY 54 H 0.08 0.09 0.12 -0.55 8.43 8.17 2xj6A1 GLY 54 HA2 0.12 -0.00 0.32 -0.51 4.01 3.94 2xj6A1 GLY 54 HA3 0.10 0.29 0.41 -0.51 4.01 4.30 2xj6A1 GLY 55 H 0.17 0.03 -0.08 -0.55 8.43 8.00 2xj6A1 GLY 55 HA2 0.17 0.23 0.37 -0.51 4.01 4.26 2xj6A1 GLY 55 HA3 0.44 0.23 0.71 -0.51 4.01 4.88 2xj6A1 PRO 56 HA -0.14 -0.04 0.19 -0.51 4.44 3.94 2xj6A1 PRO 56 HB2 -0.26 -0.01 0.18 -0.04 2.28 2.15 2xj6A1 PRO 56 HB3 -0.13 0.00 0.04 -0.04 2.02 1.90 2xj6A1 PRO 56 HG2 -0.69 -0.02 0.04 -0.04 2.03 1.32 2xj6A1 PRO 56 HG3 -0.21 0.13 -0.04 -0.04 2.03 1.87 2xj6A1 PRO 56 HD2 -0.44 0.34 0.12 -0.04 3.68 3.66 2xj6A1 PRO 56 HD3 -0.14 0.13 0.26 -0.04 3.65 3.86 2xj6A1 PHE 57 H 0.02 0.35 0.23 -0.55 8.34 8.39 2xj6A1 PHE 57 HA 0.01 0.19 0.83 -0.75 4.62 4.89 2xj6A1 PHE 57 HB2 0.03 0.02 0.00 -0.04 3.15 3.16 2xj6A1 PHE 57 HB3 0.03 0.03 0.26 -0.04 3.06 3.34 2xj6A1 PHE 57 HD2 0.04 0.06 -0.25 -0.04 7.28 7.09 2xj6A1 PHE 57 HE2 0.09 -0.02 -0.07 -0.04 7.38 7.34 2xj6A1 PHE 57 HZ 0.07 -0.07 -0.52 -0.04 7.32 6.76 2xj6A1 GLY 58 H 0.07 0.19 -0.09 -0.55 8.43 8.05 2xj6A1 GLY 58 HA2 0.14 0.03 0.11 -0.51 4.01 3.79 2xj6A1 GLY 58 HA3 0.10 0.07 0.28 -0.51 4.01 3.95 2xj6A1 THR 59 H -0.01 0.13 -0.28 -0.55 8.28 7.57 2xj6A1 THR 59 HA -0.79 0.16 0.21 -0.75 4.39 3.22 2xj6A1 THR 59 HB -0.29 -0.04 -0.01 -0.04 4.32 3.94 2xj6A1 THR 59 HG23 -0.06 0.09 -0.30 -0.04 1.22 0.92 2xj6A1 ILE 60 H -0.01 0.05 -0.29 -0.55 8.25 7.44 2xj6A1 ILE 60 HA -0.11 0.08 0.21 -0.75 4.18 3.61 2xj6A1 ILE 60 HB -0.04 0.00 -0.01 -0.04 1.89 1.80 2xj6A1 ILE 60 HG12 -0.10 -0.01 -0.12 -0.04 1.49 1.22 2xj6A1 ILE 60 HG13 -0.09 -0.00 -0.05 -0.04 1.21 1.03 2xj6A1 ILE 60 HG23 -0.08 -0.00 -0.27 -0.04 0.93 0.54 2xj6A1 ILE 60 HD13 -0.05 0.04 -0.23 -0.04 0.88 0.60 2xj6A1 LYS 61 H 0.05 0.24 -0.46 -0.55 8.42 7.70 2xj6A1 LYS 61 HA 0.03 0.10 0.55 -0.75 4.32 4.24 2xj6A1 LYS 61 HB2 0.05 -0.01 0.05 -0.04 1.87 1.92 2xj6A1 LYS 61 HB3 0.29 -0.05 0.00 -0.04 1.79 1.99 2xj6A1 LYS 61 HG2 0.03 0.14 -0.02 -0.04 1.46 1.57 2xj6A1 LYS 61 HG3 -0.00 -0.02 -0.30 -0.04 1.46 1.09 2xj6A1 LYS 61 HD2 -0.80 -0.04 -0.01 -0.04 1.69 0.79 2xj6A1 LYS 61 HD3 -0.57 0.01 0.01 -0.04 1.68 1.09 2xj6A1 LYS 61 HE2 -1.35 -0.02 -0.02 -0.04 2.99 1.56 2xj6A1 LYS 61 HE3 -0.32 0.00 -0.07 -0.04 2.99 2.57 2xj6A1 HIS 62 H 0.02 0.43 -0.27 -0.55 8.41 8.04 2xj6A1 HIS 62 HA -0.05 0.11 0.54 -0.75 4.63 4.48 2xj6A1 HIS 62 HB2 -0.05 0.03 0.18 -0.04 3.26 3.39 2xj6A1 HIS 62 HB3 -0.03 -0.12 0.08 -0.04 3.20 3.08 2xj6A1 HIS 62 HD2 -0.07 -0.09 -0.10 -0.04 6.97 6.66 2xj6A1 HIS 62 HE1 0.01 0.26 -0.02 -0.04 7.75 7.95 2xj6A1 PRO 63 HA 0.00 0.08 0.36 -0.51 4.44 4.38 2xj6A1 PRO 63 HB2 -0.00 0.01 0.06 -0.04 2.28 2.30 2xj6A1 PRO 63 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2xj6A1 PRO 63 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 2xj6A1 PRO 63 HG3 -0.00 0.09 0.11 -0.04 2.03 2.19 2xj6A1 PRO 63 HD2 -0.03 0.05 0.23 -0.04 3.68 3.88 2xj6A1 PRO 63 HD3 -0.01 0.23 0.30 -0.04 3.65 4.13 2xj6A1 ALA 64 H 0.03 0.12 -0.22 -0.55 8.40 7.79 2xj6A1 ALA 64 HA 0.03 0.07 0.34 -0.75 4.34 4.02 2xj6A1 ALA 64 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 2xj6A1 GLU 65 H -0.04 0.24 -0.26 -0.55 8.60 8.00 2xj6A1 GLU 65 HA -0.94 0.08 0.64 -0.75 4.29 3.31 2xj6A1 GLU 65 HB2 -0.18 -0.04 0.01 -0.04 2.09 1.84 2xj6A1 GLU 65 HB3 -0.15 0.18 0.05 -0.04 1.99 2.02 2xj6A1 GLU 65 HG2 -0.23 0.02 -0.18 -0.04 2.34 1.90 2xj6A1 GLU 65 HG3 -0.51 -0.04 0.02 -0.04 2.34 1.77 2xj6A1 LEU 66 H -0.08 0.57 -0.09 -0.55 8.37 8.23 2xj6A1 LEU 66 HA -0.06 0.02 0.39 -0.75 4.35 3.94 2xj6A1 LEU 66 HB2 -0.02 0.05 0.05 -0.04 1.64 1.68 2xj6A1 LEU 66 HB3 -0.01 -0.14 -0.03 -0.04 1.64 1.41 2xj6A1 LEU 66 HG -0.02 0.25 -0.18 -0.04 1.64 1.65 2xj6A1 LEU 66 HD13 -0.00 -0.06 -0.06 -0.04 0.93 0.76 2xj6A1 LEU 66 HD23 -0.05 -0.08 -0.11 -0.04 0.89 0.62 2xj6A1 ALA 67 H -0.04 0.31 -0.54 -0.55 8.40 7.58 2xj6A1 ALA 67 HA 0.03 0.03 0.39 -0.75 4.34 4.03 2xj6A1 ALA 67 HB3 0.05 0.02 0.04 -0.04 1.41 1.47 2xj6A1 HIS 68 H -0.00 0.41 -0.39 -0.55 8.41 7.88 2xj6A1 HIS 68 HA 0.00 -0.03 0.51 -0.75 4.63 4.36 2xj6A1 HIS 68 HB2 -0.02 0.14 0.11 -0.04 3.26 3.45 2xj6A1 HIS 68 HB3 -0.02 -0.21 0.10 -0.04 3.20 3.02 2xj6A1 HIS 68 HD2 0.00 -0.01 0.01 -0.04 6.97 6.92 2xj6A1 HIS 68 HE1 -0.02 0.27 -0.22 -0.04 7.75 7.74 2xj6A1 SER 69 H 0.06 0.09 0.21 -0.55 8.46 8.27 2xj6A1 SER 69 HA 0.06 0.18 0.31 -0.75 4.49 4.28 2xj6A1 SER 69 HB2 0.05 0.06 0.11 -0.04 3.95 4.12 2xj6A1 SER 69 HB3 0.04 0.05 0.16 -0.04 3.93 4.13 2xj6A1 ALA 70 H 0.07 -0.00 -0.21 -0.55 8.40 7.70 2xj6A1 ALA 70 HA 0.12 0.07 0.44 -0.75 4.34 4.22 2xj6A1 ALA 70 HB3 -0.02 0.00 0.01 -0.04 1.41 1.36 2xj6A1 ASN 71 H 0.10 0.41 -0.60 -0.55 8.53 7.90 2xj6A1 ASN 71 HA 0.17 0.10 0.58 -0.75 4.76 4.86 2xj6A1 ASN 71 HB2 0.05 0.29 0.03 -0.04 2.88 3.21 2xj6A1 ASN 71 HB3 0.02 -0.14 0.14 -0.04 2.79 2.77 2xj6A1 ASN 71 HD21 -0.08 -0.06 -0.09 -0.04 7.03 6.77 2xj6A1 ASN 71 HD22 -0.12 0.50 -0.03 -0.04 7.74 8.05 2xj6A1 ASN 72 H 0.08 0.44 -0.40 -0.55 8.53 8.10 2xj6A1 ASN 72 HA 0.03 0.01 0.40 -0.75 4.76 4.45 2xj6A1 ASN 72 HB2 0.07 0.03 0.06 -0.04 2.88 2.99 2xj6A1 ASN 72 HB3 0.04 -0.07 0.03 -0.04 2.79 2.75 2xj6A1 ASN 72 HD21 0.04 -0.10 0.08 -0.04 7.03 7.00 2xj6A1 ASN 72 HD22 0.04 0.30 0.12 -0.04 7.74 8.16 2xj6A1 GLY 73 H 0.00 0.12 0.23 -0.55 8.43 8.23 2xj6A1 GLY 73 HA2 -0.03 -0.03 0.39 -0.51 4.01 3.84 2xj6A1 GLY 73 HA3 -0.04 0.16 0.62 -0.51 4.01 4.25 2xj6A1 LEU 74 H -0.01 0.78 -0.18 -0.55 8.37 8.42 2xj6A1 LEU 74 HA -0.04 0.05 0.48 -0.75 4.35 4.09 2xj6A1 LEU 74 HB2 -0.03 0.20 0.10 -0.04 1.64 1.88 2xj6A1 LEU 74 HB3 -0.07 -0.07 0.06 -0.04 1.64 1.51 2xj6A1 LEU 74 HG -0.05 0.11 -0.13 -0.04 1.64 1.52 2xj6A1 LEU 74 HD13 -0.10 0.00 -0.07 -0.04 0.93 0.72 2xj6A1 LEU 74 HD23 -0.09 -0.03 -0.13 -0.04 0.89 0.60 2xj6A1 ASP 75 H -0.01 0.14 -0.17 -0.55 8.40 7.80 2xj6A1 ASP 75 HA -0.01 0.11 0.52 -0.75 4.63 4.49 2xj6A1 ASP 75 HB2 0.00 0.03 0.03 -0.04 2.71 2.73 2xj6A1 ASP 75 HB3 -0.00 0.09 0.07 -0.04 2.70 2.81 2xj6A1 ILE 76 H -0.01 0.22 -0.33 -0.55 8.25 7.59 2xj6A1 ILE 76 HA 0.02 0.04 0.45 -0.75 4.18 3.93 2xj6A1 ILE 76 HB -0.01 0.24 0.15 -0.04 1.89 2.22 2xj6A1 ILE 76 HG12 -0.00 -0.01 0.03 -0.04 1.49 1.46 2xj6A1 ILE 76 HG13 -0.01 -0.10 0.07 -0.04 1.21 1.13 2xj6A1 ILE 76 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.77 2xj6A1 ILE 76 HD13 -0.04 0.01 0.04 -0.04 0.88 0.85 2xj6A1 ALA 77 H -0.01 0.22 -0.23 -0.55 8.40 7.84 2xj6A1 ALA 77 HA 0.05 0.03 0.34 -0.75 4.34 4.01 2xj6A1 ALA 77 HB3 -0.03 0.05 0.03 -0.04 1.41 1.42 2xj6A1 VAL 78 H -0.02 0.50 -0.14 -0.55 8.24 8.03 2xj6A1 VAL 78 HA 0.04 -0.01 0.32 -0.75 4.13 3.73 2xj6A1 VAL 78 HB 0.00 0.06 0.17 -0.04 2.12 2.31 2xj6A1 VAL 78 HG13 0.10 0.00 -0.12 -0.04 0.97 0.90 2xj6A1 VAL 78 HG23 -0.12 0.03 -0.07 -0.04 0.95 0.74 2xj6A1 ARG 79 H 0.04 0.63 -0.15 -0.55 8.46 8.43 2xj6A1 ARG 79 HA 0.06 -0.01 0.45 -0.75 4.34 4.09 2xj6A1 ARG 79 HB2 0.04 0.06 0.13 -0.04 1.90 2.09 2xj6A1 ARG 79 HB3 0.05 0.09 0.12 -0.04 1.80 2.02 2xj6A1 ARG 79 HG2 0.05 -0.01 -0.09 -0.04 1.67 1.58 2xj6A1 ARG 79 HG3 0.04 -0.04 0.02 -0.04 1.67 1.65 2xj6A1 ARG 79 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.15 2xj6A1 ARG 79 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.16 2xj6A1 LEU 80 H 0.10 0.61 -0.13 -0.55 8.37 8.40 2xj6A1 LEU 80 HA 0.18 -0.02 0.43 -0.75 4.35 4.19 2xj6A1 LEU 80 HB2 0.18 0.13 0.15 -0.04 1.64 2.05 2xj6A1 LEU 80 HB3 0.42 -0.06 -0.02 -0.04 1.64 1.93 2xj6A1 LEU 80 HG 0.10 0.09 0.06 -0.04 1.64 1.84 2xj6A1 LEU 80 HD13 0.07 -0.03 -0.07 -0.04 0.93 0.86 2xj6A1 LEU 80 HD23 0.14 -0.02 0.02 -0.04 0.89 0.99 2xj6A1 LEU 81 H 0.14 0.41 -0.43 -0.55 8.37 7.94 2xj6A1 LEU 81 HA -0.05 0.04 0.46 -0.75 4.35 4.04 2xj6A1 LEU 81 HB2 0.29 0.16 0.06 -0.04 1.64 2.11 2xj6A1 LEU 81 HB3 0.44 -0.12 -0.00 -0.04 1.64 1.92 2xj6A1 LEU 81 HG 0.19 0.15 -0.04 -0.04 1.64 1.91 2xj6A1 LEU 81 HD13 0.32 -0.02 -0.09 -0.04 0.93 1.09 2xj6A1 LEU 81 HD23 0.15 -0.01 -0.09 -0.04 0.89 0.90 2xj6A1 GLU 82 H 0.08 0.44 -0.21 -0.55 8.60 8.37 2xj6A1 GLU 82 HA 0.05 -0.03 0.30 -0.75 4.29 3.85 2xj6A1 GLU 82 HB2 0.08 0.14 0.18 -0.04 2.09 2.45 2xj6A1 GLU 82 HB3 0.03 0.03 0.04 -0.04 1.99 2.05 2xj6A1 GLU 82 HG2 0.06 -0.01 -0.01 -0.04 2.34 2.34 2xj6A1 GLU 82 HG3 0.05 -0.04 -0.06 -0.04 2.34 2.24 2xj6A1 PRO 83 HA -0.05 0.04 0.49 -0.51 4.44 4.41 2xj6A1 PRO 83 HB2 -0.06 0.04 0.00 -0.04 2.28 2.21 2xj6A1 PRO 83 HB3 -0.03 -0.00 0.04 -0.04 2.02 1.99 2xj6A1 PRO 83 HG2 0.02 0.07 0.04 -0.04 2.03 2.13 2xj6A1 PRO 83 HG3 0.00 -0.01 0.04 -0.04 2.03 2.02 2xj6A1 PRO 83 HD2 -0.02 0.29 -0.17 -0.04 3.68 3.74 2xj6A1 PRO 83 HD3 0.02 0.17 0.10 -0.04 3.65 3.91 2xj6A1 LEU 84 H -0.15 0.24 -0.29 -0.55 8.37 7.62 2xj6A1 LEU 84 HA -0.06 0.05 0.42 -0.75 4.35 4.01 2xj6A1 LEU 84 HB2 -0.31 0.01 0.05 -0.04 1.64 1.35 2xj6A1 LEU 84 HB3 -0.03 0.09 0.07 -0.04 1.64 1.74 2xj6A1 LEU 84 HG 0.40 -0.00 -0.16 -0.04 1.64 1.84 2xj6A1 LEU 84 HD13 0.17 -0.02 0.01 -0.04 0.93 1.05 2xj6A1 LEU 84 HD23 -0.05 -0.01 -0.18 -0.04 0.89 0.61 2xj6A1 LYS 85 H -0.21 0.70 -0.07 -0.55 8.42 8.28 2xj6A1 LYS 85 HA -1.07 -0.01 0.34 -0.75 4.32 2.83 2xj6A1 LYS 85 HB2 -1.05 -0.05 0.03 -0.04 1.87 0.76 2xj6A1 LYS 85 HB3 -0.33 0.13 0.10 -0.04 1.79 1.65 2xj6A1 LYS 85 HG2 -0.91 -0.05 -0.10 -0.04 1.46 0.36 2xj6A1 LYS 85 HG3 -0.60 0.02 -0.38 -0.04 1.46 0.46 2xj6A1 LYS 85 HD2 -1.15 -0.01 0.00 -0.04 1.69 0.49 2xj6A1 LYS 85 HD3 -1.18 -0.09 -0.08 -0.04 1.68 0.29 2xj6A1 LYS 85 HE2 -0.65 0.02 -0.40 -0.04 2.99 1.92 2xj6A1 LYS 85 HE3 -1.71 -0.12 -0.13 -0.04 2.99 0.99 2xj6A1 ALA 86 H -0.18 0.46 -0.43 -0.55 8.40 7.71 2xj6A1 ALA 86 HA -0.17 -0.00 0.26 -0.75 4.34 3.68 2xj6A1 ALA 86 HB3 -0.09 0.03 0.08 -0.04 1.41 1.38 2xj6A1 GLU 87 H -0.21 0.43 -0.52 -0.55 8.60 7.75 2xj6A1 GLU 87 HA -0.32 0.05 0.72 -0.75 4.29 3.99 2xj6A1 GLU 87 HB2 -0.48 0.22 0.11 -0.04 2.09 1.90 2xj6A1 GLU 87 HB3 -0.78 -0.11 0.11 -0.04 1.99 1.17 2xj6A1 GLU 87 HG2 -0.22 -0.06 0.04 -0.04 2.34 2.06 2xj6A1 GLU 87 HG3 -0.18 0.12 0.01 -0.04 2.34 2.25 2xj6A1 PHE 88 H -0.20 0.76 -0.40 -0.55 8.34 7.95 2xj6A1 PHE 88 HA -0.13 0.12 0.90 -0.75 4.62 4.76 2xj6A1 PHE 88 HB2 -0.22 0.06 0.16 -0.04 3.15 3.10 2xj6A1 PHE 88 HB3 -0.14 -0.17 0.12 -0.04 3.06 2.83 2xj6A1 PHE 88 HD2 -0.06 0.03 -0.02 -0.04 7.28 7.19 2xj6A1 PHE 88 HE2 -0.00 -0.05 -0.06 -0.04 7.38 7.23 2xj6A1 PHE 88 HZ -0.01 0.00 -0.21 -0.04 7.32 7.06 2xj6A1 PRO 89 HA -0.14 0.13 0.33 -0.51 4.44 4.25 2xj6A1 PRO 89 HB2 -0.05 -0.03 -0.03 -0.04 2.28 2.13 2xj6A1 PRO 89 HB3 -0.08 0.07 0.08 -0.04 2.02 2.04 2xj6A1 PRO 89 HG2 -0.07 -0.08 0.01 -0.04 2.03 1.86 2xj6A1 PRO 89 HG3 -0.09 0.05 0.02 -0.04 2.03 1.97 2xj6A1 PRO 89 HD2 -0.14 0.15 -0.09 -0.04 3.68 3.55 2xj6A1 PRO 89 HD3 -0.17 0.33 -0.32 -0.04 3.65 3.45 2xj6A1 ILE 90 H -0.06 0.07 -0.32 -0.55 8.25 7.39 2xj6A1 ILE 90 HA -0.01 0.08 0.38 -0.75 4.18 3.87 2xj6A1 ILE 90 HB -0.03 -0.01 0.03 -0.04 1.89 1.84 2xj6A1 ILE 90 HG12 0.10 -0.04 -0.04 -0.04 1.49 1.47 2xj6A1 ILE 90 HG13 0.07 0.04 0.04 -0.04 1.21 1.32 2xj6A1 ILE 90 HG23 -0.21 -0.00 -0.18 -0.04 0.93 0.50 2xj6A1 ILE 90 HD13 0.06 -0.02 -0.15 -0.04 0.88 0.73 2xj6A1 LEU 91 H -0.14 0.34 -0.32 -0.55 8.37 7.71 2xj6A1 LEU 91 HA -0.40 -0.02 0.53 -0.75 4.35 3.70 2xj6A1 LEU 91 HB2 -0.14 0.21 0.07 -0.04 1.64 1.74 2xj6A1 LEU 91 HB3 -0.07 -0.04 -0.02 -0.04 1.64 1.47 2xj6A1 LEU 91 HG -0.20 -0.06 -0.05 -0.04 1.64 1.28 2xj6A1 LEU 91 HD13 -0.13 0.02 -0.14 -0.04 0.93 0.64 2xj6A1 LEU 91 HD23 -0.71 -0.02 -0.10 -0.04 0.89 0.02 2xj6A1 SER 92 H 0.22 0.04 0.18 -0.55 8.46 8.35 2xj6A1 SER 92 HA 0.05 0.19 0.62 -0.75 4.49 4.60 2xj6A1 SER 92 HB2 0.11 -0.15 0.09 -0.04 3.95 3.96 2xj6A1 SER 92 HB3 0.14 0.14 0.21 -0.04 3.93 4.38 2xj6A1 TYR 93 H 0.18 0.22 0.15 -0.55 8.29 8.29 2xj6A1 TYR 93 HA -0.27 0.15 0.50 -0.75 4.56 4.18 2xj6A1 TYR 93 HB2 -0.09 -0.01 0.12 -0.04 3.06 3.04 2xj6A1 TYR 93 HB3 -0.42 -0.01 -0.01 -0.04 2.98 2.50 2xj6A1 TYR 93 HD2 -0.23 -0.04 0.03 -0.04 7.15 6.86 2xj6A1 TYR 93 HE2 -0.05 0.02 -0.03 -0.04 6.85 6.75 2xj6A1 ALA 94 H 0.09 0.09 -0.32 -0.55 8.40 7.70 2xj6A1 ALA 94 HA 0.05 -0.06 0.21 -0.75 4.34 3.79 2xj6A1 ALA 94 HB3 0.02 0.12 -0.27 -0.04 1.41 1.24 2xj6A1 ASP 95 H 0.06 0.07 -0.22 -0.55 8.40 7.76 2xj6A1 ASP 95 HA 0.14 0.14 0.46 -0.75 4.63 4.62 2xj6A1 ASP 95 HB2 0.18 0.01 0.13 -0.04 2.71 2.99 2xj6A1 ASP 95 HB3 0.29 0.05 -0.05 -0.04 2.70 2.94 2xj6A1 PHE 96 H 0.09 0.50 -0.27 -0.55 8.34 8.11 2xj6A1 PHE 96 HA -0.15 0.00 0.30 -0.75 4.62 4.02 2xj6A1 PHE 96 HB2 -0.25 0.13 0.03 -0.04 3.15 3.02 2xj6A1 PHE 96 HB3 -0.37 0.03 0.09 -0.04 3.06 2.76 2xj6A1 PHE 96 HD2 -0.14 -0.01 -0.11 -0.04 7.28 6.97 2xj6A1 PHE 96 HE2 -0.12 0.01 -0.07 -0.04 7.38 7.16 2xj6A1 PHE 96 HZ -0.06 -0.02 -0.19 -0.04 7.32 7.01 2xj6A1 TYR 97 H 0.02 0.65 -0.15 -0.55 8.29 8.26 2xj6A1 TYR 97 HA 0.01 0.03 0.43 -0.75 4.56 4.28 2xj6A1 TYR 97 HB2 0.07 0.08 0.06 -0.04 3.06 3.23 2xj6A1 TYR 97 HB3 0.06 -0.02 -0.09 -0.04 2.98 2.88 2xj6A1 TYR 97 HD2 0.15 -0.06 -0.14 -0.04 7.15 7.06 2xj6A1 TYR 97 HE2 0.18 -0.02 -0.11 -0.04 6.85 6.86 2xj6A1 GLN 98 H 0.12 0.43 -0.14 -0.55 8.47 8.33 2xj6A1 GLN 98 HA 0.11 0.03 0.56 -0.75 4.36 4.31 2xj6A1 GLN 98 HB2 0.24 0.03 0.15 -0.04 2.15 2.53 2xj6A1 GLN 98 HB3 0.22 -0.01 0.06 -0.04 2.02 2.25 2xj6A1 GLN 98 HG2 0.03 0.08 0.12 -0.04 2.40 2.59 2xj6A1 GLN 98 HG3 -0.01 0.21 0.14 -0.04 2.39 2.69 2xj6A1 GLN 98 HE21 0.06 0.36 0.11 -0.04 6.97 7.46 2xj6A1 GLN 98 HE22 0.04 -0.11 -0.01 -0.04 7.69 7.57 2xj6A1 LEU 99 H -0.14 0.67 -0.15 -0.55 8.37 8.21 2xj6A1 LEU 99 HA -0.63 0.02 0.50 -0.75 4.35 3.50 2xj6A1 LEU 99 HB2 -0.83 0.03 0.05 -0.04 1.64 0.84 2xj6A1 LEU 99 HB3 -0.53 0.11 0.08 -0.04 1.64 1.25 2xj6A1 LEU 99 HG -0.49 -0.02 -0.18 -0.04 1.64 0.91 2xj6A1 LEU 99 HD13 -0.89 -0.02 -0.01 -0.04 0.93 -0.03 2xj6A1 LEU 99 HD23 -0.46 -0.01 -0.08 -0.04 0.89 0.30 2xj6A1 ALA 100 H -0.25 0.58 -0.15 -0.55 8.40 8.03 2xj6A1 ALA 100 HA -0.20 -0.01 0.36 -0.75 4.34 3.74 2xj6A1 ALA 100 HB3 -0.09 0.03 0.07 -0.04 1.41 1.38 2xj6A1 GLY 101 H 0.00 0.42 -0.34 -0.55 8.43 7.96 2xj6A1 GLY 101 HA2 0.07 -0.00 0.32 -0.51 4.01 3.88 2xj6A1 GLY 101 HA3 0.13 0.06 0.30 -0.51 4.01 3.99 2xj6A1 VAL 102 H -0.04 0.54 -0.11 -0.55 8.24 8.09 2xj6A1 VAL 102 HA -0.26 -0.01 0.45 -0.75 4.13 3.56 2xj6A1 VAL 102 HB -0.22 0.09 0.20 -0.04 2.12 2.14 2xj6A1 VAL 102 HG13 -0.19 -0.03 -0.10 -0.04 0.97 0.61 2xj6A1 VAL 102 HG23 -0.07 0.01 -0.04 -0.04 0.95 0.81 2xj6A1 VAL 103 H -0.16 0.69 -0.15 -0.55 8.24 8.07 2xj6A1 VAL 103 HA -0.13 -0.00 0.42 -0.75 4.13 3.66 2xj6A1 VAL 103 HB -0.13 0.09 0.07 -0.04 2.12 2.10 2xj6A1 VAL 103 HG13 -0.07 -0.04 -0.26 -0.04 0.97 0.55 2xj6A1 VAL 103 HG23 -0.20 0.03 0.00 -0.04 0.95 0.74 2xj6A1 ALA 104 H -0.04 0.66 -0.20 -0.55 8.40 8.27 2xj6A1 ALA 104 HA -0.02 -0.05 0.32 -0.75 4.34 3.84 2xj6A1 ALA 104 HB3 0.03 0.04 0.08 -0.04 1.41 1.51 2xj6A1 VAL 105 H -0.07 0.44 -0.33 -0.55 8.24 7.73 2xj6A1 VAL 105 HA -0.25 -0.01 0.43 -0.75 4.13 3.55 2xj6A1 VAL 105 HB -0.26 0.17 0.14 -0.04 2.12 2.13 2xj6A1 VAL 105 HG13 -0.92 -0.01 -0.13 -0.04 0.97 -0.13 2xj6A1 VAL 105 HG23 0.08 0.04 0.02 -0.04 0.95 1.04 2xj6A1 GLU 106 H -0.18 0.51 -0.05 -0.55 8.60 8.33 2xj6A1 GLU 106 HA -0.19 0.15 0.31 -0.75 4.29 3.81 2xj6A1 GLU 106 HB2 -0.16 0.02 0.08 -0.04 2.09 1.99 2xj6A1 GLU 106 HB3 -0.12 0.04 0.14 -0.04 1.99 2.01 2xj6A1 GLU 106 HG2 -0.08 -0.02 -0.19 -0.04 2.34 2.01 2xj6A1 GLU 106 HG3 -0.10 -0.00 -0.03 -0.04 2.34 2.16 2xj6A1 VAL 107 H -0.07 0.68 -0.11 -0.55 8.24 8.18 2xj6A1 VAL 107 HA -0.04 0.07 0.33 -0.75 4.13 3.74 2xj6A1 VAL 107 HB -0.02 -0.04 0.13 -0.04 2.12 2.15 2xj6A1 VAL 107 HG13 -0.03 0.01 0.04 -0.04 0.97 0.95 2xj6A1 VAL 107 HG23 -0.02 0.08 -0.08 -0.04 0.95 0.88 2xj6A1 THR 108 H -0.04 0.32 -0.48 -0.55 8.28 7.53 2xj6A1 THR 108 HA 0.03 0.22 0.94 -0.75 4.39 4.83 2xj6A1 THR 108 HB 0.10 -0.09 0.07 -0.04 4.32 4.36 2xj6A1 THR 108 HG23 0.04 0.00 -0.01 -0.04 1.22 1.21 2xj6A1 GLY 109 H -0.02 0.41 -0.35 -0.55 8.43 7.92 2xj6A1 GLY 109 HA2 0.03 0.01 0.31 -0.51 4.01 3.86 2xj6A1 GLY 109 HA3 0.10 0.06 0.73 -0.51 4.01 4.39 2xj6A1 GLY 110 H -0.20 0.48 0.11 -0.55 8.43 8.28 2xj6A1 GLY 110 HA2 -0.59 0.11 0.56 -0.51 4.01 3.58 2xj6A1 GLY 110 HA3 -1.00 -0.03 0.28 -0.51 4.01 2.75 2xj6A1 PRO 111 HA -0.16 0.05 0.33 -0.51 4.44 4.15 2xj6A1 PRO 111 HB2 -0.18 0.05 -0.10 -0.04 2.28 2.01 2xj6A1 PRO 111 HB3 -0.19 -0.04 0.03 -0.04 2.02 1.78 2xj6A1 PRO 111 HG2 -0.33 0.01 -0.07 -0.04 2.03 1.60 2xj6A1 PRO 111 HG3 -0.43 0.05 0.08 -0.04 2.03 1.69 2xj6A1 PRO 111 HD2 -1.34 0.09 0.10 -0.04 3.68 2.49 2xj6A1 PRO 111 HD3 -2.07 0.10 0.13 -0.04 3.65 1.77 2xj6A1 GLU 112 H -0.10 0.10 0.08 -0.55 8.60 8.13 2xj6A1 GLU 112 HA -0.16 0.13 0.68 -0.75 4.29 4.19 2xj6A1 GLU 112 HB2 -0.07 -0.06 0.16 -0.04 2.09 2.08 2xj6A1 GLU 112 HB3 -0.09 0.01 -0.02 -0.04 1.99 1.85 2xj6A1 GLU 112 HG2 -0.09 0.02 -0.02 -0.04 2.34 2.21 2xj6A1 GLU 112 HG3 -0.09 0.08 -0.08 -0.04 2.34 2.21 2xj6A1 VAL 113 H -0.22 0.23 0.07 -0.55 8.24 7.76 2xj6A1 VAL 113 HA -0.16 0.09 0.53 -0.75 4.13 3.83 2xj6A1 VAL 113 HB -0.34 -0.05 0.08 -0.04 2.12 1.77 2xj6A1 VAL 113 HG13 -0.26 0.08 -0.14 -0.04 0.97 0.61 2xj6A1 VAL 113 HG23 -0.48 0.01 -0.05 -0.04 0.95 0.39 2xj6A1 PRO 114 HA -0.10 0.01 0.32 -0.51 4.44 4.16 2xj6A1 PRO 114 HB2 -0.03 0.02 -0.03 -0.04 2.28 2.19 2xj6A1 PRO 114 HB3 -0.10 -0.00 0.04 -0.04 2.02 1.91 2xj6A1 PRO 114 HG2 -0.01 0.00 0.05 -0.04 2.03 2.03 2xj6A1 PRO 114 HG3 -0.05 0.05 0.06 -0.04 2.03 2.05 2xj6A1 PRO 114 HD2 -0.05 0.10 0.17 -0.04 3.68 3.86 2xj6A1 PRO 114 HD3 -0.08 0.17 0.28 -0.04 3.65 3.98 2xj6A1 PHE 115 H -0.15 0.17 0.14 -0.55 8.34 7.95 2xj6A1 PHE 115 HA -0.13 0.18 0.81 -0.75 4.62 4.73 2xj6A1 PHE 115 HB2 -0.14 0.11 -0.13 -0.04 3.15 2.95 2xj6A1 PHE 115 HB3 -0.16 -0.06 0.04 -0.04 3.06 2.83 2xj6A1 PHE 115 HD2 -0.08 0.03 -0.19 -0.04 7.28 6.99 2xj6A1 PHE 115 HE2 -0.03 -0.06 -0.14 -0.04 7.38 7.11 2xj6A1 PHE 115 HZ -0.04 -0.13 -0.04 -0.04 7.32 7.07 2xj6A1 HIS 116 H -0.69 0.29 0.07 -0.55 8.41 7.54 2xj6A1 HIS 116 HA -0.35 0.16 0.85 -0.75 4.63 4.54 2xj6A1 HIS 116 HB2 -0.51 0.01 0.04 -0.04 3.26 2.77 2xj6A1 HIS 116 HB3 -0.55 0.08 -0.02 -0.04 3.20 2.67 2xj6A1 HIS 116 HD2 -0.41 0.00 -0.02 -0.04 6.97 6.51 2xj6A1 HIS 116 HE1 -0.18 -0.00 -0.14 -0.04 7.75 7.39 2xj6A1 PRO 117 HA -0.18 0.08 0.58 -0.51 4.44 4.40 2xj6A1 PRO 117 HB2 0.12 -0.03 -0.02 -0.04 2.28 2.32 2xj6A1 PRO 117 HB3 0.33 0.02 0.03 -0.04 2.02 2.36 2xj6A1 PRO 117 HG2 0.02 0.07 -0.08 -0.04 2.03 1.99 2xj6A1 PRO 117 HG3 0.13 0.00 -0.02 -0.04 2.03 2.10 2xj6A1 PRO 117 HD2 -0.03 0.13 0.18 -0.04 3.68 3.93 2xj6A1 PRO 117 HD3 -0.03 0.17 0.09 -0.04 3.65 3.85 2xj6A1 GLY 118 H -0.04 0.02 0.16 -0.55 8.43 8.03 2xj6A1 GLY 118 HA2 -0.14 -0.03 0.24 -0.51 4.01 3.57 2xj6A1 GLY 118 HA3 0.16 0.29 0.87 -0.51 4.01 4.82 2xj6A1 ARG 119 H -0.32 0.01 0.07 -0.55 8.46 7.66 2xj6A1 ARG 119 HA -0.17 0.11 0.44 -0.75 4.34 3.97 2xj6A1 ARG 119 HB2 -0.20 -0.26 -0.01 -0.04 1.90 1.38 2xj6A1 ARG 119 HB3 -0.14 0.18 0.01 -0.04 1.80 1.80 2xj6A1 ARG 119 HG2 -1.00 0.09 -0.01 -0.04 1.67 0.71 2xj6A1 ARG 119 HG3 -1.50 -0.06 -0.02 -0.04 1.67 0.05 2xj6A1 ARG 119 HD2 -0.25 -0.23 -0.17 -0.04 3.22 2.53 2xj6A1 ARG 119 HD3 -0.39 0.27 0.00 -0.04 3.22 3.06 2xj6A1 GLU 120 H 0.21 0.18 0.21 -0.55 8.60 8.65 2xj6A1 GLU 120 HA 0.10 0.09 0.97 -0.75 4.29 4.70 2xj6A1 GLU 120 HB2 0.07 0.01 0.08 -0.04 2.09 2.22 2xj6A1 GLU 120 HB3 0.07 0.06 0.01 -0.04 1.99 2.09 2xj6A1 GLU 120 HG2 0.06 -0.01 -0.01 -0.04 2.34 2.33 2xj6A1 GLU 120 HG3 0.09 0.10 -0.03 -0.04 2.34 2.46 2xj6A1 ASP 121 H 0.11 0.11 0.15 -0.55 8.40 8.22 2xj6A1 ASP 121 HA 0.15 0.20 0.51 -0.75 4.63 4.74 2xj6A1 ASP 121 HB2 0.12 0.01 0.19 -0.04 2.71 2.98 2xj6A1 ASP 121 HB3 0.13 0.14 0.00 -0.04 2.70 2.93 2xj6A1 LYS 122 H 0.15 0.52 0.33 -0.55 8.42 8.87 2xj6A1 LYS 122 HA 0.05 0.14 0.72 -0.75 4.32 4.48 2xj6A1 LYS 122 HB2 0.06 0.00 0.06 -0.04 1.87 1.95 2xj6A1 LYS 122 HB3 0.00 -0.04 0.12 -0.04 1.79 1.83 2xj6A1 LYS 122 HG2 -0.05 -0.03 -0.15 -0.04 1.46 1.18 2xj6A1 LYS 122 HG3 0.05 0.11 0.05 -0.04 1.46 1.63 2xj6A1 LYS 122 HD2 -0.38 0.04 -0.01 -0.04 1.69 1.30 2xj6A1 LYS 122 HD3 -0.19 -0.02 0.03 -0.04 1.68 1.47 2xj6A1 LYS 122 HE2 -0.31 -0.06 0.01 -0.04 2.99 2.58 2xj6A1 LYS 122 HE3 -1.00 0.01 0.00 -0.04 2.99 1.96 2xj6A1 PRO 123 HA 0.15 0.10 0.49 -0.51 4.44 4.68 2xj6A1 PRO 123 HB2 0.05 0.02 -0.01 -0.04 2.28 2.30 2xj6A1 PRO 123 HB3 0.04 0.01 0.10 -0.04 2.02 2.13 2xj6A1 PRO 123 HG2 0.03 0.03 0.10 -0.04 2.03 2.14 2xj6A1 PRO 123 HG3 0.03 0.03 0.10 -0.04 2.03 2.15 2xj6A1 PRO 123 HD2 0.03 0.09 0.23 -0.04 3.68 3.98 2xj6A1 PRO 123 HD3 0.04 0.18 0.26 -0.04 3.65 4.09 2xj6A1 GLU 124 H 0.06 0.11 -0.07 -0.55 8.60 8.16 2xj6A1 GLU 124 HA 0.12 0.30 1.11 -0.75 4.29 5.06 2xj6A1 GLU 124 HB2 0.04 -0.08 0.07 -0.04 2.09 2.08 2xj6A1 GLU 124 HB3 0.04 0.13 -0.09 -0.04 1.99 2.03 2xj6A1 GLU 124 HG2 0.03 -0.07 -0.12 -0.04 2.34 2.14 2xj6A1 GLU 124 HG3 0.03 -0.01 -0.03 -0.04 2.34 2.29 2xj6A1 PRO 125 HA -0.01 0.04 0.46 -0.51 4.44 4.42 2xj6A1 PRO 125 HB2 0.06 0.10 -0.13 -0.04 2.28 2.27 2xj6A1 PRO 125 HB3 -0.04 -0.00 0.04 -0.04 2.02 1.97 2xj6A1 PRO 125 HG2 0.13 -0.06 0.03 -0.04 2.03 2.09 2xj6A1 PRO 125 HG3 0.21 0.05 0.08 -0.04 2.03 2.33 2xj6A1 PRO 125 HD2 0.11 0.06 0.20 -0.04 3.68 4.00 2xj6A1 PRO 125 HD3 0.26 0.33 0.32 -0.04 3.65 4.52 2xj6A1 PRO 126 HA 0.03 0.10 0.44 -0.51 4.44 4.50 2xj6A1 PRO 126 HB2 0.02 0.16 0.03 -0.04 2.28 2.46 2xj6A1 PRO 126 HB3 0.04 -0.05 0.08 -0.04 2.02 2.05 2xj6A1 PRO 126 HG2 0.06 0.05 -0.03 -0.04 2.03 2.07 2xj6A1 PRO 126 HG3 0.04 -0.02 0.09 -0.04 2.03 2.10 2xj6A1 PRO 126 HD2 0.01 0.04 0.16 -0.04 3.68 3.85 2xj6A1 PRO 126 HD3 0.04 0.12 0.21 -0.04 3.65 3.97 2xj6A1 PRO 127 HA 0.02 0.02 0.55 -0.51 4.44 4.52 2xj6A1 PRO 127 HB2 -0.03 0.14 -0.04 -0.04 2.28 2.30 2xj6A1 PRO 127 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.06 2xj6A1 PRO 127 HG2 -0.02 0.04 0.01 -0.04 2.03 2.02 2xj6A1 PRO 127 HG3 -0.01 0.02 0.05 -0.04 2.03 2.04 2xj6A1 PRO 127 HD2 0.00 0.07 0.18 -0.04 3.68 3.90 2xj6A1 PRO 127 HD3 0.01 0.13 0.13 -0.04 3.65 3.88 2xj6A1 GLU 128 H -0.18 0.07 0.15 -0.55 8.60 8.10 2xj6A1 GLU 128 HA -0.39 0.06 0.56 -0.75 4.29 3.77 2xj6A1 GLU 128 HB2 -1.62 0.08 0.14 -0.04 2.09 0.65 2xj6A1 GLU 128 HB3 -0.37 0.00 0.13 -0.04 1.99 1.71 2xj6A1 GLU 128 HG2 -0.22 0.05 -0.14 -0.04 2.34 1.98 2xj6A1 GLU 128 HG3 -0.37 -0.13 0.14 -0.04 2.34 1.94 2xj6A1 GLY 129 H -0.13 0.05 0.19 -0.55 8.43 7.98 2xj6A1 GLY 129 HA2 -0.05 -0.02 0.28 -0.51 4.01 3.71 2xj6A1 GLY 129 HA3 -0.06 0.21 0.66 -0.51 4.01 4.31 2xj6A1 ARG 130 H -0.07 0.10 -0.01 -0.55 8.46 7.94 2xj6A1 ARG 130 HA -0.03 0.14 0.61 -0.75 4.34 4.30 2xj6A1 ARG 130 HB2 -0.08 -0.03 0.02 -0.04 1.90 1.77 2xj6A1 ARG 130 HB3 -0.07 0.08 0.03 -0.04 1.80 1.80 2xj6A1 ARG 130 HG2 -0.04 -0.04 -0.13 -0.04 1.67 1.42 2xj6A1 ARG 130 HG3 -0.04 0.05 -0.19 -0.04 1.67 1.45 2xj6A1 ARG 130 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 2xj6A1 ARG 130 HD3 -0.05 0.08 -0.12 -0.04 3.22 3.09 2xj6A1 LEU 131 H -0.11 -0.14 -0.13 -0.55 8.37 7.45 2xj6A1 LEU 131 HA -0.23 0.21 0.37 -0.75 4.35 3.94 2xj6A1 LEU 131 HB2 -0.23 -0.13 0.02 -0.04 1.64 1.26 2xj6A1 LEU 131 HB3 -0.42 0.08 0.01 -0.04 1.64 1.28 2xj6A1 LEU 131 HG -0.32 -0.11 -0.09 -0.04 1.64 1.08 2xj6A1 LEU 131 HD13 -0.90 0.01 -0.07 -0.04 0.93 -0.06 2xj6A1 LEU 131 HD23 -0.85 0.06 -0.19 -0.04 0.89 -0.13 2xj6A1 PRO 132 HA 0.30 0.07 0.27 -0.51 4.44 4.57 2xj6A1 PRO 132 HB2 0.32 -0.02 -0.19 -0.04 2.28 2.35 2xj6A1 PRO 132 HB3 0.19 -0.00 0.01 -0.04 2.02 2.18 2xj6A1 PRO 132 HG2 0.57 0.02 -0.01 -0.04 2.03 2.56 2xj6A1 PRO 132 HG3 0.36 0.05 0.02 -0.04 2.03 2.42 2xj6A1 PRO 132 HD2 0.09 0.08 0.12 -0.04 3.68 3.92 2xj6A1 PRO 132 HD3 -0.01 0.22 0.16 -0.04 3.65 3.99 2xj6A1 ASP 133 H 0.73 0.13 0.10 -0.55 8.40 8.81 2xj6A1 ASP 133 HA 0.15 0.14 0.74 -0.75 4.63 4.90 2xj6A1 ASP 133 HB2 -0.00 0.16 0.06 -0.04 2.71 2.89 2xj6A1 ASP 133 HB3 -0.26 -0.06 0.17 -0.04 2.70 2.51 2xj6A1 ALA 134 H 0.19 0.29 0.12 -0.55 8.40 8.46 2xj6A1 ALA 134 HA 0.15 0.05 0.31 -0.75 4.34 4.09 2xj6A1 ALA 134 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 2xj6A1 THR 135 H 0.12 0.02 -0.55 -0.55 8.28 7.32 2xj6A1 THR 135 HA 0.13 0.16 0.71 -0.75 4.39 4.63 2xj6A1 THR 135 HB 0.10 0.03 0.13 -0.04 4.32 4.54 2xj6A1 THR 135 HG23 0.24 -0.00 -0.04 -0.04 1.22 1.38 2xj6A1 LYS 136 H 0.09 0.45 -0.20 -0.55 8.42 8.20 2xj6A1 LYS 136 HA 0.05 0.22 0.81 -0.75 4.32 4.65 2xj6A1 LYS 136 HB2 -0.06 0.12 0.12 -0.04 1.87 2.00 2xj6A1 LYS 136 HB3 0.05 -0.24 0.18 -0.04 1.79 1.75 2xj6A1 LYS 136 HG2 -0.05 0.04 -0.02 -0.04 1.46 1.40 2xj6A1 LYS 136 HG3 -0.09 -0.07 -0.16 -0.04 1.46 1.11 2xj6A1 LYS 136 HD2 -1.02 -0.01 0.04 -0.04 1.69 0.66 2xj6A1 LYS 136 HD3 -0.30 -0.03 0.03 -0.04 1.68 1.33 2xj6A1 LYS 136 HE2 -0.13 -0.02 -0.03 -0.04 2.99 2.77 2xj6A1 LYS 136 HE3 -0.21 0.06 -0.00 -0.04 2.99 2.80 2xj6A1 GLY 137 H 0.15 -0.00 0.10 -0.55 8.43 8.13 2xj6A1 GLY 137 HA2 0.14 0.35 0.81 -0.51 4.01 4.80 2xj6A1 GLY 137 HA3 0.12 0.01 0.29 -0.51 4.01 3.92 2xj6A1 SER 138 H 0.15 0.23 0.14 -0.55 8.46 8.44 2xj6A1 SER 138 HA 0.33 0.11 0.30 -0.75 4.49 4.47 2xj6A1 SER 138 HB2 0.10 0.01 0.15 -0.04 3.95 4.16 2xj6A1 SER 138 HB3 0.09 0.01 0.03 -0.04 3.93 4.01 2xj6A1 ASP 139 H 0.12 0.12 -0.06 -0.55 8.40 8.02 2xj6A1 ASP 139 HA 0.09 0.09 0.41 -0.75 4.63 4.48 2xj6A1 ASP 139 HB2 0.11 -0.07 0.08 -0.04 2.71 2.78 2xj6A1 ASP 139 HB3 0.09 0.08 -0.05 -0.04 2.70 2.78 2xj6A1 HIS 140 H 0.23 0.03 -0.23 -0.55 8.41 7.90 2xj6A1 HIS 140 HA 0.09 0.09 0.45 -0.75 4.63 4.51 2xj6A1 HIS 140 HB2 0.09 -0.05 0.11 -0.04 3.26 3.37 2xj6A1 HIS 140 HB3 0.11 0.15 0.09 -0.04 3.20 3.51 2xj6A1 HIS 140 HD2 0.13 0.12 -0.07 -0.04 6.97 7.10 2xj6A1 HIS 140 HE1 0.05 0.19 -0.04 -0.04 7.75 7.91 2xj6A1 LEU 141 H 0.19 0.48 -0.13 -0.55 8.37 8.37 2xj6A1 LEU 141 HA 0.12 0.03 0.37 -0.75 4.35 4.11 2xj6A1 LEU 141 HB2 0.22 0.06 0.09 -0.04 1.64 1.97 2xj6A1 LEU 141 HB3 0.07 -0.03 -0.04 -0.04 1.64 1.60 2xj6A1 LEU 141 HG 0.18 0.13 -0.10 -0.04 1.64 1.80 2xj6A1 LEU 141 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.77 2xj6A1 LEU 141 HD23 0.20 -0.01 -0.07 -0.04 0.89 0.96 2xj6A1 ARG 142 H 0.18 0.52 -0.17 -0.55 8.46 8.44 2xj6A1 ARG 142 HA 0.20 0.02 0.50 -0.75 4.34 4.30 2xj6A1 ARG 142 HB2 0.11 0.12 0.15 -0.04 1.90 2.23 2xj6A1 ARG 142 HB3 0.10 -0.03 0.04 -0.04 1.80 1.87 2xj6A1 ARG 142 HG2 0.24 -0.05 -0.01 -0.04 1.67 1.82 2xj6A1 ARG 142 HG3 0.23 0.12 0.04 -0.04 1.67 2.02 2xj6A1 ARG 142 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.16 2xj6A1 ARG 142 HD3 0.04 0.02 -0.00 -0.04 3.22 3.24 2xj6A1 ASP 143 H 0.07 0.52 -0.11 -0.55 8.40 8.33 2xj6A1 ASP 143 HA 0.05 -0.03 0.54 -0.75 4.63 4.44 2xj6A1 ASP 143 HB2 0.02 0.18 0.24 -0.04 2.71 3.12 2xj6A1 ASP 143 HB3 0.04 0.01 -0.02 -0.04 2.70 2.68 2xj6A1 VAL 144 H -0.04 0.44 -0.17 -0.55 8.24 7.92 2xj6A1 VAL 144 HA -0.05 0.13 0.57 -0.75 4.13 4.03 2xj6A1 VAL 144 HB -0.13 -0.05 0.16 -0.04 2.12 2.05 2xj6A1 VAL 144 HG13 -0.23 0.02 -0.07 -0.04 0.97 0.65 2xj6A1 VAL 144 HG23 -0.22 -0.00 -0.06 -0.04 0.95 0.63 2xj6A1 PHE 145 H 0.29 0.54 0.14 -0.55 8.34 8.76 2xj6A1 PHE 145 HA 0.10 0.12 0.52 -0.75 4.62 4.60 2xj6A1 PHE 145 HB2 0.04 0.10 0.09 -0.04 3.15 3.34 2xj6A1 PHE 145 HB3 0.04 -0.07 -0.10 -0.04 3.06 2.89 2xj6A1 PHE 145 HD2 0.01 0.05 0.04 -0.04 7.28 7.34 2xj6A1 PHE 145 HE2 -0.15 -0.01 -0.05 -0.04 7.38 7.13 2xj6A1 PHE 145 HZ -0.49 0.01 -0.07 -0.04 7.32 6.73 2xj6A1 GLY 146 H 0.17 0.30 -0.25 -0.55 8.43 8.11 2xj6A1 GLY 146 HA2 0.14 0.25 0.53 -0.51 4.01 4.42 2xj6A1 GLY 146 HA3 0.12 0.00 0.34 -0.51 4.01 3.96 2xj6A1 LYS 147 H 0.07 0.41 0.18 -0.55 8.42 8.53 2xj6A1 LYS 147 HA 0.05 0.02 0.37 -0.75 4.32 4.01 2xj6A1 LYS 147 HB2 0.03 0.22 0.25 -0.04 1.87 2.34 2xj6A1 LYS 147 HB3 0.03 -0.05 0.08 -0.04 1.79 1.81 2xj6A1 LYS 147 HG2 0.04 -0.03 0.02 -0.04 1.46 1.45 2xj6A1 LYS 147 HG3 0.05 0.03 0.05 -0.04 1.46 1.56 2xj6A1 LYS 147 HD2 0.03 0.02 0.04 -0.04 1.69 1.74 2xj6A1 LYS 147 HD3 0.03 -0.01 0.02 -0.04 1.68 1.67 2xj6A1 LYS 147 HE2 0.05 -0.02 -0.07 -0.04 2.99 2.91 2xj6A1 LYS 147 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.96 2xj6A1 ALA 148 H 0.03 0.32 -0.16 -0.55 8.40 8.04 2xj6A1 ALA 148 HA -0.02 -0.04 0.87 -0.75 4.34 4.40 2xj6A1 ALA 148 HB3 -0.03 0.08 0.19 -0.04 1.41 1.61 2xj6A1 MET 149 H 0.06 0.45 0.04 -0.55 8.47 8.48 2xj6A1 MET 149 HA 0.27 0.11 0.22 -0.75 4.52 4.37 2xj6A1 MET 149 HB2 0.13 0.04 0.20 -0.04 2.15 2.48 2xj6A1 MET 149 HB3 0.19 -0.08 -0.00 -0.04 2.03 2.10 2xj6A1 MET 149 HG2 0.15 -0.05 -0.00 -0.04 2.63 2.69 2xj6A1 MET 149 HG3 0.01 0.14 0.06 -0.04 2.56 2.73 2xj6A1 MET 149 HE3 -0.64 0.04 -0.15 -0.04 2.10 1.31 2xj6A1 GLY 150 H 0.13 0.24 -0.20 -0.55 8.43 8.05 2xj6A1 GLY 150 HA2 0.10 0.11 0.33 -0.51 4.01 4.04 2xj6A1 GLY 150 HA3 0.14 0.01 0.62 -0.51 4.01 4.27 2xj6A1 LEU 151 H 0.17 0.65 0.18 -0.55 8.37 8.82 2xj6A1 LEU 151 HA 0.10 0.15 0.72 -0.75 4.35 4.56 2xj6A1 LEU 151 HB2 0.25 -0.01 -0.05 -0.04 1.64 1.79 2xj6A1 LEU 151 HB3 0.12 -0.17 0.06 -0.04 1.64 1.61 2xj6A1 LEU 151 HG 0.17 0.06 -0.25 -0.04 1.64 1.58 2xj6A1 LEU 151 HD13 0.28 -0.01 -0.06 -0.04 0.93 1.10 2xj6A1 LEU 151 HD23 0.08 0.03 -0.16 -0.04 0.89 0.80 2xj6A1 THR 152 H 0.07 0.08 0.12 -0.55 8.28 7.99 2xj6A1 THR 152 HA 0.08 0.30 0.62 -0.75 4.39 4.63 2xj6A1 THR 152 HB 0.06 -0.07 0.15 -0.04 4.32 4.42 2xj6A1 THR 152 HG23 0.05 0.07 -0.00 -0.04 1.22 1.30 2xj6A1 ASP 153 H 0.09 0.23 0.14 -0.55 8.40 8.31 2xj6A1 ASP 153 HA 0.26 0.11 0.43 -0.75 4.63 4.68 2xj6A1 ASP 153 HB2 0.11 0.01 0.09 -0.04 2.71 2.88 2xj6A1 ASP 153 HB3 0.29 0.02 -0.06 -0.04 2.70 2.90 2xj6A1 GLN 154 H 0.08 0.10 -0.17 -0.55 8.47 7.94 2xj6A1 GLN 154 HA 0.10 0.11 0.39 -0.75 4.36 4.21 2xj6A1 GLN 154 HB2 0.07 0.04 0.06 -0.04 2.15 2.28 2xj6A1 GLN 154 HB3 0.06 -0.02 0.03 -0.04 2.02 2.06 2xj6A1 GLN 154 HG2 0.12 0.02 -0.26 -0.04 2.40 2.24 2xj6A1 GLN 154 HG3 0.15 0.00 0.02 -0.04 2.39 2.52 2xj6A1 GLN 154 HE21 0.06 0.04 -0.03 -0.04 6.97 7.00 2xj6A1 GLN 154 HE22 0.07 0.02 -0.06 -0.04 7.69 7.68 2xj6A1 ASP 155 H 0.04 0.01 -0.34 -0.55 8.40 7.56 2xj6A1 ASP 155 HA -0.01 0.09 0.39 -0.75 4.63 4.34 2xj6A1 ASP 155 HB2 0.02 0.12 0.09 -0.04 2.71 2.90 2xj6A1 ASP 155 HB3 -0.01 0.08 0.01 -0.04 2.70 2.75 2xj6A1 ILE 156 H -0.11 0.40 -0.33 -0.55 8.25 7.66 2xj6A1 ILE 156 HA -0.80 0.05 0.28 -0.75 4.18 2.96 2xj6A1 ILE 156 HB -0.32 0.13 0.11 -0.04 1.89 1.77 2xj6A1 ILE 156 HG12 -0.61 -0.00 -0.07 -0.04 1.49 0.76 2xj6A1 ILE 156 HG13 -0.13 0.13 -0.13 -0.04 1.21 1.04 2xj6A1 ILE 156 HG23 -0.76 -0.02 -0.20 -0.04 0.93 -0.08 2xj6A1 ILE 156 HD13 0.17 -0.05 -0.17 -0.04 0.88 0.79 2xj6A1 VAL 157 H -0.12 0.34 -0.23 -0.55 8.24 7.67 2xj6A1 VAL 157 HA -0.14 0.07 0.36 -0.75 4.13 3.66 2xj6A1 VAL 157 HB 0.21 0.04 0.05 -0.04 2.12 2.38 2xj6A1 VAL 157 HG13 0.21 -0.01 -0.13 -0.04 0.97 1.00 2xj6A1 VAL 157 HG23 -0.05 0.06 0.07 -0.04 0.95 0.98 2xj6A1 ALA 158 H 0.12 0.50 -0.09 -0.55 8.40 8.39 2xj6A1 ALA 158 HA 0.20 0.02 0.39 -0.75 4.34 4.20 2xj6A1 ALA 158 HB3 0.09 0.00 -0.05 -0.04 1.41 1.41 2xj6A1 LEU 159 H -0.09 0.63 -0.18 -0.55 8.37 8.18 2xj6A1 LEU 159 HA 0.09 0.04 0.37 -0.75 4.35 4.09 2xj6A1 LEU 159 HB2 -0.34 0.09 0.05 -0.04 1.64 1.39 2xj6A1 LEU 159 HB3 -0.34 -0.04 -0.02 -0.04 1.64 1.20 2xj6A1 LEU 159 HG -0.15 0.01 0.03 -0.04 1.64 1.49 2xj6A1 LEU 159 HD13 -0.03 0.00 -0.11 -0.04 0.93 0.74 2xj6A1 LEU 159 HD23 -0.29 -0.01 -0.20 -0.04 0.89 0.35 2xj6A1 SER 160 H -0.25 0.43 -0.38 -0.55 8.46 7.71 2xj6A1 SER 160 HA -0.65 -0.01 0.43 -0.75 4.49 3.51 2xj6A1 SER 160 HB2 -0.10 0.20 0.14 -0.04 3.95 4.14 2xj6A1 SER 160 HB3 -0.23 -0.10 0.02 -0.04 3.93 3.58 2xj6A1 GLY 161 H -0.10 0.49 -0.55 -0.55 8.43 7.72 2xj6A1 GLY 161 HA2 -1.34 -0.04 0.40 -0.51 4.01 2.52 2xj6A1 GLY 161 HA3 -0.26 0.08 0.29 -0.51 4.01 3.61 2xj6A1 GLY 162 H -0.38 0.60 -0.44 -0.55 8.43 7.67 2xj6A1 GLY 162 HA2 -0.21 0.03 0.50 -0.51 4.01 3.81 2xj6A1 GLY 162 HA3 -0.24 0.07 0.26 -0.51 4.01 3.60 2xj6A1 HIS 163 H -1.02 0.45 -0.28 -0.55 8.41 7.02 2xj6A1 HIS 163 HA -0.89 0.17 0.47 -0.75 4.63 3.63 2xj6A1 HIS 163 HB2 -1.70 0.14 0.08 -0.04 3.26 1.74 2xj6A1 HIS 163 HB3 -2.50 -0.07 0.04 -0.04 3.20 0.62 2xj6A1 HIS 163 HD2 -0.73 0.07 -0.16 -0.04 6.97 6.11 2xj6A1 HIS 163 HE1 -0.05 -0.09 -0.04 -0.04 7.75 7.52 2xj6A1 THR 164 H -0.58 0.53 -0.58 -0.55 8.28 7.10 2xj6A1 THR 164 HA -0.10 -0.09 0.47 -0.75 4.39 3.91 2xj6A1 THR 164 HB -0.43 0.03 0.22 -0.04 4.32 4.10 2xj6A1 THR 164 HG23 -0.82 0.05 0.02 -0.04 1.22 0.43 2xj6A1 ILE 165 H -0.21 0.46 -0.28 -0.55 8.25 7.67 2xj6A1 ILE 165 HA 0.02 0.15 0.98 -0.75 4.18 4.58 2xj6A1 ILE 165 HB 0.06 0.06 0.01 -0.04 1.89 1.98 2xj6A1 ILE 165 HG12 0.03 0.08 0.04 -0.04 1.49 1.59 2xj6A1 ILE 165 HG13 0.04 -0.05 -0.10 -0.04 1.21 1.06 2xj6A1 ILE 165 HG23 0.04 -0.03 -0.45 -0.04 0.93 0.45 2xj6A1 ILE 165 HD13 0.13 -0.03 -0.21 -0.04 0.88 0.73 2xj6A1 GLY 166 H 0.10 0.39 0.30 -0.55 8.43 8.68 2xj6A1 GLY 166 HA2 0.14 -0.01 0.37 -0.51 4.01 4.00 2xj6A1 GLY 166 HA3 0.18 0.12 0.66 -0.51 4.01 4.46 2xj6A1 ALA 167 H 0.25 0.28 0.20 -0.55 8.40 8.59 2xj6A1 ALA 167 HA -0.08 0.13 0.62 -0.75 4.34 4.26 2xj6A1 ALA 167 HB3 -0.15 -0.01 -0.25 -0.04 1.41 0.96 2xj6A1 ALA 168 H -0.51 0.66 0.13 -0.55 8.40 8.13 2xj6A1 ALA 168 HA 0.08 0.17 0.87 -0.75 4.34 4.71 2xj6A1 ALA 168 HB3 -0.09 -0.02 -0.23 -0.04 1.41 1.03 2xj6A1 HIS 169 H 0.20 0.10 0.20 -0.55 8.41 8.36 2xj6A1 HIS 169 HA -0.01 0.18 1.01 -0.75 4.63 5.05 2xj6A1 HIS 169 HB2 0.03 -0.09 0.11 -0.04 3.26 3.27 2xj6A1 HIS 169 HB3 0.01 -0.02 0.04 -0.04 3.20 3.19 2xj6A1 HIS 169 HD2 0.01 -0.00 -0.03 -0.04 6.97 6.90 2xj6A1 HIS 169 HE1 0.06 0.07 -0.05 -0.04 7.75 7.79 2xj6A1 LYS 170 H 0.03 0.17 0.09 -0.55 8.42 8.16 2xj6A1 LYS 170 HA -0.00 0.02 0.08 -0.75 4.32 3.67 2xj6A1 LYS 170 HB2 -0.03 0.07 0.05 -0.04 1.87 1.92 2xj6A1 LYS 170 HB3 -0.02 0.04 -0.03 -0.04 1.79 1.73 2xj6A1 LYS 170 HG2 0.02 -0.11 0.05 -0.04 1.46 1.37 2xj6A1 LYS 170 HG3 0.00 0.03 -0.15 -0.04 1.46 1.30 2xj6A1 LYS 170 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.64 2xj6A1 LYS 170 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 2xj6A1 LYS 170 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 2xj6A1 LYS 170 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2xj6A1 GLU 171 H 0.08 0.00 -0.38 -0.55 8.60 7.75 2xj6A1 GLU 171 HA 0.02 0.23 0.71 -0.75 4.29 4.50 2xj6A1 GLU 171 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 2xj6A1 GLU 171 HB3 0.02 -0.03 0.01 -0.04 1.99 1.95 2xj6A1 GLU 171 HG2 0.02 0.07 -0.41 -0.04 2.34 1.97 2xj6A1 GLU 171 HG3 0.01 0.01 -0.06 -0.04 2.34 2.26 2xj6A1 ARG 172 H 0.10 0.28 -0.30 -0.55 8.46 7.99 2xj6A1 ARG 172 HA 0.04 0.20 0.89 -0.75 4.34 4.71 2xj6A1 ARG 172 HB2 0.12 -0.15 0.23 -0.04 1.90 2.06 2xj6A1 ARG 172 HB3 0.06 0.22 -0.02 -0.04 1.80 2.01 2xj6A1 ARG 172 HG2 -0.03 -0.01 -0.19 -0.04 1.67 1.41 2xj6A1 ARG 172 HG3 -0.02 -0.14 -0.14 -0.04 1.67 1.33 2xj6A1 ARG 172 HD2 -0.19 -0.02 0.02 -0.04 3.22 2.99 2xj6A1 ARG 172 HD3 -0.07 0.13 0.03 -0.04 3.22 3.26 2xj6A1 SER 173 H 0.15 0.05 0.21 -0.55 8.46 8.33 2xj6A1 SER 173 HA 0.12 0.22 0.63 -0.75 4.49 4.70 2xj6A1 SER 173 HB2 0.33 -0.03 0.10 -0.04 3.95 4.31 2xj6A1 SER 173 HB3 0.23 0.08 0.13 -0.04 3.93 4.33 2xj6A1 GLY 174 H 0.06 0.27 -0.12 -0.55 8.43 8.10 2xj6A1 GLY 174 HA2 -0.06 0.21 0.40 -0.51 4.01 4.04 2xj6A1 GLY 174 HA3 -0.17 0.20 0.87 -0.51 4.01 4.40 2xj6A1 PHE 175 H 0.12 0.02 -0.26 -0.55 8.34 7.66 2xj6A1 PHE 175 HA -0.05 0.18 0.56 -0.75 4.62 4.55 2xj6A1 PHE 175 HB2 -0.04 -0.07 -0.03 -0.04 3.15 2.97 2xj6A1 PHE 175 HB3 -0.13 0.04 -0.02 -0.04 3.06 2.90 2xj6A1 PHE 175 HD2 0.01 0.01 -0.04 -0.04 7.28 7.21 2xj6A1 PHE 175 HE2 0.04 0.01 -0.03 -0.04 7.38 7.36 2xj6A1 PHE 175 HZ 0.05 -0.01 -0.08 -0.04 7.32 7.24 2xj6A1 GLU 176 H -0.00 0.26 0.03 -0.55 8.60 8.34 2xj6A1 GLU 176 HA -0.12 0.12 0.50 -0.75 4.29 4.03 2xj6A1 GLU 176 HB2 -0.05 -0.02 -0.35 -0.04 2.09 1.63 2xj6A1 GLU 176 HB3 -0.06 0.02 -0.03 -0.04 1.99 1.89 2xj6A1 GLU 176 HG2 -0.05 -0.01 -0.07 -0.04 2.34 2.17 2xj6A1 GLU 176 HG3 -0.09 0.10 -0.35 -0.04 2.34 1.95 2xj6A1 GLY 177 H -0.27 0.56 0.21 -0.55 8.43 8.38 2xj6A1 GLY 177 HA2 -0.19 0.03 0.41 -0.51 4.01 3.76 2xj6A1 GLY 177 HA3 -0.20 0.27 0.77 -0.51 4.01 4.34 2xj6A1 PRO 178 HA -0.08 0.17 0.82 -0.51 4.44 4.85 2xj6A1 PRO 178 HB2 0.04 0.06 0.15 -0.04 2.28 2.49 2xj6A1 PRO 178 HB3 -0.00 -0.02 0.13 -0.04 2.02 2.09 2xj6A1 PRO 178 HG2 -0.05 0.06 0.06 -0.04 2.03 2.06 2xj6A1 PRO 178 HG3 -0.04 0.03 0.11 -0.04 2.03 2.09 2xj6A1 PRO 178 HD2 -0.12 0.30 0.32 -0.04 3.68 4.14 2xj6A1 PRO 178 HD3 -0.11 0.05 0.25 -0.04 3.65 3.80 2xj6A1 TRP 179 H 0.50 0.36 0.21 -0.55 7.97 8.49 2xj6A1 TRP 179 HA -0.03 0.10 0.73 -0.75 4.62 4.67 2xj6A1 TRP 179 HB2 0.02 0.31 0.07 -0.04 3.23 3.59 2xj6A1 TRP 179 HB3 0.09 -0.07 0.02 -0.04 3.23 3.23 2xj6A1 TRP 179 HD1 0.08 0.07 0.04 -0.04 7.22 7.37 2xj6A1 TRP 179 HE1 -0.04 -0.26 -0.06 -0.04 10.20 9.81 2xj6A1 TRP 179 HE3 -0.08 0.23 -0.12 -0.04 7.59 7.57 2xj6A1 TRP 179 HZ2 -0.54 -0.10 -0.08 -0.04 7.44 6.69 2xj6A1 TRP 179 HZ3 -0.12 -0.03 -0.35 -0.04 7.13 6.58 2xj6A1 TRP 179 HH2 -0.29 -0.02 -0.17 -0.04 7.19 6.66 2xj6A1 THR 180 H 0.15 0.16 -0.07 -0.55 8.28 7.98 2xj6A1 THR 180 HA 0.06 0.23 0.86 -0.75 4.39 4.78 2xj6A1 THR 180 HB 0.04 -0.15 0.04 -0.04 4.32 4.21 2xj6A1 THR 180 HG23 0.07 0.02 -0.33 -0.04 1.22 0.95 2xj6A1 SER 181 H 0.02 0.14 0.11 -0.55 8.46 8.18 2xj6A1 SER 181 HA 0.01 0.17 0.50 -0.75 4.49 4.41 2xj6A1 SER 181 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 2xj6A1 SER 181 HB3 0.01 0.02 0.10 -0.04 3.93 4.01 2xj6A1 ASN 182 H 0.03 0.02 -0.40 -0.55 8.53 7.63 2xj6A1 ASN 182 HA 0.02 0.22 0.86 -0.75 4.76 5.11 2xj6A1 ASN 182 HB2 0.03 0.01 0.16 -0.04 2.88 3.04 2xj6A1 ASN 182 HB3 0.02 0.04 -0.07 -0.04 2.79 2.74 2xj6A1 ASN 182 HD21 0.03 -0.06 0.01 -0.04 7.03 6.97 2xj6A1 ASN 182 HD22 0.04 0.04 0.03 -0.04 7.74 7.80 2xj6A1 PRO 183 HA 0.05 0.34 0.43 -0.51 4.44 4.75 2xj6A1 PRO 183 HB2 0.07 -0.11 0.18 -0.04 2.28 2.38 2xj6A1 PRO 183 HB3 0.08 0.09 0.15 -0.04 2.02 2.30 2xj6A1 PRO 183 HG2 0.03 0.02 -0.03 -0.04 2.03 2.01 2xj6A1 PRO 183 HG3 0.03 0.07 0.03 -0.04 2.03 2.11 2xj6A1 PRO 183 HD2 0.03 0.13 0.03 -0.04 3.68 3.83 2xj6A1 PRO 183 HD3 0.03 0.25 -0.39 -0.04 3.65 3.50 2xj6A1 LEU 184 H 0.04 0.10 -0.43 -0.55 8.37 7.52 2xj6A1 LEU 184 HA 0.05 0.21 1.04 -0.75 4.35 4.89 2xj6A1 LEU 184 HB2 0.03 -0.03 0.05 -0.04 1.64 1.65 2xj6A1 LEU 184 HB3 0.03 0.03 0.21 -0.04 1.64 1.88 2xj6A1 LEU 184 HG 0.04 -0.05 -0.16 -0.04 1.64 1.43 2xj6A1 LEU 184 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 2xj6A1 LEU 184 HD23 0.03 0.04 0.09 -0.04 0.89 1.01 2xj6A1 ILE 185 H 0.04 0.44 0.06 -0.55 8.25 8.25 2xj6A1 ILE 185 HA 0.08 0.34 1.04 -0.75 4.18 4.90 2xj6A1 ILE 185 HB 0.05 0.10 0.24 -0.04 1.89 2.24 2xj6A1 ILE 185 HG12 0.04 -0.16 -0.14 -0.04 1.49 1.18 2xj6A1 ILE 185 HG13 0.04 -0.06 -0.00 -0.04 1.21 1.15 2xj6A1 ILE 185 HG23 0.08 -0.02 -0.20 -0.04 0.93 0.75 2xj6A1 ILE 185 HD13 0.05 0.07 -0.04 -0.04 0.88 0.91 2xj6A1 PHE 186 H 0.20 0.69 0.09 -0.55 8.34 8.77 2xj6A1 PHE 186 HA 0.01 0.03 0.46 -0.75 4.62 4.36 2xj6A1 PHE 186 HB2 -0.08 0.01 -0.05 -0.04 3.15 2.99 2xj6A1 PHE 186 HB3 -0.08 0.01 -0.17 -0.04 3.06 2.78 2xj6A1 PHE 186 HD2 -0.24 -0.00 -0.18 -0.04 7.28 6.82 2xj6A1 PHE 186 HE2 -0.67 -0.05 -0.07 -0.04 7.38 6.55 2xj6A1 PHE 186 HZ -1.77 -0.04 -0.14 -0.04 7.32 5.34 2xj6A1 ASP 187 H -0.09 0.26 0.25 -0.55 8.40 8.26 2xj6A1 ASP 187 HA 0.45 0.20 0.62 -0.75 4.63 5.14 2xj6A1 ASP 187 HB2 0.11 -0.12 0.18 -0.04 2.71 2.84 2xj6A1 ASP 187 HB3 0.14 0.17 -0.19 -0.04 2.70 2.77 2xj6A1 ASN 188 H 0.15 0.20 0.15 -0.55 8.53 8.48 2xj6A1 ASN 188 HA 0.00 0.19 0.63 -0.75 4.76 4.82 2xj6A1 ASN 188 HB2 0.14 0.06 0.12 -0.04 2.88 3.15 2xj6A1 ASN 188 HB3 0.24 -0.02 0.12 -0.04 2.79 3.08 2xj6A1 ASN 188 HD21 0.05 0.07 -0.03 -0.04 7.03 7.08 2xj6A1 ASN 188 HD22 0.08 0.41 -0.01 -0.04 7.74 8.17 2xj6A1 SER 189 H 0.02 0.18 -0.48 -0.55 8.46 7.62 2xj6A1 SER 189 HA 0.01 0.06 0.27 -0.75 4.49 4.08 2xj6A1 SER 189 HB2 -0.00 0.12 0.04 -0.04 3.95 4.07 2xj6A1 SER 189 HB3 0.01 -0.01 0.01 -0.04 3.93 3.90 2xj6A1 TYR 190 H -0.10 0.19 -0.26 -0.55 8.29 7.56 2xj6A1 TYR 190 HA -0.17 0.16 0.38 -0.75 4.56 4.18 2xj6A1 TYR 190 HB2 -0.39 0.07 -0.13 -0.04 3.06 2.56 2xj6A1 TYR 190 HB3 -0.76 -0.00 0.07 -0.04 2.98 2.24 2xj6A1 TYR 190 HD2 -1.41 0.01 -0.16 -0.04 7.15 5.55 2xj6A1 TYR 190 HE2 -0.38 -0.04 -0.13 -0.04 6.85 6.26 2xj6A1 PHE 191 H -0.23 0.24 -0.21 -0.55 8.34 7.59 2xj6A1 PHE 191 HA -0.28 0.05 0.41 -0.75 4.62 4.05 2xj6A1 PHE 191 HB2 -0.08 0.11 -0.01 -0.04 3.15 3.13 2xj6A1 PHE 191 HB3 -0.06 0.08 0.03 -0.04 3.06 3.08 2xj6A1 PHE 191 HD2 -0.22 0.02 0.01 -0.04 7.28 7.05 2xj6A1 PHE 191 HE2 -1.02 0.03 -0.04 -0.04 7.38 6.31 2xj6A1 PHE 191 HZ -0.22 0.11 0.02 -0.04 7.32 7.19 2xj6A1 THR 192 H 0.03 0.29 -0.13 -0.55 8.28 7.93 2xj6A1 THR 192 HA 0.02 0.05 0.43 -0.75 4.39 4.13 2xj6A1 THR 192 HB 0.01 0.01 0.14 -0.04 4.32 4.43 2xj6A1 THR 192 HG23 0.00 -0.00 -0.09 -0.04 1.22 1.09 2xj6A1 GLU 193 H -0.06 0.59 -0.08 -0.55 8.60 8.51 2xj6A1 GLU 193 HA -0.03 0.00 0.50 -0.75 4.29 4.01 2xj6A1 GLU 193 HB2 -0.07 0.11 0.17 -0.04 2.09 2.25 2xj6A1 GLU 193 HB3 -0.03 0.02 0.02 -0.04 1.99 1.96 2xj6A1 GLU 193 HG2 -0.01 0.08 0.13 -0.04 2.34 2.49 2xj6A1 GLU 193 HG3 0.01 0.13 0.14 -0.04 2.34 2.58 2xj6A1 LEU 194 H -0.21 0.46 -0.18 -0.55 8.37 7.89 2xj6A1 LEU 194 HA -0.11 -0.00 0.39 -0.75 4.35 3.87 2xj6A1 LEU 194 HB2 -0.50 0.18 0.15 -0.04 1.64 1.42 2xj6A1 LEU 194 HB3 -0.16 0.07 0.10 -0.04 1.64 1.62 2xj6A1 LEU 194 HG -0.08 -0.03 -0.13 -0.04 1.64 1.36 2xj6A1 LEU 194 HD13 -0.11 -0.01 -0.13 -0.04 0.93 0.64 2xj6A1 LEU 194 HD23 -0.31 0.01 -0.08 -0.04 0.89 0.47 2xj6A1 LEU 195 H -0.04 0.50 -0.24 -0.55 8.37 8.05 2xj6A1 LEU 195 HA -0.01 0.01 0.46 -0.75 4.35 4.05 2xj6A1 LEU 195 HB2 -0.00 0.13 0.11 -0.04 1.64 1.84 2xj6A1 LEU 195 HB3 -0.00 -0.07 0.01 -0.04 1.64 1.53 2xj6A1 LEU 195 HG 0.02 0.13 -0.01 -0.04 1.64 1.74 2xj6A1 LEU 195 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.77 2xj6A1 LEU 195 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.76 2xj6A1 SER 196 H -0.02 0.35 -0.29 -0.55 8.46 7.95 2xj6A1 SER 196 HA -0.01 0.01 0.29 -0.75 4.49 4.02 2xj6A1 SER 196 HB2 -0.01 -0.12 0.10 -0.04 3.95 3.88 2xj6A1 SER 196 HB3 -0.01 0.09 0.11 -0.04 3.93 4.08 2xj6A1 GLY 197 H -0.02 0.27 -0.59 -0.55 8.43 7.54 2xj6A1 GLY 197 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.75 2xj6A1 GLY 197 HA3 -0.01 0.13 0.90 -0.51 4.01 4.53 2xj6A1 GLU 198 H -0.01 0.09 0.07 -0.55 8.60 8.20 2xj6A1 GLU 198 HA -0.02 0.20 0.67 -0.75 4.29 4.38 2xj6A1 GLU 198 HB2 -0.01 -0.06 0.16 -0.04 2.09 2.13 2xj6A1 GLU 198 HB3 -0.02 0.06 -0.03 -0.04 1.99 1.96 2xj6A1 GLU 198 HG2 -0.01 -0.01 -0.14 -0.04 2.34 2.14 2xj6A1 GLU 198 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.26 2xj6A1 LYS 199 H -0.02 0.29 0.06 -0.55 8.42 8.20 2xj6A1 LYS 199 HA -0.01 0.05 0.62 -0.75 4.32 4.22 2xj6A1 LYS 199 HB2 -0.01 0.02 0.02 -0.04 1.87 1.85 2xj6A1 LYS 199 HB3 -0.02 0.02 0.05 -0.04 1.79 1.80 2xj6A1 LYS 199 HG2 -0.02 0.12 -0.35 -0.04 1.46 1.17 2xj6A1 LYS 199 HG3 -0.01 -0.09 -0.01 -0.04 1.46 1.30 2xj6A1 LYS 199 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2xj6A1 LYS 199 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 2xj6A1 LYS 199 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2xj6A1 LYS 199 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.88 2xj6A1 GLU 200 H -0.02 0.10 0.14 -0.55 8.60 8.28 2xj6A1 GLU 200 HA -0.02 0.01 0.36 -0.75 4.29 3.89 2xj6A1 GLU 200 HB2 -0.01 0.01 0.16 -0.04 2.09 2.21 2xj6A1 GLU 200 HB3 -0.02 -0.00 0.11 -0.04 1.99 2.04 2xj6A1 GLU 200 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 2xj6A1 GLU 200 HG3 -0.02 0.01 -0.09 -0.04 2.34 2.20 2xj6A1 GLY 201 H -0.04 0.13 0.16 -0.55 8.43 8.14 2xj6A1 GLY 201 HA2 -0.05 -0.05 0.34 -0.51 4.01 3.74 2xj6A1 GLY 201 HA3 -0.04 0.11 0.51 -0.51 4.01 4.08 2xj6A1 LEU 202 H -0.05 0.46 -0.31 -0.55 8.37 7.93 2xj6A1 LEU 202 HA -0.10 0.30 0.76 -0.75 4.35 4.56 2xj6A1 LEU 202 HB2 -0.04 0.04 -0.01 -0.04 1.64 1.59 2xj6A1 LEU 202 HB3 -0.03 0.12 -0.07 -0.04 1.64 1.62 2xj6A1 LEU 202 HG -0.02 0.02 -0.28 -0.04 1.64 1.31 2xj6A1 LEU 202 HD13 -0.00 0.00 -0.09 -0.04 0.93 0.80 2xj6A1 LEU 202 HD23 -0.02 -0.01 -0.48 -0.04 0.89 0.35 2xj6A1 LEU 203 H -0.26 0.52 0.18 -0.55 8.37 8.26 2xj6A1 LEU 203 HA -0.21 0.06 0.52 -0.75 4.35 3.96 2xj6A1 LEU 203 HB2 -0.48 0.11 -0.26 -0.04 1.64 0.97 2xj6A1 LEU 203 HB3 -1.07 -0.00 -0.31 -0.04 1.64 0.22 2xj6A1 LEU 203 HG -0.71 -0.11 -0.42 -0.04 1.64 0.37 2xj6A1 LEU 203 HD13 -0.17 -0.02 -0.11 -0.04 0.93 0.58 2xj6A1 LEU 203 HD23 -1.14 -0.02 -0.20 -0.04 0.89 -0.51 2xj6A1 GLN 204 H -0.12 0.23 0.08 -0.55 8.47 8.12 2xj6A1 GLN 204 HA 0.12 0.09 0.51 -0.75 4.36 4.33 2xj6A1 GLN 204 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.15 2xj6A1 GLN 204 HB3 0.03 -0.02 -0.02 -0.04 2.02 1.97 2xj6A1 GLN 204 HG2 0.04 0.05 0.05 -0.04 2.40 2.50 2xj6A1 GLN 204 HG3 -0.01 0.05 -0.41 -0.04 2.39 1.97 2xj6A1 GLN 204 HE21 -0.03 0.07 -0.19 -0.04 6.97 6.78 2xj6A1 GLN 204 HE22 -0.03 0.04 -0.20 -0.04 7.69 7.46 2xj6A1 LEU 205 H 0.23 0.13 0.04 -0.55 8.37 8.22 2xj6A1 LEU 205 HA -0.23 0.19 0.63 -0.75 4.35 4.19 2xj6A1 LEU 205 HB2 0.13 -0.17 0.09 -0.04 1.64 1.65 2xj6A1 LEU 205 HB3 -0.15 0.11 0.18 -0.04 1.64 1.73 2xj6A1 LEU 205 HG 0.17 0.01 -0.01 -0.04 1.64 1.77 2xj6A1 LEU 205 HD13 0.24 0.01 -0.01 -0.04 0.93 1.13 2xj6A1 LEU 205 HD23 -0.90 0.01 -0.02 -0.04 0.89 -0.06 2xj6A1 PRO 206 HA 0.06 0.04 0.58 -0.51 4.44 4.60 2xj6A1 PRO 206 HB2 0.08 0.15 0.08 -0.04 2.28 2.56 2xj6A1 PRO 206 HB3 0.07 0.00 0.08 -0.04 2.02 2.13 2xj6A1 PRO 206 HG2 0.14 0.00 0.14 -0.04 2.03 2.27 2xj6A1 PRO 206 HG3 0.09 0.04 0.11 -0.04 2.03 2.23 2xj6A1 PRO 206 HD2 -0.08 0.25 0.24 -0.04 3.68 4.05 2xj6A1 PRO 206 HD3 -0.03 0.12 0.24 -0.04 3.65 3.94 2xj6A1 SER 207 H 0.07 0.37 -0.06 -0.55 8.46 8.29 2xj6A1 SER 207 HA 0.12 0.14 0.41 -0.75 4.49 4.40 2xj6A1 SER 207 HB2 0.14 -0.03 -0.08 -0.04 3.95 3.95 2xj6A1 SER 207 HB3 0.16 0.08 -0.02 -0.04 3.93 4.12 2xj6A1 ASP 208 H 0.13 0.14 -0.36 -0.55 8.40 7.77 2xj6A1 ASP 208 HA 0.14 0.08 0.46 -0.75 4.63 4.56 2xj6A1 ASP 208 HB2 0.15 0.10 0.10 -0.04 2.71 3.02 2xj6A1 ASP 208 HB3 0.10 0.07 -0.01 -0.04 2.70 2.81 2xj6A1 LYS 209 H 0.07 0.50 -0.09 -0.55 8.42 8.35 2xj6A1 LYS 209 HA 0.03 0.07 0.36 -0.75 4.32 4.03 2xj6A1 LYS 209 HB2 0.05 0.15 0.15 -0.04 1.87 2.18 2xj6A1 LYS 209 HB3 0.04 -0.05 -0.00 -0.04 1.79 1.73 2xj6A1 LYS 209 HG2 0.02 0.02 -0.00 -0.04 1.46 1.45 2xj6A1 LYS 209 HG3 0.04 0.07 -0.06 -0.04 1.46 1.47 2xj6A1 LYS 209 HD2 0.04 -0.03 -0.04 -0.04 1.69 1.62 2xj6A1 LYS 209 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 2xj6A1 LYS 209 HE2 0.02 0.00 -0.07 -0.04 2.99 2.90 2xj6A1 LYS 209 HE3 0.03 0.08 -0.15 -0.04 2.99 2.91 2xj6A1 ALA 210 H 0.08 0.45 -0.41 -0.55 8.40 7.97 2xj6A1 ALA 210 HA 0.10 -0.01 0.37 -0.75 4.34 4.04 2xj6A1 ALA 210 HB3 0.13 0.03 0.07 -0.04 1.41 1.60 2xj6A1 LEU 211 H 0.08 0.52 -0.42 -0.55 8.37 8.01 2xj6A1 LEU 211 HA 0.28 -0.10 0.43 -0.75 4.35 4.20 2xj6A1 LEU 211 HB2 0.06 0.20 0.03 -0.04 1.64 1.89 2xj6A1 LEU 211 HB3 0.09 -0.08 -0.01 -0.04 1.64 1.59 2xj6A1 LEU 211 HG 0.01 0.18 0.14 -0.04 1.64 1.93 2xj6A1 LEU 211 HD13 0.07 -0.01 0.01 -0.04 0.93 0.97 2xj6A1 LEU 211 HD23 -0.37 -0.05 -0.06 -0.04 0.89 0.37 2xj6A1 LEU 212 H 0.07 0.55 -0.33 -0.55 8.37 8.12 2xj6A1 LEU 212 HA 0.05 0.05 0.39 -0.75 4.35 4.09 2xj6A1 LEU 212 HB2 0.03 0.13 0.11 -0.04 1.64 1.87 2xj6A1 LEU 212 HB3 0.02 -0.03 0.03 -0.04 1.64 1.62 2xj6A1 LEU 212 HG 0.01 -0.04 -0.05 -0.04 1.64 1.52 2xj6A1 LEU 212 HD13 -0.00 0.04 -0.01 -0.04 0.93 0.92 2xj6A1 LEU 212 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.71 2xj6A1 SER 213 H 0.08 0.22 -0.23 -0.55 8.46 7.99 2xj6A1 SER 213 HA 0.03 0.19 0.62 -0.75 4.49 4.58 2xj6A1 SER 213 HB2 0.03 -0.04 0.10 -0.04 3.95 4.00 2xj6A1 SER 213 HB3 0.04 0.03 0.02 -0.04 3.93 3.97 2xj6A1 ASP 214 H 0.10 0.28 -0.21 -0.55 8.40 8.03 2xj6A1 ASP 214 HA -0.04 0.18 0.72 -0.75 4.63 4.73 2xj6A1 ASP 214 HB2 0.04 0.04 0.12 -0.04 2.71 2.87 2xj6A1 ASP 214 HB3 0.05 0.00 0.19 -0.04 2.70 2.90 2xj6A1 PRO 215 HA -0.03 0.16 0.38 -0.51 4.44 4.44 2xj6A1 PRO 215 HB2 -0.06 0.02 -0.02 -0.04 2.28 2.19 2xj6A1 PRO 215 HB3 -0.04 0.07 0.12 -0.04 2.02 2.13 2xj6A1 PRO 215 HG2 -0.08 -0.01 0.09 -0.04 2.03 1.99 2xj6A1 PRO 215 HG3 -0.04 0.08 0.11 -0.04 2.03 2.14 2xj6A1 PRO 215 HD2 -0.11 -0.01 0.26 -0.04 3.68 3.78 2xj6A1 PRO 215 HD3 -0.04 0.31 0.30 -0.04 3.65 4.17 2xj6A1 VAL 216 H -0.22 -0.00 -0.22 -0.55 8.24 7.24 2xj6A1 VAL 216 HA -0.06 0.23 0.80 -0.75 4.13 4.34 2xj6A1 VAL 216 HB -0.37 -0.06 0.04 -0.04 2.12 1.69 2xj6A1 VAL 216 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 2xj6A1 VAL 216 HG23 -0.11 0.01 -0.02 -0.04 0.95 0.78 2xj6A1 PHE 217 H -0.28 -0.03 -0.07 -0.55 8.34 7.41 2xj6A1 PHE 217 HA -0.02 0.03 0.42 -0.75 4.62 4.29 2xj6A1 PHE 217 HB2 0.01 0.17 0.17 -0.04 3.15 3.46 2xj6A1 PHE 217 HB3 0.02 0.00 0.10 -0.04 3.06 3.14 2xj6A1 PHE 217 HD2 0.01 0.05 -0.07 -0.04 7.28 7.23 2xj6A1 PHE 217 HE2 0.01 -0.07 0.01 -0.04 7.38 7.29 2xj6A1 PHE 217 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 2xj6A1 ARG 218 H 0.06 0.55 -0.16 -0.55 8.46 8.35 2xj6A1 ARG 218 HA 0.06 0.04 0.30 -0.75 4.34 3.99 2xj6A1 ARG 218 HB2 0.04 0.19 0.02 -0.04 1.90 2.11 2xj6A1 ARG 218 HB3 0.01 0.01 0.02 -0.04 1.80 1.80 2xj6A1 ARG 218 HG2 0.01 0.07 -0.00 -0.04 1.67 1.70 2xj6A1 ARG 218 HG3 -0.00 -0.08 -0.23 -0.04 1.67 1.31 2xj6A1 ARG 218 HD2 0.01 -0.21 0.10 -0.04 3.22 3.07 2xj6A1 ARG 218 HD3 0.03 0.05 0.07 -0.04 3.22 3.33 2xj6A1 PRO 219 HA -0.05 0.04 0.44 -0.51 4.44 4.35 2xj6A1 PRO 219 HB2 -0.05 0.03 -0.04 -0.04 2.28 2.17 2xj6A1 PRO 219 HB3 -0.05 -0.01 0.06 -0.04 2.02 1.98 2xj6A1 PRO 219 HG2 -0.03 0.07 0.11 -0.04 2.03 2.14 2xj6A1 PRO 219 HG3 -0.03 0.00 0.07 -0.04 2.03 2.04 2xj6A1 PRO 219 HD2 -0.00 0.07 -0.57 -0.04 3.68 3.13 2xj6A1 PRO 219 HD3 -0.01 0.13 -0.01 -0.04 3.65 3.72 2xj6A1 LEU 220 H -0.06 0.35 -0.46 -0.55 8.37 7.66 2xj6A1 LEU 220 HA -0.45 -0.00 0.50 -0.75 4.35 3.65 2xj6A1 LEU 220 HB2 -0.03 0.23 0.18 -0.04 1.64 1.98 2xj6A1 LEU 220 HB3 -0.29 -0.06 0.00 -0.04 1.64 1.25 2xj6A1 LEU 220 HG -0.06 0.07 -0.02 -0.04 1.64 1.59 2xj6A1 LEU 220 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.89 2xj6A1 LEU 220 HD23 -0.16 -0.01 -0.02 -0.04 0.89 0.66 2xj6A1 VAL 221 H -0.06 0.55 0.04 -0.55 8.24 8.21 2xj6A1 VAL 221 HA -0.15 -0.03 0.43 -0.75 4.13 3.64 2xj6A1 VAL 221 HB 0.02 0.17 0.10 -0.04 2.12 2.37 2xj6A1 VAL 221 HG13 0.13 -0.02 -0.13 -0.04 0.97 0.92 2xj6A1 VAL 221 HG23 0.15 0.03 -0.05 -0.04 0.95 1.04 2xj6A1 ASP 222 H -0.10 0.52 -0.31 -0.55 8.40 7.96 2xj6A1 ASP 222 HA -0.04 0.03 0.33 -0.75 4.63 4.19 2xj6A1 ASP 222 HB2 -0.07 0.08 0.14 -0.04 2.71 2.82 2xj6A1 ASP 222 HB3 -0.05 -0.04 -0.02 -0.04 2.70 2.55 2xj6A1 LYS 223 H -0.21 0.65 -0.03 -0.55 8.42 8.27 2xj6A1 LYS 223 HA -0.09 -0.01 0.43 -0.75 4.32 3.90 2xj6A1 LYS 223 HB2 -0.15 0.01 0.13 -0.04 1.87 1.81 2xj6A1 LYS 223 HB3 -0.41 0.09 0.22 -0.04 1.79 1.65 2xj6A1 LYS 223 HG2 -0.07 -0.02 -0.25 -0.04 1.46 1.08 2xj6A1 LYS 223 HG3 -0.04 -0.05 0.01 -0.04 1.46 1.33 2xj6A1 LYS 223 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.57 2xj6A1 LYS 223 HD3 -0.12 0.02 -0.02 -0.04 1.68 1.53 2xj6A1 LYS 223 HE2 -0.37 0.02 -0.03 -0.04 2.99 2.57 2xj6A1 LYS 223 HE3 0.11 -0.02 -0.12 -0.04 2.99 2.93 2xj6A1 TYR 224 H -0.50 0.72 -0.16 -0.55 8.29 7.80 2xj6A1 TYR 224 HA -0.11 0.00 0.33 -0.75 4.56 4.03 2xj6A1 TYR 224 HB2 -1.27 0.10 0.08 -0.04 3.06 1.93 2xj6A1 TYR 224 HB3 -0.87 -0.09 0.04 -0.04 2.98 2.01 2xj6A1 TYR 224 HD2 -0.60 -0.02 -0.21 -0.04 7.15 6.28 2xj6A1 TYR 224 HE2 -0.00 -0.04 -0.22 -0.04 6.85 6.55 2xj6A1 ALA 225 H -0.07 0.59 -0.22 -0.55 8.40 8.15 2xj6A1 ALA 225 HA 0.08 -0.03 0.36 -0.75 4.34 4.00 2xj6A1 ALA 225 HB3 0.04 0.01 -0.03 -0.04 1.41 1.38 2xj6A1 ALA 226 H -0.01 0.48 -0.28 -0.55 8.40 8.05 2xj6A1 ALA 226 HA 0.01 0.08 0.69 -0.75 4.34 4.37 2xj6A1 ALA 226 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 2xj6A1 ASP 227 H 0.05 0.41 -0.28 -0.55 8.40 8.03 2xj6A1 ASP 227 HA 0.02 0.10 0.90 -0.75 4.63 4.89 2xj6A1 ASP 227 HB2 0.02 0.08 -0.18 -0.04 2.71 2.59 2xj6A1 ASP 227 HB3 0.06 0.09 0.16 -0.04 2.70 2.97 2xj6A1 GLU 228 H 0.01 0.25 0.10 -0.55 8.60 8.41 2xj6A1 GLU 228 HA 0.16 0.13 0.40 -0.75 4.29 4.23 2xj6A1 GLU 228 HB2 -0.00 0.06 0.15 -0.04 2.09 2.25 2xj6A1 GLU 228 HB3 -0.12 0.01 0.13 -0.04 1.99 1.97 2xj6A1 GLU 228 HG2 -0.74 0.04 -0.10 -0.04 2.34 1.50 2xj6A1 GLU 228 HG3 0.03 -0.04 0.09 -0.04 2.34 2.38 2xj6A1 ASP 229 H -0.04 0.11 -0.17 -0.55 8.40 7.76 2xj6A1 ASP 229 HA -0.10 0.12 0.47 -0.75 4.63 4.36 2xj6A1 ASP 229 HB2 0.00 -0.03 0.05 -0.04 2.71 2.70 2xj6A1 ASP 229 HB3 0.01 0.04 -0.03 -0.04 2.70 2.68 2xj6A1 ALA 230 H 0.08 0.17 -0.24 -0.55 8.40 7.86 2xj6A1 ALA 230 HA 0.11 0.04 0.44 -0.75 4.34 4.17 2xj6A1 ALA 230 HB3 0.15 0.06 0.04 -0.04 1.41 1.62 2xj6A1 PHE 231 H 0.27 0.44 -0.15 -0.55 8.34 8.35 2xj6A1 PHE 231 HA -0.56 -0.00 0.45 -0.75 4.62 3.75 2xj6A1 PHE 231 HB2 -0.10 0.01 0.13 -0.04 3.15 3.15 2xj6A1 PHE 231 HB3 0.09 0.11 0.19 -0.04 3.06 3.40 2xj6A1 PHE 231 HD2 -0.29 -0.06 -0.04 -0.04 7.28 6.85 2xj6A1 PHE 231 HE2 0.00 0.16 -0.07 -0.04 7.38 7.43 2xj6A1 PHE 231 HZ -0.30 0.08 -0.14 -0.04 7.32 6.91 2xj6A1 PHE 232 H 0.21 0.63 -0.09 -0.55 8.34 8.55 2xj6A1 PHE 232 HA -0.39 0.02 0.33 -0.75 4.62 3.83 2xj6A1 PHE 232 HB2 -0.04 0.06 0.21 -0.04 3.15 3.34 2xj6A1 PHE 232 HB3 -0.08 -0.04 -0.01 -0.04 3.06 2.89 2xj6A1 PHE 232 HD2 -0.13 -0.08 -0.07 -0.04 7.28 6.97 2xj6A1 PHE 232 HE2 0.15 0.04 -0.08 -0.04 7.38 7.44 2xj6A1 PHE 232 HZ 0.16 0.36 0.05 -0.04 7.32 7.85 2xj6A1 ALA 233 H 0.10 0.57 -0.15 -0.55 8.40 8.37 2xj6A1 ALA 233 HA 0.03 0.03 0.44 -0.75 4.34 4.09 2xj6A1 ALA 233 HB3 0.06 0.02 0.09 -0.04 1.41 1.53 2xj6A1 ASP 234 H 0.05 0.59 -0.13 -0.55 8.40 8.36 2xj6A1 ASP 234 HA 0.04 -0.00 0.34 -0.75 4.63 4.26 2xj6A1 ASP 234 HB2 0.06 0.14 0.16 -0.04 2.71 3.03 2xj6A1 ASP 234 HB3 0.15 -0.09 -0.01 -0.04 2.70 2.71 2xj6A1 TYR 235 H -0.10 0.79 -0.06 -0.55 8.29 8.36 2xj6A1 TYR 235 HA -0.09 -0.05 0.36 -0.75 4.56 4.03 2xj6A1 TYR 235 HB2 -0.76 0.02 0.00 -0.04 3.06 2.29 2xj6A1 TYR 235 HB3 -0.51 0.07 0.06 -0.04 2.98 2.55 2xj6A1 TYR 235 HD2 -0.14 0.10 -0.23 -0.04 7.15 6.84 2xj6A1 TYR 235 HE2 -0.06 0.02 -0.06 -0.04 6.85 6.71 2xj6A1 ALA 236 H -0.07 0.69 -0.12 -0.55 8.40 8.35 2xj6A1 ALA 236 HA -0.20 -0.00 0.31 -0.75 4.34 3.69 2xj6A1 ALA 236 HB3 -0.09 0.03 0.02 -0.04 1.41 1.33 2xj6A1 GLU 237 H -0.07 0.47 -0.24 -0.55 8.60 8.21 2xj6A1 GLU 237 HA -0.03 0.04 0.52 -0.75 4.29 4.07 2xj6A1 GLU 237 HB2 -0.01 0.09 0.13 -0.04 2.09 2.26 2xj6A1 GLU 237 HB3 -0.02 0.10 0.13 -0.04 1.99 2.16 2xj6A1 GLU 237 HG2 0.00 -0.04 -0.12 -0.04 2.34 2.14 2xj6A1 GLU 237 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 2xj6A1 ALA 238 H -0.13 0.51 -0.15 -0.55 8.40 8.09 2xj6A1 ALA 238 HA -0.04 -0.04 0.35 -0.75 4.34 3.85 2xj6A1 ALA 238 HB3 -0.13 0.00 0.12 -0.04 1.41 1.36 2xj6A1 HIS 239 H -0.34 0.72 -0.04 -0.55 8.41 8.20 2xj6A1 HIS 239 HA -0.20 -0.02 0.42 -0.75 4.63 4.08 2xj6A1 HIS 239 HB2 -0.95 0.00 0.05 -0.04 3.26 2.32 2xj6A1 HIS 239 HB3 -0.38 0.07 0.05 -0.04 3.20 2.90 2xj6A1 HIS 239 HD2 -0.03 -0.02 -0.24 -0.04 6.97 6.63 2xj6A1 HIS 239 HE1 0.03 0.11 -0.22 -0.04 7.75 7.63 2xj6A1 GLN 240 H -0.04 0.52 -0.19 -0.55 8.47 8.21 2xj6A1 GLN 240 HA 0.08 0.06 0.43 -0.75 4.36 4.17 2xj6A1 GLN 240 HB2 -0.01 0.06 0.15 -0.04 2.15 2.32 2xj6A1 GLN 240 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 2xj6A1 GLN 240 HG2 0.11 -0.03 -0.22 -0.04 2.40 2.22 2xj6A1 GLN 240 HG3 0.07 0.12 -0.01 -0.04 2.39 2.54 2xj6A1 GLN 240 HE21 0.24 -0.06 -0.09 -0.04 6.97 7.02 2xj6A1 GLN 240 HE22 0.25 -0.00 -0.13 -0.04 7.69 7.76 2xj6A1 LYS 241 H 0.01 0.48 -0.19 -0.55 8.42 8.16 2xj6A1 LYS 241 HA 0.04 0.04 0.28 -0.75 4.32 3.92 2xj6A1 LYS 241 HB2 0.02 0.03 0.15 -0.04 1.87 2.03 2xj6A1 LYS 241 HB3 0.03 -0.03 -0.02 -0.04 1.79 1.73 2xj6A1 LYS 241 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 2xj6A1 LYS 241 HG3 0.01 0.25 0.06 -0.04 1.46 1.75 2xj6A1 LYS 241 HD2 0.03 0.04 -0.00 -0.04 1.69 1.71 2xj6A1 LYS 241 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2xj6A1 LYS 241 HE2 0.02 -0.03 -0.07 -0.04 2.99 2.87 2xj6A1 LYS 241 HE3 0.03 -0.01 0.01 -0.04 2.99 2.97 2xj6A1 LEU 242 H 0.02 0.71 -0.04 -0.55 8.37 8.51 2xj6A1 LEU 242 HA 0.07 -0.02 0.41 -0.75 4.35 4.06 2xj6A1 LEU 242 HB2 0.04 -0.05 0.08 -0.04 1.64 1.68 2xj6A1 LEU 242 HB3 -0.02 0.10 0.19 -0.04 1.64 1.87 2xj6A1 LEU 242 HG 0.11 0.04 -0.27 -0.04 1.64 1.47 2xj6A1 LEU 242 HD13 0.30 -0.01 -0.06 -0.04 0.93 1.12 2xj6A1 LEU 242 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.85 2xj6A1 SER 243 H 0.10 0.73 -0.09 -0.55 8.46 8.65 2xj6A1 SER 243 HA 0.05 -0.06 0.36 -0.75 4.49 4.08 2xj6A1 SER 243 HB2 0.15 -0.13 0.12 -0.04 3.95 4.04 2xj6A1 SER 243 HB3 0.24 -0.00 0.10 -0.04 3.93 4.22 2xj6A1 GLU 244 H 0.06 0.36 -0.69 -0.55 8.60 7.78 2xj6A1 GLU 244 HA 0.20 0.12 0.89 -0.75 4.29 4.74 2xj6A1 GLU 244 HB2 0.11 0.05 0.01 -0.04 2.09 2.21 2xj6A1 GLU 244 HB3 0.21 -0.02 0.08 -0.04 1.99 2.22 2xj6A1 GLU 244 HG2 0.35 -0.04 -0.14 -0.04 2.34 2.46 2xj6A1 GLU 244 HG3 0.16 0.14 -0.20 -0.04 2.34 2.40 2xj6A1 LEU 245 H -0.05 0.49 -0.04 -0.55 8.37 8.22 2xj6A1 LEU 245 HA -0.26 -0.03 0.48 -0.75 4.35 3.79 2xj6A1 LEU 245 HB2 -0.17 0.04 0.19 -0.04 1.64 1.67 2xj6A1 LEU 245 HB3 -0.73 -0.10 0.02 -0.04 1.64 0.80 2xj6A1 LEU 245 HG -0.00 0.23 0.23 -0.04 1.64 2.06 2xj6A1 LEU 245 HD13 0.15 -0.02 0.00 -0.04 0.93 1.02 2xj6A1 LEU 245 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.82 2xj6A1 GLY 246 H -0.56 0.05 0.16 -0.55 8.43 7.53 2xj6A1 GLY 246 HA2 -0.14 -0.45 0.32 -0.51 4.01 3.23 2xj6A1 GLY 246 HA3 -0.11 0.24 0.34 -0.51 4.01 3.97 2xj6A1 PHE 247 H 0.09 0.65 -0.59 -0.55 8.34 7.94 2xj6A1 PHE 247 HA 0.17 0.04 0.78 -0.75 4.62 4.86 2xj6A1 PHE 247 HB2 0.10 0.04 -0.18 -0.04 3.15 3.08 2xj6A1 PHE 247 HB3 -0.01 0.16 -0.09 -0.04 3.06 3.08 2xj6A1 PHE 247 HD2 0.10 -0.01 -0.04 -0.04 7.28 7.29 2xj6A1 PHE 247 HE2 0.04 0.06 -0.23 -0.04 7.38 7.21 2xj6A1 PHE 247 HZ 0.04 0.25 -0.37 -0.04 7.32 7.19 2xj6A1 ALA 248 H -0.15 0.14 0.11 -0.55 8.40 7.96 2xj6A1 ALA 248 HA -0.39 0.10 0.33 -0.75 4.34 3.62 2xj6A1 ALA 248 HB3 -1.04 0.05 -0.22 -0.04 1.41 0.16 2xj6A1 ASP 249 H -0.13 -0.06 -0.40 -0.55 8.40 7.27 2xj6A1 ASP 249 HA -0.07 -0.14 0.25 -0.75 4.63 3.92 2xj6A1 ASP 249 HB2 -0.20 0.46 0.79 -0.04 2.71 3.73 2xj6A1 ASP 249 HB3 -0.10 -0.01 0.11 -0.04 2.70 2.66 2xj6A1 ALA 250 H 0.00 0.08 -0.14 -0.55 8.40 7.80 2xj6A1 ALA 250 HA 0.03 0.14 -0.01 -0.75 4.34 3.74 2xj6A1 ALA 250 HB3 -0.11 0.04 0.17 -0.04 1.41 1.47