============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 11 1.000 46.694 11.249 12.005 -99.200 -91.000 TYR 15 0.840 41.018 6.454 20.852 -99.200 -91.000 PHE 21 1.000 33.000 0.544 18.087 -99.200 -91.000 HIS 27 0.900 42.106 -1.887 21.397 -99.200 -91.000 HIS 31 0.900 41.607 8.890 12.995 -99.200 -91.000 HIS 37 0.900 49.669 20.665 -0.017 -99.200 -91.000 PHE 53 1.000 35.147 -0.512 13.421 -99.200 -91.000 TYR 55 0.840 31.561 4.773 6.977 -99.200 -91.000 TYR 69 0.840 41.834 4.481 -8.840 -99.200 -91.000 PHE 70 1.000 38.422 9.470 -4.525 -99.200 -91.000 HIS 86 0.900 28.689 15.501 -4.949 -99.200 -91.000 TRP 107 1.040 33.063 22.797 1.704 -99.200 -91.000 TRP6 107 1.020 31.620 24.670 1.694 -99.200 -91.000 TYR 125 0.840 19.568 28.764 13.614 -99.200 -91.000 HIS 133 0.900 32.390 10.907 26.051 -99.200 -91.000 PHE 137 1.000 29.562 -2.811 23.906 -99.200 -91.000 TYR 154 0.840 36.096 17.115 29.751 -99.200 -91.000 PHE 159 1.000 27.179 11.545 29.742 -99.200 -91.000 PHE 182 1.000 24.979 11.018 35.915 -99.200 -91.000 TYR 189 0.840 21.763 9.991 21.729 -99.200 -91.000 TRP 196 1.040 21.152 -6.034 22.077 -99.200 -91.000 TRP6 196 1.020 20.247 -4.069 23.032 -99.200 -91.000 PHE 215 1.000 17.115 11.381 18.889 -99.200 -91.000 PHE 239 1.000 16.340 1.693 14.775 -99.200 -91.000 PHE 272 1.000 32.898 20.677 6.414 -99.200 -91.000 HIS 279 0.900 19.901 20.824 6.790 -99.200 -91.000 HIS 280 0.900 19.979 21.897 2.200 -99.200 -91.000 PHE 307 1.000 26.400 19.899 7.659 -99.200 -91.000 PHE 311 1.000 22.892 23.741 7.013 -99.200 -91.000 HIS 317 0.900 17.801 16.952 17.318 -99.200 -91.000 PHE 324 1.000 37.945 16.371 21.700 -99.200 -91.000 HIS 344 0.900 31.335 28.557 22.554 -99.200 -91.000 HIS 362 0.900 56.147 11.227 18.766 -99.200 -91.000 TYR 363 0.840 51.644 11.336 18.219 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dg6A1 MET 1 HA -0.01 -0.06 0.14 -0.75 4.52 3.84 3dg6A1 MET 1 HB2 -0.03 -0.04 0.09 -0.04 2.15 2.13 3dg6A1 MET 1 HB3 -0.03 -0.10 0.16 -0.04 2.03 2.02 3dg6A1 MET 1 HG2 -0.02 0.02 0.04 -0.04 2.63 2.63 3dg6A1 MET 1 HG3 -0.02 0.06 0.03 -0.04 2.56 2.59 3dg6A1 MET 1 HE3 -0.03 -0.00 -0.02 -0.04 2.10 2.00 3dg6A1 LYS 2 H -0.00 0.12 0.14 -0.55 8.42 8.13 3dg6A1 LYS 2 HA -0.01 0.19 0.75 -0.75 4.32 4.49 3dg6A1 LYS 2 HB2 -0.00 0.01 0.02 -0.04 1.87 1.85 3dg6A1 LYS 2 HB3 0.00 -0.09 0.06 -0.04 1.79 1.72 3dg6A1 LYS 2 HG2 0.00 0.06 -0.20 -0.04 1.46 1.29 3dg6A1 LYS 2 HG3 -0.00 0.15 -0.25 -0.04 1.46 1.32 3dg6A1 LYS 2 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 3dg6A1 LYS 2 HD3 0.00 -0.06 -0.04 -0.04 1.68 1.54 3dg6A1 LYS 2 HE2 0.00 -0.04 0.06 -0.04 2.99 2.98 3dg6A1 LYS 2 HE3 0.00 0.32 0.13 -0.04 2.99 3.40 3dg6A1 ILE 3 H 0.00 0.81 0.25 -0.55 8.25 8.77 3dg6A1 ILE 3 HA 0.03 0.14 0.62 -0.75 4.18 4.21 3dg6A1 ILE 3 HB 0.02 0.00 0.18 -0.04 1.89 2.05 3dg6A1 ILE 3 HG12 0.01 -0.06 -0.14 -0.04 1.49 1.27 3dg6A1 ILE 3 HG13 -0.00 0.12 -0.08 -0.04 1.21 1.21 3dg6A1 ILE 3 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.72 3dg6A1 ILE 3 HD13 0.00 -0.00 -0.14 -0.04 0.88 0.70 3dg6A1 VAL 4 H 0.05 0.66 0.41 -0.55 8.24 8.81 3dg6A1 VAL 4 HA 0.02 0.16 0.85 -0.75 4.13 4.41 3dg6A1 VAL 4 HB 0.04 0.01 -0.12 -0.04 2.12 2.01 3dg6A1 VAL 4 HG13 -0.00 -0.00 -0.05 -0.04 0.97 0.88 3dg6A1 VAL 4 HG23 0.02 0.02 -0.16 -0.04 0.95 0.78 3dg6A1 ALA 5 H 0.08 0.32 0.25 -0.55 8.40 8.50 3dg6A1 ALA 5 HA 0.02 0.15 0.49 -0.75 4.34 4.24 3dg6A1 ALA 5 HB3 -0.09 0.03 -0.08 -0.04 1.41 1.23 3dg6A1 ILE 6 H 0.05 0.31 0.12 -0.55 8.25 8.17 3dg6A1 ILE 6 HA 0.15 0.33 1.03 -0.75 4.18 4.94 3dg6A1 ILE 6 HB 0.07 -0.02 0.11 -0.04 1.89 2.01 3dg6A1 ILE 6 HG12 0.07 0.02 -0.02 -0.04 1.49 1.52 3dg6A1 ILE 6 HG13 0.06 -0.09 -0.51 -0.04 1.21 0.64 3dg6A1 ILE 6 HG23 0.08 -0.01 -0.18 -0.04 0.93 0.78 3dg6A1 ILE 6 HD13 0.05 0.01 -0.14 -0.04 0.88 0.77 3dg6A1 GLY 7 H 0.16 0.56 0.31 -0.55 8.43 8.92 3dg6A1 GLY 7 HA2 0.07 0.22 0.95 -0.51 4.01 4.73 3dg6A1 GLY 7 HA3 0.11 0.02 0.30 -0.51 4.01 3.92 3dg6A1 ALA 8 H 0.07 0.26 0.11 -0.55 8.40 8.29 3dg6A1 ALA 8 HA 0.09 0.24 0.84 -0.75 4.34 4.75 3dg6A1 ALA 8 HB3 0.07 -0.00 0.00 -0.04 1.41 1.43 3dg6A1 ILE 9 H 0.12 0.74 0.20 -0.55 8.25 8.77 3dg6A1 ILE 9 HA 0.09 0.27 1.05 -0.75 4.18 4.83 3dg6A1 ILE 9 HB 0.13 -0.07 0.14 -0.04 1.89 2.05 3dg6A1 ILE 9 HG12 0.08 0.01 -0.06 -0.04 1.49 1.48 3dg6A1 ILE 9 HG13 0.07 0.09 -0.11 -0.04 1.21 1.22 3dg6A1 ILE 9 HG23 0.12 0.02 -0.12 -0.04 0.93 0.91 3dg6A1 ILE 9 HD13 0.09 -0.07 -0.26 -0.04 0.88 0.60 3dg6A1 PRO 10 HA 0.05 0.22 0.77 -0.51 4.44 4.97 3dg6A1 PRO 10 HB2 0.03 0.06 -0.02 -0.04 2.28 2.30 3dg6A1 PRO 10 HB3 0.03 -0.01 0.04 -0.04 2.02 2.04 3dg6A1 PRO 10 HG2 0.06 -0.12 -0.01 -0.04 2.03 1.92 3dg6A1 PRO 10 HG3 0.04 0.08 -0.00 -0.04 2.03 2.11 3dg6A1 PRO 10 HD2 0.07 0.09 0.29 -0.04 3.68 4.10 3dg6A1 PRO 10 HD3 0.06 0.22 0.15 -0.04 3.65 4.04 3dg6A1 PHE 11 H -0.20 0.68 0.36 -0.55 8.34 8.63 3dg6A1 PHE 11 HA 0.06 0.19 0.72 -0.75 4.62 4.83 3dg6A1 PHE 11 HB2 0.10 0.07 -0.27 -0.04 3.15 3.01 3dg6A1 PHE 11 HB3 0.07 0.01 -0.29 -0.04 3.06 2.81 3dg6A1 PHE 11 HD2 0.02 0.12 -0.25 -0.04 7.28 7.12 3dg6A1 PHE 11 HE2 -0.01 -0.04 -0.24 -0.04 7.38 7.05 3dg6A1 PHE 11 HZ 0.12 -0.14 -0.13 -0.04 7.32 7.12 3dg6A1 SER 12 H 0.28 0.75 0.22 -0.55 8.46 9.16 3dg6A1 SER 12 HA -0.06 0.28 0.93 -0.75 4.49 4.88 3dg6A1 SER 12 HB2 0.02 -0.03 -0.18 -0.04 3.95 3.72 3dg6A1 SER 12 HB3 0.09 0.09 0.04 -0.04 3.93 4.11 3dg6A1 ILE 13 H -0.02 0.29 0.13 -0.55 8.25 8.10 3dg6A1 ILE 13 HA -0.11 0.30 0.92 -0.75 4.18 4.53 3dg6A1 ILE 13 HB -0.11 -0.13 0.14 -0.04 1.89 1.75 3dg6A1 ILE 13 HG12 -1.23 0.16 -0.17 -0.04 1.49 0.21 3dg6A1 ILE 13 HG13 0.05 -0.08 -0.40 -0.04 1.21 0.74 3dg6A1 ILE 13 HG23 -0.32 0.10 -0.10 -0.04 0.93 0.57 3dg6A1 ILE 13 HD13 -0.25 -0.03 -0.23 -0.04 0.88 0.33 3dg6A1 PRO 14 HA 0.13 0.05 0.60 -0.51 4.44 4.71 3dg6A1 PRO 14 HB2 0.09 0.03 0.00 -0.04 2.28 2.36 3dg6A1 PRO 14 HB3 0.10 0.10 0.11 -0.04 2.02 2.29 3dg6A1 PRO 14 HG2 0.13 0.07 0.05 -0.04 2.03 2.25 3dg6A1 PRO 14 HG3 0.11 0.02 0.01 -0.04 2.03 2.13 3dg6A1 PRO 14 HD2 0.13 0.10 0.18 -0.04 3.68 4.05 3dg6A1 PRO 14 HD3 0.16 0.25 0.14 -0.04 3.65 4.16 3dg6A1 TYR 15 H 0.27 0.54 0.31 -0.55 8.29 8.85 3dg6A1 TYR 15 HA 0.02 0.00 0.78 -0.75 4.56 4.61 3dg6A1 TYR 15 HB2 0.03 0.12 -0.16 -0.04 3.06 3.01 3dg6A1 TYR 15 HB3 0.02 0.04 -0.39 -0.04 2.98 2.61 3dg6A1 TYR 15 HD2 0.01 0.11 -0.18 -0.04 7.15 7.05 3dg6A1 TYR 15 HE2 0.01 -0.04 -0.16 -0.04 6.85 6.62 3dg6A1 THR 16 H -0.02 0.65 0.25 -0.55 8.28 8.60 3dg6A1 THR 16 HA 0.06 0.02 0.43 -0.75 4.39 4.15 3dg6A1 THR 16 HB 0.03 0.04 0.08 -0.04 4.32 4.43 3dg6A1 THR 16 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.16 3dg6A1 LYS 17 H 0.15 0.27 -0.05 -0.55 8.42 8.24 3dg6A1 LYS 17 HA 0.09 0.16 0.67 -0.75 4.32 4.49 3dg6A1 LYS 17 HB2 0.07 0.04 0.01 -0.04 1.87 1.95 3dg6A1 LYS 17 HB3 0.07 0.04 -0.09 -0.04 1.79 1.77 3dg6A1 LYS 17 HG2 0.09 -0.04 0.05 -0.04 1.46 1.52 3dg6A1 LYS 17 HG3 0.11 -0.01 0.01 -0.04 1.46 1.53 3dg6A1 LYS 17 HD2 0.06 0.01 -0.06 -0.04 1.69 1.67 3dg6A1 LYS 17 HD3 0.07 -0.02 -0.03 -0.04 1.68 1.65 3dg6A1 LYS 17 HE2 0.06 0.03 -0.03 -0.04 2.99 3.00 3dg6A1 LYS 17 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.95 3dg6A1 PRO 18 HA -0.17 0.15 0.58 -0.51 4.44 4.49 3dg6A1 PRO 18 HB2 -0.56 -0.03 -0.13 -0.04 2.28 1.51 3dg6A1 PRO 18 HB3 -0.34 -0.02 0.08 -0.04 2.02 1.70 3dg6A1 PRO 18 HG2 -0.03 0.01 0.03 -0.04 2.03 1.99 3dg6A1 PRO 18 HG3 0.09 0.02 0.03 -0.04 2.03 2.13 3dg6A1 PRO 18 HD2 0.06 0.10 0.20 -0.04 3.68 3.99 3dg6A1 PRO 18 HD3 0.11 0.18 0.11 -0.04 3.65 4.00 3dg6A1 LEU 19 H -0.32 0.41 0.32 -0.55 8.37 8.24 3dg6A1 LEU 19 HA -0.04 0.16 0.84 -0.75 4.35 4.55 3dg6A1 LEU 19 HB2 -0.01 0.08 0.10 -0.04 1.64 1.77 3dg6A1 LEU 19 HB3 -0.07 -0.09 0.20 -0.04 1.64 1.64 3dg6A1 LEU 19 HG 0.07 0.01 -0.22 -0.04 1.64 1.46 3dg6A1 LEU 19 HD13 -0.03 0.02 0.05 -0.04 0.93 0.93 3dg6A1 LEU 19 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.69 3dg6A1 ARG 20 H -0.09 0.24 0.19 -0.55 8.46 8.25 3dg6A1 ARG 20 HA -0.50 0.20 1.08 -0.75 4.34 4.37 3dg6A1 ARG 20 HB2 -0.03 0.02 0.05 -0.04 1.90 1.90 3dg6A1 ARG 20 HB3 -0.13 0.05 0.01 -0.04 1.80 1.70 3dg6A1 ARG 20 HG2 -0.20 -0.02 -0.20 -0.04 1.67 1.21 3dg6A1 ARG 20 HG3 -0.12 0.05 -0.32 -0.04 1.67 1.24 3dg6A1 ARG 20 HD2 0.03 0.05 -0.11 -0.04 3.22 3.15 3dg6A1 ARG 20 HD3 -0.00 -0.01 -0.09 -0.04 3.22 3.07 3dg6A1 PHE 21 H -1.02 0.72 0.36 -0.55 8.34 7.85 3dg6A1 PHE 21 HA -1.83 0.09 0.58 -0.75 4.62 2.71 3dg6A1 PHE 21 HB2 -0.48 -0.09 0.08 -0.04 3.15 2.63 3dg6A1 PHE 21 HB3 -0.55 0.08 -0.05 -0.04 3.06 2.50 3dg6A1 PHE 21 HD2 -0.36 -0.11 -0.40 -0.04 7.28 6.36 3dg6A1 PHE 21 HE2 -0.62 0.03 -0.27 -0.04 7.38 6.47 3dg6A1 PHE 21 HZ -0.53 0.01 -0.33 -0.04 7.32 6.43 3dg6A1 ALA 22 H -0.20 0.20 0.10 -0.55 8.40 7.95 3dg6A1 ALA 22 HA 0.18 0.06 0.34 -0.75 4.34 4.16 3dg6A1 ALA 22 HB3 0.03 0.03 0.17 -0.04 1.41 1.60 3dg6A1 SER 23 H 0.08 -0.04 -0.13 -0.55 8.46 7.82 3dg6A1 SER 23 HA -0.06 0.21 0.70 -0.75 4.49 4.60 3dg6A1 SER 23 HB2 0.06 0.06 0.14 -0.04 3.95 4.17 3dg6A1 SER 23 HB3 0.03 0.16 0.11 -0.04 3.93 4.19 3dg6A1 GLY 24 H -0.82 0.32 -0.23 -0.55 8.43 7.16 3dg6A1 GLY 24 HA2 -0.49 0.08 0.29 -0.51 4.01 3.37 3dg6A1 GLY 24 HA3 -1.11 0.03 0.50 -0.51 4.01 2.93 3dg6A1 GLU 25 H -0.51 0.27 0.23 -0.55 8.60 8.04 3dg6A1 GLU 25 HA -0.85 0.27 0.89 -0.75 4.29 3.85 3dg6A1 GLU 25 HB2 -0.14 -0.04 -0.05 -0.04 2.09 1.82 3dg6A1 GLU 25 HB3 -0.43 0.04 -0.02 -0.04 1.99 1.54 3dg6A1 GLU 25 HG2 -0.40 0.04 -0.09 -0.04 2.34 1.85 3dg6A1 GLU 25 HG3 -0.31 -0.09 -0.42 -0.04 2.34 1.48 3dg6A1 VAL 26 H -0.32 0.61 0.26 -0.55 8.24 8.23 3dg6A1 VAL 26 HA -0.04 0.14 0.99 -0.75 4.13 4.47 3dg6A1 VAL 26 HB -0.26 -0.02 0.18 -0.04 2.12 1.98 3dg6A1 VAL 26 HG13 -0.33 0.02 -0.11 -0.04 0.97 0.51 3dg6A1 VAL 26 HG23 0.24 0.01 -0.15 -0.04 0.95 1.01 3dg6A1 HIS 27 H 0.03 0.18 0.17 -0.55 8.41 8.24 3dg6A1 HIS 27 HA -0.09 0.18 0.86 -0.75 4.63 4.82 3dg6A1 HIS 27 HB2 -0.02 0.00 0.06 -0.04 3.26 3.27 3dg6A1 HIS 27 HB3 0.01 0.06 0.11 -0.04 3.20 3.32 3dg6A1 HIS 27 HD2 -0.06 0.02 -0.14 -0.04 6.97 6.75 3dg6A1 HIS 27 HE1 -0.03 0.03 -0.06 -0.04 7.75 7.65 3dg6A1 ALA 28 H -0.01 0.17 0.14 -0.55 8.40 8.15 3dg6A1 ALA 28 HA 0.31 0.15 0.57 -0.75 4.34 4.62 3dg6A1 ALA 28 HB3 0.09 0.03 -0.19 -0.04 1.41 1.30 3dg6A1 ALA 29 H 0.10 0.81 0.21 -0.55 8.40 8.98 3dg6A1 ALA 29 HA -0.14 0.14 0.71 -0.75 4.34 4.29 3dg6A1 ALA 29 HB3 -0.36 -0.01 0.15 -0.04 1.41 1.15 3dg6A1 GLU 30 H -0.01 0.33 0.05 -0.55 8.60 8.42 3dg6A1 GLU 30 HA -0.16 0.32 0.91 -0.75 4.29 4.60 3dg6A1 GLU 30 HB2 0.01 -0.03 0.30 -0.04 2.09 2.32 3dg6A1 GLU 30 HB3 -0.03 -0.00 0.19 -0.04 1.99 2.10 3dg6A1 GLU 30 HG2 -0.00 0.04 -0.08 -0.04 2.34 2.26 3dg6A1 GLU 30 HG3 0.01 -0.00 -0.13 -0.04 2.34 2.18 3dg6A1 HIS 31 H -0.73 0.33 -0.13 -0.55 8.41 7.33 3dg6A1 HIS 31 HA -0.22 0.23 0.89 -0.75 4.63 4.77 3dg6A1 HIS 31 HB2 -0.95 0.01 -0.07 -0.04 3.26 2.21 3dg6A1 HIS 31 HB3 -0.16 -0.12 -0.00 -0.04 3.20 2.87 3dg6A1 HIS 31 HD2 -0.10 0.09 -0.49 -0.04 6.97 6.43 3dg6A1 HIS 31 HE1 0.11 -0.02 -0.04 -0.04 7.75 7.75 3dg6A1 VAL 32 H -0.01 0.26 0.23 -0.55 8.24 8.18 3dg6A1 VAL 32 HA 0.06 0.27 0.89 -0.75 4.13 4.60 3dg6A1 VAL 32 HB 0.03 -0.07 0.08 -0.04 2.12 2.11 3dg6A1 VAL 32 HG13 0.07 0.01 -0.40 -0.04 0.97 0.62 3dg6A1 VAL 32 HG23 -0.00 0.00 -0.16 -0.04 0.95 0.75 3dg6A1 LEU 33 H 0.34 0.90 0.25 -0.55 8.37 9.32 3dg6A1 LEU 33 HA 0.24 0.08 0.81 -0.75 4.35 4.72 3dg6A1 LEU 33 HB2 0.17 -0.05 0.04 -0.04 1.64 1.75 3dg6A1 LEU 33 HB3 0.17 0.04 0.18 -0.04 1.64 1.99 3dg6A1 LEU 33 HG 0.07 0.04 -0.32 -0.04 1.64 1.39 3dg6A1 LEU 33 HD13 0.02 0.02 -0.04 -0.04 0.93 0.89 3dg6A1 LEU 33 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.73 3dg6A1 VAL 34 H 0.09 0.70 0.36 -0.55 8.24 8.84 3dg6A1 VAL 34 HA 0.08 0.36 1.00 -0.75 4.13 4.82 3dg6A1 VAL 34 HB 0.04 -0.07 -0.10 -0.04 2.12 1.95 3dg6A1 VAL 34 HG13 0.05 0.01 -0.28 -0.04 0.97 0.71 3dg6A1 VAL 34 HG23 0.05 0.01 -0.23 -0.04 0.95 0.74 3dg6A1 ARG 35 H 0.08 0.57 0.27 -0.55 8.46 8.84 3dg6A1 ARG 35 HA -0.02 0.39 1.18 -0.75 4.34 5.13 3dg6A1 ARG 35 HB2 0.15 -0.09 0.04 -0.04 1.90 1.97 3dg6A1 ARG 35 HB3 -0.20 0.05 -0.08 -0.04 1.80 1.53 3dg6A1 ARG 35 HG2 0.00 0.04 -0.27 -0.04 1.67 1.41 3dg6A1 ARG 35 HG3 0.06 -0.04 -0.44 -0.04 1.67 1.21 3dg6A1 ARG 35 HD2 -0.01 0.03 -0.14 -0.04 3.22 3.07 3dg6A1 ARG 35 HD3 0.03 -0.04 -0.15 -0.04 3.22 3.02 3dg6A1 VAL 36 H -0.06 0.69 0.28 -0.55 8.24 8.60 3dg6A1 VAL 36 HA 0.08 0.23 1.05 -0.75 4.13 4.73 3dg6A1 VAL 36 HB 0.00 -0.05 0.03 -0.04 2.12 2.06 3dg6A1 VAL 36 HG13 0.02 0.00 -0.18 -0.04 0.97 0.77 3dg6A1 VAL 36 HG23 0.03 0.01 -0.17 -0.04 0.95 0.77 3dg6A1 HIS 37 H 0.24 0.73 0.33 -0.55 8.41 9.16 3dg6A1 HIS 37 HA 0.01 0.25 0.96 -0.75 4.63 5.10 3dg6A1 HIS 37 HB2 0.01 -0.08 0.12 -0.04 3.26 3.27 3dg6A1 HIS 37 HB3 0.01 0.08 -0.01 -0.04 3.20 3.24 3dg6A1 HIS 37 HD2 0.01 0.05 -0.10 -0.04 6.97 6.89 3dg6A1 HIS 37 HE1 0.02 -0.05 -0.14 -0.04 7.75 7.54 3dg6A1 THR 38 H 0.05 0.60 0.33 -0.55 8.28 8.70 3dg6A1 THR 38 HA 0.04 0.35 1.12 -0.75 4.39 5.14 3dg6A1 THR 38 HB 0.01 0.00 0.02 -0.04 4.32 4.31 3dg6A1 THR 38 HG23 0.00 0.06 -0.21 -0.04 1.22 1.04 3dg6A1 ASP 39 H 0.02 0.44 0.28 -0.55 8.40 8.58 3dg6A1 ASP 39 HA 0.02 0.12 0.51 -0.75 4.63 4.53 3dg6A1 ASP 39 HB2 0.01 0.03 0.18 -0.04 2.71 2.89 3dg6A1 ASP 39 HB3 0.01 0.05 0.11 -0.04 2.70 2.82 3dg6A1 ASP 40 H 0.01 -0.04 -0.50 -0.55 8.40 7.33 3dg6A1 ASP 40 HA 0.01 0.23 0.75 -0.75 4.63 4.86 3dg6A1 ASP 40 HB2 0.00 -0.11 0.03 -0.04 2.71 2.60 3dg6A1 ASP 40 HB3 0.00 0.07 0.13 -0.04 2.70 2.86 3dg6A1 GLY 41 H 0.03 0.38 -0.21 -0.55 8.43 8.08 3dg6A1 GLY 41 HA2 0.04 0.04 0.28 -0.51 4.01 3.86 3dg6A1 GLY 41 HA3 0.02 0.14 0.55 -0.51 4.01 4.21 3dg6A1 ILE 42 H 0.01 -0.09 -0.27 -0.55 8.25 7.36 3dg6A1 ILE 42 HA -0.00 0.17 0.63 -0.75 4.18 4.22 3dg6A1 ILE 42 HB -0.00 -0.11 0.03 -0.04 1.89 1.77 3dg6A1 ILE 42 HG12 0.00 0.05 -0.09 -0.04 1.49 1.41 3dg6A1 ILE 42 HG13 0.00 0.04 -0.21 -0.04 1.21 1.01 3dg6A1 ILE 42 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.76 3dg6A1 ILE 42 HD13 0.00 0.01 -0.11 -0.04 0.88 0.74 3dg6A1 VAL 43 H -0.03 0.23 0.16 -0.55 8.24 8.04 3dg6A1 VAL 43 HA -0.18 0.33 1.04 -0.75 4.13 4.57 3dg6A1 VAL 43 HB -0.09 -0.03 0.11 -0.04 2.12 2.06 3dg6A1 VAL 43 HG13 -0.36 -0.01 -0.24 -0.04 0.97 0.31 3dg6A1 VAL 43 HG23 -0.12 0.02 -0.20 -0.04 0.95 0.62 3dg6A1 GLY 44 H -0.08 0.68 0.32 -0.55 8.43 8.80 3dg6A1 GLY 44 HA2 0.00 0.09 0.82 -0.51 4.01 4.41 3dg6A1 GLY 44 HA3 0.01 0.21 0.47 -0.51 4.01 4.19 3dg6A1 VAL 45 H 0.03 0.15 0.26 -0.55 8.24 8.13 3dg6A1 VAL 45 HA 0.01 0.46 1.19 -0.75 4.13 5.04 3dg6A1 VAL 45 HB 0.01 -0.02 0.06 -0.04 2.12 2.13 3dg6A1 VAL 45 HG13 -0.03 0.02 -0.29 -0.04 0.97 0.63 3dg6A1 VAL 45 HG23 0.01 -0.03 -0.16 -0.04 0.95 0.73 3dg6A1 ALA 46 H 0.04 0.59 0.39 -0.55 8.40 8.87 3dg6A1 ALA 46 HA 0.03 0.01 0.38 -0.75 4.34 4.01 3dg6A1 ALA 46 HB3 -0.01 0.06 -0.01 -0.04 1.41 1.41 3dg6A1 GLU 47 H 0.02 0.16 0.14 -0.55 8.60 8.38 3dg6A1 GLU 47 HA 0.12 0.41 1.14 -0.75 4.29 5.21 3dg6A1 GLU 47 HB2 0.24 0.04 -0.02 -0.04 2.09 2.31 3dg6A1 GLU 47 HB3 0.21 -0.03 -0.12 -0.04 1.99 2.01 3dg6A1 GLU 47 HG2 0.07 -0.08 -0.08 -0.04 2.34 2.21 3dg6A1 GLU 47 HG3 0.01 0.10 -0.24 -0.04 2.34 2.17 3dg6A1 ALA 48 H 0.03 0.46 0.25 -0.55 8.40 8.59 3dg6A1 ALA 48 HA -0.08 0.24 0.85 -0.75 4.34 4.59 3dg6A1 ALA 48 HB3 -0.03 -0.01 -0.13 -0.04 1.41 1.21 3dg6A1 PRO 49 HA -0.49 0.18 0.70 -0.51 4.44 4.33 3dg6A1 PRO 49 HB2 -0.26 0.18 -0.08 -0.04 2.28 2.08 3dg6A1 PRO 49 HB3 -0.83 -0.06 -0.04 -0.04 2.02 1.04 3dg6A1 PRO 49 HG2 -0.09 0.01 0.10 -0.04 2.03 2.00 3dg6A1 PRO 49 HG3 -0.13 -0.05 -0.03 -0.04 2.03 1.78 3dg6A1 PRO 49 HD2 -0.12 0.16 0.19 -0.04 3.68 3.87 3dg6A1 PRO 49 HD3 -0.17 0.08 -0.09 -0.04 3.65 3.43 3dg6A1 PRO 50 HA -0.06 -0.07 0.38 -0.51 4.44 4.19 3dg6A1 PRO 50 HB2 -0.06 0.04 -0.14 -0.04 2.28 2.08 3dg6A1 PRO 50 HB3 -0.04 -0.02 -0.45 -0.04 2.02 1.47 3dg6A1 PRO 50 HG2 -0.01 0.01 0.22 -0.04 2.03 2.22 3dg6A1 PRO 50 HG3 -0.02 0.05 0.18 -0.04 2.03 2.20 3dg6A1 PRO 50 HD2 0.03 0.06 0.22 -0.04 3.68 3.94 3dg6A1 PRO 50 HD3 -0.06 0.18 0.22 -0.04 3.65 3.95 3dg6A1 ARG 51 H -0.09 0.05 0.06 -0.55 8.46 7.93 3dg6A1 ARG 51 HA -0.64 0.28 0.84 -0.75 4.34 4.06 3dg6A1 ARG 51 HB2 -0.24 -0.11 0.19 -0.04 1.90 1.70 3dg6A1 ARG 51 HB3 -0.54 -0.02 0.05 -0.04 1.80 1.25 3dg6A1 ARG 51 HG2 -0.09 0.11 -0.56 -0.04 1.67 1.09 3dg6A1 ARG 51 HG3 -0.06 -0.03 -0.10 -0.04 1.67 1.43 3dg6A1 ARG 51 HD2 0.11 -0.07 -0.11 -0.04 3.22 3.11 3dg6A1 ARG 51 HD3 -0.12 0.14 -0.05 -0.04 3.22 3.15 3dg6A1 PRO 52 HA -0.14 -0.13 0.46 -0.51 4.44 4.12 3dg6A1 PRO 52 HB2 -0.06 0.09 -0.01 -0.04 2.28 2.26 3dg6A1 PRO 52 HB3 -0.08 0.09 0.01 -0.04 2.02 1.99 3dg6A1 PRO 52 HG2 -0.18 0.02 0.10 -0.04 2.03 1.93 3dg6A1 PRO 52 HG3 -0.07 0.06 0.08 -0.04 2.03 2.06 3dg6A1 PRO 52 HD2 -0.47 0.21 0.13 -0.04 3.68 3.51 3dg6A1 PRO 52 HD3 -0.19 0.20 -0.05 -0.04 3.65 3.57 3dg6A1 PHE 53 H -1.09 0.12 -0.28 -0.55 8.34 6.55 3dg6A1 PHE 53 HA -0.02 0.19 0.54 -0.75 4.62 4.57 3dg6A1 PHE 53 HB2 0.01 0.12 0.14 -0.04 3.15 3.37 3dg6A1 PHE 53 HB3 -0.01 0.06 0.12 -0.04 3.06 3.19 3dg6A1 PHE 53 HD2 0.00 0.03 -0.20 -0.04 7.28 7.07 3dg6A1 PHE 53 HE2 0.02 0.05 -0.06 -0.04 7.38 7.36 3dg6A1 PHE 53 HZ 0.17 0.04 -0.11 -0.04 7.32 7.38 3dg6A1 THR 54 H -0.31 0.21 -0.43 -0.55 8.28 7.20 3dg6A1 THR 54 HA -0.13 0.22 0.92 -0.75 4.39 4.64 3dg6A1 THR 54 HB -0.67 -0.03 0.11 -0.04 4.32 3.69 3dg6A1 THR 54 HG23 -0.93 -0.01 -0.09 -0.04 1.22 0.14 3dg6A1 TYR 55 H -0.24 0.44 0.32 -0.55 8.29 8.27 3dg6A1 TYR 55 HA -0.04 0.31 1.02 -0.75 4.56 5.10 3dg6A1 TYR 55 HB2 -0.09 -0.16 0.09 -0.04 3.06 2.86 3dg6A1 TYR 55 HB3 -0.05 -0.00 0.14 -0.04 2.98 3.02 3dg6A1 TYR 55 HD2 -0.07 0.05 0.02 -0.04 7.15 7.11 3dg6A1 TYR 55 HE2 -0.06 0.04 -0.07 -0.04 6.85 6.71 3dg6A1 GLY 56 H -0.07 0.11 0.23 -0.55 8.43 8.16 3dg6A1 GLY 56 HA2 -0.03 0.19 0.45 -0.51 4.01 4.11 3dg6A1 GLY 56 HA3 0.00 0.18 0.67 -0.51 4.01 4.35 3dg6A1 GLU 57 H 0.01 -0.05 -0.26 -0.55 8.60 7.76 3dg6A1 GLU 57 HA -0.01 0.18 0.57 -0.75 4.29 4.27 3dg6A1 GLU 57 HB2 0.00 -0.14 -0.00 -0.04 2.09 1.91 3dg6A1 GLU 57 HB3 -0.02 0.07 -0.03 -0.04 1.99 1.97 3dg6A1 GLU 57 HG2 -0.01 0.10 -0.03 -0.04 2.34 2.36 3dg6A1 GLU 57 HG3 0.02 0.06 -0.10 -0.04 2.34 2.29 3dg6A1 THR 58 H -0.02 0.15 0.20 -0.55 8.28 8.06 3dg6A1 THR 58 HA -0.04 0.28 0.86 -0.75 4.39 4.74 3dg6A1 THR 58 HB -0.02 0.01 0.17 -0.04 4.32 4.44 3dg6A1 THR 58 HG23 -0.02 0.08 -0.10 -0.04 1.22 1.13 3dg6A1 GLN 59 H -0.02 0.26 0.18 -0.55 8.47 8.35 3dg6A1 GLN 59 HA -0.02 0.10 0.42 -0.75 4.36 4.11 3dg6A1 GLN 59 HB2 -0.02 0.16 0.20 -0.04 2.15 2.45 3dg6A1 GLN 59 HB3 -0.01 -0.05 0.15 -0.04 2.02 2.07 3dg6A1 GLN 59 HG2 -0.01 -0.05 -0.16 -0.04 2.40 2.14 3dg6A1 GLN 59 HG3 -0.04 0.05 -0.09 -0.04 2.39 2.26 3dg6A1 GLN 59 HE21 -0.08 0.09 -0.06 -0.04 6.97 6.87 3dg6A1 GLN 59 HE22 -0.14 0.36 -0.09 -0.04 7.69 7.79 3dg6A1 THR 60 H -0.01 0.11 -0.05 -0.55 8.28 7.78 3dg6A1 THR 60 HA 0.01 0.15 0.40 -0.75 4.39 4.19 3dg6A1 THR 60 HB -0.00 -0.05 0.07 -0.04 4.32 4.29 3dg6A1 THR 60 HG23 0.00 0.03 -0.08 -0.04 1.22 1.13 3dg6A1 GLY 61 H -0.01 -0.01 -0.31 -0.55 8.43 7.56 3dg6A1 GLY 61 HA2 -0.00 0.12 0.40 -0.51 4.01 4.01 3dg6A1 GLY 61 HA3 -0.01 0.01 0.30 -0.51 4.01 3.80 3dg6A1 ILE 62 H -0.00 0.53 -0.16 -0.55 8.25 8.08 3dg6A1 ILE 62 HA 0.02 0.00 0.44 -0.75 4.18 3.89 3dg6A1 ILE 62 HB 0.00 0.16 0.11 -0.04 1.89 2.13 3dg6A1 ILE 62 HG12 0.00 -0.11 -0.07 -0.04 1.49 1.26 3dg6A1 ILE 62 HG13 -0.01 0.04 -0.00 -0.04 1.21 1.19 3dg6A1 ILE 62 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 3dg6A1 ILE 62 HD13 -0.03 -0.01 -0.30 -0.04 0.88 0.49 3dg6A1 VAL 63 H 0.02 0.47 -0.12 -0.55 8.24 8.07 3dg6A1 VAL 63 HA 0.04 0.00 0.36 -0.75 4.13 3.78 3dg6A1 VAL 63 HB 0.02 0.09 0.15 -0.04 2.12 2.34 3dg6A1 VAL 63 HG13 0.03 0.01 -0.03 -0.04 0.97 0.95 3dg6A1 VAL 63 HG23 0.03 0.03 -0.03 -0.04 0.95 0.94 3dg6A1 ALA 64 H 0.01 0.44 -0.23 -0.55 8.40 8.08 3dg6A1 ALA 64 HA 0.01 0.04 0.41 -0.75 4.34 4.05 3dg6A1 ALA 64 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 3dg6A1 VAL 65 H -0.00 0.60 -0.02 -0.55 8.24 8.26 3dg6A1 VAL 65 HA 0.03 0.06 0.41 -0.75 4.13 3.88 3dg6A1 VAL 65 HB -0.10 0.04 0.14 -0.04 2.12 2.16 3dg6A1 VAL 65 HG13 0.05 0.01 -0.00 -0.04 0.97 0.99 3dg6A1 VAL 65 HG23 -0.62 -0.00 0.01 -0.04 0.95 0.30 3dg6A1 ILE 66 H 0.05 0.50 -0.26 -0.55 8.25 7.99 3dg6A1 ILE 66 HA 0.22 -0.04 0.51 -0.75 4.18 4.11 3dg6A1 ILE 66 HB 0.09 0.11 0.11 -0.04 1.89 2.16 3dg6A1 ILE 66 HG12 0.29 -0.02 -0.06 -0.04 1.49 1.66 3dg6A1 ILE 66 HG13 0.18 0.06 0.03 -0.04 1.21 1.44 3dg6A1 ILE 66 HG23 0.12 0.00 -0.26 -0.04 0.93 0.75 3dg6A1 ILE 66 HD13 0.09 -0.03 -0.11 -0.04 0.88 0.79 3dg6A1 GLU 67 H 0.03 0.63 0.03 -0.55 8.60 8.75 3dg6A1 GLU 67 HA 0.02 0.05 0.46 -0.75 4.29 4.07 3dg6A1 GLU 67 HB2 0.00 0.03 0.15 -0.04 2.09 2.23 3dg6A1 GLU 67 HB3 -0.00 -0.02 0.07 -0.04 1.99 1.99 3dg6A1 GLU 67 HG2 0.03 -0.07 0.10 -0.04 2.34 2.36 3dg6A1 GLU 67 HG3 0.03 0.23 0.19 -0.04 2.34 2.75 3dg6A1 GLN 68 H -0.02 0.56 -0.10 -0.55 8.47 8.37 3dg6A1 GLN 68 HA -0.16 0.15 0.71 -0.75 4.36 4.30 3dg6A1 GLN 68 HB2 -0.02 0.08 0.08 -0.04 2.15 2.25 3dg6A1 GLN 68 HB3 -0.41 -0.04 0.04 -0.04 2.02 1.56 3dg6A1 GLN 68 HG2 -0.09 -0.01 -0.00 -0.04 2.40 2.25 3dg6A1 GLN 68 HG3 -0.04 -0.04 0.04 -0.04 2.39 2.31 3dg6A1 GLN 68 HE21 0.01 -0.05 -0.00 -0.04 6.97 6.89 3dg6A1 GLN 68 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.65 3dg6A1 TYR 69 H -0.03 0.30 -0.12 -0.55 8.29 7.90 3dg6A1 TYR 69 HA -0.09 0.24 1.07 -0.75 4.56 5.02 3dg6A1 TYR 69 HB2 -0.58 0.08 0.19 -0.04 3.06 2.71 3dg6A1 TYR 69 HB3 -0.31 0.00 -0.02 -0.04 2.98 2.60 3dg6A1 TYR 69 HD2 -0.15 0.00 -0.03 -0.04 7.15 6.93 3dg6A1 TYR 69 HE2 -0.07 -0.03 -0.05 -0.04 6.85 6.65 3dg6A1 PHE 70 H -0.17 0.43 0.26 -0.55 8.34 8.30 3dg6A1 PHE 70 HA 0.05 0.10 0.43 -0.75 4.62 4.45 3dg6A1 PHE 70 HB2 0.04 -0.03 0.15 -0.04 3.15 3.27 3dg6A1 PHE 70 HB3 0.02 -0.04 -0.03 -0.04 3.06 2.98 3dg6A1 PHE 70 HD2 0.02 -0.01 -0.15 -0.04 7.28 7.10 3dg6A1 PHE 70 HE2 -0.03 0.02 -0.03 -0.04 7.38 7.30 3dg6A1 PHE 70 HZ -0.07 0.12 -0.08 -0.04 7.32 7.25 3dg6A1 ALA 71 H 0.14 0.74 0.11 -0.55 8.40 8.85 3dg6A1 ALA 71 HA 0.09 -0.08 0.34 -0.75 4.34 3.94 3dg6A1 ALA 71 HB3 0.05 0.01 0.10 -0.04 1.41 1.54 3dg6A1 PRO 72 HA 0.01 0.02 0.38 -0.51 4.44 4.33 3dg6A1 PRO 72 HB2 -0.02 0.11 -0.07 -0.04 2.28 2.25 3dg6A1 PRO 72 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.96 3dg6A1 PRO 72 HG2 -0.09 0.16 -0.15 -0.04 2.03 1.91 3dg6A1 PRO 72 HG3 -0.03 -0.01 0.01 -0.04 2.03 1.96 3dg6A1 PRO 72 HD2 0.01 0.03 -0.75 -0.04 3.68 2.93 3dg6A1 PRO 72 HD3 0.01 0.17 -0.08 -0.04 3.65 3.71 3dg6A1 ALA 73 H 0.08 0.33 -0.45 -0.55 8.40 7.82 3dg6A1 ALA 73 HA 0.04 0.07 0.54 -0.75 4.34 4.24 3dg6A1 ALA 73 HB3 0.11 -0.01 0.06 -0.04 1.41 1.53 3dg6A1 LEU 74 H 0.07 0.39 -0.16 -0.55 8.37 8.12 3dg6A1 LEU 74 HA 0.03 0.15 0.89 -0.75 4.35 4.67 3dg6A1 LEU 74 HB2 0.05 0.02 -0.01 -0.04 1.64 1.66 3dg6A1 LEU 74 HB3 0.02 -0.14 -0.00 -0.04 1.64 1.49 3dg6A1 LEU 74 HG 0.09 0.24 -0.06 -0.04 1.64 1.87 3dg6A1 LEU 74 HD13 -0.02 -0.05 -0.10 -0.04 0.93 0.72 3dg6A1 LEU 74 HD23 0.02 0.02 -0.12 -0.04 0.89 0.76 3dg6A1 ILE 75 H 0.03 0.45 -0.00 -0.55 8.25 8.18 3dg6A1 ILE 75 HA 0.02 -0.06 0.31 -0.75 4.18 3.70 3dg6A1 ILE 75 HB 0.02 0.07 0.05 -0.04 1.89 1.99 3dg6A1 ILE 75 HG12 0.03 -0.15 -0.31 -0.04 1.49 1.02 3dg6A1 ILE 75 HG13 0.03 0.23 0.01 -0.04 1.21 1.45 3dg6A1 ILE 75 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.77 3dg6A1 ILE 75 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 3dg6A1 GLY 76 H 0.01 0.54 0.31 -0.55 8.43 8.74 3dg6A1 GLY 76 HA2 0.01 -0.05 0.37 -0.51 4.01 3.82 3dg6A1 GLY 76 HA3 0.01 0.18 0.78 -0.51 4.01 4.47 3dg6A1 LEU 77 H 0.01 0.55 -0.11 -0.55 8.37 8.28 3dg6A1 LEU 77 HA -0.00 0.06 0.63 -0.75 4.35 4.28 3dg6A1 LEU 77 HB2 -0.00 0.07 0.10 -0.04 1.64 1.77 3dg6A1 LEU 77 HB3 -0.01 -0.07 0.12 -0.04 1.64 1.63 3dg6A1 LEU 77 HG 0.01 0.19 -0.04 -0.04 1.64 1.76 3dg6A1 LEU 77 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 3dg6A1 LEU 77 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 3dg6A1 THR 78 H -0.02 0.07 0.18 -0.55 8.28 7.96 3dg6A1 THR 78 HA -0.02 0.30 0.89 -0.75 4.39 4.81 3dg6A1 THR 78 HB -0.03 0.07 0.06 -0.04 4.32 4.38 3dg6A1 THR 78 HG23 -0.02 0.03 -0.05 -0.04 1.22 1.14 3dg6A1 LEU 79 H -0.05 0.55 0.24 -0.55 8.37 8.57 3dg6A1 LEU 79 HA -0.09 0.07 0.42 -0.75 4.35 4.00 3dg6A1 LEU 79 HB2 -0.08 0.04 0.08 -0.04 1.64 1.64 3dg6A1 LEU 79 HB3 -0.12 -0.02 0.13 -0.04 1.64 1.59 3dg6A1 LEU 79 HG -0.03 0.22 -0.00 -0.04 1.64 1.78 3dg6A1 LEU 79 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.65 3dg6A1 LEU 79 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.74 3dg6A1 THR 80 H -0.07 0.08 -0.55 -0.55 8.28 7.19 3dg6A1 THR 80 HA -0.15 0.22 0.92 -0.75 4.39 4.62 3dg6A1 THR 80 HB -0.07 0.02 0.19 -0.04 4.32 4.43 3dg6A1 THR 80 HG23 -0.09 0.01 -0.10 -0.04 1.22 1.01 3dg6A1 GLU 81 H -0.08 0.39 -0.41 -0.55 8.60 7.95 3dg6A1 GLU 81 HA -0.04 0.19 0.75 -0.75 4.29 4.45 3dg6A1 GLU 81 HB2 -0.03 0.16 0.16 -0.04 2.09 2.34 3dg6A1 GLU 81 HB3 -0.02 -0.06 0.25 -0.04 1.99 2.12 3dg6A1 GLU 81 HG2 -0.02 0.08 0.06 -0.04 2.34 2.42 3dg6A1 GLU 81 HG3 -0.03 -0.05 -0.26 -0.04 2.34 1.96 3dg6A1 ARG 82 H -0.10 0.25 -0.17 -0.55 8.46 7.88 3dg6A1 ARG 82 HA -0.05 0.10 0.38 -0.75 4.34 4.02 3dg6A1 ARG 82 HB2 -0.10 0.04 0.06 -0.04 1.90 1.85 3dg6A1 ARG 82 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.71 3dg6A1 ARG 82 HG2 -0.27 -0.02 0.03 -0.04 1.67 1.38 3dg6A1 ARG 82 HG3 -0.32 0.14 0.04 -0.04 1.67 1.49 3dg6A1 ARG 82 HD2 -0.40 -0.10 0.01 -0.04 3.22 2.69 3dg6A1 ARG 82 HD3 -1.47 0.05 0.01 -0.04 3.22 1.77 3dg6A1 GLU 83 H -0.01 0.16 -0.23 -0.55 8.60 7.97 3dg6A1 GLU 83 HA 0.05 0.09 0.49 -0.75 4.29 4.17 3dg6A1 GLU 83 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 3dg6A1 GLU 83 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 3dg6A1 GLU 83 HG2 -0.01 -0.05 -0.02 -0.04 2.34 2.22 3dg6A1 GLU 83 HG3 -0.00 0.08 -0.01 -0.04 2.34 2.37 3dg6A1 VAL 84 H 0.01 0.20 -0.33 -0.55 8.24 7.58 3dg6A1 VAL 84 HA 0.03 0.09 0.49 -0.75 4.13 3.99 3dg6A1 VAL 84 HB 0.00 0.14 0.17 -0.04 2.12 2.39 3dg6A1 VAL 84 HG13 0.01 0.02 -0.05 -0.04 0.97 0.91 3dg6A1 VAL 84 HG23 0.01 -0.02 0.04 -0.04 0.95 0.94 3dg6A1 ALA 85 H 0.01 0.39 -0.05 -0.55 8.40 8.21 3dg6A1 ALA 85 HA 0.01 0.11 0.38 -0.75 4.34 4.08 3dg6A1 ALA 85 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 3dg6A1 HIS 86 H 0.12 0.52 -0.20 -0.55 8.41 8.30 3dg6A1 HIS 86 HA -0.04 -0.01 0.35 -0.75 4.63 4.18 3dg6A1 HIS 86 HB2 0.01 0.02 0.09 -0.04 3.26 3.35 3dg6A1 HIS 86 HB3 0.00 0.07 0.14 -0.04 3.20 3.37 3dg6A1 HIS 86 HD2 -0.01 -0.10 -0.05 -0.04 6.97 6.77 3dg6A1 HIS 86 HE1 -0.00 0.01 -0.06 -0.04 7.75 7.65 3dg6A1 THR 87 H 0.09 0.47 -0.24 -0.55 8.28 8.06 3dg6A1 THR 87 HA -0.01 0.01 0.39 -0.75 4.39 4.03 3dg6A1 THR 87 HB 0.04 0.08 0.15 -0.04 4.32 4.54 3dg6A1 THR 87 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 3dg6A1 ARG 88 H 0.01 0.59 -0.13 -0.55 8.46 8.38 3dg6A1 ARG 88 HA 0.03 0.03 0.43 -0.75 4.34 4.07 3dg6A1 ARG 88 HB2 0.02 0.03 0.11 -0.04 1.90 2.02 3dg6A1 ARG 88 HB3 0.06 -0.01 -0.03 -0.04 1.80 1.78 3dg6A1 ARG 88 HG2 0.03 -0.07 0.03 -0.04 1.67 1.62 3dg6A1 ARG 88 HG3 0.02 0.11 0.07 -0.04 1.67 1.83 3dg6A1 ARG 88 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.13 3dg6A1 ARG 88 HD3 0.04 0.09 0.03 -0.04 3.22 3.34 3dg6A1 MET 89 H -0.06 0.61 -0.11 -0.55 8.47 8.36 3dg6A1 MET 89 HA 0.10 0.02 0.41 -0.75 4.52 4.29 3dg6A1 MET 89 HB2 -0.23 0.09 0.11 -0.04 2.15 2.07 3dg6A1 MET 89 HB3 -0.45 -0.06 0.01 -0.04 2.03 1.49 3dg6A1 MET 89 HG2 -0.43 -0.04 -0.00 -0.04 2.63 2.11 3dg6A1 MET 89 HG3 -0.16 0.16 0.04 -0.04 2.56 2.56 3dg6A1 MET 89 HE3 -1.41 -0.02 -0.05 -0.04 2.10 0.59 3dg6A1 ALA 90 H -0.13 0.37 -0.40 -0.55 8.40 7.70 3dg6A1 ALA 90 HA -0.10 0.05 0.35 -0.75 4.34 3.88 3dg6A1 ALA 90 HB3 -0.15 0.01 0.08 -0.04 1.41 1.31 3dg6A1 ARG 91 H 0.01 0.39 -0.61 -0.55 8.46 7.71 3dg6A1 ARG 91 HA 0.00 -0.03 0.40 -0.75 4.34 3.97 3dg6A1 ARG 91 HB2 0.05 0.20 0.08 -0.04 1.90 2.20 3dg6A1 ARG 91 HB3 0.03 -0.11 0.04 -0.04 1.80 1.72 3dg6A1 ARG 91 HG2 0.02 0.16 0.09 -0.04 1.67 1.89 3dg6A1 ARG 91 HG3 0.03 -0.05 0.06 -0.04 1.67 1.68 3dg6A1 ARG 91 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 3dg6A1 ARG 91 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 3dg6A1 THR 92 H 0.08 0.51 -0.33 -0.55 8.28 7.98 3dg6A1 THR 92 HA -0.04 0.02 0.75 -0.75 4.39 4.37 3dg6A1 THR 92 HB 0.28 0.13 0.08 -0.04 4.32 4.78 3dg6A1 THR 92 HG23 -0.17 0.01 -0.12 -0.04 1.22 0.90 3dg6A1 VAL 93 H -0.04 0.06 0.10 -0.55 8.24 7.80 3dg6A1 VAL 93 HA -0.02 0.14 0.54 -0.75 4.13 4.04 3dg6A1 VAL 93 HB -0.04 -0.04 0.08 -0.04 2.12 2.09 3dg6A1 VAL 93 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.84 3dg6A1 VAL 93 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.91 3dg6A1 GLY 94 H -0.03 0.08 0.12 -0.55 8.43 8.06 3dg6A1 GLY 94 HA2 -0.04 -0.01 0.31 -0.51 4.01 3.77 3dg6A1 GLY 94 HA3 -0.02 -0.01 0.36 -0.51 4.01 3.83 3dg6A1 ASN 95 H -0.02 0.10 0.15 -0.55 8.53 8.22 3dg6A1 ASN 95 HA -0.01 -0.09 0.31 -0.75 4.76 4.21 3dg6A1 ASN 95 HB2 0.16 0.32 -0.16 -0.04 2.88 3.16 3dg6A1 ASN 95 HB3 0.16 -0.17 0.15 -0.04 2.79 2.88 3dg6A1 ASN 95 HD21 -0.09 -0.04 -0.04 -0.04 7.03 6.82 3dg6A1 ASN 95 HD22 -0.01 0.39 -0.29 -0.04 7.74 7.80 3dg6A1 PRO 96 HA -0.18 0.21 0.41 -0.51 4.44 4.37 3dg6A1 PRO 96 HB2 -0.57 0.02 0.08 -0.04 2.28 1.76 3dg6A1 PRO 96 HB3 -0.33 0.12 0.09 -0.04 2.02 1.86 3dg6A1 PRO 96 HG2 -0.59 -0.15 0.11 -0.04 2.03 1.36 3dg6A1 PRO 96 HG3 -0.68 0.10 0.07 -0.04 2.03 1.49 3dg6A1 PRO 96 HD2 -0.09 0.01 0.14 -0.04 3.68 3.70 3dg6A1 PRO 96 HD3 -0.12 0.12 -0.04 -0.04 3.65 3.57 3dg6A1 THR 97 H -0.21 0.07 -0.05 -0.55 8.28 7.54 3dg6A1 THR 97 HA -0.16 0.45 0.62 -0.75 4.39 4.53 3dg6A1 THR 97 HB -0.10 -0.05 0.12 -0.04 4.32 4.25 3dg6A1 THR 97 HG23 -0.12 0.07 -0.04 -0.04 1.22 1.09 3dg6A1 ALA 98 H -0.04 0.08 -0.35 -0.55 8.40 7.55 3dg6A1 ALA 98 HA 0.02 0.03 0.34 -0.75 4.34 3.97 3dg6A1 ALA 98 HB3 0.17 0.05 0.04 -0.04 1.41 1.63 3dg6A1 LYS 99 H -0.10 0.51 -0.12 -0.55 8.42 8.16 3dg6A1 LYS 99 HA -0.42 0.04 0.37 -0.75 4.32 3.55 3dg6A1 LYS 99 HB2 -0.19 0.12 0.11 -0.04 1.87 1.87 3dg6A1 LYS 99 HB3 -0.26 -0.08 -0.06 -0.04 1.79 1.35 3dg6A1 LYS 99 HG2 -0.73 -0.06 -0.02 -0.04 1.46 0.61 3dg6A1 LYS 99 HG3 -0.16 0.12 0.07 -0.04 1.46 1.45 3dg6A1 LYS 99 HD2 -0.13 -0.03 -0.10 -0.04 1.69 1.40 3dg6A1 LYS 99 HD3 -0.21 -0.12 -0.10 -0.04 1.68 1.21 3dg6A1 LYS 99 HE2 -0.03 0.15 -0.10 -0.04 2.99 2.97 3dg6A1 LYS 99 HE3 0.11 0.00 -0.16 -0.04 2.99 2.90 3dg6A1 ALA 100 H -0.15 0.68 -0.12 -0.55 8.40 8.26 3dg6A1 ALA 100 HA -0.15 -0.09 0.27 -0.75 4.34 3.61 3dg6A1 ALA 100 HB3 -0.18 0.08 -0.11 -0.04 1.41 1.15 3dg6A1 ALA 101 H -0.10 0.65 -0.25 -0.55 8.40 8.16 3dg6A1 ALA 101 HA -0.09 -0.06 0.33 -0.75 4.34 3.77 3dg6A1 ALA 101 HB3 -0.02 0.04 -0.14 -0.04 1.41 1.24 3dg6A1 ILE 102 H -0.07 0.49 -0.28 -0.55 8.25 7.85 3dg6A1 ILE 102 HA 0.00 0.01 0.31 -0.75 4.18 3.75 3dg6A1 ILE 102 HB -0.13 0.15 0.10 -0.04 1.89 1.97 3dg6A1 ILE 102 HG12 0.03 -0.05 -0.09 -0.04 1.49 1.34 3dg6A1 ILE 102 HG13 -0.00 0.13 0.01 -0.04 1.21 1.30 3dg6A1 ILE 102 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.65 3dg6A1 ILE 102 HD13 0.00 -0.00 -0.10 -0.04 0.88 0.73 3dg6A1 ASP 103 H -0.06 0.59 -0.16 -0.55 8.40 8.22 3dg6A1 ASP 103 HA 0.08 0.06 0.38 -0.75 4.63 4.40 3dg6A1 ASP 103 HB2 0.02 0.13 0.09 -0.04 2.71 2.91 3dg6A1 ASP 103 HB3 -0.04 0.08 0.19 -0.04 2.70 2.89 3dg6A1 MET 104 H -0.11 0.71 -0.09 -0.55 8.47 8.44 3dg6A1 MET 104 HA 0.05 -0.03 0.48 -0.75 4.52 4.26 3dg6A1 MET 104 HB2 -0.19 0.10 0.11 -0.04 2.15 2.13 3dg6A1 MET 104 HB3 -0.28 -0.03 0.06 -0.04 2.03 1.74 3dg6A1 MET 104 HG2 -1.75 -0.13 -0.02 -0.04 2.63 0.69 3dg6A1 MET 104 HG3 -0.50 0.29 0.13 -0.04 2.56 2.44 3dg6A1 MET 104 HE3 -0.20 -0.03 -0.16 -0.04 2.10 1.67 3dg6A1 ALA 105 H 0.03 0.63 -0.27 -0.55 8.40 8.24 3dg6A1 ALA 105 HA 0.08 0.07 0.24 -0.75 4.34 3.97 3dg6A1 ALA 105 HB3 0.03 0.05 -0.20 -0.04 1.41 1.24 3dg6A1 MET 106 H 0.09 0.55 -0.27 -0.55 8.47 8.29 3dg6A1 MET 106 HA 0.02 0.03 0.45 -0.75 4.52 4.25 3dg6A1 MET 106 HB2 0.04 0.15 0.19 -0.04 2.15 2.49 3dg6A1 MET 106 HB3 -0.08 -0.04 0.00 -0.04 2.03 1.87 3dg6A1 MET 106 HG2 -0.01 -0.04 -0.04 -0.04 2.63 2.50 3dg6A1 MET 106 HG3 0.01 0.20 -0.00 -0.04 2.56 2.73 3dg6A1 MET 106 HE3 -0.07 -0.01 -0.10 -0.04 2.10 1.88 3dg6A1 TRP 107 H 0.41 0.48 -0.10 -0.55 7.97 8.21 3dg6A1 TRP 107 HA 0.08 0.07 0.48 -0.75 4.62 4.50 3dg6A1 TRP 107 HB2 0.41 0.07 0.21 -0.04 3.23 3.87 3dg6A1 TRP 107 HB3 0.19 -0.04 -0.01 -0.04 3.23 3.34 3dg6A1 TRP 107 HD1 0.17 0.22 -0.02 -0.04 7.22 7.55 3dg6A1 TRP 107 HE1 0.13 -0.13 -0.00 -0.04 10.20 10.16 3dg6A1 TRP 107 HE3 -0.00 -0.04 0.02 -0.04 7.59 7.52 3dg6A1 TRP 107 HZ2 0.07 -0.02 -0.07 -0.04 7.44 7.39 3dg6A1 TRP 107 HZ3 -0.03 0.06 -0.11 -0.04 7.13 7.01 3dg6A1 TRP 107 HH2 0.02 0.11 -0.09 -0.04 7.19 7.19 3dg6A1 ASP 108 H 0.28 0.56 -0.17 -0.55 8.40 8.52 3dg6A1 ASP 108 HA 0.16 -0.11 0.56 -0.75 4.63 4.48 3dg6A1 ASP 108 HB2 0.16 0.14 0.26 -0.04 2.71 3.23 3dg6A1 ASP 108 HB3 0.10 0.08 0.34 -0.04 2.70 3.17 3dg6A1 ALA 109 H 0.07 0.59 -0.09 -0.55 8.40 8.43 3dg6A1 ALA 109 HA 0.02 0.01 0.31 -0.75 4.34 3.92 3dg6A1 ALA 109 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 3dg6A1 LEU 110 H 0.02 0.55 -0.17 -0.55 8.37 8.22 3dg6A1 LEU 110 HA -0.04 0.01 0.41 -0.75 4.35 3.98 3dg6A1 LEU 110 HB2 -0.16 0.06 0.15 -0.04 1.64 1.65 3dg6A1 LEU 110 HB3 -0.05 0.06 0.21 -0.04 1.64 1.82 3dg6A1 LEU 110 HG -0.06 0.00 -0.21 -0.04 1.64 1.33 3dg6A1 LEU 110 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.73 3dg6A1 LEU 110 HD23 -0.42 0.02 0.00 -0.04 0.89 0.44 3dg6A1 GLY 111 H 0.10 0.62 -0.06 -0.55 8.43 8.55 3dg6A1 GLY 111 HA2 0.06 0.04 0.43 -0.51 4.01 4.03 3dg6A1 GLY 111 HA3 0.08 -0.04 0.46 -0.51 4.01 4.00 3dg6A1 GLN 112 H 0.04 0.51 -0.18 -0.55 8.47 8.30 3dg6A1 GLN 112 HA 0.01 -0.00 0.40 -0.75 4.36 4.01 3dg6A1 GLN 112 HB2 0.01 0.09 0.12 -0.04 2.15 2.34 3dg6A1 GLN 112 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.96 3dg6A1 GLN 112 HG2 0.01 0.00 -0.05 -0.04 2.40 2.32 3dg6A1 GLN 112 HG3 0.03 0.07 0.00 -0.04 2.39 2.45 3dg6A1 GLN 112 HE21 0.00 0.29 0.10 -0.04 6.97 7.32 3dg6A1 GLN 112 HE22 0.03 -0.13 -0.07 -0.04 7.69 7.48 3dg6A1 SER 113 H 0.01 0.50 -0.17 -0.55 8.46 8.25 3dg6A1 SER 113 HA -0.00 0.01 0.42 -0.75 4.49 4.17 3dg6A1 SER 113 HB2 -0.01 0.11 0.16 -0.04 3.95 4.17 3dg6A1 SER 113 HB3 -0.01 -0.05 0.08 -0.04 3.93 3.90 3dg6A1 LEU 114 H 0.00 0.34 -0.26 -0.55 8.37 7.91 3dg6A1 LEU 114 HA -0.00 0.16 0.82 -0.75 4.35 4.57 3dg6A1 LEU 114 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 3dg6A1 LEU 114 HB3 -0.00 -0.03 0.09 -0.04 1.64 1.66 3dg6A1 LEU 114 HG -0.02 0.11 -0.03 -0.04 1.64 1.67 3dg6A1 LEU 114 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 3dg6A1 LEU 114 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 3dg6A1 ARG 115 H 0.01 0.27 -0.21 -0.55 8.46 7.97 3dg6A1 ARG 115 HA 0.00 -0.03 0.36 -0.75 4.34 3.92 3dg6A1 ARG 115 HB2 -0.00 0.22 0.09 -0.04 1.90 2.17 3dg6A1 ARG 115 HB3 -0.00 -0.07 0.24 -0.04 1.80 1.92 3dg6A1 ARG 115 HG2 0.00 -0.02 0.03 -0.04 1.67 1.65 3dg6A1 ARG 115 HG3 0.00 0.06 -0.25 -0.04 1.67 1.43 3dg6A1 ARG 115 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 3dg6A1 ARG 115 HD3 -0.00 -0.05 0.02 -0.04 3.22 3.15 3dg6A1 LEU 116 H 0.02 0.50 0.11 -0.55 8.37 8.45 3dg6A1 LEU 116 HA 0.00 0.19 0.83 -0.75 4.35 4.62 3dg6A1 LEU 116 HB2 0.03 -0.08 -0.04 -0.04 1.64 1.51 3dg6A1 LEU 116 HB3 0.01 -0.00 -0.01 -0.04 1.64 1.60 3dg6A1 LEU 116 HG 0.01 0.22 -0.43 -0.04 1.64 1.40 3dg6A1 LEU 116 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 3dg6A1 LEU 116 HD23 -0.00 0.04 0.00 -0.04 0.89 0.88 3dg6A1 SER 117 H -0.01 0.18 0.10 -0.55 8.46 8.18 3dg6A1 SER 117 HA -0.00 0.22 0.61 -0.75 4.49 4.56 3dg6A1 SER 117 HB2 -0.04 0.03 0.09 -0.04 3.95 3.99 3dg6A1 SER 117 HB3 -0.02 0.25 -0.01 -0.04 3.93 4.11 3dg6A1 VAL 118 H -0.03 0.62 0.19 -0.55 8.24 8.46 3dg6A1 VAL 118 HA 0.02 0.07 0.40 -0.75 4.13 3.86 3dg6A1 VAL 118 HB -0.22 0.03 0.04 -0.04 2.12 1.93 3dg6A1 VAL 118 HG13 -1.02 0.00 -0.18 -0.04 0.97 -0.27 3dg6A1 VAL 118 HG23 0.11 -0.01 -0.19 -0.04 0.95 0.82 3dg6A1 SER 119 H -0.15 0.14 -0.10 -0.55 8.46 7.81 3dg6A1 SER 119 HA -0.29 0.22 0.38 -0.75 4.49 4.04 3dg6A1 SER 119 HB2 -0.14 -0.02 0.16 -0.04 3.95 3.92 3dg6A1 SER 119 HB3 -0.11 -0.02 0.06 -0.04 3.93 3.82 3dg6A1 GLU 120 H -0.09 0.09 -0.26 -0.55 8.60 7.80 3dg6A1 GLU 120 HA -0.12 0.06 0.45 -0.75 4.29 3.93 3dg6A1 GLU 120 HB2 -0.05 0.07 0.03 -0.04 2.09 2.09 3dg6A1 GLU 120 HB3 -0.06 0.02 0.07 -0.04 1.99 1.97 3dg6A1 GLU 120 HG2 -0.03 0.06 0.11 -0.04 2.34 2.43 3dg6A1 GLU 120 HG3 -0.02 0.07 -0.14 -0.04 2.34 2.21 3dg6A1 MET 121 H -0.04 0.42 -0.23 -0.55 8.47 8.07 3dg6A1 MET 121 HA 0.04 0.06 0.36 -0.75 4.52 4.21 3dg6A1 MET 121 HB2 0.19 0.04 0.10 -0.04 2.15 2.45 3dg6A1 MET 121 HB3 0.34 -0.06 -0.01 -0.04 2.03 2.26 3dg6A1 MET 121 HG2 0.07 -0.00 -0.04 -0.04 2.63 2.62 3dg6A1 MET 121 HG3 0.07 0.17 -0.09 -0.04 2.56 2.67 3dg6A1 MET 121 HE3 0.28 -0.00 -0.14 -0.04 2.10 2.20 3dg6A1 LEU 122 H -0.20 0.43 -0.27 -0.55 8.37 7.78 3dg6A1 LEU 122 HA -0.12 0.02 0.50 -0.75 4.35 4.00 3dg6A1 LEU 122 HB2 -0.47 0.14 0.13 -0.04 1.64 1.40 3dg6A1 LEU 122 HB3 -0.52 -0.06 0.05 -0.04 1.64 1.06 3dg6A1 LEU 122 HG -0.75 0.07 -0.02 -0.04 1.64 0.90 3dg6A1 LEU 122 HD13 -0.65 -0.03 -0.13 -0.04 0.93 0.08 3dg6A1 LEU 122 HD23 -0.61 -0.03 -0.04 -0.04 0.89 0.17 3dg6A1 GLY 123 H -0.23 0.23 -0.25 -0.55 8.43 7.62 3dg6A1 GLY 123 HA2 -0.18 -0.00 0.32 -0.51 4.01 3.64 3dg6A1 GLY 123 HA3 -0.50 0.12 0.59 -0.51 4.01 3.71 3dg6A1 GLY 124 H -0.27 0.37 0.24 -0.55 8.43 8.23 3dg6A1 GLY 124 HA2 -0.15 -0.02 0.14 -0.51 4.01 3.47 3dg6A1 GLY 124 HA3 -0.12 -0.01 0.33 -0.51 4.01 3.70 3dg6A1 TYR 125 H -0.11 0.19 -0.11 -0.55 8.29 7.71 3dg6A1 TYR 125 HA -0.10 0.05 0.37 -0.75 4.56 4.11 3dg6A1 TYR 125 HB2 -0.15 0.07 -0.13 -0.04 3.06 2.81 3dg6A1 TYR 125 HB3 -0.13 0.10 -0.37 -0.04 2.98 2.54 3dg6A1 TYR 125 HD2 -0.05 0.07 -0.15 -0.04 7.15 6.98 3dg6A1 TYR 125 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.77 3dg6A1 THR 126 H -0.04 0.60 0.03 -0.55 8.28 8.32 3dg6A1 THR 126 HA -0.18 0.16 0.65 -0.75 4.39 4.26 3dg6A1 THR 126 HB -0.10 0.06 -0.18 -0.04 4.32 4.06 3dg6A1 THR 126 HG23 0.04 0.02 -0.03 -0.04 1.22 1.20 3dg6A1 ASP 127 H -0.09 0.13 0.15 -0.55 8.40 8.04 3dg6A1 ASP 127 HA -0.06 0.23 0.98 -0.75 4.63 5.03 3dg6A1 ASP 127 HB2 0.01 0.01 0.15 -0.04 2.71 2.84 3dg6A1 ASP 127 HB3 -0.04 0.04 -0.05 -0.04 2.70 2.61 3dg6A1 ARG 128 H -0.10 0.24 0.09 -0.55 8.46 8.13 3dg6A1 ARG 128 HA -0.14 0.14 0.75 -0.75 4.34 4.34 3dg6A1 ARG 128 HB2 -0.44 0.02 -0.12 -0.04 1.90 1.32 3dg6A1 ARG 128 HB3 -0.77 0.03 -0.31 -0.04 1.80 0.71 3dg6A1 ARG 128 HG2 -0.18 -0.12 -0.08 -0.04 1.67 1.26 3dg6A1 ARG 128 HG3 -0.16 0.05 -0.37 -0.04 1.67 1.15 3dg6A1 ARG 128 HD2 -0.12 0.02 -0.11 -0.04 3.22 2.96 3dg6A1 ARG 128 HD3 -0.35 0.03 -0.15 -0.04 3.22 2.72 3dg6A1 MET 129 H -0.07 0.54 0.29 -0.55 8.47 8.69 3dg6A1 MET 129 HA -0.02 0.24 0.89 -0.75 4.52 4.88 3dg6A1 MET 129 HB2 0.01 -0.08 0.03 -0.04 2.15 2.08 3dg6A1 MET 129 HB3 0.02 0.10 0.09 -0.04 2.03 2.21 3dg6A1 MET 129 HG2 0.02 0.17 -0.12 -0.04 2.63 2.65 3dg6A1 MET 129 HG3 0.00 -0.07 -0.39 -0.04 2.56 2.07 3dg6A1 MET 129 HE3 0.07 0.03 -0.10 -0.04 2.10 2.06 3dg6A1 ARG 130 H 0.01 0.24 0.16 -0.55 8.46 8.32 3dg6A1 ARG 130 HA -0.00 0.26 0.76 -0.75 4.34 4.60 3dg6A1 ARG 130 HB2 0.02 -0.04 0.05 -0.04 1.90 1.88 3dg6A1 ARG 130 HB3 0.00 0.02 0.08 -0.04 1.80 1.87 3dg6A1 ARG 130 HG2 -0.00 0.09 0.04 -0.04 1.67 1.76 3dg6A1 ARG 130 HG3 -0.00 -0.02 -0.01 -0.04 1.67 1.60 3dg6A1 ARG 130 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 3dg6A1 ARG 130 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 3dg6A1 VAL 131 H -0.01 0.72 0.32 -0.55 8.24 8.72 3dg6A1 VAL 131 HA 0.01 0.25 1.00 -0.75 4.13 4.64 3dg6A1 VAL 131 HB -0.02 0.01 -0.13 -0.04 2.12 1.94 3dg6A1 VAL 131 HG13 -0.03 -0.07 -0.33 -0.04 0.97 0.50 3dg6A1 VAL 131 HG23 0.03 0.02 -0.33 -0.04 0.95 0.63 3dg6A1 SER 132 H -0.00 0.58 0.26 -0.55 8.46 8.74 3dg6A1 SER 132 HA -0.12 0.36 0.78 -0.75 4.49 4.76 3dg6A1 SER 132 HB2 0.10 0.05 -0.37 -0.04 3.95 3.68 3dg6A1 SER 132 HB3 0.06 -0.06 -0.50 -0.04 3.93 3.39 3dg6A1 HIS 133 H -0.22 0.67 0.24 -0.55 8.41 8.56 3dg6A1 HIS 133 HA -0.08 -0.04 0.88 -0.75 4.63 4.63 3dg6A1 HIS 133 HB2 -0.14 0.02 -0.11 -0.04 3.26 3.00 3dg6A1 HIS 133 HB3 0.02 0.08 0.00 -0.04 3.20 3.26 3dg6A1 HIS 133 HD2 0.17 -0.03 -0.39 -0.04 6.97 6.68 3dg6A1 HIS 133 HE1 -0.11 0.02 -0.12 -0.04 7.75 7.50 3dg6A1 MET 134 H -0.53 0.05 0.10 -0.55 8.47 7.53 3dg6A1 MET 134 HA -0.16 0.28 0.77 -0.75 4.52 4.66 3dg6A1 MET 134 HB2 -0.27 -0.05 0.09 -0.04 2.15 1.88 3dg6A1 MET 134 HB3 -0.21 0.08 -0.04 -0.04 2.03 1.81 3dg6A1 MET 134 HG2 -0.18 0.06 -0.12 -0.04 2.63 2.34 3dg6A1 MET 134 HG3 -0.20 -0.10 0.01 -0.04 2.56 2.23 3dg6A1 MET 134 HE3 -0.17 -0.02 -0.05 -0.04 2.10 1.81 3dg6A1 LEU 135 H -0.03 0.57 0.25 -0.55 8.37 8.60 3dg6A1 LEU 135 HA 0.06 0.11 0.78 -0.75 4.35 4.55 3dg6A1 LEU 135 HB2 0.02 -0.09 0.17 -0.04 1.64 1.70 3dg6A1 LEU 135 HB3 0.04 0.09 0.01 -0.04 1.64 1.73 3dg6A1 LEU 135 HG 0.23 -0.01 -0.18 -0.04 1.64 1.65 3dg6A1 LEU 135 HD13 -0.19 0.00 -0.09 -0.04 0.93 0.62 3dg6A1 LEU 135 HD23 0.10 0.02 -0.13 -0.04 0.89 0.84 3dg6A1 GLY 136 H 0.00 0.15 0.15 -0.55 8.43 8.18 3dg6A1 GLY 136 HA2 -0.11 0.06 0.57 -0.51 4.01 4.01 3dg6A1 GLY 136 HA3 -0.04 -0.05 0.42 -0.51 4.01 3.83 3dg6A1 PHE 137 H -0.20 0.48 0.24 -0.55 8.34 8.31 3dg6A1 PHE 137 HA -0.02 0.06 0.35 -0.75 4.62 4.26 3dg6A1 PHE 137 HB2 -0.06 -0.06 -0.07 -0.04 3.15 2.92 3dg6A1 PHE 137 HB3 -0.04 -0.02 -0.09 -0.04 3.06 2.88 3dg6A1 PHE 137 HD2 -0.07 0.07 -0.15 -0.04 7.28 7.09 3dg6A1 PHE 137 HE2 -0.12 0.07 -0.58 -0.04 7.38 6.71 3dg6A1 PHE 137 HZ -0.15 0.14 -0.31 -0.04 7.32 6.96 3dg6A1 ASP 138 H 0.10 0.30 0.19 -0.55 8.40 8.45 3dg6A1 ASP 138 HA 0.05 0.02 0.32 -0.75 4.63 4.27 3dg6A1 ASP 138 HB2 0.06 0.34 -0.23 -0.04 2.71 2.85 3dg6A1 ASP 138 HB3 0.05 -0.01 -0.21 -0.04 2.70 2.49 3dg6A1 ASP 139 H 0.02 0.14 0.12 -0.55 8.40 8.13 3dg6A1 ASP 139 HA 0.00 0.13 0.43 -0.75 4.63 4.45 3dg6A1 ASP 139 HB2 0.01 -0.07 0.12 -0.04 2.71 2.74 3dg6A1 ASP 139 HB3 0.00 -0.00 0.09 -0.04 2.70 2.75 3dg6A1 PRO 140 HA 0.01 0.12 0.45 -0.51 4.44 4.51 3dg6A1 PRO 140 HB2 0.00 -0.03 0.12 -0.04 2.28 2.34 3dg6A1 PRO 140 HB3 0.01 0.09 0.07 -0.04 2.02 2.14 3dg6A1 PRO 140 HG2 -0.00 0.06 0.11 -0.04 2.03 2.15 3dg6A1 PRO 140 HG3 -0.00 0.11 0.14 -0.04 2.03 2.24 3dg6A1 PRO 140 HD2 -0.00 0.07 0.23 -0.04 3.68 3.94 3dg6A1 PRO 140 HD3 -0.01 0.16 0.26 -0.04 3.65 4.01 3dg6A1 VAL 141 H 0.00 0.14 -0.10 -0.55 8.24 7.72 3dg6A1 VAL 141 HA -0.01 0.11 0.38 -0.75 4.13 3.86 3dg6A1 VAL 141 HB -0.00 0.06 0.01 -0.04 2.12 2.15 3dg6A1 VAL 141 HG13 -0.01 0.02 0.03 -0.04 0.97 0.97 3dg6A1 VAL 141 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 3dg6A1 LYS 142 H 0.01 0.09 -0.43 -0.55 8.42 7.53 3dg6A1 LYS 142 HA 0.01 0.08 0.47 -0.75 4.32 4.13 3dg6A1 LYS 142 HB2 0.02 0.08 0.05 -0.04 1.87 1.98 3dg6A1 LYS 142 HB3 0.02 0.05 0.01 -0.04 1.79 1.82 3dg6A1 LYS 142 HG2 0.01 0.05 -0.02 -0.04 1.46 1.47 3dg6A1 LYS 142 HG3 0.01 -0.10 -0.00 -0.04 1.46 1.33 3dg6A1 LYS 142 HD2 0.02 -0.13 0.07 -0.04 1.69 1.60 3dg6A1 LYS 142 HD3 0.02 0.07 0.02 -0.04 1.68 1.75 3dg6A1 LYS 142 HE2 0.01 0.04 -0.00 -0.04 2.99 3.00 3dg6A1 LYS 142 HE3 0.01 -0.04 0.01 -0.04 2.99 2.94 3dg6A1 MET 143 H 0.02 0.50 -0.19 -0.55 8.47 8.26 3dg6A1 MET 143 HA 0.02 0.07 0.43 -0.75 4.52 4.29 3dg6A1 MET 143 HB2 0.02 0.08 0.09 -0.04 2.15 2.30 3dg6A1 MET 143 HB3 0.02 -0.03 -0.05 -0.04 2.03 1.92 3dg6A1 MET 143 HG2 0.06 0.14 -0.12 -0.04 2.63 2.67 3dg6A1 MET 143 HG3 0.04 0.03 -0.26 -0.04 2.56 2.33 3dg6A1 MET 143 HE3 0.10 -0.03 -0.18 -0.04 2.10 1.94 3dg6A1 VAL 144 H 0.00 0.43 -0.14 -0.55 8.24 7.98 3dg6A1 VAL 144 HA 0.02 0.06 0.39 -0.75 4.13 3.84 3dg6A1 VAL 144 HB -0.02 0.07 0.08 -0.04 2.12 2.22 3dg6A1 VAL 144 HG13 -0.06 0.00 -0.12 -0.04 0.97 0.75 3dg6A1 VAL 144 HG23 -0.00 0.04 -0.03 -0.04 0.95 0.92 3dg6A1 ALA 145 H 0.00 0.40 -0.24 -0.55 8.40 8.02 3dg6A1 ALA 145 HA 0.01 0.04 0.41 -0.75 4.34 4.05 3dg6A1 ALA 145 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3dg6A1 GLU 146 H 0.01 0.44 -0.33 -0.55 8.60 8.17 3dg6A1 GLU 146 HA 0.02 0.01 0.42 -0.75 4.29 3.99 3dg6A1 GLU 146 HB2 0.03 0.06 0.11 -0.04 2.09 2.26 3dg6A1 GLU 146 HB3 0.02 0.14 0.15 -0.04 1.99 2.25 3dg6A1 GLU 146 HG2 0.09 -0.02 -0.03 -0.04 2.34 2.34 3dg6A1 GLU 146 HG3 0.06 -0.04 -0.21 -0.04 2.34 2.10 3dg6A1 ALA 147 H -0.06 0.50 -0.20 -0.55 8.40 8.10 3dg6A1 ALA 147 HA -0.42 -0.02 0.36 -0.75 4.34 3.51 3dg6A1 ALA 147 HB3 -0.48 0.04 0.05 -0.04 1.41 0.98 3dg6A1 GLU 148 H 0.11 0.54 -0.19 -0.55 8.60 8.51 3dg6A1 GLU 148 HA 0.37 0.05 0.38 -0.75 4.29 4.34 3dg6A1 GLU 148 HB2 0.14 0.05 0.08 -0.04 2.09 2.33 3dg6A1 GLU 148 HB3 0.08 0.07 0.12 -0.04 1.99 2.21 3dg6A1 GLU 148 HG2 0.09 -0.03 -0.15 -0.04 2.34 2.20 3dg6A1 GLU 148 HG3 0.17 0.01 0.02 -0.04 2.34 2.51 3dg6A1 ARG 149 H 0.05 0.55 -0.18 -0.55 8.46 8.33 3dg6A1 ARG 149 HA 0.03 0.01 0.41 -0.75 4.34 4.04 3dg6A1 ARG 149 HB2 0.02 0.04 0.12 -0.04 1.90 2.04 3dg6A1 ARG 149 HB3 0.03 0.10 0.18 -0.04 1.80 2.07 3dg6A1 ARG 149 HG2 0.02 -0.02 -0.23 -0.04 1.67 1.40 3dg6A1 ARG 149 HG3 0.00 -0.03 0.02 -0.04 1.67 1.63 3dg6A1 ARG 149 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.16 3dg6A1 ARG 149 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.18 3dg6A1 ILE 150 H 0.06 0.62 -0.11 -0.55 8.25 8.27 3dg6A1 ILE 150 HA 0.19 -0.01 0.42 -0.75 4.18 4.02 3dg6A1 ILE 150 HB 0.19 0.13 0.10 -0.04 1.89 2.27 3dg6A1 ILE 150 HG12 -0.11 -0.06 -0.01 -0.04 1.49 1.27 3dg6A1 ILE 150 HG13 0.00 0.10 0.07 -0.04 1.21 1.34 3dg6A1 ILE 150 HG23 -0.05 -0.03 -0.14 -0.04 0.93 0.67 3dg6A1 ILE 150 HD13 -0.41 -0.03 -0.13 -0.04 0.88 0.26 3dg6A1 ARG 151 H 0.16 0.60 -0.18 -0.55 8.46 8.48 3dg6A1 ARG 151 HA 0.11 0.02 0.47 -0.75 4.34 4.18 3dg6A1 ARG 151 HB2 0.15 0.03 0.08 -0.04 1.90 2.12 3dg6A1 ARG 151 HB3 0.09 0.02 0.12 -0.04 1.80 1.99 3dg6A1 ARG 151 HG2 0.07 -0.06 -0.25 -0.04 1.67 1.39 3dg6A1 ARG 151 HG3 0.04 0.05 -0.10 -0.04 1.67 1.62 3dg6A1 ARG 151 HD2 -0.18 -0.01 -0.04 -0.04 3.22 2.95 3dg6A1 ARG 151 HD3 -0.12 -0.05 -0.08 -0.04 3.22 2.93 3dg6A1 GLU 152 H 0.07 0.55 -0.10 -0.55 8.60 8.57 3dg6A1 GLU 152 HA 0.03 0.07 0.49 -0.75 4.29 4.13 3dg6A1 GLU 152 HB2 0.02 0.09 0.16 -0.04 2.09 2.32 3dg6A1 GLU 152 HB3 0.01 -0.06 0.02 -0.04 1.99 1.91 3dg6A1 GLU 152 HG2 0.10 0.11 0.08 -0.04 2.34 2.59 3dg6A1 GLU 152 HG3 0.05 -0.07 0.01 -0.04 2.34 2.30 3dg6A1 THR 153 H -0.06 0.53 -0.09 -0.55 8.28 8.11 3dg6A1 THR 153 HA -0.20 0.06 0.50 -0.75 4.39 3.99 3dg6A1 THR 153 HB -0.48 -0.01 0.15 -0.04 4.32 3.94 3dg6A1 THR 153 HG23 -0.90 -0.02 -0.07 -0.04 1.22 0.19 3dg6A1 TYR 154 H -0.00 0.50 -0.01 -0.55 8.29 8.23 3dg6A1 TYR 154 HA 0.00 0.27 0.95 -0.75 4.56 5.03 3dg6A1 TYR 154 HB2 -0.05 0.04 0.06 -0.04 3.06 3.07 3dg6A1 TYR 154 HB3 -0.02 -0.08 0.03 -0.04 2.98 2.87 3dg6A1 TYR 154 HD2 -0.03 0.16 0.09 -0.04 7.15 7.32 3dg6A1 TYR 154 HE2 -0.03 -0.01 -0.01 -0.04 6.85 6.75 3dg6A1 GLY 155 H 0.05 0.46 -0.15 -0.55 8.43 8.23 3dg6A1 GLY 155 HA2 0.03 0.22 0.31 -0.51 4.01 4.07 3dg6A1 GLY 155 HA3 0.04 -0.13 0.45 -0.51 4.01 3.86 3dg6A1 ILE 156 H 0.06 0.08 -0.27 -0.55 8.25 7.57 3dg6A1 ILE 156 HA -0.08 0.04 0.49 -0.75 4.18 3.89 3dg6A1 ILE 156 HB -0.09 0.01 -0.10 -0.04 1.89 1.68 3dg6A1 ILE 156 HG12 -0.06 0.01 -0.15 -0.04 1.49 1.24 3dg6A1 ILE 156 HG13 0.04 0.00 -0.20 -0.04 1.21 1.01 3dg6A1 ILE 156 HG23 -0.49 0.04 -0.17 -0.04 0.93 0.27 3dg6A1 ILE 156 HD13 -0.14 -0.02 -0.16 -0.04 0.88 0.52 3dg6A1 ASN 157 H -0.12 0.18 0.29 -0.55 8.53 8.33 3dg6A1 ASN 157 HA -0.08 0.22 0.92 -0.75 4.76 5.06 3dg6A1 ASN 157 HB2 -0.03 -0.03 0.15 -0.04 2.88 2.93 3dg6A1 ASN 157 HB3 -0.01 0.06 0.29 -0.04 2.79 3.09 3dg6A1 ASN 157 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.96 3dg6A1 ASN 157 HD22 0.00 -0.05 0.05 -0.04 7.74 7.70 3dg6A1 THR 158 H -0.39 0.20 0.07 -0.55 8.28 7.61 3dg6A1 THR 158 HA -0.02 0.27 1.02 -0.75 4.39 4.90 3dg6A1 THR 158 HB -0.06 0.04 0.05 -0.04 4.32 4.32 3dg6A1 THR 158 HG23 0.22 -0.03 -0.25 -0.04 1.22 1.12 3dg6A1 PHE 159 H 0.13 0.70 0.25 -0.55 8.34 8.87 3dg6A1 PHE 159 HA -0.03 0.15 1.03 -0.75 4.62 5.01 3dg6A1 PHE 159 HB2 -0.03 0.06 0.06 -0.04 3.15 3.19 3dg6A1 PHE 159 HB3 -0.03 -0.04 -0.08 -0.04 3.06 2.86 3dg6A1 PHE 159 HD2 -0.04 0.05 -0.16 -0.04 7.28 7.08 3dg6A1 PHE 159 HE2 -0.20 0.03 -0.13 -0.04 7.38 7.04 3dg6A1 PHE 159 HZ -0.12 0.05 -0.07 -0.04 7.32 7.14 3dg6A1 LYS 160 H -0.10 0.59 0.13 -0.55 8.42 8.49 3dg6A1 LYS 160 HA -0.70 0.22 0.82 -0.75 4.32 3.90 3dg6A1 LYS 160 HB2 -0.98 0.01 -0.20 -0.04 1.87 0.67 3dg6A1 LYS 160 HB3 -0.34 -0.10 -0.02 -0.04 1.79 1.29 3dg6A1 LYS 160 HG2 -0.30 -0.02 -0.40 -0.04 1.46 0.70 3dg6A1 LYS 160 HG3 -0.65 0.04 -0.39 -0.04 1.46 0.42 3dg6A1 LYS 160 HD2 -0.08 -0.01 -0.28 -0.04 1.69 1.28 3dg6A1 LYS 160 HD3 -0.12 0.04 -0.22 -0.04 1.68 1.33 3dg6A1 LYS 160 HE2 -0.18 -0.04 -0.14 -0.04 2.99 2.60 3dg6A1 LYS 160 HE3 -0.19 -0.01 -0.17 -0.04 2.99 2.59 3dg6A1 VAL 161 H -0.12 0.69 0.30 -0.55 8.24 8.56 3dg6A1 VAL 161 HA -0.03 0.09 0.72 -0.75 4.13 4.16 3dg6A1 VAL 161 HB 0.01 -0.06 0.09 -0.04 2.12 2.13 3dg6A1 VAL 161 HG13 0.04 0.03 -0.16 -0.04 0.97 0.84 3dg6A1 VAL 161 HG23 0.03 0.03 -0.04 -0.04 0.95 0.93 3dg6A1 LYS 162 H -0.02 0.62 0.32 -0.55 8.42 8.78 3dg6A1 LYS 162 HA -0.12 0.11 0.73 -0.75 4.32 4.28 3dg6A1 LYS 162 HB2 -0.08 0.12 0.31 -0.04 1.87 2.18 3dg6A1 LYS 162 HB3 -0.36 -0.07 0.13 -0.04 1.79 1.45 3dg6A1 LYS 162 HG2 -0.16 0.03 -0.15 -0.04 1.46 1.14 3dg6A1 LYS 162 HG3 -0.23 -0.02 -0.04 -0.04 1.46 1.13 3dg6A1 LYS 162 HD2 -0.26 -0.06 0.01 -0.04 1.69 1.35 3dg6A1 LYS 162 HD3 -0.20 0.03 -0.04 -0.04 1.68 1.43 3dg6A1 LYS 162 HE2 -0.26 -0.02 -0.13 -0.04 2.99 2.53 3dg6A1 LYS 162 HE3 -0.40 0.00 -0.13 -0.04 2.99 2.41 3dg6A1 VAL 163 H -0.12 0.65 0.34 -0.55 8.24 8.57 3dg6A1 VAL 163 HA 0.06 0.17 0.81 -0.75 4.13 4.42 3dg6A1 VAL 163 HB -0.36 -0.19 0.16 -0.04 2.12 1.69 3dg6A1 VAL 163 HG13 0.05 0.05 -0.30 -0.04 0.97 0.74 3dg6A1 VAL 163 HG23 -0.50 0.01 -0.26 -0.04 0.95 0.16 3dg6A1 GLY 164 H -0.94 0.07 0.19 -0.55 8.43 7.20 3dg6A1 GLY 164 HA2 -2.28 -0.02 0.29 -0.51 4.01 1.49 3dg6A1 GLY 164 HA3 -0.56 0.31 1.00 -0.51 4.01 4.25 3dg6A1 ARG 165 H -0.08 -0.10 0.08 -0.55 8.46 7.81 3dg6A1 ARG 165 HA -0.06 0.27 0.75 -0.75 4.34 4.54 3dg6A1 ARG 165 HB2 -0.18 -0.09 -0.03 -0.04 1.90 1.56 3dg6A1 ARG 165 HB3 -0.18 0.07 0.01 -0.04 1.80 1.66 3dg6A1 ARG 165 HG2 -0.73 0.10 -0.14 -0.04 1.67 0.86 3dg6A1 ARG 165 HG3 -1.31 -0.06 -0.26 -0.04 1.67 0.00 3dg6A1 ARG 165 HD2 -0.46 0.04 -0.07 -0.04 3.22 2.68 3dg6A1 ARG 165 HD3 -1.39 0.01 -0.11 -0.04 3.22 1.68 3dg6A1 ARG 166 H 0.01 0.27 0.13 -0.55 8.46 8.33 3dg6A1 ARG 166 HA 0.10 -0.08 0.62 -0.75 4.34 4.24 3dg6A1 ARG 166 HB2 0.04 0.06 0.08 -0.04 1.90 2.04 3dg6A1 ARG 166 HB3 0.04 -0.01 0.02 -0.04 1.80 1.81 3dg6A1 ARG 166 HG2 0.12 -0.08 -0.08 -0.04 1.67 1.59 3dg6A1 ARG 166 HG3 0.18 0.07 -0.35 -0.04 1.67 1.52 3dg6A1 ARG 166 HD2 0.06 0.06 -0.01 -0.04 3.22 3.29 3dg6A1 ARG 166 HD3 0.04 -0.03 -0.00 -0.04 3.22 3.20 3dg6A1 PRO 167 HA 0.01 0.10 0.41 -0.51 4.44 4.45 3dg6A1 PRO 167 HB2 -0.02 -0.09 0.08 -0.04 2.28 2.21 3dg6A1 PRO 167 HB3 -0.01 0.12 0.13 -0.04 2.02 2.22 3dg6A1 PRO 167 HG2 -0.00 -0.13 0.01 -0.04 2.03 1.87 3dg6A1 PRO 167 HG3 -0.01 0.12 0.07 -0.04 2.03 2.18 3dg6A1 PRO 167 HD2 -0.01 0.15 0.37 -0.04 3.68 4.15 3dg6A1 PRO 167 HD3 -0.00 0.14 0.20 -0.04 3.65 3.95 3dg6A1 VAL 168 H -0.07 0.19 0.19 -0.55 8.24 7.99 3dg6A1 VAL 168 HA 0.11 0.23 0.49 -0.75 4.13 4.21 3dg6A1 VAL 168 HB -0.24 0.01 0.12 -0.04 2.12 1.97 3dg6A1 VAL 168 HG13 -0.54 0.01 -0.06 -0.04 0.97 0.34 3dg6A1 VAL 168 HG23 -0.72 0.02 0.09 -0.04 0.95 0.30 3dg6A1 GLN 169 H -0.04 0.10 -0.22 -0.55 8.47 7.76 3dg6A1 GLN 169 HA -0.01 0.07 0.31 -0.75 4.36 3.97 3dg6A1 GLN 169 HB2 -0.01 -0.01 -0.01 -0.04 2.15 2.07 3dg6A1 GLN 169 HB3 -0.01 0.07 -0.02 -0.04 2.02 2.02 3dg6A1 GLN 169 HG2 -0.02 0.07 0.00 -0.04 2.40 2.41 3dg6A1 GLN 169 HG3 -0.03 0.07 0.01 -0.04 2.39 2.40 3dg6A1 GLN 169 HE21 -0.10 -0.01 -0.03 -0.04 6.97 6.80 3dg6A1 GLN 169 HE22 -0.06 0.10 -0.05 -0.04 7.69 7.63 3dg6A1 LEU 170 H 0.03 0.40 -0.58 -0.55 8.37 7.67 3dg6A1 LEU 170 HA 0.01 0.06 0.39 -0.75 4.35 4.06 3dg6A1 LEU 170 HB2 0.00 0.03 -0.02 -0.04 1.64 1.61 3dg6A1 LEU 170 HB3 0.02 0.01 -0.04 -0.04 1.64 1.58 3dg6A1 LEU 170 HG -0.02 -0.02 0.01 -0.04 1.64 1.57 3dg6A1 LEU 170 HD13 -0.07 0.00 -0.09 -0.04 0.93 0.73 3dg6A1 LEU 170 HD23 -0.05 -0.02 -0.19 -0.04 0.89 0.60 3dg6A1 ASP 171 H 0.14 0.29 -0.07 -0.55 8.40 8.21 3dg6A1 ASP 171 HA 0.08 0.12 0.54 -0.75 4.63 4.62 3dg6A1 ASP 171 HB2 0.50 0.10 0.18 -0.04 2.71 3.44 3dg6A1 ASP 171 HB3 0.23 0.02 0.04 -0.04 2.70 2.95 3dg6A1 THR 172 H 0.11 0.44 -0.03 -0.55 8.28 8.25 3dg6A1 THR 172 HA 0.11 0.06 0.37 -0.75 4.39 4.18 3dg6A1 THR 172 HB 0.03 0.07 -0.02 -0.04 4.32 4.36 3dg6A1 THR 172 HG23 0.02 0.03 -0.01 -0.04 1.22 1.23 3dg6A1 ALA 173 H 0.04 0.40 -0.45 -0.55 8.40 7.85 3dg6A1 ALA 173 HA 0.02 0.06 0.45 -0.75 4.34 4.12 3dg6A1 ALA 173 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 3dg6A1 VAL 174 H 0.04 0.30 -0.22 -0.55 8.24 7.82 3dg6A1 VAL 174 HA 0.02 0.02 0.44 -0.75 4.13 3.86 3dg6A1 VAL 174 HB 0.05 0.14 0.22 -0.04 2.12 2.49 3dg6A1 VAL 174 HG13 0.04 -0.00 -0.14 -0.04 0.97 0.83 3dg6A1 VAL 174 HG23 0.02 0.06 0.12 -0.04 0.95 1.12 3dg6A1 VAL 175 H 0.07 0.50 -0.08 -0.55 8.24 8.18 3dg6A1 VAL 175 HA 0.06 0.03 0.36 -0.75 4.13 3.83 3dg6A1 VAL 175 HB 0.08 0.07 0.06 -0.04 2.12 2.29 3dg6A1 VAL 175 HG13 0.08 0.00 -0.11 -0.04 0.97 0.90 3dg6A1 VAL 175 HG23 0.10 0.04 -0.02 -0.04 0.95 1.02 3dg6A1 ARG 176 H 0.05 0.43 -0.31 -0.55 8.46 8.08 3dg6A1 ARG 176 HA 0.04 0.06 0.44 -0.75 4.34 4.13 3dg6A1 ARG 176 HB2 0.03 0.07 0.11 -0.04 1.90 2.07 3dg6A1 ARG 176 HB3 0.02 0.06 0.13 -0.04 1.80 1.97 3dg6A1 ARG 176 HG2 0.01 -0.02 -0.15 -0.04 1.67 1.47 3dg6A1 ARG 176 HG3 0.02 -0.00 0.03 -0.04 1.67 1.68 3dg6A1 ARG 176 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3dg6A1 ARG 176 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 3dg6A1 ALA 177 H 0.02 0.50 -0.22 -0.55 8.40 8.16 3dg6A1 ALA 177 HA -0.01 0.01 0.40 -0.75 4.34 3.99 3dg6A1 ALA 177 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 3dg6A1 LEU 178 H 0.05 0.45 -0.25 -0.55 8.37 8.08 3dg6A1 LEU 178 HA 0.10 0.01 0.45 -0.75 4.35 4.16 3dg6A1 LEU 178 HB2 0.09 0.14 0.14 -0.04 1.64 1.97 3dg6A1 LEU 178 HB3 0.16 0.00 -0.05 -0.04 1.64 1.72 3dg6A1 LEU 178 HG 0.04 0.10 -0.01 -0.04 1.64 1.74 3dg6A1 LEU 178 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 3dg6A1 LEU 178 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 3dg6A1 ARG 179 H 0.08 0.49 -0.09 -0.55 8.46 8.39 3dg6A1 ARG 179 HA 0.13 0.12 0.43 -0.75 4.34 4.26 3dg6A1 ARG 179 HB2 0.08 0.03 0.12 -0.04 1.90 2.09 3dg6A1 ARG 179 HB3 0.05 0.03 0.14 -0.04 1.80 1.98 3dg6A1 ARG 179 HG2 0.05 -0.02 0.01 -0.04 1.67 1.67 3dg6A1 ARG 179 HG3 0.05 -0.06 -0.16 -0.04 1.67 1.46 3dg6A1 ARG 179 HD2 0.06 -0.09 -0.10 -0.04 3.22 3.04 3dg6A1 ARG 179 HD3 0.10 0.07 0.10 -0.04 3.22 3.44 3dg6A1 GLU 180 H 0.02 0.46 -0.26 -0.55 8.60 8.27 3dg6A1 GLU 180 HA 0.01 0.05 0.52 -0.75 4.29 4.11 3dg6A1 GLU 180 HB2 -0.02 0.06 0.14 -0.04 2.09 2.22 3dg6A1 GLU 180 HB3 -0.02 -0.06 0.01 -0.04 1.99 1.88 3dg6A1 GLU 180 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 3dg6A1 GLU 180 HG3 0.01 0.16 0.04 -0.04 2.34 2.51 3dg6A1 ARG 181 H -0.08 0.41 -0.19 -0.55 8.46 8.05 3dg6A1 ARG 181 HA -0.20 0.02 0.48 -0.75 4.34 3.89 3dg6A1 ARG 181 HB2 -0.25 -0.04 0.12 -0.04 1.90 1.68 3dg6A1 ARG 181 HB3 -0.44 0.08 0.18 -0.04 1.80 1.58 3dg6A1 ARG 181 HG2 -0.63 -0.08 -0.04 -0.04 1.67 0.88 3dg6A1 ARG 181 HG3 -1.47 0.04 -0.25 -0.04 1.67 -0.05 3dg6A1 ARG 181 HD2 -0.29 0.05 0.13 -0.04 3.22 3.07 3dg6A1 ARG 181 HD3 -0.23 -0.06 0.02 -0.04 3.22 2.91 3dg6A1 PHE 182 H 0.04 0.44 -0.11 -0.55 8.34 8.16 3dg6A1 PHE 182 HA 0.03 0.18 0.93 -0.75 4.62 5.00 3dg6A1 PHE 182 HB2 0.05 0.12 -0.01 -0.04 3.15 3.27 3dg6A1 PHE 182 HB3 0.06 -0.07 -0.03 -0.04 3.06 2.98 3dg6A1 PHE 182 HD2 0.01 0.09 -0.03 -0.04 7.28 7.32 3dg6A1 PHE 182 HE2 -0.06 -0.05 -0.07 -0.04 7.38 7.16 3dg6A1 PHE 182 HZ -0.08 -0.09 -0.23 -0.04 7.32 6.88 3dg6A1 GLY 183 H 0.09 0.39 -0.09 -0.55 8.43 8.28 3dg6A1 GLY 183 HA2 0.06 0.13 0.39 -0.51 4.01 4.08 3dg6A1 GLY 183 HA3 0.07 -0.03 0.47 -0.51 4.01 4.01 3dg6A1 ASP 184 H 0.06 0.11 0.18 -0.55 8.40 8.20 3dg6A1 ASP 184 HA 0.07 0.24 0.65 -0.75 4.63 4.83 3dg6A1 ASP 184 HB2 0.04 0.03 0.20 -0.04 2.71 2.93 3dg6A1 ASP 184 HB3 0.04 -0.02 0.11 -0.04 2.70 2.79 3dg6A1 ALA 185 H 0.11 0.34 -0.52 -0.55 8.40 7.78 3dg6A1 ALA 185 HA 0.06 0.05 0.52 -0.75 4.34 4.21 3dg6A1 ALA 185 HB3 0.11 0.01 0.09 -0.04 1.41 1.58 3dg6A1 ILE 186 H 0.10 0.22 -0.38 -0.55 8.25 7.64 3dg6A1 ILE 186 HA 0.04 0.30 1.01 -0.75 4.18 4.78 3dg6A1 ILE 186 HB 0.10 0.01 -0.06 -0.04 1.89 1.90 3dg6A1 ILE 186 HG12 0.17 0.05 -0.14 -0.04 1.49 1.53 3dg6A1 ILE 186 HG13 0.13 -0.00 -0.38 -0.04 1.21 0.91 3dg6A1 ILE 186 HG23 -0.12 -0.02 -0.24 -0.04 0.93 0.50 3dg6A1 ILE 186 HD13 0.06 -0.03 -0.20 -0.04 0.88 0.66 3dg6A1 GLU 187 H 0.06 0.60 0.43 -0.55 8.60 9.15 3dg6A1 GLU 187 HA 0.08 0.19 0.83 -0.75 4.29 4.64 3dg6A1 GLU 187 HB2 0.10 -0.13 0.19 -0.04 2.09 2.21 3dg6A1 GLU 187 HB3 0.11 -0.04 0.05 -0.04 1.99 2.07 3dg6A1 GLU 187 HG2 0.04 0.07 -0.00 -0.04 2.34 2.41 3dg6A1 GLU 187 HG3 0.04 0.08 -0.01 -0.04 2.34 2.41 3dg6A1 LEU 188 H 0.13 0.32 0.27 -0.55 8.37 8.55 3dg6A1 LEU 188 HA 0.20 0.28 1.08 -0.75 4.35 5.15 3dg6A1 LEU 188 HB2 0.12 0.13 0.06 -0.04 1.64 1.90 3dg6A1 LEU 188 HB3 0.12 -0.07 -0.00 -0.04 1.64 1.64 3dg6A1 LEU 188 HG 0.14 0.06 -0.44 -0.04 1.64 1.37 3dg6A1 LEU 188 HD13 0.11 0.00 -0.10 -0.04 0.93 0.90 3dg6A1 LEU 188 HD23 0.14 -0.01 0.01 -0.04 0.89 0.98 3dg6A1 TYR 189 H 0.09 0.54 0.43 -0.55 8.29 8.79 3dg6A1 TYR 189 HA 0.07 0.12 0.59 -0.75 4.56 4.59 3dg6A1 TYR 189 HB2 0.15 0.10 0.17 -0.04 3.06 3.44 3dg6A1 TYR 189 HB3 0.14 -0.02 0.11 -0.04 2.98 3.17 3dg6A1 TYR 189 HD2 0.08 0.00 -0.33 -0.04 7.15 6.86 3dg6A1 TYR 189 HE2 -0.02 -0.02 -0.29 -0.04 6.85 6.47 3dg6A1 VAL 190 H 0.19 0.45 0.25 -0.55 8.24 8.57 3dg6A1 VAL 190 HA -0.06 0.29 1.12 -0.75 4.13 4.72 3dg6A1 VAL 190 HB 0.00 -0.03 -0.03 -0.04 2.12 2.02 3dg6A1 VAL 190 HG13 0.08 0.00 -0.21 -0.04 0.97 0.81 3dg6A1 VAL 190 HG23 0.11 -0.01 0.03 -0.04 0.95 1.04 3dg6A1 ASP 191 H -0.11 0.71 0.24 -0.55 8.40 8.69 3dg6A1 ASP 191 HA -0.12 0.25 0.90 -0.75 4.63 4.90 3dg6A1 ASP 191 HB2 -0.14 0.02 -0.21 -0.04 2.71 2.34 3dg6A1 ASP 191 HB3 -0.17 0.02 0.02 -0.04 2.70 2.54 3dg6A1 GLY 192 H -0.15 0.59 0.02 -0.55 8.43 8.33 3dg6A1 GLY 192 HA2 -0.37 0.17 0.50 -0.51 4.01 3.80 3dg6A1 GLY 192 HA3 -0.34 0.03 0.29 -0.51 4.01 3.48 3dg6A1 ASN 193 H -0.12 0.06 -0.10 -0.55 8.53 7.82 3dg6A1 ASN 193 HA -0.07 -0.04 0.31 -0.75 4.76 4.21 3dg6A1 ASN 193 HB2 -0.06 0.05 -0.13 -0.04 2.88 2.70 3dg6A1 ASN 193 HB3 -0.01 -0.01 0.22 -0.04 2.79 2.95 3dg6A1 ASN 193 HD21 -0.28 0.01 -0.06 -0.04 7.03 6.66 3dg6A1 ASN 193 HD22 -0.12 0.03 0.00 -0.04 7.74 7.61 3dg6A1 ARG 194 H -0.01 0.60 -0.23 -0.55 8.46 8.26 3dg6A1 ARG 194 HA 0.06 -0.08 -0.29 -0.75 4.34 3.28 3dg6A1 ARG 194 HB2 0.02 0.24 0.06 -0.04 1.90 2.18 3dg6A1 ARG 194 HB3 0.04 -0.11 0.04 -0.04 1.80 1.73 3dg6A1 ARG 194 HG2 0.03 -0.05 -0.15 -0.04 1.67 1.46 3dg6A1 ARG 194 HG3 0.01 -0.05 -0.56 -0.04 1.67 1.02 3dg6A1 ARG 194 HD2 0.03 -0.13 0.01 -0.04 3.22 3.08 3dg6A1 ARG 194 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.10 3dg6A1 GLY 195 H -0.09 0.48 -0.42 -0.55 8.43 7.85 3dg6A1 GLY 195 HA2 0.01 0.05 0.39 -0.51 4.01 3.96 3dg6A1 GLY 195 HA3 -0.11 0.07 0.44 -0.51 4.01 3.90 3dg6A1 TRP 196 H 0.11 0.40 0.08 -0.55 7.97 8.02 3dg6A1 TRP 196 HA 0.03 0.18 0.89 -0.75 4.62 4.97 3dg6A1 TRP 196 HB2 0.06 0.11 -0.04 -0.04 3.23 3.32 3dg6A1 TRP 196 HB3 0.04 -0.11 0.02 -0.04 3.23 3.14 3dg6A1 TRP 196 HD1 0.02 0.16 -0.26 -0.04 7.22 7.09 3dg6A1 TRP 196 HE1 -0.01 0.60 -0.03 -0.04 10.20 10.71 3dg6A1 TRP 196 HE3 0.06 0.00 -0.06 -0.04 7.59 7.55 3dg6A1 TRP 196 HZ2 0.01 0.00 0.12 -0.04 7.44 7.53 3dg6A1 TRP 196 HZ3 0.05 0.06 -0.06 -0.04 7.13 7.13 3dg6A1 TRP 196 HH2 0.03 0.06 -0.05 -0.04 7.19 7.19 3dg6A1 SER 197 H 0.19 0.04 0.16 -0.55 8.46 8.30 3dg6A1 SER 197 HA 0.11 0.22 0.63 -0.75 4.49 4.70 3dg6A1 SER 197 HB2 0.05 0.01 0.17 -0.04 3.95 4.14 3dg6A1 SER 197 HB3 0.07 0.16 0.14 -0.04 3.93 4.25 3dg6A1 ALA 198 H 0.07 0.21 0.12 -0.55 8.40 8.24 3dg6A1 ALA 198 HA 0.11 0.11 0.32 -0.75 4.34 4.12 3dg6A1 ALA 198 HB3 0.03 0.05 -0.04 -0.04 1.41 1.41 3dg6A1 ALA 199 H 0.02 0.07 -0.14 -0.55 8.40 7.80 3dg6A1 ALA 199 HA -0.01 0.17 0.41 -0.75 4.34 4.16 3dg6A1 ALA 199 HB3 -0.01 0.03 0.05 -0.04 1.41 1.43 3dg6A1 GLU 200 H -0.03 0.03 -0.25 -0.55 8.60 7.81 3dg6A1 GLU 200 HA -0.21 0.08 0.42 -0.75 4.29 3.83 3dg6A1 GLU 200 HB2 -0.11 0.02 0.12 -0.04 2.09 2.07 3dg6A1 GLU 200 HB3 -0.57 0.01 0.03 -0.04 1.99 1.43 3dg6A1 GLU 200 HG2 -0.13 0.04 0.05 -0.04 2.34 2.26 3dg6A1 GLU 200 HG3 -0.05 -0.06 0.07 -0.04 2.34 2.26 3dg6A1 SER 201 H 0.02 0.49 -0.35 -0.55 8.46 8.08 3dg6A1 SER 201 HA -0.04 -0.02 0.31 -0.75 4.49 3.99 3dg6A1 SER 201 HB2 0.17 0.19 0.04 -0.04 3.95 4.31 3dg6A1 SER 201 HB3 0.32 -0.04 -0.11 -0.04 3.93 4.06 3dg6A1 LEU 202 H -0.00 0.45 -0.23 -0.55 8.37 8.05 3dg6A1 LEU 202 HA 0.03 0.08 0.37 -0.75 4.35 4.08 3dg6A1 LEU 202 HB2 0.02 0.05 0.09 -0.04 1.64 1.75 3dg6A1 LEU 202 HB3 -0.02 0.05 0.13 -0.04 1.64 1.76 3dg6A1 LEU 202 HG -0.01 -0.04 -0.23 -0.04 1.64 1.33 3dg6A1 LEU 202 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 3dg6A1 LEU 202 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 3dg6A1 ARG 203 H -0.10 0.43 -0.14 -0.55 8.46 8.10 3dg6A1 ARG 203 HA -0.07 0.06 0.39 -0.75 4.34 3.97 3dg6A1 ARG 203 HB2 -0.18 0.05 0.16 -0.04 1.90 1.89 3dg6A1 ARG 203 HB3 -0.12 -0.05 0.02 -0.04 1.80 1.62 3dg6A1 ARG 203 HG2 -0.06 0.01 0.03 -0.04 1.67 1.61 3dg6A1 ARG 203 HG3 -0.07 0.11 0.08 -0.04 1.67 1.76 3dg6A1 ARG 203 HD2 -0.06 -0.00 -0.03 -0.04 3.22 3.09 3dg6A1 ARG 203 HD3 -0.10 -0.06 -0.05 -0.04 3.22 2.96 3dg6A1 ALA 204 H -0.29 0.53 -0.24 -0.55 8.40 7.85 3dg6A1 ALA 204 HA -0.18 -0.02 0.39 -0.75 4.34 3.77 3dg6A1 ALA 204 HB3 -0.56 0.00 0.07 -0.04 1.41 0.88 3dg6A1 MET 205 H -0.01 0.62 -0.07 -0.55 8.47 8.47 3dg6A1 MET 205 HA 0.08 0.00 0.36 -0.75 4.52 4.20 3dg6A1 MET 205 HB2 0.06 0.11 0.09 -0.04 2.15 2.37 3dg6A1 MET 205 HB3 0.08 0.00 -0.03 -0.04 2.03 2.04 3dg6A1 MET 205 HG2 0.17 0.17 0.04 -0.04 2.63 2.97 3dg6A1 MET 205 HG3 0.16 -0.01 -0.07 -0.04 2.56 2.60 3dg6A1 MET 205 HE3 0.11 0.03 -0.10 -0.04 2.10 2.10 3dg6A1 ARG 206 H -0.01 0.58 -0.22 -0.55 8.46 8.26 3dg6A1 ARG 206 HA 0.01 0.05 0.43 -0.75 4.34 4.08 3dg6A1 ARG 206 HB2 -0.02 0.07 0.15 -0.04 1.90 2.05 3dg6A1 ARG 206 HB3 -0.01 -0.05 0.01 -0.04 1.80 1.71 3dg6A1 ARG 206 HG2 0.00 0.08 0.03 -0.04 1.67 1.74 3dg6A1 ARG 206 HG3 -0.01 -0.08 -0.06 -0.04 1.67 1.48 3dg6A1 ARG 206 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.16 3dg6A1 ARG 206 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 3dg6A1 GLU 207 H -0.03 0.44 -0.22 -0.55 8.60 8.25 3dg6A1 GLU 207 HA -0.01 0.03 0.45 -0.75 4.29 4.01 3dg6A1 GLU 207 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.11 3dg6A1 GLU 207 HB3 -0.03 0.12 0.15 -0.04 1.99 2.19 3dg6A1 GLU 207 HG2 0.00 0.01 -0.18 -0.04 2.34 2.14 3dg6A1 GLU 207 HG3 -0.01 0.00 0.08 -0.04 2.34 2.37 3dg6A1 MET 208 H 0.02 0.33 -0.43 -0.55 8.47 7.84 3dg6A1 MET 208 HA 0.03 0.13 0.74 -0.75 4.52 4.67 3dg6A1 MET 208 HB2 0.07 0.06 0.06 -0.04 2.15 2.30 3dg6A1 MET 208 HB3 0.06 -0.07 0.12 -0.04 2.03 2.11 3dg6A1 MET 208 HG2 0.05 0.03 -0.06 -0.04 2.63 2.61 3dg6A1 MET 208 HG3 0.05 0.17 -0.02 -0.04 2.56 2.72 3dg6A1 MET 208 HE3 0.19 -0.01 -0.21 -0.04 2.10 2.03 3dg6A1 ALA 209 H 0.02 0.41 -0.50 -0.55 8.40 7.78 3dg6A1 ALA 209 HA 0.03 0.04 0.39 -0.75 4.34 4.04 3dg6A1 ALA 209 HB3 0.02 0.00 0.14 -0.04 1.41 1.52 3dg6A1 ASP 210 H 0.02 0.13 -0.41 -0.55 8.40 7.60 3dg6A1 ASP 210 HA 0.02 0.18 0.73 -0.75 4.63 4.81 3dg6A1 ASP 210 HB2 0.02 0.01 0.13 -0.04 2.71 2.83 3dg6A1 ASP 210 HB3 0.01 -0.01 0.02 -0.04 2.70 2.68 3dg6A1 LEU 211 H 0.03 0.51 -0.31 -0.55 8.37 8.06 3dg6A1 LEU 211 HA 0.04 0.21 0.72 -0.75 4.35 4.56 3dg6A1 LEU 211 HB2 0.05 0.08 0.03 -0.04 1.64 1.76 3dg6A1 LEU 211 HB3 0.06 0.00 0.06 -0.04 1.64 1.72 3dg6A1 LEU 211 HG 0.04 -0.08 -0.07 -0.04 1.64 1.48 3dg6A1 LEU 211 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.80 3dg6A1 LEU 211 HD23 0.04 0.03 -0.13 -0.04 0.89 0.79 3dg6A1 ASP 212 H 0.03 0.14 -0.31 -0.55 8.40 7.71 3dg6A1 ASP 212 HA 0.01 0.04 0.26 -0.75 4.63 4.20 3dg6A1 ASP 212 HB2 0.02 -0.01 -0.12 -0.04 2.71 2.56 3dg6A1 ASP 212 HB3 0.03 0.14 -0.05 -0.04 2.70 2.78 3dg6A1 LEU 213 H 0.04 0.04 -0.12 -0.55 8.37 7.78 3dg6A1 LEU 213 HA 0.07 0.26 0.58 -0.75 4.35 4.51 3dg6A1 LEU 213 HB2 0.06 -0.03 0.03 -0.04 1.64 1.66 3dg6A1 LEU 213 HB3 0.10 -0.04 0.03 -0.04 1.64 1.69 3dg6A1 LEU 213 HG 0.07 0.03 -0.13 -0.04 1.64 1.57 3dg6A1 LEU 213 HD13 0.10 -0.03 -0.07 -0.04 0.93 0.89 3dg6A1 LEU 213 HD23 0.10 0.01 -0.21 -0.04 0.89 0.75 3dg6A1 LEU 214 H 0.03 0.56 0.44 -0.55 8.37 8.86 3dg6A1 LEU 214 HA -0.26 0.14 0.53 -0.75 4.35 4.00 3dg6A1 LEU 214 HB2 -0.22 -0.09 0.07 -0.04 1.64 1.35 3dg6A1 LEU 214 HB3 -0.75 -0.02 0.03 -0.04 1.64 0.86 3dg6A1 LEU 214 HG -0.02 0.09 0.19 -0.04 1.64 1.85 3dg6A1 LEU 214 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.85 3dg6A1 LEU 214 HD23 -0.12 0.02 -0.00 -0.04 0.89 0.74 3dg6A1 PHE 215 H 0.10 0.10 0.11 -0.55 8.34 8.10 3dg6A1 PHE 215 HA -0.04 0.38 0.71 -0.75 4.62 4.92 3dg6A1 PHE 215 HB2 -0.13 -0.14 -0.15 -0.04 3.15 2.70 3dg6A1 PHE 215 HB3 -0.11 -0.06 -0.12 -0.04 3.06 2.74 3dg6A1 PHE 215 HD2 -0.54 -0.02 -0.15 -0.04 7.28 6.54 3dg6A1 PHE 215 HE2 -0.30 -0.00 -0.11 -0.04 7.38 6.92 3dg6A1 PHE 215 HZ -0.53 0.04 -0.11 -0.04 7.32 6.68 3dg6A1 ALA 216 H 0.09 0.62 0.23 -0.55 8.40 8.79 3dg6A1 ALA 216 HA 0.02 0.08 0.82 -0.75 4.34 4.50 3dg6A1 ALA 216 HB3 0.01 0.01 -0.02 -0.04 1.41 1.38 3dg6A1 GLU 217 H -0.12 0.66 0.24 -0.55 8.60 8.83 3dg6A1 GLU 217 HA -0.45 0.30 1.18 -0.75 4.29 4.57 3dg6A1 GLU 217 HB2 -0.06 0.03 -0.12 -0.04 2.09 1.89 3dg6A1 GLU 217 HB3 -0.09 -0.01 0.18 -0.04 1.99 2.02 3dg6A1 GLU 217 HG2 -0.12 -0.13 -0.25 -0.04 2.34 1.79 3dg6A1 GLU 217 HG3 -0.13 0.14 -0.16 -0.04 2.34 2.15 3dg6A1 GLU 218 H -0.37 0.60 0.21 -0.55 8.60 8.49 3dg6A1 GLU 218 HA 0.21 0.16 0.36 -0.75 4.29 4.27 3dg6A1 GLU 218 HB2 -0.06 -0.06 -0.07 -0.04 2.09 1.85 3dg6A1 GLU 218 HB3 0.02 0.00 0.18 -0.04 1.99 2.15 3dg6A1 GLU 218 HG2 -0.02 0.25 0.12 -0.04 2.34 2.65 3dg6A1 GLU 218 HG3 -0.03 -0.13 0.07 -0.04 2.34 2.22 3dg6A1 LEU 219 H 0.04 0.18 -0.30 -0.55 8.37 7.75 3dg6A1 LEU 219 HA 0.00 -0.06 0.35 -0.75 4.35 3.89 3dg6A1 LEU 219 HB2 0.44 0.05 -0.06 -0.04 1.64 2.03 3dg6A1 LEU 219 HB3 0.48 -0.02 -0.07 -0.04 1.64 1.99 3dg6A1 LEU 219 HG -0.05 -0.02 -0.22 -0.04 1.64 1.31 3dg6A1 LEU 219 HD13 0.33 0.04 -0.10 -0.04 0.93 1.16 3dg6A1 LEU 219 HD23 0.09 -0.01 -0.13 -0.04 0.89 0.79 3dg6A1 CYS 220 H 0.33 0.11 -0.22 -0.55 8.50 8.18 3dg6A1 CYS 220 HA 0.17 0.45 0.67 -0.75 4.58 5.12 3dg6A1 CYS 220 HB2 0.13 0.02 -0.03 -0.04 2.97 3.06 3dg6A1 CYS 220 HB3 0.21 -0.07 -0.57 -0.04 2.97 2.50 3dg6A1 PRO 221 HA 0.06 0.04 0.50 -0.51 4.44 4.53 3dg6A1 PRO 221 HB2 0.04 -0.14 0.03 -0.04 2.28 2.18 3dg6A1 PRO 221 HB3 0.04 0.06 0.10 -0.04 2.02 2.18 3dg6A1 PRO 221 HG2 0.06 0.02 0.07 -0.04 2.03 2.14 3dg6A1 PRO 221 HG3 0.06 0.29 0.13 -0.04 2.03 2.47 3dg6A1 PRO 221 HD2 0.08 -0.07 0.19 -0.04 3.68 3.85 3dg6A1 PRO 221 HD3 0.11 0.50 0.18 -0.04 3.65 4.39 3dg6A1 ALA 222 H 0.05 0.15 0.19 -0.55 8.40 8.25 3dg6A1 ALA 222 HA 0.02 0.17 0.42 -0.75 4.34 4.20 3dg6A1 ALA 222 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 3dg6A1 ASP 223 H 0.03 0.02 -0.25 -0.55 8.40 7.65 3dg6A1 ASP 223 HA 0.01 0.17 0.50 -0.75 4.63 4.56 3dg6A1 ASP 223 HB2 0.02 -0.01 0.02 -0.04 2.71 2.71 3dg6A1 ASP 223 HB3 0.02 0.04 0.10 -0.04 2.70 2.82 3dg6A1 ASP 224 H 0.02 0.40 -0.71 -0.55 8.40 7.56 3dg6A1 ASP 224 HA 0.02 0.11 0.60 -0.75 4.63 4.61 3dg6A1 ASP 224 HB2 0.03 0.26 0.14 -0.04 2.71 3.10 3dg6A1 ASP 224 HB3 0.02 -0.16 0.18 -0.04 2.70 2.70 3dg6A1 VAL 225 H 0.01 0.45 -0.78 -0.55 8.24 7.36 3dg6A1 VAL 225 HA -0.01 0.24 0.24 -0.75 4.13 3.84 3dg6A1 VAL 225 HB -0.00 -0.11 0.12 -0.04 2.12 2.09 3dg6A1 VAL 225 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 3dg6A1 VAL 225 HG23 0.00 0.08 0.06 -0.04 0.95 1.06 3dg6A1 LEU 226 H -0.00 0.10 -0.02 -0.55 8.37 7.91 3dg6A1 LEU 226 HA -0.02 0.19 0.48 -0.75 4.35 4.24 3dg6A1 LEU 226 HB2 -0.00 -0.05 0.09 -0.04 1.64 1.64 3dg6A1 LEU 226 HB3 -0.01 0.05 0.03 -0.04 1.64 1.67 3dg6A1 LEU 226 HG -0.00 -0.05 0.06 -0.04 1.64 1.60 3dg6A1 LEU 226 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 3dg6A1 LEU 226 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 3dg6A1 SER 227 H -0.00 0.11 -0.12 -0.55 8.46 7.90 3dg6A1 SER 227 HA -0.01 0.10 0.49 -0.75 4.49 4.32 3dg6A1 SER 227 HB2 0.01 -0.10 0.07 -0.04 3.95 3.89 3dg6A1 SER 227 HB3 0.00 0.02 0.09 -0.04 3.93 4.01 3dg6A1 ARG 228 H -0.02 0.60 -0.19 -0.55 8.46 8.29 3dg6A1 ARG 228 HA -0.07 -0.09 0.38 -0.75 4.34 3.81 3dg6A1 ARG 228 HB2 -0.02 0.03 -0.02 -0.04 1.90 1.84 3dg6A1 ARG 228 HB3 -0.04 0.22 0.05 -0.04 1.80 1.98 3dg6A1 ARG 228 HG2 -0.06 -0.01 0.01 -0.04 1.67 1.57 3dg6A1 ARG 228 HG3 -0.16 0.08 -0.33 -0.04 1.67 1.22 3dg6A1 ARG 228 HD2 -0.38 -0.09 -0.04 -0.04 3.22 2.67 3dg6A1 ARG 228 HD3 -0.03 -0.04 -0.24 -0.04 3.22 2.87 3dg6A1 ARG 229 H -0.05 0.45 -0.11 -0.55 8.46 8.20 3dg6A1 ARG 229 HA -0.10 0.23 0.38 -0.75 4.34 4.10 3dg6A1 ARG 229 HB2 -0.03 -0.00 0.15 -0.04 1.90 1.97 3dg6A1 ARG 229 HB3 -0.04 0.06 0.01 -0.04 1.80 1.79 3dg6A1 ARG 229 HG2 -0.05 -0.02 -0.36 -0.04 1.67 1.21 3dg6A1 ARG 229 HG3 -0.04 0.11 0.04 -0.04 1.67 1.73 3dg6A1 ARG 229 HD2 -0.02 -0.16 -0.05 -0.04 3.22 2.95 3dg6A1 ARG 229 HD3 -0.02 0.20 0.06 -0.04 3.22 3.41 3dg6A1 ARG 230 H -0.04 0.35 -0.23 -0.55 8.46 7.99 3dg6A1 ARG 230 HA -0.02 0.08 0.39 -0.75 4.34 4.03 3dg6A1 ARG 230 HB2 -0.02 0.06 0.13 -0.04 1.90 2.03 3dg6A1 ARG 230 HB3 -0.02 -0.01 0.11 -0.04 1.80 1.85 3dg6A1 ARG 230 HG2 -0.01 -0.02 -0.12 -0.04 1.67 1.48 3dg6A1 ARG 230 HG3 -0.01 0.04 0.03 -0.04 1.67 1.68 3dg6A1 ARG 230 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 3dg6A1 ARG 230 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 3dg6A1 LEU 231 H -0.05 0.50 -0.15 -0.55 8.37 8.12 3dg6A1 LEU 231 HA -0.00 -0.02 0.35 -0.75 4.35 3.93 3dg6A1 LEU 231 HB2 0.00 -0.09 0.09 -0.04 1.64 1.60 3dg6A1 LEU 231 HB3 -0.09 0.16 0.18 -0.04 1.64 1.85 3dg6A1 LEU 231 HG 0.05 0.07 -0.36 -0.04 1.64 1.35 3dg6A1 LEU 231 HD13 0.09 0.02 -0.07 -0.04 0.93 0.92 3dg6A1 LEU 231 HD23 0.16 -0.05 -0.08 -0.04 0.89 0.88 3dg6A1 VAL 232 H -0.18 0.60 -0.11 -0.55 8.24 8.00 3dg6A1 VAL 232 HA -0.12 -0.08 0.36 -0.75 4.13 3.54 3dg6A1 VAL 232 HB -0.16 0.31 0.17 -0.04 2.12 2.39 3dg6A1 VAL 232 HG13 -0.05 -0.04 -0.25 -0.04 0.97 0.59 3dg6A1 VAL 232 HG23 -0.76 -0.01 -0.10 -0.04 0.95 0.04 3dg6A1 GLY 233 H -0.05 0.41 -0.31 -0.55 8.43 7.94 3dg6A1 GLY 233 HA2 -0.00 0.07 0.43 -0.51 4.01 3.99 3dg6A1 GLY 233 HA3 -0.01 -0.02 0.31 -0.51 4.01 3.78 3dg6A1 GLN 234 H -0.00 0.31 -0.43 -0.55 8.47 7.81 3dg6A1 GLN 234 HA 0.01 0.09 0.69 -0.75 4.36 4.40 3dg6A1 GLN 234 HB2 0.02 0.06 0.10 -0.04 2.15 2.29 3dg6A1 GLN 234 HB3 0.02 -0.12 0.05 -0.04 2.02 1.92 3dg6A1 GLN 234 HG2 0.00 -0.05 -0.03 -0.04 2.40 2.29 3dg6A1 GLN 234 HG3 -0.00 0.31 -0.02 -0.04 2.39 2.63 3dg6A1 GLN 234 HE21 -0.00 -0.10 -0.06 -0.04 6.97 6.77 3dg6A1 GLN 234 HE22 -0.00 0.03 -0.04 -0.04 7.69 7.63 3dg6A1 LEU 235 H 0.05 0.33 -0.18 -0.55 8.37 8.02 3dg6A1 LEU 235 HA 0.06 0.00 0.71 -0.75 4.35 4.36 3dg6A1 LEU 235 HB2 0.15 0.15 0.03 -0.04 1.64 1.93 3dg6A1 LEU 235 HB3 0.13 -0.10 -0.07 -0.04 1.64 1.56 3dg6A1 LEU 235 HG 0.11 0.23 -0.05 -0.04 1.64 1.89 3dg6A1 LEU 235 HD13 0.34 -0.05 -0.14 -0.04 0.93 1.04 3dg6A1 LEU 235 HD23 0.10 -0.02 -0.12 -0.04 0.89 0.81 3dg6A1 ASP 236 H 0.05 0.02 0.14 -0.55 8.40 8.06 3dg6A1 ASP 236 HA 0.03 0.11 0.42 -0.75 4.63 4.43 3dg6A1 ASP 236 HB2 0.03 -0.09 0.17 -0.04 2.71 2.77 3dg6A1 ASP 236 HB3 0.01 0.03 -0.04 -0.04 2.70 2.66 3dg6A1 MET 237 H 0.04 -0.07 -0.05 -0.55 8.47 7.84 3dg6A1 MET 237 HA -0.00 0.14 0.46 -0.75 4.52 4.36 3dg6A1 MET 237 HB2 -0.08 0.28 -0.00 -0.04 2.15 2.31 3dg6A1 MET 237 HB3 -0.02 -0.00 0.01 -0.04 2.03 1.97 3dg6A1 MET 237 HG2 0.09 0.09 -0.44 -0.04 2.63 2.33 3dg6A1 MET 237 HG3 0.04 -0.09 -0.45 -0.04 2.56 2.02 3dg6A1 MET 237 HE3 0.04 0.03 -0.05 -0.04 2.10 2.08 3dg6A1 PRO 238 HA 0.14 0.13 0.42 -0.51 4.44 4.62 3dg6A1 PRO 238 HB2 0.39 -0.13 -0.07 -0.04 2.28 2.43 3dg6A1 PRO 238 HB3 0.16 0.16 -0.02 -0.04 2.02 2.29 3dg6A1 PRO 238 HG2 0.13 -0.00 0.09 -0.04 2.03 2.21 3dg6A1 PRO 238 HG3 0.07 0.11 0.10 -0.04 2.03 2.27 3dg6A1 PRO 238 HD2 -0.13 0.28 0.31 -0.04 3.68 4.10 3dg6A1 PRO 238 HD3 -0.05 0.12 0.26 -0.04 3.65 3.94 3dg6A1 PHE 239 H 0.24 0.16 0.07 -0.55 8.34 8.26 3dg6A1 PHE 239 HA 0.09 0.26 0.92 -0.75 4.62 5.13 3dg6A1 PHE 239 HB2 0.06 0.18 0.02 -0.04 3.15 3.36 3dg6A1 PHE 239 HB3 0.04 -0.12 0.16 -0.04 3.06 3.10 3dg6A1 PHE 239 HD2 0.05 0.02 -0.23 -0.04 7.28 7.07 3dg6A1 PHE 239 HE2 0.06 -0.06 -0.07 -0.04 7.38 7.27 3dg6A1 PHE 239 HZ 0.06 -0.23 -0.04 -0.04 7.32 7.07 3dg6A1 ILE 240 H -0.18 0.47 0.16 -0.55 8.25 8.14 3dg6A1 ILE 240 HA -0.03 0.19 0.42 -0.75 4.18 4.00 3dg6A1 ILE 240 HB -0.18 -0.12 -0.03 -0.04 1.89 1.52 3dg6A1 ILE 240 HG12 -0.40 0.03 -0.33 -0.04 1.49 0.76 3dg6A1 ILE 240 HG13 -0.22 0.06 -0.25 -0.04 1.21 0.75 3dg6A1 ILE 240 HG23 -0.15 -0.04 -0.44 -0.04 0.93 0.26 3dg6A1 ILE 240 HD13 -0.84 -0.00 -0.25 -0.04 0.88 -0.25 3dg6A1 ALA 241 H 0.03 0.67 0.38 -0.55 8.40 8.94 3dg6A1 ALA 241 HA 0.12 -0.01 0.77 -0.75 4.34 4.47 3dg6A1 ALA 241 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 3dg6A1 ASP 242 H 0.02 -0.02 0.07 -0.55 8.40 7.93 3dg6A1 ASP 242 HA -0.02 0.28 0.80 -0.75 4.63 4.93 3dg6A1 ASP 242 HB2 -0.06 0.08 -0.22 -0.04 2.71 2.47 3dg6A1 ASP 242 HB3 -0.05 -0.12 0.11 -0.04 2.70 2.60 3dg6A1 GLU 243 H -0.03 0.14 0.12 -0.55 8.60 8.28 3dg6A1 GLU 243 HA 0.00 0.13 0.34 -0.75 4.29 4.01 3dg6A1 GLU 243 HB2 -0.07 0.19 0.13 -0.04 2.09 2.30 3dg6A1 GLU 243 HB3 -0.12 -0.02 0.11 -0.04 1.99 1.93 3dg6A1 GLU 243 HG2 -0.00 -0.12 0.03 -0.04 2.34 2.20 3dg6A1 GLU 243 HG3 -0.02 0.13 -0.01 -0.04 2.34 2.40 3dg6A1 SER 244 H 0.03 -0.15 -0.41 -0.55 8.46 7.38 3dg6A1 SER 244 HA 0.03 0.21 0.64 -0.75 4.49 4.62 3dg6A1 SER 244 HB2 0.04 0.09 0.10 -0.04 3.95 4.13 3dg6A1 SER 244 HB3 0.04 -0.10 0.07 -0.04 3.93 3.90 3dg6A1 VAL 245 H 0.04 0.41 -0.49 -0.55 8.24 7.64 3dg6A1 VAL 245 HA 0.02 0.14 0.77 -0.75 4.13 4.31 3dg6A1 VAL 245 HB 0.00 0.00 0.01 -0.04 2.12 2.09 3dg6A1 VAL 245 HG13 0.02 -0.00 -0.37 -0.04 0.97 0.58 3dg6A1 VAL 245 HG23 0.01 -0.04 -0.16 -0.04 0.95 0.71 3dg6A1 PRO 246 HA 0.02 0.07 0.43 -0.51 4.44 4.44 3dg6A1 PRO 246 HB2 -0.04 -0.00 0.01 -0.04 2.28 2.21 3dg6A1 PRO 246 HB3 0.17 0.03 0.06 -0.04 2.02 2.23 3dg6A1 PRO 246 HG2 0.02 -0.04 -0.02 -0.04 2.03 1.95 3dg6A1 PRO 246 HG3 0.07 0.09 0.02 -0.04 2.03 2.17 3dg6A1 PRO 246 HD2 0.03 0.18 -0.26 -0.04 3.68 3.59 3dg6A1 PRO 246 HD3 0.07 0.31 -0.28 -0.04 3.65 3.71 3dg6A1 THR 247 H -0.00 0.09 -0.27 -0.55 8.28 7.55 3dg6A1 THR 247 HA -0.03 0.32 0.87 -0.75 4.39 4.79 3dg6A1 THR 247 HB -0.01 0.06 0.11 -0.04 4.32 4.43 3dg6A1 THR 247 HG23 -0.03 0.03 -0.18 -0.04 1.22 1.00 3dg6A1 PRO 248 HA -0.00 0.11 0.40 -0.51 4.44 4.44 3dg6A1 PRO 248 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 3dg6A1 PRO 248 HB3 0.01 0.12 0.00 -0.04 2.02 2.10 3dg6A1 PRO 248 HG2 0.02 0.08 0.03 -0.04 2.03 2.11 3dg6A1 PRO 248 HG3 -0.01 0.06 -0.07 -0.04 2.03 1.98 3dg6A1 PRO 248 HD2 0.01 0.12 0.19 -0.04 3.68 3.95 3dg6A1 PRO 248 HD3 -0.01 0.20 0.16 -0.04 3.65 3.96 3dg6A1 ALA 249 H 0.00 0.15 -0.20 -0.55 8.40 7.81 3dg6A1 ALA 249 HA 0.01 0.12 0.39 -0.75 4.34 4.10 3dg6A1 ALA 249 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 3dg6A1 ASP 250 H 0.00 0.09 -0.36 -0.55 8.40 7.59 3dg6A1 ASP 250 HA 0.01 0.07 0.46 -0.75 4.63 4.41 3dg6A1 ASP 250 HB2 0.01 -0.02 0.09 -0.04 2.71 2.75 3dg6A1 ASP 250 HB3 0.01 0.24 0.17 -0.04 2.70 3.08 3dg6A1 VAL 251 H 0.00 0.36 -0.21 -0.55 8.24 7.85 3dg6A1 VAL 251 HA 0.01 -0.00 0.35 -0.75 4.13 3.73 3dg6A1 VAL 251 HB -0.00 0.16 0.16 -0.04 2.12 2.40 3dg6A1 VAL 251 HG13 -0.01 0.00 -0.19 -0.04 0.97 0.73 3dg6A1 VAL 251 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.87 3dg6A1 THR 252 H 0.00 0.48 -0.17 -0.55 8.28 8.05 3dg6A1 THR 252 HA 0.00 0.06 0.36 -0.75 4.39 4.05 3dg6A1 THR 252 HB 0.00 0.07 0.15 -0.04 4.32 4.50 3dg6A1 THR 252 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 3dg6A1 ARG 253 H 0.00 0.53 -0.08 -0.55 8.46 8.36 3dg6A1 ARG 253 HA 0.00 0.04 0.38 -0.75 4.34 4.01 3dg6A1 ARG 253 HB2 0.00 0.03 0.17 -0.04 1.90 2.06 3dg6A1 ARG 253 HB3 0.00 -0.03 -0.02 -0.04 1.80 1.70 3dg6A1 ARG 253 HG2 0.00 -0.01 0.03 -0.04 1.67 1.64 3dg6A1 ARG 253 HG3 0.00 0.09 0.06 -0.04 1.67 1.79 3dg6A1 ARG 253 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 3dg6A1 ARG 253 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.15 3dg6A1 GLU 254 H 0.01 0.70 -0.10 -0.55 8.60 8.66 3dg6A1 GLU 254 HA -0.00 0.01 0.44 -0.75 4.29 3.99 3dg6A1 GLU 254 HB2 0.01 0.09 0.04 -0.04 2.09 2.19 3dg6A1 GLU 254 HB3 0.01 -0.10 -0.12 -0.04 1.99 1.74 3dg6A1 GLU 254 HG2 0.01 0.17 0.10 -0.04 2.34 2.58 3dg6A1 GLU 254 HG3 0.02 -0.04 -0.12 -0.04 2.34 2.16 3dg6A1 VAL 255 H 0.01 0.64 -0.09 -0.55 8.24 8.25 3dg6A1 VAL 255 HA 0.01 0.18 0.56 -0.75 4.13 4.12 3dg6A1 VAL 255 HB 0.00 0.08 0.13 -0.04 2.12 2.29 3dg6A1 VAL 255 HG13 0.00 0.01 -0.16 -0.04 0.97 0.79 3dg6A1 VAL 255 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.82 3dg6A1 LEU 256 H 0.00 0.62 0.00 -0.55 8.37 8.44 3dg6A1 LEU 256 HA -0.00 0.09 0.46 -0.75 4.35 4.15 3dg6A1 LEU 256 HB2 -0.00 0.05 0.10 -0.04 1.64 1.74 3dg6A1 LEU 256 HB3 -0.00 -0.06 0.07 -0.04 1.64 1.61 3dg6A1 LEU 256 HG 0.00 0.10 0.12 -0.04 1.64 1.83 3dg6A1 LEU 256 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 3dg6A1 LEU 256 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.83 3dg6A1 GLY 257 H -0.00 0.30 -0.41 -0.55 8.43 7.78 3dg6A1 GLY 257 HA2 -0.01 0.04 0.52 -0.51 4.01 4.05 3dg6A1 GLY 257 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.80 3dg6A1 GLY 258 H -0.01 0.33 -0.42 -0.55 8.43 7.78 3dg6A1 GLY 258 HA2 -0.02 0.13 0.30 -0.51 4.01 3.91 3dg6A1 GLY 258 HA3 -0.02 0.09 0.57 -0.51 4.01 4.14 3dg6A1 SER 259 H -0.03 0.47 0.05 -0.55 8.46 8.41 3dg6A1 SER 259 HA -0.13 0.16 0.67 -0.75 4.49 4.44 3dg6A1 SER 259 HB2 -0.05 -0.13 0.09 -0.04 3.95 3.81 3dg6A1 SER 259 HB3 -0.05 0.02 -0.02 -0.04 3.93 3.85 3dg6A1 ALA 260 H -0.01 0.36 -0.16 -0.55 8.40 8.04 3dg6A1 ALA 260 HA 0.11 0.09 0.65 -0.75 4.34 4.44 3dg6A1 ALA 260 HB3 0.06 -0.01 -0.12 -0.04 1.41 1.30 3dg6A1 THR 261 H 0.17 0.45 0.31 -0.55 8.28 8.66 3dg6A1 THR 261 HA 0.05 0.27 0.93 -0.75 4.39 4.88 3dg6A1 THR 261 HB 0.07 0.05 0.21 -0.04 4.32 4.61 3dg6A1 THR 261 HG23 0.04 0.04 -0.16 -0.04 1.22 1.10 3dg6A1 ALA 262 H 0.08 0.29 0.23 -0.55 8.40 8.45 3dg6A1 ALA 262 HA 0.01 0.22 0.51 -0.75 4.34 4.32 3dg6A1 ALA 262 HB3 -0.02 -0.01 -0.31 -0.04 1.41 1.03 3dg6A1 ILE 263 H -0.07 0.77 0.24 -0.55 8.25 8.64 3dg6A1 ILE 263 HA -0.04 0.12 1.20 -0.75 4.18 4.72 3dg6A1 ILE 263 HB -0.04 0.04 0.00 -0.04 1.89 1.86 3dg6A1 ILE 263 HG12 -0.01 -0.03 -0.41 -0.04 1.49 1.00 3dg6A1 ILE 263 HG13 -0.02 0.01 -0.15 -0.04 1.21 1.01 3dg6A1 ILE 263 HG23 -0.03 -0.01 -0.25 -0.04 0.93 0.60 3dg6A1 ILE 263 HD13 0.00 0.04 -0.10 -0.04 0.88 0.78 3dg6A1 SER 264 H -0.05 0.57 0.29 -0.55 8.46 8.73 3dg6A1 SER 264 HA -0.11 0.17 0.75 -0.75 4.49 4.55 3dg6A1 SER 264 HB2 -0.09 -0.05 -0.06 -0.04 3.95 3.70 3dg6A1 SER 264 HB3 -0.05 0.11 0.24 -0.04 3.93 4.20 3dg6A1 ILE 265 H -0.04 0.73 0.30 -0.55 8.25 8.69 3dg6A1 ILE 265 HA -0.06 0.20 0.85 -0.75 4.18 4.42 3dg6A1 ILE 265 HB 0.03 0.00 -0.01 -0.04 1.89 1.87 3dg6A1 ILE 265 HG12 -0.03 0.03 -0.22 -0.04 1.49 1.23 3dg6A1 ILE 265 HG13 -0.01 0.06 -0.32 -0.04 1.21 0.90 3dg6A1 ILE 265 HG23 -0.18 -0.02 -0.23 -0.04 0.93 0.46 3dg6A1 ILE 265 HD13 0.12 0.02 -0.18 -0.04 0.88 0.80 3dg6A1 LYS 266 H -0.08 0.31 0.01 -0.55 8.42 8.11 3dg6A1 LYS 266 HA -0.04 0.25 0.93 -0.75 4.32 4.71 3dg6A1 LYS 266 HB2 -0.01 0.06 0.00 -0.04 1.87 1.88 3dg6A1 LYS 266 HB3 -0.02 -0.14 -0.08 -0.04 1.79 1.50 3dg6A1 LYS 266 HG2 -0.02 0.06 -0.33 -0.04 1.46 1.12 3dg6A1 LYS 266 HG3 -0.03 0.05 -0.46 -0.04 1.46 0.99 3dg6A1 LYS 266 HD2 0.02 0.04 -0.24 -0.04 1.69 1.47 3dg6A1 LYS 266 HD3 -0.01 -0.09 -0.47 -0.04 1.68 1.07 3dg6A1 LYS 266 HE2 -0.05 -0.16 -0.25 -0.04 2.99 2.48 3dg6A1 LYS 266 HE3 -0.05 0.01 -0.20 -0.04 2.99 2.71 3dg6A1 THR 267 H -0.06 0.30 0.08 -0.55 8.28 8.04 3dg6A1 THR 267 HA -0.24 0.20 0.39 -0.75 4.39 3.99 3dg6A1 THR 267 HB -0.21 -0.02 -0.05 -0.04 4.32 3.99 3dg6A1 THR 267 HG23 0.00 0.12 -0.07 -0.04 1.22 1.23 3dg6A1 ALA 268 H -0.07 0.04 -0.33 -0.55 8.40 7.49 3dg6A1 ALA 268 HA -0.12 0.12 0.38 -0.75 4.34 3.97 3dg6A1 ALA 268 HB3 -0.04 -0.00 0.02 -0.04 1.41 1.34 3dg6A1 ARG 269 H -0.12 0.24 -0.35 -0.55 8.46 7.68 3dg6A1 ARG 269 HA -0.28 0.17 0.74 -0.75 4.34 4.22 3dg6A1 ARG 269 HB2 -0.38 0.08 0.02 -0.04 1.90 1.58 3dg6A1 ARG 269 HB3 -0.44 -0.08 -0.08 -0.04 1.80 1.15 3dg6A1 ARG 269 HG2 0.00 -0.16 -0.04 -0.04 1.67 1.44 3dg6A1 ARG 269 HG3 -0.11 0.16 0.03 -0.04 1.67 1.71 3dg6A1 ARG 269 HD2 -0.07 0.18 -0.01 -0.04 3.22 3.28 3dg6A1 ARG 269 HD3 0.11 -0.05 -0.08 -0.04 3.22 3.17 3dg6A1 THR 270 H -0.18 0.25 0.03 -0.55 8.28 7.84 3dg6A1 THR 270 HA -0.14 0.31 0.93 -0.75 4.39 4.73 3dg6A1 THR 270 HB -0.13 -0.19 -0.27 -0.04 4.32 3.69 3dg6A1 THR 270 HG23 -0.10 0.01 -0.17 -0.04 1.22 0.92 3dg6A1 GLY 271 H -0.23 0.39 -0.03 -0.55 8.43 8.02 3dg6A1 GLY 271 HA2 -0.45 0.18 0.36 -0.51 4.01 3.58 3dg6A1 GLY 271 HA3 -0.27 -0.04 0.41 -0.51 4.01 3.61 3dg6A1 PHE 272 H -0.20 0.04 0.19 -0.55 8.34 7.81 3dg6A1 PHE 272 HA -0.28 0.23 0.91 -0.75 4.62 4.73 3dg6A1 PHE 272 HB2 -1.01 -0.02 0.07 -0.04 3.15 2.15 3dg6A1 PHE 272 HB3 -0.85 0.11 -0.00 -0.04 3.06 2.27 3dg6A1 PHE 272 HD2 -0.31 0.06 -0.06 -0.04 7.28 6.93 3dg6A1 PHE 272 HE2 0.00 0.11 -0.01 -0.04 7.38 7.44 3dg6A1 PHE 272 HZ -0.03 -0.03 0.03 -0.04 7.32 7.26 3dg6A1 THR 273 H 0.24 0.03 0.16 -0.55 8.28 8.16 3dg6A1 THR 273 HA 0.24 0.16 0.45 -0.75 4.39 4.49 3dg6A1 THR 273 HB 0.20 -0.03 0.12 -0.04 4.32 4.57 3dg6A1 THR 273 HG23 -0.04 0.03 -0.10 -0.04 1.22 1.07 3dg6A1 GLY 274 H 0.03 0.12 -0.04 -0.55 8.43 8.00 3dg6A1 GLY 274 HA2 0.02 0.06 0.43 -0.51 4.01 4.01 3dg6A1 GLY 274 HA3 -0.01 0.13 0.32 -0.51 4.01 3.94 3dg6A1 SER 275 H -0.18 0.22 -0.62 -0.55 8.46 7.33 3dg6A1 SER 275 HA -0.25 -0.00 0.30 -0.75 4.49 3.79 3dg6A1 SER 275 HB2 -0.88 0.11 -0.04 -0.04 3.95 3.10 3dg6A1 SER 275 HB3 -1.47 -0.05 -0.11 -0.04 3.93 2.25 3dg6A1 THR 276 H -0.01 0.48 -0.40 -0.55 8.28 7.80 3dg6A1 THR 276 HA 0.03 0.03 0.41 -0.75 4.39 4.11 3dg6A1 THR 276 HB -0.02 0.11 0.11 -0.04 4.32 4.48 3dg6A1 THR 276 HG23 -0.38 -0.01 -0.02 -0.04 1.22 0.77 3dg6A1 ARG 277 H -0.07 0.32 -0.30 -0.55 8.46 7.86 3dg6A1 ARG 277 HA -0.06 0.05 0.41 -0.75 4.34 3.99 3dg6A1 ARG 277 HB2 -0.03 0.19 0.21 -0.04 1.90 2.23 3dg6A1 ARG 277 HB3 -0.01 -0.07 0.01 -0.04 1.80 1.69 3dg6A1 ARG 277 HG2 -0.03 -0.01 0.03 -0.04 1.67 1.61 3dg6A1 ARG 277 HG3 -0.08 0.09 0.05 -0.04 1.67 1.69 3dg6A1 ARG 277 HD2 -0.10 -0.03 -0.03 -0.04 3.22 3.02 3dg6A1 ARG 277 HD3 0.02 -0.04 0.01 -0.04 3.22 3.18 3dg6A1 VAL 278 H -0.05 0.38 -0.24 -0.55 8.24 7.79 3dg6A1 VAL 278 HA -0.01 0.01 0.42 -0.75 4.13 3.80 3dg6A1 VAL 278 HB -0.06 0.06 0.07 -0.04 2.12 2.15 3dg6A1 VAL 278 HG13 -0.03 0.00 -0.19 -0.04 0.97 0.71 3dg6A1 VAL 278 HG23 -0.05 0.04 -0.10 -0.04 0.95 0.80 3dg6A1 HIS 279 H 0.07 0.68 -0.08 -0.55 8.41 8.53 3dg6A1 HIS 279 HA -0.03 0.01 0.33 -0.75 4.63 4.19 3dg6A1 HIS 279 HB2 0.02 -0.04 0.03 -0.04 3.26 3.23 3dg6A1 HIS 279 HB3 -0.19 0.10 0.15 -0.04 3.20 3.22 3dg6A1 HIS 279 HD2 -0.17 -0.03 -0.10 -0.04 6.97 6.62 3dg6A1 HIS 279 HE1 -0.13 0.04 -0.07 -0.04 7.75 7.54 3dg6A1 HIS 280 H 0.11 0.64 -0.17 -0.55 8.41 8.44 3dg6A1 HIS 280 HA -0.05 0.02 0.43 -0.75 4.63 4.27 3dg6A1 HIS 280 HB2 0.03 0.08 0.11 -0.04 3.26 3.45 3dg6A1 HIS 280 HB3 0.02 -0.03 0.01 -0.04 3.20 3.16 3dg6A1 HIS 280 HD2 0.05 -0.03 -0.02 -0.04 6.97 6.92 3dg6A1 HIS 280 HE1 -0.01 0.03 0.00 -0.04 7.75 7.73 3dg6A1 LEU 281 H 0.05 0.43 -0.29 -0.55 8.37 8.01 3dg6A1 LEU 281 HA 0.01 0.04 0.44 -0.75 4.35 4.09 3dg6A1 LEU 281 HB2 0.02 0.02 0.12 -0.04 1.64 1.76 3dg6A1 LEU 281 HB3 -0.00 0.07 0.19 -0.04 1.64 1.86 3dg6A1 LEU 281 HG -0.01 0.01 -0.26 -0.04 1.64 1.35 3dg6A1 LEU 281 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 3dg6A1 LEU 281 HD23 0.00 -0.04 -0.01 -0.04 0.89 0.80 3dg6A1 ALA 282 H -0.04 0.70 -0.06 -0.55 8.40 8.45 3dg6A1 ALA 282 HA -0.04 0.00 0.35 -0.75 4.34 3.90 3dg6A1 ALA 282 HB3 -0.07 0.02 -0.02 -0.04 1.41 1.30 3dg6A1 GLU 283 H -0.19 0.64 -0.14 -0.55 8.60 8.35 3dg6A1 GLU 283 HA -0.13 0.05 0.46 -0.75 4.29 3.92 3dg6A1 GLU 283 HB2 -0.50 0.02 0.10 -0.04 2.09 1.67 3dg6A1 GLU 283 HB3 -0.20 0.04 0.10 -0.04 1.99 1.90 3dg6A1 GLU 283 HG2 -0.10 0.04 -0.09 -0.04 2.34 2.15 3dg6A1 GLU 283 HG3 -0.13 -0.04 0.04 -0.04 2.34 2.16 3dg6A1 GLY 284 H -0.06 0.50 -0.21 -0.55 8.43 8.12 3dg6A1 GLY 284 HA2 -0.04 -0.00 0.39 -0.51 4.01 3.84 3dg6A1 GLY 284 HA3 -0.03 0.02 0.32 -0.51 4.01 3.81 3dg6A1 LEU 285 H -0.03 0.48 -0.18 -0.55 8.37 8.09 3dg6A1 LEU 285 HA -0.01 0.03 0.52 -0.75 4.35 4.13 3dg6A1 LEU 285 HB2 -0.02 0.02 0.04 -0.04 1.64 1.64 3dg6A1 LEU 285 HB3 -0.01 -0.03 -0.04 -0.04 1.64 1.52 3dg6A1 LEU 285 HG -0.01 0.10 0.02 -0.04 1.64 1.71 3dg6A1 LEU 285 HD13 -0.00 -0.04 -0.12 -0.04 0.93 0.72 3dg6A1 LEU 285 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 3dg6A1 GLY 286 H -0.04 0.27 -0.37 -0.55 8.43 7.74 3dg6A1 GLY 286 HA2 -0.02 0.03 0.27 -0.51 4.01 3.78 3dg6A1 GLY 286 HA3 -0.01 0.08 0.64 -0.51 4.01 4.20 3dg6A1 LEU 287 H -0.03 0.58 0.17 -0.55 8.37 8.55 3dg6A1 LEU 287 HA 0.01 0.22 0.93 -0.75 4.35 4.76 3dg6A1 LEU 287 HB2 -0.02 -0.09 -0.06 -0.04 1.64 1.43 3dg6A1 LEU 287 HB3 0.00 -0.02 -0.11 -0.04 1.64 1.48 3dg6A1 LEU 287 HG -0.01 -0.02 -0.48 -0.04 1.64 1.09 3dg6A1 LEU 287 HD13 -0.00 -0.04 -0.18 -0.04 0.93 0.67 3dg6A1 LEU 287 HD23 0.01 0.05 -0.16 -0.04 0.89 0.75 3dg6A1 ASP 288 H 0.04 0.20 0.19 -0.55 8.40 8.28 3dg6A1 ASP 288 HA 0.08 0.11 0.49 -0.75 4.63 4.56 3dg6A1 ASP 288 HB2 0.09 -0.03 0.13 -0.04 2.71 2.85 3dg6A1 ASP 288 HB3 0.01 0.01 -0.02 -0.04 2.70 2.66 3dg6A1 MET 289 H 0.05 0.35 0.21 -0.55 8.47 8.53 3dg6A1 MET 289 HA -0.11 0.27 0.89 -0.75 4.52 4.82 3dg6A1 MET 289 HB2 -0.00 -0.06 -0.07 -0.04 2.15 1.98 3dg6A1 MET 289 HB3 -0.04 0.03 -0.19 -0.04 2.03 1.79 3dg6A1 MET 289 HG2 0.04 0.05 0.00 -0.04 2.63 2.67 3dg6A1 MET 289 HG3 0.09 -0.02 -0.25 -0.04 2.56 2.34 3dg6A1 MET 289 HE3 -0.22 0.06 -0.09 -0.04 2.10 1.82 3dg6A1 VAL 290 H -0.15 0.45 0.28 -0.55 8.24 8.27 3dg6A1 VAL 290 HA -0.07 0.31 0.92 -0.75 4.13 4.53 3dg6A1 VAL 290 HB -0.33 -0.13 -0.09 -0.04 2.12 1.52 3dg6A1 VAL 290 HG13 -0.14 0.04 -0.21 -0.04 0.97 0.62 3dg6A1 VAL 290 HG23 -0.87 0.01 -0.30 -0.04 0.95 -0.25 3dg6A1 MET 291 H 0.04 0.35 0.13 -0.55 8.47 8.44 3dg6A1 MET 291 HA 0.04 0.18 0.72 -0.75 4.52 4.71 3dg6A1 MET 291 HB2 0.07 -0.02 0.20 -0.04 2.15 2.36 3dg6A1 MET 291 HB3 0.08 -0.03 0.06 -0.04 2.03 2.11 3dg6A1 MET 291 HG2 0.13 0.15 0.04 -0.04 2.63 2.90 3dg6A1 MET 291 HG3 0.15 -0.00 0.01 -0.04 2.56 2.68 3dg6A1 MET 291 HE3 0.15 0.03 -0.00 -0.04 2.10 2.23 3dg6A1 GLY 292 H -0.01 0.53 0.29 -0.55 8.43 8.69 3dg6A1 GLY 292 HA2 -0.02 0.13 0.67 -0.51 4.01 4.29 3dg6A1 GLY 292 HA3 -0.04 -0.02 0.21 -0.51 4.01 3.66 3dg6A1 ASN 293 H -0.05 0.20 0.14 -0.55 8.53 8.28 3dg6A1 ASN 293 HA -0.00 0.16 0.93 -0.75 4.76 5.09 3dg6A1 ASN 293 HB2 -0.03 0.21 0.02 -0.04 2.88 3.04 3dg6A1 ASN 293 HB3 -0.08 0.01 0.11 -0.04 2.79 2.78 3dg6A1 ASN 293 HD21 0.08 -0.07 -0.07 -0.04 7.03 6.94 3dg6A1 ASN 293 HD22 0.03 0.49 -0.18 -0.04 7.74 8.04 3dg6A1 GLN 294 H -0.00 0.15 0.05 -0.55 8.47 8.12 3dg6A1 GLN 294 HA -0.05 0.21 0.57 -0.75 4.36 4.34 3dg6A1 GLN 294 HB2 -0.00 -0.09 -0.03 -0.04 2.15 1.99 3dg6A1 GLN 294 HB3 -0.01 -0.01 -0.03 -0.04 2.02 1.92 3dg6A1 GLN 294 HG2 0.05 0.03 -0.04 -0.04 2.40 2.39 3dg6A1 GLN 294 HG3 0.01 0.07 0.03 -0.04 2.39 2.46 3dg6A1 GLN 294 HE21 -0.08 0.01 -0.11 -0.04 6.97 6.75 3dg6A1 GLN 294 HE22 -0.07 0.04 -0.07 -0.04 7.69 7.54 3dg6A1 ILE 295 H -0.03 0.06 -0.59 -0.55 8.25 7.13 3dg6A1 ILE 295 HA 0.04 0.03 0.17 -0.75 4.18 3.66 3dg6A1 ILE 295 HB 0.07 0.20 0.22 -0.04 1.89 2.34 3dg6A1 ILE 295 HG12 -0.15 0.01 -0.12 -0.04 1.49 1.19 3dg6A1 ILE 295 HG13 -0.14 -0.10 -0.52 -0.04 1.21 0.40 3dg6A1 ILE 295 HG23 0.10 0.00 -0.01 -0.04 0.93 0.98 3dg6A1 ILE 295 HD13 -0.14 0.01 -0.17 -0.04 0.88 0.54 3dg6A1 ASP 296 H 0.07 -0.09 -0.14 -0.55 8.40 7.70 3dg6A1 ASP 296 HA 0.12 0.13 0.32 -0.75 4.63 4.44 3dg6A1 ASP 296 HB2 0.11 0.04 -0.09 -0.04 2.71 2.73 3dg6A1 ASP 296 HB3 0.08 -0.09 -0.05 -0.04 2.70 2.60 3dg6A1 GLY 297 H 0.23 0.01 0.10 -0.55 8.43 8.22 3dg6A1 GLY 297 HA2 0.18 0.32 0.66 -0.51 4.01 4.67 3dg6A1 GLY 297 HA3 0.20 0.03 0.36 -0.51 4.01 4.08 3dg6A1 GLN 298 H -0.03 0.24 0.14 -0.55 8.47 8.28 3dg6A1 GLN 298 HA -0.35 0.15 0.38 -0.75 4.36 3.79 3dg6A1 GLN 298 HB2 -0.16 -0.09 0.11 -0.04 2.15 1.97 3dg6A1 GLN 298 HB3 -0.28 0.09 0.04 -0.04 2.02 1.83 3dg6A1 GLN 298 HG2 -1.38 0.08 0.00 -0.04 2.40 1.06 3dg6A1 GLN 298 HG3 -0.31 0.02 0.02 -0.04 2.39 2.09 3dg6A1 GLN 298 HE21 -0.00 0.10 -0.05 -0.04 6.97 6.98 3dg6A1 GLN 298 HE22 0.05 0.09 -0.09 -0.04 7.69 7.70 3dg6A1 ILE 299 H 0.02 0.05 -0.24 -0.55 8.25 7.53 3dg6A1 ILE 299 HA -0.01 0.19 0.35 -0.75 4.18 3.95 3dg6A1 ILE 299 HB 0.10 -0.09 -0.02 -0.04 1.89 1.84 3dg6A1 ILE 299 HG12 -0.01 0.10 -0.13 -0.04 1.49 1.41 3dg6A1 ILE 299 HG13 -0.00 -0.14 -0.04 -0.04 1.21 0.99 3dg6A1 ILE 299 HG23 0.04 0.03 -0.25 -0.04 0.93 0.71 3dg6A1 ILE 299 HD13 0.01 0.03 -0.14 -0.04 0.88 0.74 3dg6A1 GLY 300 H 0.07 0.03 -0.24 -0.55 8.43 7.75 3dg6A1 GLY 300 HA2 0.02 0.11 0.40 -0.51 4.01 4.03 3dg6A1 GLY 300 HA3 0.03 -0.00 0.25 -0.51 4.01 3.79 3dg6A1 THR 301 H 0.02 0.36 -0.36 -0.55 8.28 7.75 3dg6A1 THR 301 HA 0.07 0.03 0.45 -0.75 4.39 4.18 3dg6A1 THR 301 HB -0.11 0.08 0.04 -0.04 4.32 4.28 3dg6A1 THR 301 HG23 0.16 0.04 -0.07 -0.04 1.22 1.30 3dg6A1 ALA 302 H -0.02 0.47 -0.20 -0.55 8.40 8.10 3dg6A1 ALA 302 HA 0.01 0.10 0.42 -0.75 4.34 4.12 3dg6A1 ALA 302 HB3 0.00 0.07 0.11 -0.04 1.41 1.55 3dg6A1 CYS 303 H 0.07 0.19 -0.51 -0.55 8.50 7.71 3dg6A1 CYS 303 HA 0.33 0.08 0.49 -0.75 4.58 4.73 3dg6A1 CYS 303 HB2 0.05 0.12 0.15 -0.04 2.97 3.25 3dg6A1 CYS 303 HB3 0.07 -0.05 -0.03 -0.04 2.97 2.92 3dg6A1 THR 304 H 0.09 0.42 -0.05 -0.55 8.28 8.19 3dg6A1 THR 304 HA 0.14 -0.07 0.39 -0.75 4.39 4.10 3dg6A1 THR 304 HB 0.08 0.14 0.16 -0.04 4.32 4.65 3dg6A1 THR 304 HG23 0.07 0.02 -0.13 -0.04 1.22 1.15 3dg6A1 VAL 305 H 0.07 0.56 -0.19 -0.55 8.24 8.14 3dg6A1 VAL 305 HA 0.05 0.04 0.32 -0.75 4.13 3.79 3dg6A1 VAL 305 HB 0.05 0.00 -0.02 -0.04 2.12 2.11 3dg6A1 VAL 305 HG13 0.03 0.03 -0.07 -0.04 0.97 0.91 3dg6A1 VAL 305 HG23 0.02 0.01 -0.24 -0.04 0.95 0.70 3dg6A1 SER 306 H 0.05 0.33 -0.38 -0.55 8.46 7.91 3dg6A1 SER 306 HA -0.09 0.02 0.42 -0.75 4.49 4.08 3dg6A1 SER 306 HB2 -0.06 0.09 0.19 -0.04 3.95 4.13 3dg6A1 SER 306 HB3 -0.33 -0.14 -0.04 -0.04 3.93 3.37 3dg6A1 PHE 307 H 0.16 0.46 -0.18 -0.55 8.34 8.22 3dg6A1 PHE 307 HA -0.22 0.09 0.48 -0.75 4.62 4.21 3dg6A1 PHE 307 HB2 0.13 -0.04 0.05 -0.04 3.15 3.25 3dg6A1 PHE 307 HB3 0.08 0.03 0.10 -0.04 3.06 3.23 3dg6A1 PHE 307 HD2 0.01 -0.01 -0.15 -0.04 7.28 7.09 3dg6A1 PHE 307 HE2 0.02 0.03 -0.14 -0.04 7.38 7.25 3dg6A1 PHE 307 HZ -0.21 0.06 -0.34 -0.04 7.32 6.79 3dg6A1 GLY 308 H 0.18 0.65 0.02 -0.55 8.43 8.72 3dg6A1 GLY 308 HA2 0.13 -0.05 0.28 -0.51 4.01 3.86 3dg6A1 GLY 308 HA3 0.10 0.06 0.22 -0.51 4.01 3.88 3dg6A1 THR 309 H -0.05 0.45 -0.40 -0.55 8.28 7.72 3dg6A1 THR 309 HA -0.02 0.13 0.41 -0.75 4.39 4.16 3dg6A1 THR 309 HB -0.07 0.16 -0.16 -0.04 4.32 4.21 3dg6A1 THR 309 HG23 -0.04 0.01 -0.29 -0.04 1.22 0.87 3dg6A1 ALA 310 H -0.29 0.37 -0.44 -0.55 8.40 7.49 3dg6A1 ALA 310 HA -0.34 -0.08 0.46 -0.75 4.34 3.62 3dg6A1 ALA 310 HB3 -0.80 0.06 0.03 -0.04 1.41 0.65 3dg6A1 PHE 311 H -0.17 0.30 -0.27 -0.55 8.34 7.65 3dg6A1 PHE 311 HA -0.19 0.24 0.94 -0.75 4.62 4.87 3dg6A1 PHE 311 HB2 -0.26 -0.04 -0.02 -0.04 3.15 2.79 3dg6A1 PHE 311 HB3 -0.15 -0.12 0.03 -0.04 3.06 2.78 3dg6A1 PHE 311 HD2 -0.63 0.02 -0.03 -0.04 7.28 6.59 3dg6A1 PHE 311 HE2 -0.58 -0.02 -0.02 -0.04 7.38 6.72 3dg6A1 PHE 311 HZ -0.24 0.01 0.03 -0.04 7.32 7.08 3dg6A1 GLU 312 H -0.28 0.19 0.15 -0.55 8.60 8.12 3dg6A1 GLU 312 HA -0.55 0.17 0.44 -0.75 4.29 3.59 3dg6A1 GLU 312 HB2 -1.43 0.07 0.11 -0.04 2.09 0.80 3dg6A1 GLU 312 HB3 -0.35 -0.04 0.12 -0.04 1.99 1.69 3dg6A1 GLU 312 HG2 -0.32 0.03 0.02 -0.04 2.34 2.03 3dg6A1 GLU 312 HG3 -0.27 0.03 -0.01 -0.04 2.34 2.05 3dg6A1 ARG 313 H 0.05 0.08 -0.03 -0.55 8.46 8.01 3dg6A1 ARG 313 HA -0.03 0.12 0.34 -0.75 4.34 4.03 3dg6A1 ARG 313 HB2 0.10 -0.05 0.01 -0.04 1.90 1.92 3dg6A1 ARG 313 HB3 -0.01 0.06 0.03 -0.04 1.80 1.84 3dg6A1 ARG 313 HG2 -0.01 -0.09 0.05 -0.04 1.67 1.58 3dg6A1 ARG 313 HG3 -0.10 0.04 0.02 -0.04 1.67 1.59 3dg6A1 ARG 313 HD2 -0.04 0.06 -0.00 -0.04 3.22 3.20 3dg6A1 ARG 313 HD3 -0.03 -0.00 -0.00 -0.04 3.22 3.14 3dg6A1 THR 314 H 0.12 0.05 -0.48 -0.55 8.28 7.42 3dg6A1 THR 314 HA 0.16 0.19 0.70 -0.75 4.39 4.69 3dg6A1 THR 314 HB 0.16 -0.08 0.01 -0.04 4.32 4.37 3dg6A1 THR 314 HG23 0.29 -0.04 -0.16 -0.04 1.22 1.27 3dg6A1 SER 315 H 0.03 0.31 -0.03 -0.55 8.46 8.22 3dg6A1 SER 315 HA 0.05 0.11 0.59 -0.75 4.49 4.47 3dg6A1 SER 315 HB2 0.05 -0.04 0.15 -0.04 3.95 4.07 3dg6A1 SER 315 HB3 0.05 0.10 0.11 -0.04 3.93 4.14 3dg6A1 ARG 316 H -0.06 0.24 -0.36 -0.55 8.46 7.72 3dg6A1 ARG 316 HA -0.07 0.04 0.46 -0.75 4.34 4.02 3dg6A1 ARG 316 HB2 -0.22 -0.06 0.09 -0.04 1.90 1.67 3dg6A1 ARG 316 HB3 -0.13 0.02 0.07 -0.04 1.80 1.71 3dg6A1 ARG 316 HG2 -0.19 0.12 0.00 -0.04 1.67 1.56 3dg6A1 ARG 316 HG3 -1.06 0.01 -0.23 -0.04 1.67 0.35 3dg6A1 ARG 316 HD2 -0.12 -0.02 0.01 -0.04 3.22 3.05 3dg6A1 ARG 316 HD3 -0.27 -0.04 -0.04 -0.04 3.22 2.84 3dg6A1 HIS 317 H 0.00 0.27 -0.45 -0.55 8.41 7.69 3dg6A1 HIS 317 HA 0.04 0.12 0.82 -0.75 4.63 4.85 3dg6A1 HIS 317 HB2 0.01 0.05 0.04 -0.04 3.26 3.32 3dg6A1 HIS 317 HB3 0.03 -0.09 0.05 -0.04 3.20 3.15 3dg6A1 HIS 317 HD2 0.13 -0.01 -0.05 -0.04 6.97 7.00 3dg6A1 HIS 317 HE1 0.05 -0.09 0.05 -0.04 7.75 7.71 3dg6A1 ALA 318 H 0.13 0.05 0.04 -0.55 8.40 8.08 3dg6A1 ALA 318 HA 0.05 0.10 0.43 -0.75 4.34 4.17 3dg6A1 ALA 318 HB3 0.06 -0.03 -0.28 -0.04 1.41 1.12 3dg6A1 GLY 319 H 0.04 0.75 0.30 -0.55 8.43 8.98 3dg6A1 GLY 319 HA2 0.06 0.20 0.90 -0.51 4.01 4.65 3dg6A1 GLY 319 HA3 0.06 -0.00 0.27 -0.51 4.01 3.82 3dg6A1 GLU 320 H 0.04 0.67 0.12 -0.55 8.60 8.88 3dg6A1 GLU 320 HA 0.00 0.34 0.64 -0.75 4.29 4.51 3dg6A1 GLU 320 HB2 -0.00 -0.07 0.07 -0.04 2.09 2.04 3dg6A1 GLU 320 HB3 -0.04 -0.15 0.04 -0.04 1.99 1.80 3dg6A1 GLU 320 HG2 -0.01 -0.01 -0.21 -0.04 2.34 2.08 3dg6A1 GLU 320 HG3 0.08 0.13 -0.14 -0.04 2.34 2.37 3dg6A1 LEU 321 H 0.02 0.35 0.23 -0.55 8.37 8.42 3dg6A1 LEU 321 HA 0.10 0.09 0.85 -0.75 4.35 4.64 3dg6A1 LEU 321 HB2 0.07 0.09 -0.04 -0.04 1.64 1.72 3dg6A1 LEU 321 HB3 0.13 -0.02 0.08 -0.04 1.64 1.78 3dg6A1 LEU 321 HG 0.06 -0.14 -0.82 -0.04 1.64 0.69 3dg6A1 LEU 321 HD13 0.05 0.06 -0.13 -0.04 0.93 0.87 3dg6A1 LEU 321 HD23 0.08 -0.01 -0.16 -0.04 0.89 0.76 3dg6A1 SER 322 H -0.01 0.10 0.02 -0.55 8.46 8.02 3dg6A1 SER 322 HA -0.36 0.29 1.04 -0.75 4.49 4.71 3dg6A1 SER 322 HB2 -0.24 0.05 0.06 -0.04 3.95 3.78 3dg6A1 SER 322 HB3 -0.11 0.10 -0.27 -0.04 3.93 3.61 3dg6A1 ASN 323 H -0.05 0.07 0.03 -0.55 8.53 8.03 3dg6A1 ASN 323 HA -0.03 0.23 0.49 -0.75 4.76 4.70 3dg6A1 ASN 323 HB2 -0.03 -0.11 0.08 -0.04 2.88 2.78 3dg6A1 ASN 323 HB3 0.02 0.08 0.08 -0.04 2.79 2.92 3dg6A1 ASN 323 HD21 -0.38 0.40 0.14 -0.04 7.03 7.15 3dg6A1 ASN 323 HD22 -0.11 0.01 0.08 -0.04 7.74 7.68 3dg6A1 PHE 324 H -0.04 0.05 -0.51 -0.55 8.34 7.28 3dg6A1 PHE 324 HA -0.01 0.12 0.36 -0.75 4.62 4.34 3dg6A1 PHE 324 HB2 -0.01 -0.15 -0.03 -0.04 3.15 2.92 3dg6A1 PHE 324 HB3 0.02 0.05 -0.22 -0.04 3.06 2.87 3dg6A1 PHE 324 HD2 -0.02 -0.04 -0.36 -0.04 7.28 6.82 3dg6A1 PHE 324 HE2 -0.03 0.21 -0.04 -0.04 7.38 7.47 3dg6A1 PHE 324 HZ -0.06 0.07 -0.15 -0.04 7.32 7.15 3dg6A1 LEU 325 H -0.68 0.34 -0.45 -0.55 8.37 7.03 3dg6A1 LEU 325 HA -0.16 0.07 0.34 -0.75 4.35 3.85 3dg6A1 LEU 325 HB2 -0.28 0.04 0.05 -0.04 1.64 1.42 3dg6A1 LEU 325 HB3 -0.20 0.03 0.02 -0.04 1.64 1.44 3dg6A1 LEU 325 HG -1.23 -0.09 0.06 -0.04 1.64 0.33 3dg6A1 LEU 325 HD13 -0.84 0.01 0.02 -0.04 0.93 0.07 3dg6A1 LEU 325 HD23 -0.28 0.00 0.00 -0.04 0.89 0.57 3dg6A1 ASP 326 H -0.08 0.28 -0.40 -0.55 8.40 7.66 3dg6A1 ASP 326 HA -0.02 0.14 0.56 -0.75 4.63 4.55 3dg6A1 ASP 326 HB2 0.14 0.08 0.08 -0.04 2.71 2.97 3dg6A1 ASP 326 HB3 0.19 0.04 0.14 -0.04 2.70 3.03 3dg6A1 MET 327 H -0.23 0.41 -0.37 -0.55 8.47 7.74 3dg6A1 MET 327 HA -0.69 -0.00 0.64 -0.75 4.52 3.71 3dg6A1 MET 327 HB2 -0.13 0.17 0.15 -0.04 2.15 2.30 3dg6A1 MET 327 HB3 -0.21 0.06 0.13 -0.04 2.03 1.97 3dg6A1 MET 327 HG2 -0.60 -0.02 -0.02 -0.04 2.63 1.95 3dg6A1 MET 327 HG3 -0.63 -0.00 -0.02 -0.04 2.56 1.86 3dg6A1 MET 327 HE3 -0.04 0.02 0.13 -0.04 2.10 2.16 3dg6A1 SER 328 H -0.13 0.56 0.31 -0.55 8.46 8.65 3dg6A1 SER 328 HA -0.01 0.11 0.48 -0.75 4.49 4.32 3dg6A1 SER 328 HB2 0.04 -0.03 0.07 -0.04 3.95 3.99 3dg6A1 SER 328 HB3 0.02 -0.01 -0.09 -0.04 3.93 3.81 3dg6A1 ASP 329 H -0.10 0.21 -0.12 -0.55 8.40 7.84 3dg6A1 ASP 329 HA 0.00 0.12 0.42 -0.75 4.63 4.42 3dg6A1 ASP 329 HB2 0.08 0.14 -0.38 -0.04 2.71 2.52 3dg6A1 ASP 329 HB3 -0.15 -0.06 -0.12 -0.04 2.70 2.34 3dg6A1 ASP 330 H -0.01 0.36 0.19 -0.55 8.40 8.39 3dg6A1 ASP 330 HA -0.11 0.11 0.50 -0.75 4.63 4.37 3dg6A1 ASP 330 HB2 -0.03 0.16 -0.26 -0.04 2.71 2.54 3dg6A1 ASP 330 HB3 -0.05 -0.05 0.01 -0.04 2.70 2.56 3dg6A1 LEU 331 H -0.10 0.00 0.11 -0.55 8.37 7.84 3dg6A1 LEU 331 HA -0.04 0.30 0.79 -0.75 4.35 4.65 3dg6A1 LEU 331 HB2 -0.17 -0.07 -0.01 -0.04 1.64 1.35 3dg6A1 LEU 331 HB3 -0.15 0.01 0.08 -0.04 1.64 1.54 3dg6A1 LEU 331 HG -0.41 -0.07 -0.09 -0.04 1.64 1.03 3dg6A1 LEU 331 HD13 -0.99 0.01 -0.11 -0.04 0.93 -0.20 3dg6A1 LEU 331 HD23 -0.13 0.04 -0.33 -0.04 0.89 0.42 3dg6A1 LEU 332 H -0.05 -0.01 -0.14 -0.55 8.37 7.62 3dg6A1 LEU 332 HA -0.04 0.27 0.67 -0.75 4.35 4.50 3dg6A1 LEU 332 HB2 -0.05 0.02 -0.20 -0.04 1.64 1.36 3dg6A1 LEU 332 HB3 -0.04 0.05 -0.02 -0.04 1.64 1.59 3dg6A1 LEU 332 HG -0.08 -0.21 -0.07 -0.04 1.64 1.24 3dg6A1 LEU 332 HD13 -0.09 0.04 -0.08 -0.04 0.93 0.75 3dg6A1 LEU 332 HD23 -0.04 -0.02 -0.21 -0.04 0.89 0.58 3dg6A1 THR 333 H -0.02 0.43 0.25 -0.55 8.28 8.39 3dg6A1 THR 333 HA -0.01 0.07 0.50 -0.75 4.39 4.19 3dg6A1 THR 333 HB -0.01 0.04 0.03 -0.04 4.32 4.34 3dg6A1 THR 333 HG23 -0.01 0.00 -0.22 -0.04 1.22 0.95 3dg6A1 VAL 334 H -0.02 -0.00 -0.16 -0.55 8.24 7.51 3dg6A1 VAL 334 HA -0.01 0.25 0.80 -0.75 4.13 4.42 3dg6A1 VAL 334 HB -0.02 -0.06 0.12 -0.04 2.12 2.12 3dg6A1 VAL 334 HG13 -0.01 0.05 -0.08 -0.04 0.97 0.89 3dg6A1 VAL 334 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 3dg6A1 PRO 335 HA -0.07 -0.14 0.38 -0.51 4.44 4.11 3dg6A1 PRO 335 HB2 0.02 0.11 -0.06 -0.04 2.28 2.31 3dg6A1 PRO 335 HB3 0.01 -0.02 0.04 -0.04 2.02 2.00 3dg6A1 PRO 335 HG2 0.02 0.08 0.00 -0.04 2.03 2.09 3dg6A1 PRO 335 HG3 -0.00 0.00 -0.06 -0.04 2.03 1.93 3dg6A1 PRO 335 HD2 0.00 0.13 0.11 -0.04 3.68 3.88 3dg6A1 PRO 335 HD3 -0.00 0.25 -0.05 -0.04 3.65 3.81 3dg6A1 LEU 336 H -0.19 -0.06 0.13 -0.55 8.37 7.71 3dg6A1 LEU 336 HA -0.05 0.13 0.48 -0.75 4.35 4.15 3dg6A1 LEU 336 HB2 -0.53 -0.07 0.05 -0.04 1.64 1.05 3dg6A1 LEU 336 HB3 -0.10 0.09 -0.03 -0.04 1.64 1.57 3dg6A1 LEU 336 HG -0.32 -0.15 0.08 -0.04 1.64 1.21 3dg6A1 LEU 336 HD13 -0.39 0.02 -0.03 -0.04 0.93 0.48 3dg6A1 LEU 336 HD23 -0.08 0.05 -0.00 -0.04 0.89 0.81 3dg6A1 GLN 337 H 0.04 0.19 0.17 -0.55 8.47 8.32 3dg6A1 GLN 337 HA 0.12 0.16 0.94 -0.75 4.36 4.83 3dg6A1 GLN 337 HB2 0.04 -0.02 0.11 -0.04 2.15 2.24 3dg6A1 GLN 337 HB3 0.06 0.04 -0.03 -0.04 2.02 2.05 3dg6A1 GLN 337 HG2 0.02 0.08 -0.14 -0.04 2.40 2.33 3dg6A1 GLN 337 HG3 0.02 -0.02 -0.04 -0.04 2.39 2.31 3dg6A1 GLN 337 HE21 0.05 -0.07 -0.13 -0.04 6.97 6.78 3dg6A1 GLN 337 HE22 0.02 0.33 -0.26 -0.04 7.69 7.74 3dg6A1 ILE 338 H 0.16 0.20 0.13 -0.55 8.25 8.18 3dg6A1 ILE 338 HA 0.12 0.31 0.99 -0.75 4.18 4.84 3dg6A1 ILE 338 HB 0.00 -0.03 0.12 -0.04 1.89 1.94 3dg6A1 ILE 338 HG12 0.11 0.06 -0.17 -0.04 1.49 1.45 3dg6A1 ILE 338 HG13 0.19 -0.09 -0.24 -0.04 1.21 1.03 3dg6A1 ILE 338 HG23 0.05 0.03 -0.23 -0.04 0.93 0.73 3dg6A1 ILE 338 HD13 -0.14 0.01 -0.09 -0.04 0.88 0.63 3dg6A1 SER 339 H 0.11 0.56 0.29 -0.55 8.46 8.87 3dg6A1 SER 339 HA 0.11 0.19 0.85 -0.75 4.49 4.87 3dg6A1 SER 339 HB2 0.05 -0.00 0.04 -0.04 3.95 4.00 3dg6A1 SER 339 HB3 0.07 0.02 -0.16 -0.04 3.93 3.82 3dg6A1 ASP 340 H 0.06 0.20 0.08 -0.55 8.40 8.19 3dg6A1 ASP 340 HA 0.04 0.05 0.34 -0.75 4.63 4.31 3dg6A1 ASP 340 HB2 0.06 0.15 -0.04 -0.04 2.71 2.84 3dg6A1 ASP 340 HB3 0.04 0.01 0.21 -0.04 2.70 2.92 3dg6A1 GLY 341 H 0.07 0.60 -0.14 -0.55 8.43 8.41 3dg6A1 GLY 341 HA2 0.02 -0.11 -0.09 -0.51 4.01 3.32 3dg6A1 GLY 341 HA3 0.01 0.21 0.24 -0.51 4.01 3.95 3dg6A1 GLN 342 H 0.06 0.42 -0.34 -0.55 8.47 8.07 3dg6A1 GLN 342 HA 0.02 0.18 1.03 -0.75 4.36 4.84 3dg6A1 GLN 342 HB2 0.07 0.08 -0.03 -0.04 2.15 2.23 3dg6A1 GLN 342 HB3 -0.04 -0.07 -0.07 -0.04 2.02 1.80 3dg6A1 GLN 342 HG2 -0.01 -0.05 -0.17 -0.04 2.40 2.13 3dg6A1 GLN 342 HG3 0.02 0.20 -0.38 -0.04 2.39 2.19 3dg6A1 GLN 342 HE21 -0.01 -0.05 -0.07 -0.04 6.97 6.80 3dg6A1 GLN 342 HE22 -0.01 0.01 -0.08 -0.04 7.69 7.57 3dg6A1 LEU 343 H 0.02 0.63 0.26 -0.55 8.37 8.73 3dg6A1 LEU 343 HA 0.14 0.21 0.95 -0.75 4.35 4.89 3dg6A1 LEU 343 HB2 0.09 -0.03 -0.11 -0.04 1.64 1.55 3dg6A1 LEU 343 HB3 0.06 -0.05 0.05 -0.04 1.64 1.66 3dg6A1 LEU 343 HG 0.07 0.16 -0.27 -0.04 1.64 1.56 3dg6A1 LEU 343 HD13 0.09 -0.02 -0.01 -0.04 0.93 0.96 3dg6A1 LEU 343 HD23 0.09 -0.03 -0.10 -0.04 0.89 0.81 3dg6A1 HIS 344 H 0.29 0.18 0.16 -0.55 8.41 8.48 3dg6A1 HIS 344 HA 0.00 0.12 0.90 -0.75 4.63 4.90 3dg6A1 HIS 344 HB2 0.00 -0.07 0.10 -0.04 3.26 3.25 3dg6A1 HIS 344 HB3 -0.01 0.21 0.10 -0.04 3.20 3.46 3dg6A1 HIS 344 HD2 -0.01 0.03 -0.02 -0.04 6.97 6.92 3dg6A1 HIS 344 HE1 0.01 0.03 -0.09 -0.04 7.75 7.66 3dg6A1 ARG 345 H 0.02 0.51 0.20 -0.55 8.46 8.64 3dg6A1 ARG 345 HA 0.01 -0.04 0.46 -0.75 4.34 4.02 3dg6A1 ARG 345 HB2 -0.03 -0.08 0.02 -0.04 1.90 1.77 3dg6A1 ARG 345 HB3 -0.03 0.03 -0.06 -0.04 1.80 1.70 3dg6A1 ARG 345 HG2 -0.05 0.02 0.01 -0.04 1.67 1.60 3dg6A1 ARG 345 HG3 -0.01 0.12 0.13 -0.04 1.67 1.87 3dg6A1 ARG 345 HD2 -0.00 0.03 -0.53 -0.04 3.22 2.68 3dg6A1 ARG 345 HD3 -0.03 -0.05 -0.13 -0.04 3.22 2.97 3dg6A1 ARG 346 H 0.00 0.04 0.14 -0.55 8.46 8.09 3dg6A1 ARG 346 HA 0.01 0.10 0.43 -0.75 4.34 4.12 3dg6A1 ARG 346 HB2 -0.00 0.07 0.07 -0.04 1.90 2.00 3dg6A1 ARG 346 HB3 -0.00 -0.11 0.11 -0.04 1.80 1.76 3dg6A1 ARG 346 HG2 -0.00 -0.10 0.12 -0.04 1.67 1.64 3dg6A1 ARG 346 HG3 -0.01 0.05 0.04 -0.04 1.67 1.71 3dg6A1 ARG 346 HD2 -0.01 0.03 0.13 -0.04 3.22 3.34 3dg6A1 ARG 346 HD3 -0.00 0.01 0.04 -0.04 3.22 3.24 3dg6A1 PRO 347 HA -0.00 0.12 0.52 -0.51 4.44 4.57 3dg6A1 PRO 347 HB2 -0.01 0.00 0.03 -0.04 2.28 2.26 3dg6A1 PRO 347 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 3dg6A1 PRO 347 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 3dg6A1 PRO 347 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 3dg6A1 PRO 347 HD2 -0.00 0.06 0.25 -0.04 3.68 3.95 3dg6A1 PRO 347 HD3 0.00 0.19 0.18 -0.04 3.65 3.99 3dg6A1 GLY 348 H -0.00 0.03 -0.18 -0.55 8.43 7.73 3dg6A1 GLY 348 HA2 -0.00 0.12 0.41 -0.51 4.01 4.03 3dg6A1 GLY 348 HA3 -0.00 -0.03 0.24 -0.51 4.01 3.71 3dg6A1 PRO 349 HA 0.01 0.05 -0.13 -0.51 4.44 3.86 3dg6A1 PRO 349 HB2 0.01 -0.06 -0.08 -0.04 2.28 2.10 3dg6A1 PRO 349 HB3 0.01 0.11 -0.04 -0.04 2.02 2.06 3dg6A1 PRO 349 HG2 0.00 0.06 0.05 -0.04 2.03 2.10 3dg6A1 PRO 349 HG3 0.00 0.14 -0.09 -0.04 2.03 2.04 3dg6A1 PRO 349 HD2 0.00 0.04 0.12 -0.04 3.68 3.81 3dg6A1 PRO 349 HD3 -0.00 0.16 0.15 -0.04 3.65 3.91 3dg6A1 GLY 350 H 0.03 0.78 0.19 -0.55 8.43 8.88 3dg6A1 GLY 350 HA2 0.08 0.06 0.48 -0.51 4.01 4.12 3dg6A1 GLY 350 HA3 0.06 0.08 0.61 -0.51 4.01 4.24 3dg6A1 LEU 351 H 0.07 0.12 0.28 -0.55 8.37 8.29 3dg6A1 LEU 351 HA 0.03 0.07 0.56 -0.75 4.35 4.26 3dg6A1 LEU 351 HB2 0.06 -0.03 0.11 -0.04 1.64 1.74 3dg6A1 LEU 351 HB3 0.06 -0.00 0.06 -0.04 1.64 1.71 3dg6A1 LEU 351 HG 0.17 -0.06 0.10 -0.04 1.64 1.81 3dg6A1 LEU 351 HD13 0.12 -0.00 0.05 -0.04 0.93 1.05 3dg6A1 LEU 351 HD23 0.25 -0.00 -0.05 -0.04 0.89 1.04 3dg6A1 GLY 352 H 0.02 0.37 -0.30 -0.55 8.43 7.97 3dg6A1 GLY 352 HA2 0.00 0.05 0.08 -0.51 4.01 3.64 3dg6A1 GLY 352 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 3dg6A1 ILE 353 H 0.01 0.06 -0.12 -0.55 8.25 7.65 3dg6A1 ILE 353 HA -0.01 0.26 0.90 -0.75 4.18 4.58 3dg6A1 ILE 353 HB -0.02 -0.10 -0.01 -0.04 1.89 1.72 3dg6A1 ILE 353 HG12 0.02 -0.07 -0.13 -0.04 1.49 1.27 3dg6A1 ILE 353 HG13 0.01 -0.00 -0.33 -0.04 1.21 0.84 3dg6A1 ILE 353 HG23 -0.01 0.07 -0.23 -0.04 0.93 0.71 3dg6A1 ILE 353 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 3dg6A1 GLU 354 H -0.02 0.18 0.17 -0.55 8.60 8.39 3dg6A1 GLU 354 HA -0.01 0.17 0.76 -0.75 4.29 4.46 3dg6A1 GLU 354 HB2 -0.01 0.11 -0.16 -0.04 2.09 1.99 3dg6A1 GLU 354 HB3 -0.01 -0.08 0.01 -0.04 1.99 1.87 3dg6A1 GLU 354 HG2 -0.01 0.10 -0.24 -0.04 2.34 2.15 3dg6A1 GLU 354 HG3 -0.01 0.01 0.07 -0.04 2.34 2.37 3dg6A1 ILE 355 H -0.01 0.20 0.08 -0.55 8.25 7.97 3dg6A1 ILE 355 HA -0.04 0.15 0.64 -0.75 4.18 4.19 3dg6A1 ILE 355 HB -0.02 0.03 0.04 -0.04 1.89 1.90 3dg6A1 ILE 355 HG12 -0.02 -0.03 -0.09 -0.04 1.49 1.32 3dg6A1 ILE 355 HG13 -0.03 0.04 -0.09 -0.04 1.21 1.09 3dg6A1 ILE 355 HG23 -0.05 0.01 -0.21 -0.04 0.93 0.63 3dg6A1 ILE 355 HD13 -0.05 -0.01 -0.20 -0.04 0.88 0.57 3dg6A1 ASP 356 H -0.02 0.81 0.28 -0.55 8.40 8.92 3dg6A1 ASP 356 HA -0.01 0.16 0.55 -0.75 4.63 4.57 3dg6A1 ASP 356 HB2 -0.01 0.11 -0.19 -0.04 2.71 2.59 3dg6A1 ASP 356 HB3 0.00 -0.05 0.10 -0.04 2.70 2.71 3dg6A1 PRO 357 HA 0.00 0.06 0.36 -0.51 4.44 4.35 3dg6A1 PRO 357 HB2 0.00 0.01 0.06 -0.04 2.28 2.32 3dg6A1 PRO 357 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 3dg6A1 PRO 357 HG2 0.00 0.06 0.10 -0.04 2.03 2.16 3dg6A1 PRO 357 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 3dg6A1 PRO 357 HD2 -0.00 0.06 0.23 -0.04 3.68 3.93 3dg6A1 PRO 357 HD3 -0.00 0.37 0.40 -0.04 3.65 4.37 3dg6A1 ASP 358 H 0.00 0.15 -0.17 -0.55 8.40 7.84 3dg6A1 ASP 358 HA 0.00 0.12 0.44 -0.75 4.63 4.44 3dg6A1 ASP 358 HB2 -0.01 -0.00 0.02 -0.04 2.71 2.68 3dg6A1 ASP 358 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 3dg6A1 LYS 359 H 0.02 0.12 -0.28 -0.55 8.42 7.73 3dg6A1 LYS 359 HA 0.08 0.10 0.45 -0.75 4.32 4.20 3dg6A1 LYS 359 HB2 0.03 0.09 0.16 -0.04 1.87 2.11 3dg6A1 LYS 359 HB3 0.16 -0.01 -0.02 -0.04 1.79 1.87 3dg6A1 LYS 359 HG2 0.03 -0.10 0.01 -0.04 1.46 1.36 3dg6A1 LYS 359 HG3 0.04 0.11 0.05 -0.04 1.46 1.61 3dg6A1 LYS 359 HD2 0.25 0.03 0.05 -0.04 1.69 1.97 3dg6A1 LYS 359 HD3 0.08 -0.03 -0.03 -0.04 1.68 1.66 3dg6A1 LYS 359 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.94 3dg6A1 LYS 359 HE3 0.05 0.05 0.04 -0.04 2.99 3.09 3dg6A1 LEU 360 H 0.02 0.51 -0.11 -0.55 8.37 8.24 3dg6A1 LEU 360 HA -0.00 -0.02 0.33 -0.75 4.35 3.90 3dg6A1 LEU 360 HB2 -0.04 -0.05 -0.00 -0.04 1.64 1.50 3dg6A1 LEU 360 HB3 0.00 0.12 0.06 -0.04 1.64 1.78 3dg6A1 LEU 360 HG 0.03 0.06 -0.27 -0.04 1.64 1.41 3dg6A1 LEU 360 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.80 3dg6A1 LEU 360 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.77 3dg6A1 ALA 361 H 0.03 0.48 -0.20 -0.55 8.40 8.16 3dg6A1 ALA 361 HA 0.02 0.01 0.38 -0.75 4.34 4.00 3dg6A1 ALA 361 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 3dg6A1 HIS 362 H 0.05 0.31 -0.32 -0.55 8.41 7.91 3dg6A1 HIS 362 HA -0.12 0.06 0.50 -0.75 4.63 4.31 3dg6A1 HIS 362 HB2 -0.19 0.01 0.13 -0.04 3.26 3.17 3dg6A1 HIS 362 HB3 -0.44 0.03 0.17 -0.04 3.20 2.91 3dg6A1 HIS 362 HD2 -0.13 -0.02 0.04 -0.04 6.97 6.82 3dg6A1 HIS 362 HE1 -0.17 -0.03 -0.01 -0.04 7.75 7.50 3dg6A1 TYR 363 H 0.07 0.45 -0.03 -0.55 8.29 8.23 3dg6A1 TYR 363 HA -0.05 0.24 0.86 -0.75 4.56 4.86 3dg6A1 TYR 363 HB2 0.04 -0.01 0.00 -0.04 3.06 3.05 3dg6A1 TYR 363 HB3 0.17 -0.14 0.00 -0.04 2.98 2.97 3dg6A1 TYR 363 HD2 0.06 0.15 0.05 -0.04 7.15 7.37 3dg6A1 TYR 363 HE2 0.11 -0.01 -0.00 -0.04 6.85 6.90 3dg6A1 ARG 364 H 0.10 0.48 -0.09 -0.55 8.46 8.39 3dg6A1 ARG 364 HA 0.23 0.01 0.65 -0.75 4.34 4.48 3dg6A1 ARG 364 HB2 0.10 -0.10 0.12 -0.04 1.90 1.98 3dg6A1 ARG 364 HB3 0.10 -0.01 0.11 -0.04 1.80 1.96 3dg6A1 ARG 364 HG2 0.04 0.24 0.09 -0.04 1.67 2.00 3dg6A1 ARG 364 HG3 0.04 -0.12 -0.12 -0.04 1.67 1.43 3dg6A1 ARG 364 HD2 0.04 -0.03 -0.16 -0.04 3.22 3.03 3dg6A1 ARG 364 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.19 3dg6A1 THR 365 H 0.11 0.55 0.20 -0.55 8.28 8.59 3dg6A1 THR 365 HA 0.04 0.28 0.92 -0.75 4.39 4.88 3dg6A1 THR 365 HB 0.03 -0.04 0.14 -0.04 4.32 4.41 3dg6A1 THR 365 HG23 0.06 0.04 -0.16 -0.04 1.22 1.12 3dg6A1 ASP 366 H 0.05 0.16 -0.11 -0.55 8.40 7.96 3dg6A1 ASP 366 HA 0.03 0.21 0.68 -0.75 4.63 4.79 3dg6A1 ASP 366 HB2 0.03 0.03 0.10 -0.04 2.71 2.83 3dg6A1 ASP 366 HB3 0.05 -0.01 0.07 -0.04 2.70 2.77