============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 7 1.000 6.229 25.322 -50.609 -99.200 -91.000 PHE 27 1.000 16.507 27.705 -38.982 -99.200 -91.000 TYR 68 0.840 19.659 23.921 -43.064 -99.200 -91.000 PHE 71 1.000 4.907 23.395 -42.124 -99.200 -91.000 HIS 97 0.900 22.196 21.267 -46.602 -99.200 -91.000 TYR 98 0.840 14.589 18.440 -41.106 -99.200 -91.000 TYR 101 0.840 3.607 16.249 -46.604 -99.200 -91.000 HIS 119 0.900 -10.314 14.449 -44.214 -99.200 -91.000 PHE 120 1.000 -6.586 12.181 -41.255 -99.200 -91.000 TYR 129 0.840 7.159 10.818 -55.080 -99.200 -91.000 PHE 130 1.000 8.039 15.200 -49.190 -99.200 -91.000 TYR 145 0.840 -5.604 22.773 -37.479 -99.200 -91.000 PHE 146 1.000 -6.255 22.049 -28.079 -99.200 -91.000 HIS 152 0.900 -14.262 23.269 -39.966 -99.200 -91.000 PHE 153 1.000 -15.416 19.210 -35.054 -99.200 -91.000 TYR 164 0.840 -24.383 28.280 -26.032 -99.200 -91.000 TYR 197 0.840 13.697 15.917 -33.230 -99.200 -91.000 HIS 209 0.900 -8.642 16.467 -22.562 -99.200 -91.000 TYR 214 0.840 -11.856 18.295 -27.219 -99.200 -91.000 HIS 221 0.900 -10.985 26.783 -19.041 -99.200 -91.000 HIS 227 0.900 -26.006 20.035 -21.330 -99.200 -91.000 TYR 236 0.840 -20.449 14.681 -37.423 -99.200 -91.000 PHE 247 1.000 -14.168 13.419 -35.440 -99.200 -91.000 PHE 249 1.000 -5.919 6.753 -38.562 -99.200 -91.000 TYR 250 0.840 -8.721 11.904 -35.597 -99.200 -91.000 TRP 274 1.040 -6.191 27.393 -27.810 -99.200 -91.000 TRP6 274 1.020 -8.463 27.291 -28.446 -99.200 -91.000 HIS 278 0.900 -6.392 31.510 -27.799 -99.200 -91.000 PHE 282 1.000 -14.801 28.782 -27.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dxfB1 LYS 4 HA -0.02 -0.05 0.21 -0.75 4.32 3.71 3dxfB1 LYS 4 HB2 -0.04 -0.04 0.08 -0.04 1.87 1.82 3dxfB1 LYS 4 HB3 -0.02 -0.02 -0.01 -0.04 1.79 1.70 3dxfB1 LYS 4 HG2 -0.03 0.02 0.06 -0.04 1.46 1.46 3dxfB1 LYS 4 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.41 3dxfB1 LYS 4 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 3dxfB1 LYS 4 HD3 -0.01 0.02 0.05 -0.04 1.68 1.70 3dxfB1 LYS 4 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 3dxfB1 LYS 4 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 3dxfB1 LYS 5 H -0.07 0.18 0.14 -0.55 8.42 8.12 3dxfB1 LYS 5 HA 0.01 -0.03 0.28 -0.75 4.32 3.82 3dxfB1 LYS 5 HB2 0.06 0.05 0.15 -0.04 1.87 2.10 3dxfB1 LYS 5 HB3 -0.10 -0.02 0.03 -0.04 1.79 1.65 3dxfB1 LYS 5 HG2 -0.40 -0.02 0.09 -0.04 1.46 1.09 3dxfB1 LYS 5 HG3 -0.19 -0.00 0.15 -0.04 1.46 1.37 3dxfB1 LYS 5 HD2 -0.29 0.05 0.05 -0.04 1.69 1.45 3dxfB1 LYS 5 HD3 -1.30 0.01 0.03 -0.04 1.68 0.38 3dxfB1 LYS 5 HE2 -0.29 -0.02 0.04 -0.04 2.99 2.68 3dxfB1 LYS 5 HE3 -0.19 -0.01 0.06 -0.04 2.99 2.80 3dxfB1 LEU 6 H 0.10 0.12 0.29 -0.55 8.37 8.33 3dxfB1 LEU 6 HA 0.11 0.23 0.90 -0.75 4.35 4.84 3dxfB1 LEU 6 HB2 0.05 0.05 0.03 -0.04 1.64 1.73 3dxfB1 LEU 6 HB3 0.07 0.09 0.16 -0.04 1.64 1.92 3dxfB1 LEU 6 HG 0.04 -0.06 -0.53 -0.04 1.64 1.05 3dxfB1 LEU 6 HD13 0.03 0.01 -0.30 -0.04 0.93 0.63 3dxfB1 LEU 6 HD23 0.03 -0.01 -0.28 -0.04 0.89 0.58 3dxfB1 VAL 7 H 0.08 0.91 0.35 -0.55 8.24 9.04 3dxfB1 VAL 7 HA 0.03 0.28 1.02 -0.75 4.13 4.71 3dxfB1 VAL 7 HB -0.05 0.03 0.05 -0.04 2.12 2.11 3dxfB1 VAL 7 HG13 -0.04 -0.04 -0.32 -0.04 0.97 0.53 3dxfB1 VAL 7 HG23 -0.39 -0.00 -0.17 -0.04 0.95 0.34 3dxfB1 VAL 8 H 0.04 0.56 0.38 -0.55 8.24 8.67 3dxfB1 VAL 8 HA -0.04 0.25 0.96 -0.75 4.13 4.54 3dxfB1 VAL 8 HB 0.05 -0.07 0.13 -0.04 2.12 2.19 3dxfB1 VAL 8 HG13 -0.30 -0.04 -0.25 -0.04 0.97 0.34 3dxfB1 VAL 8 HG23 0.00 0.04 -0.08 -0.04 0.95 0.87 3dxfB1 VAL 9 H -0.10 0.77 0.41 -0.55 8.24 8.77 3dxfB1 VAL 9 HA 0.19 0.13 1.11 -0.75 4.13 4.80 3dxfB1 VAL 9 HB 0.01 0.02 0.14 -0.04 2.12 2.25 3dxfB1 VAL 9 HG13 0.14 -0.02 -0.07 -0.04 0.97 0.98 3dxfB1 VAL 9 HG23 0.03 0.02 -0.29 -0.04 0.95 0.67 3dxfB1 PHE 10 H 0.37 0.74 0.38 -0.55 8.34 9.27 3dxfB1 PHE 10 HA 0.04 0.10 0.83 -0.75 4.62 4.84 3dxfB1 PHE 10 HB2 -0.04 -0.07 0.33 -0.04 3.15 3.33 3dxfB1 PHE 10 HB3 0.00 -0.05 0.20 -0.04 3.06 3.18 3dxfB1 PHE 10 HD2 0.01 0.09 -0.04 -0.04 7.28 7.30 3dxfB1 PHE 10 HE2 0.02 0.03 -0.14 -0.04 7.38 7.24 3dxfB1 PHE 10 HZ 0.02 0.10 -0.12 -0.04 7.32 7.28 3dxfB1 GLY 11 H 0.20 0.17 0.25 -0.55 8.43 8.51 3dxfB1 GLY 11 HA2 0.10 -0.04 0.40 -0.51 4.01 3.96 3dxfB1 GLY 11 HA3 0.12 0.01 0.46 -0.51 4.01 4.09 3dxfB1 GLY 12 H 0.05 0.51 0.01 -0.55 8.43 8.47 3dxfB1 GLY 12 HA2 0.04 0.17 0.02 -0.51 4.01 3.73 3dxfB1 GLY 12 HA3 0.02 0.09 0.10 -0.51 4.01 3.70 3dxfB1 THR 13 H 0.04 -0.05 -0.32 -0.55 8.28 7.41 3dxfB1 THR 13 HA 0.02 0.21 0.61 -0.75 4.39 4.48 3dxfB1 THR 13 HB 0.03 -0.09 0.02 -0.04 4.32 4.24 3dxfB1 THR 13 HG23 0.02 -0.00 0.13 -0.04 1.22 1.33 3dxfB1 GLY 14 H 0.06 0.41 -0.34 -0.55 8.43 8.01 3dxfB1 GLY 14 HA2 0.05 0.13 0.69 -0.51 4.01 4.37 3dxfB1 GLY 14 HA3 0.06 -0.05 0.33 -0.51 4.01 3.85 3dxfB1 ALA 15 H 0.06 0.13 0.14 -0.55 8.40 8.18 3dxfB1 ALA 15 HA -0.02 0.16 0.36 -0.75 4.34 4.09 3dxfB1 ALA 15 HB3 -0.06 -0.00 0.09 -0.04 1.41 1.40 3dxfB1 GLN 16 H 0.04 0.04 -0.12 -0.55 8.47 7.89 3dxfB1 GLN 16 HA -0.08 0.15 0.42 -0.75 4.36 4.09 3dxfB1 GLN 16 HB2 0.17 -0.05 0.11 -0.04 2.15 2.35 3dxfB1 GLN 16 HB3 0.26 0.10 -0.03 -0.04 2.02 2.30 3dxfB1 GLN 16 HG2 -0.03 0.03 0.01 -0.04 2.40 2.36 3dxfB1 GLN 16 HG3 0.10 -0.10 0.05 -0.04 2.39 2.40 3dxfB1 GLN 16 HE21 0.07 0.09 0.03 -0.04 6.97 7.11 3dxfB1 GLN 16 HE22 0.37 -0.07 0.02 -0.04 7.69 7.96 3dxfB1 GLY 17 H 0.17 0.08 -0.04 -0.55 8.43 8.09 3dxfB1 GLY 17 HA2 0.12 0.03 0.38 -0.51 4.01 4.02 3dxfB1 GLY 17 HA3 0.19 0.30 0.11 -0.51 4.01 4.11 3dxfB1 GLY 18 H 0.02 0.22 -0.57 -0.55 8.43 7.56 3dxfB1 GLY 18 HA2 0.00 0.14 0.53 -0.51 4.01 4.17 3dxfB1 GLY 18 HA3 -0.00 0.11 0.20 -0.51 4.01 3.81 3dxfB1 SER 19 H -0.06 0.39 -0.10 -0.55 8.46 8.14 3dxfB1 SER 19 HA -0.05 0.07 0.55 -0.75 4.49 4.31 3dxfB1 SER 19 HB2 -0.09 -0.01 0.22 -0.04 3.95 4.02 3dxfB1 SER 19 HB3 -0.13 0.12 0.24 -0.04 3.93 4.12 3dxfB1 VAL 20 H -0.18 0.49 -0.16 -0.55 8.24 7.84 3dxfB1 VAL 20 HA -0.21 -0.02 0.36 -0.75 4.13 3.51 3dxfB1 VAL 20 HB -0.31 0.03 0.08 -0.04 2.12 1.89 3dxfB1 VAL 20 HG13 -0.26 0.01 -0.17 -0.04 0.97 0.52 3dxfB1 VAL 20 HG23 -1.14 0.04 -0.10 -0.04 0.95 -0.29 3dxfB1 ALA 21 H -0.05 0.57 -0.20 -0.55 8.40 8.17 3dxfB1 ALA 21 HA -0.02 0.03 0.29 -0.75 4.34 3.90 3dxfB1 ALA 21 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 3dxfB1 ARG 22 H -0.02 0.53 -0.17 -0.55 8.46 8.24 3dxfB1 ARG 22 HA -0.00 0.07 0.38 -0.75 4.34 4.03 3dxfB1 ARG 22 HB2 -0.01 0.06 0.15 -0.04 1.90 2.05 3dxfB1 ARG 22 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.73 3dxfB1 ARG 22 HG2 0.00 -0.00 0.00 -0.04 1.67 1.63 3dxfB1 ARG 22 HG3 -0.00 0.11 0.07 -0.04 1.67 1.80 3dxfB1 ARG 22 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 3dxfB1 ARG 22 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 3dxfB1 THR 23 H -0.03 0.49 -0.22 -0.55 8.28 7.97 3dxfB1 THR 23 HA -0.00 0.04 0.52 -0.75 4.39 4.20 3dxfB1 THR 23 HB -0.04 0.10 0.08 -0.04 4.32 4.41 3dxfB1 THR 23 HG23 -0.00 -0.03 -0.31 -0.04 1.22 0.84 3dxfB1 LEU 24 H -0.00 0.57 -0.05 -0.55 8.37 8.34 3dxfB1 LEU 24 HA 0.10 -0.03 0.42 -0.75 4.35 4.08 3dxfB1 LEU 24 HB2 0.02 0.13 0.09 -0.04 1.64 1.84 3dxfB1 LEU 24 HB3 0.09 0.07 -0.13 -0.04 1.64 1.63 3dxfB1 LEU 24 HG 0.14 -0.02 -0.05 -0.04 1.64 1.67 3dxfB1 LEU 24 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.77 3dxfB1 LEU 24 HD23 -0.05 -0.00 -0.16 -0.04 0.89 0.63 3dxfB1 LEU 25 H 0.02 0.48 -0.22 -0.55 8.37 8.11 3dxfB1 LEU 25 HA 0.03 0.10 0.51 -0.75 4.35 4.24 3dxfB1 LEU 25 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 3dxfB1 LEU 25 HB3 0.01 0.15 0.00 -0.04 1.64 1.76 3dxfB1 LEU 25 HG 0.02 -0.02 -0.04 -0.04 1.64 1.55 3dxfB1 LEU 25 HD13 0.01 -0.03 -0.22 -0.04 0.93 0.64 3dxfB1 LEU 25 HD23 0.02 0.04 -0.12 -0.04 0.89 0.78 3dxfB1 GLU 26 H 0.01 0.34 -0.20 -0.55 8.60 8.21 3dxfB1 GLU 26 HA 0.01 0.01 0.44 -0.75 4.29 4.00 3dxfB1 GLU 26 HB2 0.01 0.09 0.20 -0.04 2.09 2.35 3dxfB1 GLU 26 HB3 0.01 0.02 0.24 -0.04 1.99 2.22 3dxfB1 GLU 26 HG2 0.01 -0.01 -0.12 -0.04 2.34 2.17 3dxfB1 GLU 26 HG3 0.01 -0.01 0.03 -0.04 2.34 2.32 3dxfB1 ASP 27 H 0.02 0.52 -0.02 -0.55 8.40 8.38 3dxfB1 ASP 27 HA 0.01 -0.02 0.40 -0.75 4.63 4.26 3dxfB1 ASP 27 HB2 0.03 -0.04 0.10 -0.04 2.71 2.76 3dxfB1 ASP 27 HB3 0.06 0.06 0.16 -0.04 2.70 2.93 3dxfB1 GLY 28 H 0.03 0.57 -0.11 -0.55 8.43 8.38 3dxfB1 GLY 28 HA2 0.01 0.13 0.29 -0.51 4.01 3.94 3dxfB1 GLY 28 HA3 -0.01 0.08 0.26 -0.51 4.01 3.83 3dxfB1 THR 29 H -0.08 0.01 -0.25 -0.55 8.28 7.41 3dxfB1 THR 29 HA -0.18 0.15 0.67 -0.75 4.39 4.28 3dxfB1 THR 29 HB -0.43 -0.01 0.07 -0.04 4.32 3.90 3dxfB1 THR 29 HG23 -0.13 0.01 -0.05 -0.04 1.22 1.01 3dxfB1 PHE 30 H 0.02 0.05 -0.10 -0.55 8.34 7.76 3dxfB1 PHE 30 HA -0.02 0.28 0.94 -0.75 4.62 5.08 3dxfB1 PHE 30 HB2 0.02 -0.10 -0.04 -0.04 3.15 2.99 3dxfB1 PHE 30 HB3 0.03 0.10 -0.01 -0.04 3.06 3.14 3dxfB1 PHE 30 HD2 0.00 0.01 -0.09 -0.04 7.28 7.16 3dxfB1 PHE 30 HE2 -0.02 0.00 -0.12 -0.04 7.38 7.20 3dxfB1 PHE 30 HZ 0.08 0.15 -0.34 -0.04 7.32 7.18 3dxfB1 LYS 31 H 0.13 0.57 0.13 -0.55 8.42 8.70 3dxfB1 LYS 31 HA 0.05 0.08 0.61 -0.75 4.32 4.32 3dxfB1 LYS 31 HB2 0.04 0.14 -0.03 -0.04 1.87 1.98 3dxfB1 LYS 31 HB3 0.07 -0.12 -0.01 -0.04 1.79 1.69 3dxfB1 LYS 31 HG2 0.03 -0.06 -0.08 -0.04 1.46 1.31 3dxfB1 LYS 31 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 3dxfB1 LYS 31 HD2 0.02 0.04 -0.01 -0.04 1.69 1.70 3dxfB1 LYS 31 HD3 0.03 0.02 -0.03 -0.04 1.68 1.65 3dxfB1 LYS 31 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 3dxfB1 LYS 31 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3dxfB1 VAL 32 H 0.04 0.22 0.12 -0.55 8.24 8.07 3dxfB1 VAL 32 HA 0.04 0.34 1.16 -0.75 4.13 4.92 3dxfB1 VAL 32 HB 0.02 -0.04 0.01 -0.04 2.12 2.08 3dxfB1 VAL 32 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.79 3dxfB1 VAL 32 HG23 0.07 0.04 -0.36 -0.04 0.95 0.65 3dxfB1 ARG 33 H -0.00 0.65 0.34 -0.55 8.46 8.89 3dxfB1 ARG 33 HA -0.02 0.31 1.04 -0.75 4.34 4.92 3dxfB1 ARG 33 HB2 -0.01 0.01 -0.02 -0.04 1.90 1.84 3dxfB1 ARG 33 HB3 -0.04 -0.02 0.07 -0.04 1.80 1.77 3dxfB1 ARG 33 HG2 -0.08 -0.10 -0.25 -0.04 1.67 1.21 3dxfB1 ARG 33 HG3 -0.03 -0.01 -0.07 -0.04 1.67 1.52 3dxfB1 ARG 33 HD2 -0.04 0.21 -0.02 -0.04 3.22 3.33 3dxfB1 ARG 33 HD3 -0.04 -0.12 -0.07 -0.04 3.22 2.95 3dxfB1 VAL 34 H -0.04 0.76 0.37 -0.55 8.24 8.78 3dxfB1 VAL 34 HA -0.08 0.23 1.00 -0.75 4.13 4.53 3dxfB1 VAL 34 HB -0.02 0.05 0.03 -0.04 2.12 2.13 3dxfB1 VAL 34 HG13 -0.01 -0.03 -0.22 -0.04 0.97 0.66 3dxfB1 VAL 34 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.73 3dxfB1 VAL 35 H -0.21 0.69 0.32 -0.55 8.24 8.49 3dxfB1 VAL 35 HA -0.11 0.40 0.98 -0.75 4.13 4.65 3dxfB1 VAL 35 HB -0.46 -0.19 0.08 -0.04 2.12 1.51 3dxfB1 VAL 35 HG13 -0.03 0.01 -0.21 -0.04 0.97 0.70 3dxfB1 VAL 35 HG23 -0.68 0.04 -0.21 -0.04 0.95 0.06 3dxfB1 THR 36 H -0.02 0.74 0.37 -0.55 8.28 8.82 3dxfB1 THR 36 HA 0.03 -0.05 0.89 -0.75 4.39 4.51 3dxfB1 THR 36 HB 0.01 0.08 -0.22 -0.04 4.32 4.15 3dxfB1 THR 36 HG23 0.02 -0.20 -0.15 -0.04 1.22 0.85 3dxfB1 ALA 37 H 0.04 0.08 0.16 -0.55 8.40 8.14 3dxfB1 ALA 37 HA 0.03 0.06 0.63 -0.75 4.34 4.30 3dxfB1 ALA 37 HB3 0.03 -0.00 0.08 -0.04 1.41 1.48 3dxfB1 ASN 38 H 0.02 -0.03 -0.15 -0.55 8.53 7.83 3dxfB1 ASN 38 HA 0.02 0.28 0.86 -0.75 4.76 5.16 3dxfB1 ASN 38 HB2 0.02 -0.08 0.15 -0.04 2.88 2.93 3dxfB1 ASN 38 HB3 0.02 0.08 0.11 -0.04 2.79 2.96 3dxfB1 ASN 38 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.93 3dxfB1 ASN 38 HD22 0.01 0.07 0.00 -0.04 7.74 7.78 3dxfB1 PRO 39 HA 0.01 0.10 0.39 -0.51 4.44 4.44 3dxfB1 PRO 39 HB2 0.00 0.09 -0.04 -0.04 2.28 2.30 3dxfB1 PRO 39 HB3 0.00 0.04 -0.16 -0.04 2.02 1.86 3dxfB1 PRO 39 HG2 0.01 0.06 -0.01 -0.04 2.03 2.04 3dxfB1 PRO 39 HG3 0.01 0.04 -0.08 -0.04 2.03 1.95 3dxfB1 PRO 39 HD2 0.01 0.14 0.02 -0.04 3.68 3.81 3dxfB1 PRO 39 HD3 0.01 0.13 -0.59 -0.04 3.65 3.16 3dxfB1 LYS 42 HA 0.01 0.05 0.33 -0.75 4.32 3.96 3dxfB1 LYS 42 HB2 0.01 -0.10 0.18 -0.04 1.87 1.92 3dxfB1 LYS 42 HB3 0.01 0.05 0.02 -0.04 1.79 1.83 3dxfB1 LYS 42 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 3dxfB1 LYS 42 HG3 0.01 -0.01 0.04 -0.04 1.46 1.47 3dxfB1 LYS 42 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 3dxfB1 LYS 42 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 3dxfB1 LYS 42 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 3dxfB1 LYS 42 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 3dxfB1 ALA 43 H 0.01 0.18 0.16 -0.55 8.40 8.21 3dxfB1 ALA 43 HA 0.01 0.13 0.70 -0.75 4.34 4.43 3dxfB1 ALA 43 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 3dxfB1 ALA 44 H 0.01 0.23 -0.27 -0.55 8.40 7.83 3dxfB1 ALA 44 HA 0.01 0.11 0.38 -0.75 4.34 4.07 3dxfB1 ALA 44 HB3 0.01 0.05 -0.20 -0.04 1.41 1.22 3dxfB1 LYS 45 H 0.01 0.19 -0.45 -0.55 8.42 7.60 3dxfB1 LYS 45 HA 0.00 0.11 0.55 -0.75 4.32 4.24 3dxfB1 LYS 45 HB2 0.01 0.14 0.13 -0.04 1.87 2.10 3dxfB1 LYS 45 HB3 0.00 -0.00 0.02 -0.04 1.79 1.77 3dxfB1 LYS 45 HG2 0.00 -0.02 0.05 -0.04 1.46 1.46 3dxfB1 LYS 45 HG3 0.01 0.05 0.15 -0.04 1.46 1.63 3dxfB1 LYS 45 HD2 0.01 0.02 0.17 -0.04 1.69 1.84 3dxfB1 LYS 45 HD3 0.01 -0.04 0.03 -0.04 1.68 1.63 3dxfB1 LYS 45 HE2 0.01 0.21 -0.34 -0.04 2.99 2.82 3dxfB1 LYS 45 HE3 0.01 -0.04 -0.24 -0.04 2.99 2.67 3dxfB1 GLU 46 H 0.01 0.24 -0.21 -0.55 8.60 8.08 3dxfB1 GLU 46 HA 0.00 0.07 0.45 -0.75 4.29 4.05 3dxfB1 GLU 46 HB2 0.01 0.08 0.14 -0.04 2.09 2.28 3dxfB1 GLU 46 HB3 0.01 0.02 -0.04 -0.04 1.99 1.94 3dxfB1 GLU 46 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 3dxfB1 GLU 46 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 3dxfB1 LEU 47 H 0.01 0.32 -0.31 -0.55 8.37 7.84 3dxfB1 LEU 47 HA 0.00 0.07 0.36 -0.75 4.35 4.03 3dxfB1 LEU 47 HB2 0.00 0.01 0.04 -0.04 1.64 1.65 3dxfB1 LEU 47 HB3 0.00 -0.00 -0.11 -0.04 1.64 1.49 3dxfB1 LEU 47 HG 0.01 0.14 0.04 -0.04 1.64 1.79 3dxfB1 LEU 47 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 3dxfB1 LEU 47 HD23 0.00 0.00 -0.07 -0.04 0.89 0.78 3dxfB1 ARG 48 H 0.00 0.31 -0.33 -0.55 8.46 7.89 3dxfB1 ARG 48 HA 0.00 0.45 0.50 -0.75 4.34 4.54 3dxfB1 ARG 48 HB2 0.00 -0.02 0.13 -0.04 1.90 1.97 3dxfB1 ARG 48 HB3 0.00 0.03 0.13 -0.04 1.80 1.92 3dxfB1 ARG 48 HG2 0.00 -0.00 -0.13 -0.04 1.67 1.50 3dxfB1 ARG 48 HG3 0.00 0.07 0.11 -0.04 1.67 1.80 3dxfB1 ARG 48 HD2 0.00 -0.03 0.01 -0.04 3.22 3.15 3dxfB1 ARG 48 HD3 0.00 -0.05 0.04 -0.04 3.22 3.17 3dxfB1 LEU 49 H 0.00 0.48 -0.15 -0.55 8.37 8.16 3dxfB1 LEU 49 HA 0.00 -0.00 0.45 -0.75 4.35 4.04 3dxfB1 LEU 49 HB2 0.00 0.09 0.20 -0.04 1.64 1.89 3dxfB1 LEU 49 HB3 0.00 -0.04 0.01 -0.04 1.64 1.57 3dxfB1 LEU 49 HG 0.00 0.04 0.07 -0.04 1.64 1.71 3dxfB1 LEU 49 HD13 0.00 -0.04 -0.11 -0.04 0.93 0.74 3dxfB1 LEU 49 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 3dxfB1 GLN 50 H 0.00 0.44 -0.32 -0.55 8.47 8.05 3dxfB1 GLN 50 HA 0.00 0.05 0.53 -0.75 4.36 4.20 3dxfB1 GLN 50 HB2 0.00 0.02 0.11 -0.04 2.15 2.24 3dxfB1 GLN 50 HB3 0.01 -0.03 0.11 -0.04 2.02 2.06 3dxfB1 GLN 50 HG2 0.00 -0.01 0.02 -0.04 2.40 2.37 3dxfB1 GLN 50 HG3 0.00 -0.02 -0.04 -0.04 2.39 2.29 3dxfB1 GLN 50 HE21 0.01 -0.09 -0.07 -0.04 6.97 6.78 3dxfB1 GLN 50 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.60 3dxfB1 GLY 51 H 0.00 0.43 -0.58 -0.55 8.43 7.74 3dxfB1 GLY 51 HA2 0.00 -0.02 0.24 -0.51 4.01 3.72 3dxfB1 GLY 51 HA3 0.01 0.14 0.72 -0.51 4.01 4.36 3dxfB1 ALA 52 H 0.00 0.44 0.00 -0.55 8.40 8.30 3dxfB1 ALA 52 HA 0.01 0.18 0.56 -0.75 4.34 4.33 3dxfB1 ALA 52 HB3 0.00 -0.05 -0.21 -0.04 1.41 1.11 3dxfB1 GLU 53 H 0.00 0.51 0.39 -0.55 8.60 8.95 3dxfB1 GLU 53 HA -0.00 0.06 0.76 -0.75 4.29 4.35 3dxfB1 GLU 53 HB2 0.00 0.07 0.16 -0.04 2.09 2.28 3dxfB1 GLU 53 HB3 -0.01 -0.03 0.21 -0.04 1.99 2.12 3dxfB1 GLU 53 HG2 -0.01 -0.01 -0.17 -0.04 2.34 2.11 3dxfB1 GLU 53 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 3dxfB1 VAL 54 H -0.01 0.19 0.14 -0.55 8.24 8.01 3dxfB1 VAL 54 HA -0.02 0.16 0.97 -0.75 4.13 4.49 3dxfB1 VAL 54 HB -0.01 -0.03 0.10 -0.04 2.12 2.15 3dxfB1 VAL 54 HG13 -0.01 -0.03 -0.21 -0.04 0.97 0.68 3dxfB1 VAL 54 HG23 -0.00 0.10 -0.14 -0.04 0.95 0.86 3dxfB1 VAL 55 H -0.04 0.92 0.38 -0.55 8.24 8.95 3dxfB1 VAL 55 HA -0.01 0.15 0.99 -0.75 4.13 4.51 3dxfB1 VAL 55 HB -0.02 0.02 0.03 -0.04 2.12 2.11 3dxfB1 VAL 55 HG13 -0.02 0.02 -0.19 -0.04 0.97 0.74 3dxfB1 VAL 55 HG23 -0.08 -0.01 -0.13 -0.04 0.95 0.69 3dxfB1 GLN 56 H -0.00 0.16 0.17 -0.55 8.47 8.25 3dxfB1 GLN 56 HA 0.00 0.32 0.96 -0.75 4.36 4.89 3dxfB1 GLN 56 HB2 0.00 -0.01 0.04 -0.04 2.15 2.15 3dxfB1 GLN 56 HB3 0.00 -0.02 0.11 -0.04 2.02 2.07 3dxfB1 GLN 56 HG2 0.01 -0.08 -0.06 -0.04 2.40 2.23 3dxfB1 GLN 56 HG3 0.01 0.09 0.06 -0.04 2.39 2.52 3dxfB1 GLN 56 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 3dxfB1 GLN 56 HE22 0.01 -0.06 0.01 -0.04 7.69 7.62 3dxfB1 GLY 57 H 0.02 0.52 0.14 -0.55 8.43 8.57 3dxfB1 GLY 57 HA2 0.03 -0.05 0.27 -0.51 4.01 3.75 3dxfB1 GLY 57 HA3 0.03 0.17 0.61 -0.51 4.01 4.32 3dxfB1 ASP 58 H 0.03 0.12 0.17 -0.55 8.40 8.17 3dxfB1 ASP 58 HA 0.06 0.21 0.91 -0.75 4.63 5.06 3dxfB1 ASP 58 HB2 0.03 0.08 0.12 -0.04 2.71 2.89 3dxfB1 ASP 58 HB3 0.02 -0.08 0.08 -0.04 2.70 2.67 3dxfB1 GLN 59 H 0.04 0.16 0.12 -0.55 8.47 8.24 3dxfB1 GLN 59 HA 0.04 0.22 0.35 -0.75 4.36 4.22 3dxfB1 GLN 59 HB2 -0.01 -0.05 0.08 -0.04 2.15 2.12 3dxfB1 GLN 59 HB3 -0.06 0.14 0.16 -0.04 2.02 2.23 3dxfB1 GLN 59 HG2 -0.04 0.11 -0.04 -0.04 2.40 2.38 3dxfB1 GLN 59 HG3 0.08 -0.09 -0.01 -0.04 2.39 2.33 3dxfB1 GLN 59 HE21 -0.01 0.23 0.18 -0.04 6.97 7.33 3dxfB1 GLN 59 HE22 0.11 -0.07 0.07 -0.04 7.69 7.75 3dxfB1 ASP 60 H 0.01 -0.01 -0.44 -0.55 8.40 7.41 3dxfB1 ASP 60 HA -0.02 0.17 0.65 -0.75 4.63 4.69 3dxfB1 ASP 60 HB2 0.00 -0.03 -0.02 -0.04 2.71 2.63 3dxfB1 ASP 60 HB3 -0.01 0.05 0.05 -0.04 2.70 2.75 3dxfB1 ASP 61 H 0.02 0.35 -0.24 -0.55 8.40 7.99 3dxfB1 ASP 61 HA 0.01 0.11 0.53 -0.75 4.63 4.52 3dxfB1 ASP 61 HB2 0.02 -0.07 0.08 -0.04 2.71 2.70 3dxfB1 ASP 61 HB3 0.03 0.08 0.22 -0.04 2.70 3.00 3dxfB1 GLN 62 H 0.00 0.25 0.18 -0.55 8.47 8.36 3dxfB1 GLN 62 HA 0.01 0.13 0.24 -0.75 4.36 3.98 3dxfB1 GLN 62 HB2 -0.01 0.08 0.06 -0.04 2.15 2.25 3dxfB1 GLN 62 HB3 -0.00 -0.05 0.13 -0.04 2.02 2.06 3dxfB1 GLN 62 HG2 0.01 -0.00 -0.22 -0.04 2.40 2.14 3dxfB1 GLN 62 HG3 -0.01 0.05 -0.03 -0.04 2.39 2.37 3dxfB1 GLN 62 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 3dxfB1 GLN 62 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.62 3dxfB1 VAL 63 H 0.01 0.09 0.01 -0.55 8.24 7.80 3dxfB1 VAL 63 HA 0.01 0.14 0.47 -0.75 4.13 4.00 3dxfB1 VAL 63 HB 0.01 -0.07 0.08 -0.04 2.12 2.09 3dxfB1 VAL 63 HG13 0.01 0.03 -0.15 -0.04 0.97 0.83 3dxfB1 VAL 63 HG23 0.01 0.02 0.04 -0.04 0.95 0.98 3dxfB1 ILE 64 H 0.02 0.04 -0.23 -0.55 8.25 7.53 3dxfB1 ILE 64 HA 0.02 0.11 0.51 -0.75 4.18 4.07 3dxfB1 ILE 64 HB 0.03 0.03 0.06 -0.04 1.89 1.97 3dxfB1 ILE 64 HG12 0.02 -0.13 0.03 -0.04 1.49 1.37 3dxfB1 ILE 64 HG13 0.02 -0.02 0.05 -0.04 1.21 1.22 3dxfB1 ILE 64 HG23 0.02 -0.00 0.01 -0.04 0.93 0.92 3dxfB1 ILE 64 HD13 0.01 0.03 -0.00 -0.04 0.88 0.88 3dxfB1 MET 65 H 0.05 0.42 -0.18 -0.55 8.47 8.21 3dxfB1 MET 65 HA 0.13 0.05 0.47 -0.75 4.52 4.41 3dxfB1 MET 65 HB2 0.06 0.05 0.03 -0.04 2.15 2.25 3dxfB1 MET 65 HB3 0.13 -0.01 -0.09 -0.04 2.03 2.02 3dxfB1 MET 65 HG2 0.08 0.26 -0.00 -0.04 2.63 2.93 3dxfB1 MET 65 HG3 0.07 -0.07 -0.13 -0.04 2.56 2.39 3dxfB1 MET 65 HE3 0.09 -0.03 -0.41 -0.04 2.10 1.71 3dxfB1 GLU 66 H 0.04 0.52 -0.14 -0.55 8.60 8.47 3dxfB1 GLU 66 HA 0.05 0.09 0.51 -0.75 4.29 4.19 3dxfB1 GLU 66 HB2 0.03 0.01 0.07 -0.04 2.09 2.16 3dxfB1 GLU 66 HB3 0.02 0.03 0.08 -0.04 1.99 2.09 3dxfB1 GLU 66 HG2 0.03 0.01 -0.16 -0.04 2.34 2.18 3dxfB1 GLU 66 HG3 0.03 0.02 -0.01 -0.04 2.34 2.34 3dxfB1 LEU 67 H 0.03 0.40 -0.17 -0.55 8.37 8.09 3dxfB1 LEU 67 HA 0.02 0.04 0.44 -0.75 4.35 4.10 3dxfB1 LEU 67 HB2 0.02 0.02 0.15 -0.04 1.64 1.78 3dxfB1 LEU 67 HB3 0.02 0.09 0.17 -0.04 1.64 1.88 3dxfB1 LEU 67 HG 0.01 0.00 0.02 -0.04 1.64 1.63 3dxfB1 LEU 67 HD13 0.01 -0.03 -0.00 -0.04 0.93 0.87 3dxfB1 LEU 67 HD23 0.00 0.01 -0.23 -0.04 0.89 0.63 3dxfB1 ALA 68 H 0.03 0.36 -0.34 -0.55 8.40 7.91 3dxfB1 ALA 68 HA -0.02 0.06 0.39 -0.75 4.34 4.01 3dxfB1 ALA 68 HB3 -0.04 -0.01 -0.02 -0.04 1.41 1.30 3dxfB1 LEU 69 H 0.06 0.25 -0.44 -0.55 8.37 7.70 3dxfB1 LEU 69 HA 0.07 0.06 0.44 -0.75 4.35 4.16 3dxfB1 LEU 69 HB2 0.09 0.05 0.08 -0.04 1.64 1.82 3dxfB1 LEU 69 HB3 0.09 -0.03 -0.01 -0.04 1.64 1.64 3dxfB1 LEU 69 HG 0.29 0.04 -0.08 -0.04 1.64 1.85 3dxfB1 LEU 69 HD13 0.12 -0.04 -0.13 -0.04 0.93 0.84 3dxfB1 LEU 69 HD23 0.26 -0.01 -0.11 -0.04 0.89 0.99 3dxfB1 ASN 70 H 0.03 0.20 -0.53 -0.55 8.53 7.68 3dxfB1 ASN 70 HA 0.03 -0.02 0.47 -0.75 4.76 4.50 3dxfB1 ASN 70 HB2 0.03 -0.01 0.08 -0.04 2.88 2.94 3dxfB1 ASN 70 HB3 0.02 0.20 0.15 -0.04 2.79 3.12 3dxfB1 ASN 70 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.93 3dxfB1 ASN 70 HD22 0.03 0.01 0.04 -0.04 7.74 7.77 3dxfB1 GLY 71 H 0.03 0.17 0.19 -0.55 8.43 8.28 3dxfB1 GLY 71 HA2 0.03 -0.02 0.30 -0.51 4.01 3.81 3dxfB1 GLY 71 HA3 0.03 0.10 0.53 -0.51 4.01 4.16 3dxfB1 ALA 72 H 0.04 0.30 -0.18 -0.55 8.40 8.01 3dxfB1 ALA 72 HA 0.06 0.05 0.38 -0.75 4.34 4.08 3dxfB1 ALA 72 HB3 0.05 0.04 -0.02 -0.04 1.41 1.44 3dxfB1 TYR 73 H 0.17 0.41 0.43 -0.55 8.29 8.75 3dxfB1 TYR 73 HA -0.16 0.07 0.80 -0.75 4.56 4.51 3dxfB1 TYR 73 HB2 -0.03 -0.05 0.21 -0.04 3.06 3.14 3dxfB1 TYR 73 HB3 0.04 0.12 0.18 -0.04 2.98 3.28 3dxfB1 TYR 73 HD2 -0.12 0.00 -0.02 -0.04 7.15 6.97 3dxfB1 TYR 73 HE2 0.22 0.07 0.01 -0.04 6.85 7.10 3dxfB1 ALA 74 H 0.10 0.42 0.30 -0.55 8.40 8.66 3dxfB1 ALA 74 HA -0.05 0.32 0.85 -0.75 4.34 4.71 3dxfB1 ALA 74 HB3 -0.04 -0.01 -0.11 -0.04 1.41 1.21 3dxfB1 THR 75 H -0.03 0.40 0.33 -0.55 8.28 8.42 3dxfB1 THR 75 HA 0.09 0.18 0.95 -0.75 4.39 4.86 3dxfB1 THR 75 HB 0.13 0.07 -0.15 -0.04 4.32 4.33 3dxfB1 THR 75 HG23 0.07 -0.00 -0.07 -0.04 1.22 1.18 3dxfB1 PHE 76 H 0.23 0.78 0.40 -0.55 8.34 9.20 3dxfB1 PHE 76 HA -0.02 0.34 1.01 -0.75 4.62 5.20 3dxfB1 PHE 76 HB2 -0.03 0.05 0.05 -0.04 3.15 3.17 3dxfB1 PHE 76 HB3 0.02 -0.04 0.21 -0.04 3.06 3.21 3dxfB1 PHE 76 HD2 -0.01 0.03 -0.05 -0.04 7.28 7.20 3dxfB1 PHE 76 HE2 -0.05 -0.09 -0.22 -0.04 7.38 6.98 3dxfB1 PHE 76 HZ -0.07 -0.09 -0.12 -0.04 7.32 7.00 3dxfB1 ILE 77 H -0.32 0.72 0.27 -0.55 8.25 8.37 3dxfB1 ILE 77 HA -0.08 0.08 0.91 -0.75 4.18 4.33 3dxfB1 ILE 77 HB -0.00 0.02 0.08 -0.04 1.89 1.95 3dxfB1 ILE 77 HG12 -0.45 0.00 -0.13 -0.04 1.49 0.87 3dxfB1 ILE 77 HG13 0.01 -0.01 -0.33 -0.04 1.21 0.84 3dxfB1 ILE 77 HG23 -0.11 -0.02 -0.19 -0.04 0.93 0.56 3dxfB1 ILE 77 HD13 0.04 0.02 -0.16 -0.04 0.88 0.73 3dxfB1 VAL 78 H -0.11 0.22 0.12 -0.55 8.24 7.92 3dxfB1 VAL 78 HA -0.28 0.14 0.64 -0.75 4.13 3.88 3dxfB1 VAL 78 HB -0.29 0.07 0.01 -0.04 2.12 1.87 3dxfB1 VAL 78 HG13 0.08 -0.03 -0.13 -0.04 0.97 0.85 3dxfB1 VAL 78 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.87 3dxfB1 THR 79 H -0.05 0.23 0.12 -0.55 8.28 8.03 3dxfB1 THR 79 HA -0.01 0.14 0.82 -0.75 4.39 4.59 3dxfB1 THR 79 HB 0.02 -0.03 0.08 -0.04 4.32 4.35 3dxfB1 THR 79 HG23 0.02 0.01 -0.13 -0.04 1.22 1.09 3dxfB1 ASN 80 H 0.01 0.19 0.07 -0.55 8.53 8.25 3dxfB1 ASN 80 HA 0.01 0.30 0.80 -0.75 4.76 5.11 3dxfB1 ASN 80 HB2 0.02 -0.02 -0.11 -0.04 2.88 2.73 3dxfB1 ASN 80 HB3 0.02 0.02 0.07 -0.04 2.79 2.85 3dxfB1 ASN 80 HD21 0.04 0.01 -0.00 -0.04 7.03 7.04 3dxfB1 ASN 80 HD22 0.04 -0.04 -0.03 -0.04 7.74 7.66 3dxfB1 SER 86 HA 0.00 -0.06 0.29 -0.75 4.49 3.98 3dxfB1 SER 86 HB2 -0.00 0.12 0.12 -0.04 3.95 4.15 3dxfB1 SER 86 HB3 -0.00 0.00 0.22 -0.04 3.93 4.11 3dxfB1 GLN 87 H 0.00 0.15 0.10 -0.55 8.47 8.17 3dxfB1 GLN 87 HA 0.00 0.11 0.38 -0.75 4.36 4.10 3dxfB1 GLN 87 HB2 0.01 -0.02 0.15 -0.04 2.15 2.24 3dxfB1 GLN 87 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 3dxfB1 GLN 87 HG2 -0.02 0.06 -0.20 -0.04 2.40 2.20 3dxfB1 GLN 87 HG3 -0.00 -0.05 0.09 -0.04 2.39 2.39 3dxfB1 GLN 87 HE21 -0.02 0.02 -0.10 -0.04 6.97 6.83 3dxfB1 GLN 87 HE22 -0.02 0.06 -0.13 -0.04 7.69 7.56 3dxfB1 GLU 88 H -0.01 0.10 -0.08 -0.55 8.60 8.07 3dxfB1 GLU 88 HA -0.04 0.08 0.39 -0.75 4.29 3.97 3dxfB1 GLU 88 HB2 -0.02 -0.05 0.07 -0.04 2.09 2.05 3dxfB1 GLU 88 HB3 -0.03 0.09 -0.06 -0.04 1.99 1.95 3dxfB1 GLU 88 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.26 3dxfB1 GLU 88 HG3 -0.02 0.06 0.03 -0.04 2.34 2.37 3dxfB1 GLN 89 H -0.02 0.11 -0.26 -0.55 8.47 7.75 3dxfB1 GLN 89 HA -0.03 0.06 0.39 -0.75 4.36 4.02 3dxfB1 GLN 89 HB2 -0.02 -0.01 0.11 -0.04 2.15 2.19 3dxfB1 GLN 89 HB3 -0.01 0.17 0.19 -0.04 2.02 2.33 3dxfB1 GLN 89 HG2 -0.02 -0.02 -0.20 -0.04 2.40 2.12 3dxfB1 GLN 89 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.34 3dxfB1 GLN 89 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.94 3dxfB1 GLN 89 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 3dxfB1 GLU 90 H -0.02 0.50 -0.09 -0.55 8.60 8.45 3dxfB1 GLU 90 HA -0.02 -0.03 0.34 -0.75 4.29 3.83 3dxfB1 GLU 90 HB2 -0.00 0.20 0.08 -0.04 2.09 2.33 3dxfB1 GLU 90 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 3dxfB1 GLU 90 HG2 0.01 -0.01 -0.28 -0.04 2.34 2.02 3dxfB1 GLU 90 HG3 0.01 -0.14 0.00 -0.04 2.34 2.17 3dxfB1 VAL 91 H -0.04 0.56 -0.17 -0.55 8.24 8.03 3dxfB1 VAL 91 HA -0.09 0.03 0.49 -0.75 4.13 3.81 3dxfB1 VAL 91 HB -0.08 0.12 0.13 -0.04 2.12 2.25 3dxfB1 VAL 91 HG13 -0.14 -0.00 -0.09 -0.04 0.97 0.70 3dxfB1 VAL 91 HG23 -0.04 0.08 0.06 -0.04 0.95 1.01 3dxfB1 LYS 92 H -0.08 0.52 -0.05 -0.55 8.42 8.25 3dxfB1 LYS 92 HA -0.15 0.02 0.45 -0.75 4.32 3.89 3dxfB1 LYS 92 HB2 -0.07 0.12 0.20 -0.04 1.87 2.08 3dxfB1 LYS 92 HB3 -0.08 -0.02 0.05 -0.04 1.79 1.70 3dxfB1 LYS 92 HG2 -0.09 -0.04 0.04 -0.04 1.46 1.33 3dxfB1 LYS 92 HG3 -0.07 0.30 0.08 -0.04 1.46 1.73 3dxfB1 LYS 92 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.57 3dxfB1 LYS 92 HD3 -0.06 0.01 -0.00 -0.04 1.68 1.59 3dxfB1 LYS 92 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.89 3dxfB1 LYS 92 HE3 -0.05 -0.00 -0.06 -0.04 2.99 2.84 3dxfB1 GLN 93 H -0.07 0.58 -0.10 -0.55 8.47 8.33 3dxfB1 GLN 93 HA -0.08 0.18 0.39 -0.75 4.36 4.10 3dxfB1 GLN 93 HB2 -0.05 0.09 0.13 -0.04 2.15 2.27 3dxfB1 GLN 93 HB3 -0.06 -0.09 0.00 -0.04 2.02 1.83 3dxfB1 GLN 93 HG2 -0.03 0.02 -0.24 -0.04 2.40 2.11 3dxfB1 GLN 93 HG3 -0.04 0.22 -0.07 -0.04 2.39 2.46 3dxfB1 GLN 93 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.91 3dxfB1 GLN 93 HE22 -0.02 0.04 -0.13 -0.04 7.69 7.54 3dxfB1 GLY 94 H -0.12 0.46 -0.21 -0.55 8.43 8.02 3dxfB1 GLY 94 HA2 -0.16 0.02 0.47 -0.51 4.01 3.83 3dxfB1 GLY 94 HA3 -0.16 0.04 0.28 -0.51 4.01 3.66 3dxfB1 LYS 95 H -0.26 0.67 -0.01 -0.55 8.42 8.26 3dxfB1 LYS 95 HA -0.37 0.05 0.51 -0.75 4.32 3.75 3dxfB1 LYS 95 HB2 -0.38 0.07 0.13 -0.04 1.87 1.65 3dxfB1 LYS 95 HB3 -0.72 -0.01 0.01 -0.04 1.79 1.02 3dxfB1 LYS 95 HG2 -1.23 -0.02 -0.00 -0.04 1.46 0.17 3dxfB1 LYS 95 HG3 -0.45 0.09 0.05 -0.04 1.46 1.11 3dxfB1 LYS 95 HD2 -0.45 -0.02 -0.08 -0.04 1.69 1.09 3dxfB1 LYS 95 HD3 -1.15 0.02 -0.04 -0.04 1.68 0.48 3dxfB1 LYS 95 HE2 -0.41 0.02 -0.06 -0.04 2.99 2.50 3dxfB1 LYS 95 HE3 -0.26 -0.07 -0.09 -0.04 2.99 2.52 3dxfB1 LEU 96 H -0.17 0.62 -0.17 -0.55 8.37 8.09 3dxfB1 LEU 96 HA -0.09 0.01 0.47 -0.75 4.35 3.99 3dxfB1 LEU 96 HB2 -0.09 0.12 0.14 -0.04 1.64 1.76 3dxfB1 LEU 96 HB3 -0.10 0.16 0.15 -0.04 1.64 1.81 3dxfB1 LEU 96 HG -0.04 -0.06 -0.03 -0.04 1.64 1.46 3dxfB1 LEU 96 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.77 3dxfB1 LEU 96 HD23 -0.03 -0.00 -0.27 -0.04 0.89 0.54 3dxfB1 LEU 97 H -0.17 0.41 -0.22 -0.55 8.37 7.85 3dxfB1 LEU 97 HA -0.08 0.05 0.36 -0.75 4.35 3.92 3dxfB1 LEU 97 HB2 -0.20 0.06 0.09 -0.04 1.64 1.55 3dxfB1 LEU 97 HB3 -0.22 -0.01 -0.01 -0.04 1.64 1.36 3dxfB1 LEU 97 HG -0.20 0.19 0.08 -0.04 1.64 1.67 3dxfB1 LEU 97 HD13 -0.70 -0.04 -0.05 -0.04 0.93 0.10 3dxfB1 LEU 97 HD23 -0.11 -0.01 -0.09 -0.04 0.89 0.63 3dxfB1 ALA 98 H -0.31 0.49 -0.24 -0.55 8.40 7.79 3dxfB1 ALA 98 HA -0.31 0.06 0.52 -0.75 4.34 3.85 3dxfB1 ALA 98 HB3 -0.88 0.01 0.02 -0.04 1.41 0.51 3dxfB1 ASP 99 H -0.08 0.62 -0.16 -0.55 8.40 8.24 3dxfB1 ASP 99 HA -0.02 0.06 0.45 -0.75 4.63 4.37 3dxfB1 ASP 99 HB2 -0.03 0.10 0.17 -0.04 2.71 2.91 3dxfB1 ASP 99 HB3 -0.00 -0.06 0.02 -0.04 2.70 2.61 3dxfB1 LEU 100 H -0.04 0.39 -0.28 -0.55 8.37 7.90 3dxfB1 LEU 100 HA 0.01 0.02 0.46 -0.75 4.35 4.09 3dxfB1 LEU 100 HB2 -0.01 0.08 0.12 -0.04 1.64 1.79 3dxfB1 LEU 100 HB3 0.04 0.05 -0.13 -0.04 1.64 1.55 3dxfB1 LEU 100 HG 0.03 -0.01 -0.08 -0.04 1.64 1.53 3dxfB1 LEU 100 HD13 0.00 0.00 -0.06 -0.04 0.93 0.83 3dxfB1 LEU 100 HD23 0.02 0.01 -0.23 -0.04 0.89 0.66 3dxfB1 ALA 101 H 0.01 0.48 -0.18 -0.55 8.40 8.15 3dxfB1 ALA 101 HA 0.05 0.03 0.37 -0.75 4.34 4.04 3dxfB1 ALA 101 HB3 0.10 0.03 0.04 -0.04 1.41 1.53 3dxfB1 ARG 102 H -0.01 0.38 -0.34 -0.55 8.46 7.94 3dxfB1 ARG 102 HA 0.01 0.13 0.59 -0.75 4.34 4.32 3dxfB1 ARG 102 HB2 -0.04 0.03 0.05 -0.04 1.90 1.90 3dxfB1 ARG 102 HB3 -0.03 0.04 0.14 -0.04 1.80 1.91 3dxfB1 ARG 102 HG2 -0.02 -0.04 -0.25 -0.04 1.67 1.33 3dxfB1 ARG 102 HG3 -0.02 0.01 -0.05 -0.04 1.67 1.57 3dxfB1 ARG 102 HD2 -0.04 -0.06 -0.02 -0.04 3.22 3.07 3dxfB1 ARG 102 HD3 -0.06 0.24 0.02 -0.04 3.22 3.37 3dxfB1 ARG 103 H 0.00 0.49 -0.06 -0.55 8.46 8.34 3dxfB1 ARG 103 HA 0.01 0.01 0.31 -0.75 4.34 3.92 3dxfB1 ARG 103 HB2 0.00 -0.06 0.11 -0.04 1.90 1.90 3dxfB1 ARG 103 HB3 0.01 0.06 0.21 -0.04 1.80 2.04 3dxfB1 ARG 103 HG2 0.02 0.05 -0.32 -0.04 1.67 1.37 3dxfB1 ARG 103 HG3 0.01 -0.03 0.00 -0.04 1.67 1.61 3dxfB1 ARG 103 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.12 3dxfB1 ARG 103 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 3dxfB1 LEU 104 H 0.03 0.46 -0.34 -0.55 8.37 7.97 3dxfB1 LEU 104 HA 0.03 0.06 0.53 -0.75 4.35 4.21 3dxfB1 LEU 104 HB2 0.04 0.09 0.01 -0.04 1.64 1.75 3dxfB1 LEU 104 HB3 0.04 -0.01 0.03 -0.04 1.64 1.66 3dxfB1 LEU 104 HG 0.03 -0.02 -0.05 -0.04 1.64 1.56 3dxfB1 LEU 104 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.73 3dxfB1 LEU 104 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 3dxfB1 GLY 105 H 0.04 0.25 -0.48 -0.55 8.43 7.69 3dxfB1 GLY 105 HA2 0.04 0.07 0.28 -0.51 4.01 3.89 3dxfB1 GLY 105 HA3 0.06 -0.03 0.27 -0.51 4.01 3.79 3dxfB1 LEU 106 H 0.06 0.27 -0.05 -0.55 8.37 8.10 3dxfB1 LEU 106 HA 0.08 0.13 0.33 -0.75 4.35 4.14 3dxfB1 LEU 106 HB2 0.05 0.00 0.12 -0.04 1.64 1.77 3dxfB1 LEU 106 HB3 0.03 -0.03 -0.14 -0.04 1.64 1.46 3dxfB1 LEU 106 HG 0.04 0.03 -0.24 -0.04 1.64 1.43 3dxfB1 LEU 106 HD13 0.06 0.05 -0.09 -0.04 0.93 0.90 3dxfB1 LEU 106 HD23 0.07 -0.05 -0.09 -0.04 0.89 0.78 3dxfB1 HIS 107 H 0.09 0.28 0.33 -0.55 8.41 8.56 3dxfB1 HIS 107 HA -0.04 0.04 0.39 -0.75 4.63 4.27 3dxfB1 HIS 107 HB2 -0.57 0.27 0.34 -0.04 3.26 3.26 3dxfB1 HIS 107 HB3 -0.28 -0.11 0.09 -0.04 3.20 2.86 3dxfB1 HIS 107 HD2 0.02 0.28 0.16 -0.04 6.97 7.39 3dxfB1 HIS 107 HE1 0.14 -0.07 0.05 -0.04 7.75 7.83 3dxfB1 TYR 108 H -0.02 0.28 0.04 -0.55 8.29 8.04 3dxfB1 TYR 108 HA -0.06 0.20 0.75 -0.75 4.56 4.69 3dxfB1 TYR 108 HB2 -0.15 0.05 -0.29 -0.04 3.06 2.63 3dxfB1 TYR 108 HB3 -0.21 -0.06 -0.04 -0.04 2.98 2.63 3dxfB1 TYR 108 HD2 -0.02 0.03 -0.10 -0.04 7.15 7.02 3dxfB1 TYR 108 HE2 0.04 -0.09 -0.37 -0.04 6.85 6.39 3dxfB1 VAL 109 H -0.48 0.44 0.28 -0.55 8.24 7.93 3dxfB1 VAL 109 HA -0.23 0.10 0.99 -0.75 4.13 4.23 3dxfB1 VAL 109 HB -0.28 0.07 0.02 -0.04 2.12 1.89 3dxfB1 VAL 109 HG13 -0.35 -0.06 -0.28 -0.04 0.97 0.24 3dxfB1 VAL 109 HG23 0.01 0.01 -0.22 -0.04 0.95 0.71 3dxfB1 VAL 110 H -0.19 0.82 0.37 -0.55 8.24 8.68 3dxfB1 VAL 110 HA -0.25 0.31 1.04 -0.75 4.13 4.47 3dxfB1 VAL 110 HB 0.17 -0.04 0.25 -0.04 2.12 2.46 3dxfB1 VAL 110 HG13 0.14 -0.02 -0.15 -0.04 0.97 0.91 3dxfB1 VAL 110 HG23 -0.10 0.02 -0.08 -0.04 0.95 0.75 3dxfB1 TYR 111 H -0.17 0.56 0.16 -0.55 8.29 8.30 3dxfB1 TYR 111 HA -0.39 0.17 1.02 -0.75 4.56 4.62 3dxfB1 TYR 111 HB2 -0.79 0.04 -0.10 -0.04 3.06 2.16 3dxfB1 TYR 111 HB3 -0.42 0.00 -0.01 -0.04 2.98 2.51 3dxfB1 TYR 111 HD2 -0.16 -0.01 -0.11 -0.04 7.15 6.83 3dxfB1 TYR 111 HE2 -0.04 -0.01 -0.08 -0.04 6.85 6.69 3dxfB1 SER 112 H -0.69 0.60 0.27 -0.55 8.46 8.10 3dxfB1 SER 112 HA -0.25 0.21 0.90 -0.75 4.49 4.60 3dxfB1 SER 112 HB2 -0.27 0.01 0.17 -0.04 3.95 3.82 3dxfB1 SER 112 HB3 -0.43 -0.12 0.38 -0.04 3.93 3.72 3dxfB1 GLY 113 H -0.31 0.23 0.08 -0.55 8.43 7.88 3dxfB1 GLY 113 HA2 -0.44 0.10 0.62 -0.51 4.01 3.77 3dxfB1 GLY 113 HA3 -0.12 0.01 0.19 -0.51 4.01 3.58 3dxfB1 LEU 114 H -0.06 0.35 -0.01 -0.55 8.37 8.10 3dxfB1 LEU 114 HA -0.14 0.10 0.48 -0.75 4.35 4.04 3dxfB1 LEU 114 HB2 -0.35 -0.05 -0.09 -0.04 1.64 1.10 3dxfB1 LEU 114 HB3 -0.47 -0.00 -0.02 -0.04 1.64 1.11 3dxfB1 LEU 114 HG -1.77 -0.07 0.03 -0.04 1.64 -0.20 3dxfB1 LEU 114 HD13 -0.30 0.12 0.13 -0.04 0.93 0.84 3dxfB1 LEU 114 HD23 -0.68 0.00 -0.01 -0.04 0.89 0.17 3dxfB1 GLU 115 H 0.11 0.16 0.05 -0.55 8.60 8.37 3dxfB1 GLU 115 HA 0.04 0.10 0.37 -0.75 4.29 4.05 3dxfB1 GLU 115 HB2 -0.12 -0.03 -0.03 -0.04 2.09 1.86 3dxfB1 GLU 115 HB3 0.02 0.03 -0.09 -0.04 1.99 1.92 3dxfB1 GLU 115 HG2 0.35 0.06 -0.01 -0.04 2.34 2.70 3dxfB1 GLU 115 HG3 0.15 0.04 -0.02 -0.04 2.34 2.47 3dxfB1 ASN 116 H -0.01 0.23 0.14 -0.55 8.53 8.35 3dxfB1 ASN 116 HA -0.05 0.04 0.71 -0.75 4.76 4.71 3dxfB1 ASN 116 HB2 -0.00 0.09 0.10 -0.04 2.88 3.02 3dxfB1 ASN 116 HB3 -0.01 0.04 0.22 -0.04 2.79 3.00 3dxfB1 ASN 116 HD21 -0.01 0.04 0.01 -0.04 7.03 7.02 3dxfB1 ASN 116 HD22 0.00 0.13 -0.09 -0.04 7.74 7.74 3dxfB1 ILE 117 H -0.18 0.18 0.05 -0.55 8.25 7.75 3dxfB1 ILE 117 HA -0.43 0.15 -0.04 -0.75 4.18 3.11 3dxfB1 ILE 117 HB -0.32 -0.21 -0.01 -0.04 1.89 1.30 3dxfB1 ILE 117 HG12 -0.47 0.12 -0.03 -0.04 1.49 1.07 3dxfB1 ILE 117 HG13 -1.00 -0.00 -0.07 -0.04 1.21 0.11 3dxfB1 ILE 117 HG23 -0.31 0.06 -0.29 -0.04 0.93 0.35 3dxfB1 ILE 117 HD13 -2.27 0.02 -0.14 -0.04 0.88 -1.55 3dxfB1 LYS 118 H -0.10 -0.07 -0.26 -0.55 8.42 7.43 3dxfB1 LYS 118 HA -0.06 0.51 0.57 -0.75 4.32 4.58 3dxfB1 LYS 118 HB2 -0.06 -0.13 0.11 -0.04 1.87 1.76 3dxfB1 LYS 118 HB3 -0.05 -0.07 0.05 -0.04 1.79 1.68 3dxfB1 LYS 118 HG2 -0.03 0.04 -0.17 -0.04 1.46 1.25 3dxfB1 LYS 118 HG3 -0.03 0.11 0.05 -0.04 1.46 1.55 3dxfB1 LYS 118 HD2 -0.03 -0.06 -0.03 -0.04 1.69 1.53 3dxfB1 LYS 118 HD3 -0.03 -0.05 -0.05 -0.04 1.68 1.51 3dxfB1 LYS 118 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.90 3dxfB1 LYS 118 HE3 -0.02 0.09 -0.03 -0.04 2.99 2.99 3dxfB1 LYS 119 H -0.04 -0.02 -0.13 -0.55 8.42 7.68 3dxfB1 LYS 119 HA -0.01 0.14 0.61 -0.75 4.32 4.30 3dxfB1 LYS 119 HB2 -0.01 -0.08 0.11 -0.04 1.87 1.84 3dxfB1 LYS 119 HB3 -0.01 0.04 0.14 -0.04 1.79 1.92 3dxfB1 LYS 119 HG2 0.00 0.07 -0.12 -0.04 1.46 1.37 3dxfB1 LYS 119 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 3dxfB1 LYS 119 HD2 0.00 -0.06 -0.00 -0.04 1.69 1.59 3dxfB1 LYS 119 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 3dxfB1 LYS 119 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 3dxfB1 LYS 119 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 3dxfB1 LEU 120 H -0.02 0.50 -0.02 -0.55 8.37 8.28 3dxfB1 LEU 120 HA 0.02 0.07 0.18 -0.75 4.35 3.88 3dxfB1 LEU 120 HB2 0.01 0.04 0.06 -0.04 1.64 1.72 3dxfB1 LEU 120 HB3 0.08 0.04 -0.10 -0.04 1.64 1.62 3dxfB1 LEU 120 HG 0.09 0.06 -0.01 -0.04 1.64 1.74 3dxfB1 LEU 120 HD13 0.04 0.01 0.02 -0.04 0.93 0.95 3dxfB1 LEU 120 HD23 0.14 -0.02 -0.03 -0.04 0.89 0.94 3dxfB1 THR 121 H -0.01 0.11 -0.59 -0.55 8.28 7.24 3dxfB1 THR 121 HA 0.03 0.21 0.64 -0.75 4.39 4.52 3dxfB1 THR 121 HB 0.04 0.04 0.04 -0.04 4.32 4.40 3dxfB1 THR 121 HG23 -0.02 -0.12 0.03 -0.04 1.22 1.07 3dxfB1 ALA 122 H -0.00 0.40 -0.37 -0.55 8.40 7.88 3dxfB1 ALA 122 HA -0.00 0.05 0.39 -0.75 4.34 4.03 3dxfB1 ALA 122 HB3 0.00 0.06 0.08 -0.04 1.41 1.52 3dxfB1 GLY 123 H -0.02 0.48 0.10 -0.55 8.43 8.45 3dxfB1 GLY 123 HA2 -0.02 -0.09 0.28 -0.51 4.01 3.67 3dxfB1 GLY 123 HA3 -0.01 0.09 0.30 -0.51 4.01 3.88 3dxfB1 ARG 124 H -0.01 0.21 -0.72 -0.55 8.46 7.39 3dxfB1 ARG 124 HA -0.00 0.07 0.35 -0.75 4.34 4.00 3dxfB1 ARG 124 HB2 0.00 0.16 0.04 -0.04 1.90 2.06 3dxfB1 ARG 124 HB3 0.00 -0.06 0.04 -0.04 1.80 1.74 3dxfB1 ARG 124 HG2 0.00 -0.06 -0.13 -0.04 1.67 1.45 3dxfB1 ARG 124 HG3 0.00 -0.01 0.03 -0.04 1.67 1.65 3dxfB1 ARG 124 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 3dxfB1 ARG 124 HD3 0.01 0.04 0.01 -0.04 3.22 3.23 3dxfB1 LEU 125 H -0.02 0.09 -0.06 -0.55 8.37 7.83 3dxfB1 LEU 125 HA -0.03 0.22 0.70 -0.75 4.35 4.48 3dxfB1 LEU 125 HB2 -0.07 -0.01 -0.11 -0.04 1.64 1.41 3dxfB1 LEU 125 HB3 -0.06 -0.05 0.02 -0.04 1.64 1.50 3dxfB1 LEU 125 HG 0.01 -0.05 -0.17 -0.04 1.64 1.39 3dxfB1 LEU 125 HD13 0.07 0.02 -0.12 -0.04 0.93 0.86 3dxfB1 LEU 125 HD23 -0.00 0.04 -0.08 -0.04 0.89 0.81 3dxfB1 ALA 126 H -0.06 0.32 0.04 -0.55 8.40 8.15 3dxfB1 ALA 126 HA -0.10 -0.06 0.36 -0.75 4.34 3.79 3dxfB1 ALA 126 HB3 -0.04 0.05 -0.08 -0.04 1.41 1.30 3dxfB1 ALA 127 H -0.14 0.10 0.02 -0.55 8.40 7.84 3dxfB1 ALA 127 HA -0.03 0.16 0.82 -0.75 4.34 4.54 3dxfB1 ALA 127 HB3 -0.39 0.05 0.02 -0.04 1.41 1.04 3dxfB1 ALA 128 H 0.07 0.29 0.12 -0.55 8.40 8.33 3dxfB1 ALA 128 HA 0.01 0.01 0.33 -0.75 4.34 3.94 3dxfB1 ALA 128 HB3 0.06 0.05 0.11 -0.04 1.41 1.58 3dxfB1 HIS 129 H 0.34 0.08 -0.30 -0.55 8.41 7.98 3dxfB1 HIS 129 HA 0.01 0.14 0.45 -0.75 4.63 4.48 3dxfB1 HIS 129 HB2 0.00 0.09 0.09 -0.04 3.26 3.40 3dxfB1 HIS 129 HB3 0.02 0.02 0.04 -0.04 3.20 3.24 3dxfB1 HIS 129 HD2 0.15 0.07 -0.10 -0.04 6.97 7.05 3dxfB1 HIS 129 HE1 -0.03 0.04 -0.50 -0.04 7.75 7.23 3dxfB1 PHE 130 H -0.05 0.32 -0.25 -0.55 8.34 7.80 3dxfB1 PHE 130 HA -0.17 0.24 0.80 -0.75 4.62 4.73 3dxfB1 PHE 130 HB2 -0.40 -0.06 0.17 -0.04 3.15 2.82 3dxfB1 PHE 130 HB3 -0.31 0.24 -0.00 -0.04 3.06 2.94 3dxfB1 PHE 130 HD2 -0.64 -0.07 -0.15 -0.04 7.28 6.38 3dxfB1 PHE 130 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 3dxfB1 PHE 130 HZ 0.07 0.04 -0.04 -0.04 7.32 7.34 3dxfB1 ASP 131 H -0.02 0.55 0.20 -0.55 8.40 8.59 3dxfB1 ASP 131 HA -0.03 -0.06 0.40 -0.75 4.63 4.18 3dxfB1 ASP 131 HB2 -0.02 0.03 0.05 -0.04 2.71 2.72 3dxfB1 ASP 131 HB3 -0.03 0.07 -0.01 -0.04 2.70 2.70 3dxfB1 GLY 132 H -0.00 0.35 -0.09 -0.55 8.43 8.14 3dxfB1 GLY 132 HA2 -0.01 0.05 0.44 -0.51 4.01 3.98 3dxfB1 GLY 132 HA3 0.00 0.11 0.25 -0.51 4.01 3.87 3dxfB1 LYS 133 H -0.00 0.19 -0.37 -0.55 8.42 7.69 3dxfB1 LYS 133 HA 0.18 0.03 0.40 -0.75 4.32 4.18 3dxfB1 LYS 133 HB2 -0.09 0.16 0.03 -0.04 1.87 1.93 3dxfB1 LYS 133 HB3 -0.03 -0.05 0.06 -0.04 1.79 1.73 3dxfB1 LYS 133 HG2 0.03 -0.07 -0.03 -0.04 1.46 1.35 3dxfB1 LYS 133 HG3 -0.05 -0.02 -0.06 -0.04 1.46 1.29 3dxfB1 LYS 133 HD2 -0.24 0.03 -0.04 -0.04 1.69 1.40 3dxfB1 LYS 133 HD3 -0.26 0.27 0.06 -0.04 1.68 1.71 3dxfB1 LYS 133 HE2 -0.09 -0.06 0.02 -0.04 2.99 2.81 3dxfB1 LYS 133 HE3 -0.08 -0.04 0.01 -0.04 2.99 2.84 3dxfB1 GLY 134 H 0.01 0.37 -0.28 -0.55 8.43 7.99 3dxfB1 GLY 134 HA2 0.05 0.16 0.58 -0.51 4.01 4.29 3dxfB1 GLY 134 HA3 0.01 -0.12 0.22 -0.51 4.01 3.62 3dxfB1 GLU 135 H 0.01 0.57 0.04 -0.55 8.60 8.67 3dxfB1 GLU 135 HA 0.02 0.03 0.50 -0.75 4.29 4.08 3dxfB1 GLU 135 HB2 -0.01 0.11 0.23 -0.04 2.09 2.38 3dxfB1 GLU 135 HB3 -0.03 0.01 0.01 -0.04 1.99 1.94 3dxfB1 GLU 135 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 3dxfB1 GLU 135 HG3 -0.01 -0.07 0.07 -0.04 2.34 2.29 3dxfB1 VAL 136 H 0.03 0.53 -0.12 -0.55 8.24 8.13 3dxfB1 VAL 136 HA -0.07 0.02 0.32 -0.75 4.13 3.65 3dxfB1 VAL 136 HB 0.07 0.04 0.08 -0.04 2.12 2.27 3dxfB1 VAL 136 HG13 -0.38 -0.00 -0.20 -0.04 0.97 0.34 3dxfB1 VAL 136 HG23 -0.06 0.08 0.03 -0.04 0.95 0.97 3dxfB1 GLU 137 H 0.16 0.57 -0.21 -0.55 8.60 8.58 3dxfB1 GLU 137 HA 0.19 0.00 0.34 -0.75 4.29 4.06 3dxfB1 GLU 137 HB2 0.14 0.14 0.27 -0.04 2.09 2.59 3dxfB1 GLU 137 HB3 0.11 -0.00 -0.11 -0.04 1.99 1.94 3dxfB1 GLU 137 HG2 0.23 -0.00 -0.02 -0.04 2.34 2.52 3dxfB1 GLU 137 HG3 0.32 -0.01 0.05 -0.04 2.34 2.67 3dxfB1 GLU 138 H 0.08 0.49 -0.19 -0.55 8.60 8.44 3dxfB1 GLU 138 HA 0.05 0.06 0.48 -0.75 4.29 4.13 3dxfB1 GLU 138 HB2 0.04 -0.02 0.10 -0.04 2.09 2.17 3dxfB1 GLU 138 HB3 0.05 0.08 0.15 -0.04 1.99 2.23 3dxfB1 GLU 138 HG2 0.03 0.00 -0.14 -0.04 2.34 2.20 3dxfB1 GLU 138 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 3dxfB1 TYR 139 H 0.12 0.58 -0.10 -0.55 8.29 8.34 3dxfB1 TYR 139 HA -0.07 -0.01 0.42 -0.75 4.56 4.14 3dxfB1 TYR 139 HB2 -0.11 -0.00 0.08 -0.04 3.06 2.98 3dxfB1 TYR 139 HB3 -0.23 0.11 0.11 -0.04 2.98 2.92 3dxfB1 TYR 139 HD2 -0.28 0.00 -0.08 -0.04 7.15 6.76 3dxfB1 TYR 139 HE2 -0.16 0.03 -0.05 -0.04 6.85 6.63 3dxfB1 PHE 140 H 0.11 0.48 -0.22 -0.55 8.34 8.16 3dxfB1 PHE 140 HA -0.17 -0.00 0.34 -0.75 4.62 4.03 3dxfB1 PHE 140 HB2 -0.10 0.19 0.07 -0.04 3.15 3.27 3dxfB1 PHE 140 HB3 -0.10 0.08 -0.13 -0.04 3.06 2.87 3dxfB1 PHE 140 HD2 -0.24 0.10 -0.12 -0.04 7.28 6.98 3dxfB1 PHE 140 HE2 -0.64 -0.03 -0.15 -0.04 7.38 6.51 3dxfB1 PHE 140 HZ -0.29 -0.06 -0.17 -0.04 7.32 6.75 3dxfB1 ARG 141 H 0.05 0.28 -0.31 -0.55 8.46 7.93 3dxfB1 ARG 141 HA 0.00 0.16 0.67 -0.75 4.34 4.42 3dxfB1 ARG 141 HB2 0.02 0.01 0.12 -0.04 1.90 2.01 3dxfB1 ARG 141 HB3 0.01 -0.01 0.08 -0.04 1.80 1.83 3dxfB1 ARG 141 HG2 0.03 0.09 -0.05 -0.04 1.67 1.70 3dxfB1 ARG 141 HG3 0.05 0.04 -0.02 -0.04 1.67 1.71 3dxfB1 ARG 141 HD2 0.03 -0.07 -0.03 -0.04 3.22 3.12 3dxfB1 ARG 141 HD3 0.02 0.01 0.04 -0.04 3.22 3.25 3dxfB1 ASP 142 H -0.08 0.61 0.04 -0.55 8.40 8.42 3dxfB1 ASP 142 HA -0.06 0.02 0.54 -0.75 4.63 4.38 3dxfB1 ASP 142 HB2 -0.20 0.07 0.16 -0.04 2.71 2.69 3dxfB1 ASP 142 HB3 -0.10 -0.06 0.02 -0.04 2.70 2.52 3dxfB1 ILE 143 H -0.32 0.43 -0.26 -0.55 8.25 7.56 3dxfB1 ILE 143 HA -0.17 0.11 0.68 -0.75 4.18 4.04 3dxfB1 ILE 143 HB -0.23 -0.02 0.09 -0.04 1.89 1.69 3dxfB1 ILE 143 HG12 -0.58 0.34 0.08 -0.04 1.49 1.29 3dxfB1 ILE 143 HG13 -0.22 0.01 -0.19 -0.04 1.21 0.77 3dxfB1 ILE 143 HG23 -0.65 -0.02 -0.07 -0.04 0.93 0.15 3dxfB1 ILE 143 HD13 -0.37 -0.05 -0.18 -0.04 0.88 0.24 3dxfB1 GLY 144 H -0.09 0.09 -0.50 -0.55 8.43 7.39 3dxfB1 GLY 144 HA2 -0.02 0.03 0.25 -0.51 4.01 3.76 3dxfB1 GLY 144 HA3 -0.04 -0.00 0.22 -0.51 4.01 3.69 3dxfB1 VAL 145 H -0.01 0.35 -0.08 -0.55 8.24 7.95 3dxfB1 VAL 145 HA 0.03 0.17 0.53 -0.75 4.13 4.11 3dxfB1 VAL 145 HB 0.25 -0.08 0.04 -0.04 2.12 2.29 3dxfB1 VAL 145 HG13 0.17 -0.00 -0.28 -0.04 0.97 0.81 3dxfB1 VAL 145 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.84 3dxfB1 PRO 146 HA 0.05 -0.02 0.56 -0.51 4.44 4.51 3dxfB1 PRO 146 HB2 0.15 -0.01 0.13 -0.04 2.28 2.51 3dxfB1 PRO 146 HB3 0.05 -0.00 0.13 -0.04 2.02 2.16 3dxfB1 PRO 146 HG2 0.05 0.00 -0.09 -0.04 2.03 1.96 3dxfB1 PRO 146 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 3dxfB1 PRO 146 HD2 0.04 0.06 0.12 -0.04 3.68 3.86 3dxfB1 PRO 146 HD3 0.02 0.21 0.22 -0.04 3.65 4.06 3dxfB1 MET 147 H 0.02 0.17 0.27 -0.55 8.47 8.38 3dxfB1 MET 147 HA -0.27 0.32 1.01 -0.75 4.52 4.82 3dxfB1 MET 147 HB2 -0.22 0.05 -0.49 -0.04 2.15 1.45 3dxfB1 MET 147 HB3 -0.13 -0.00 -0.10 -0.04 2.03 1.76 3dxfB1 MET 147 HG2 -0.47 0.06 -0.18 -0.04 2.63 2.00 3dxfB1 MET 147 HG3 -1.20 -0.07 -0.20 -0.04 2.56 1.05 3dxfB1 MET 147 HE3 -0.12 -0.03 -0.08 -0.04 2.10 1.83 3dxfB1 THR 148 H -0.28 0.67 0.40 -0.55 8.28 8.52 3dxfB1 THR 148 HA 0.02 0.28 0.97 -0.75 4.39 4.91 3dxfB1 THR 148 HB 0.04 -0.07 0.11 -0.04 4.32 4.36 3dxfB1 THR 148 HG23 0.07 0.01 -0.08 -0.04 1.22 1.18 3dxfB1 SER 149 H -0.01 0.60 0.31 -0.55 8.46 8.82 3dxfB1 SER 149 HA -0.06 0.30 1.03 -0.75 4.49 5.00 3dxfB1 SER 149 HB2 0.02 0.04 0.02 -0.04 3.95 3.99 3dxfB1 SER 149 HB3 0.01 -0.08 0.10 -0.04 3.93 3.92 3dxfB1 VAL 150 H -0.09 0.64 0.39 -0.55 8.24 8.63 3dxfB1 VAL 150 HA -0.04 0.33 0.96 -0.75 4.13 4.64 3dxfB1 VAL 150 HB -0.02 -0.05 -0.06 -0.04 2.12 1.94 3dxfB1 VAL 150 HG13 -0.03 0.02 -0.15 -0.04 0.97 0.77 3dxfB1 VAL 150 HG23 0.06 -0.01 -0.01 -0.04 0.95 0.95 3dxfB1 ARG 151 H -0.03 0.62 0.12 -0.55 8.46 8.61 3dxfB1 ARG 151 HA -0.10 0.47 0.85 -0.75 4.34 4.81 3dxfB1 ARG 151 HB2 0.00 -0.02 0.11 -0.04 1.90 1.95 3dxfB1 ARG 151 HB3 -0.00 -0.03 -0.02 -0.04 1.80 1.71 3dxfB1 ARG 151 HG2 -0.04 -0.06 -0.60 -0.04 1.67 0.93 3dxfB1 ARG 151 HG3 -0.03 -0.04 -0.50 -0.04 1.67 1.06 3dxfB1 ARG 151 HD2 0.03 0.09 -0.28 -0.04 3.22 3.02 3dxfB1 ARG 151 HD3 0.07 -0.04 -0.13 -0.04 3.22 3.08 3dxfB1 LEU 152 H -0.08 0.25 0.11 -0.55 8.37 8.10 3dxfB1 LEU 152 HA -0.04 0.10 0.51 -0.75 4.35 4.17 3dxfB1 LEU 152 HB2 0.02 -0.02 0.10 -0.04 1.64 1.70 3dxfB1 LEU 152 HB3 0.12 0.09 -0.05 -0.04 1.64 1.76 3dxfB1 LEU 152 HG -0.03 0.02 -0.10 -0.04 1.64 1.49 3dxfB1 LEU 152 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 3dxfB1 LEU 152 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.77 3dxfB1 PRO 153 HA -0.05 0.11 0.56 -0.51 4.44 4.54 3dxfB1 PRO 153 HB2 -0.16 0.19 -0.20 -0.04 2.28 2.07 3dxfB1 PRO 153 HB3 -0.14 0.08 -0.06 -0.04 2.02 1.86 3dxfB1 PRO 153 HG2 -0.16 -0.13 -0.26 -0.04 2.03 1.43 3dxfB1 PRO 153 HG3 -0.13 0.05 -0.26 -0.04 2.03 1.65 3dxfB1 PRO 153 HD2 -0.06 -0.05 0.01 -0.04 3.68 3.54 3dxfB1 PRO 153 HD3 -0.07 0.39 0.14 -0.04 3.65 4.07 3dxfB1 CYS 154 H -0.16 0.17 0.10 -0.55 8.50 8.06 3dxfB1 CYS 154 HA -0.14 -0.03 0.53 -0.75 4.58 4.19 3dxfB1 CYS 154 HB2 -0.05 -0.00 0.11 -0.04 2.97 3.00 3dxfB1 CYS 154 HB3 -0.11 0.12 0.13 -0.04 2.97 3.07 3dxfB1 TYR 155 H -0.25 0.06 0.19 -0.55 8.29 7.74 3dxfB1 TYR 155 HA -0.30 0.31 0.57 -0.75 4.56 4.39 3dxfB1 TYR 155 HB2 -0.05 -0.10 0.10 -0.04 3.06 2.97 3dxfB1 TYR 155 HB3 -0.17 -0.20 0.18 -0.04 2.98 2.75 3dxfB1 TYR 155 HD2 -0.08 0.07 -0.03 -0.04 7.15 7.07 3dxfB1 TYR 155 HE2 -0.05 0.04 -0.00 -0.04 6.85 6.79 3dxfB1 PHE 156 H -0.60 0.51 0.22 -0.55 8.34 7.93 3dxfB1 PHE 156 HA -0.14 0.14 0.47 -0.75 4.62 4.33 3dxfB1 PHE 156 HB2 -1.78 -0.07 -0.00 -0.04 3.15 1.26 3dxfB1 PHE 156 HB3 -1.53 0.08 -0.05 -0.04 3.06 1.52 3dxfB1 PHE 156 HD2 -0.46 0.03 -0.14 -0.04 7.28 6.67 3dxfB1 PHE 156 HE2 -0.00 0.24 -0.23 -0.04 7.38 7.35 3dxfB1 PHE 156 HZ -0.02 -0.00 -0.28 -0.04 7.32 6.98 3dxfB1 GLU 157 H -0.17 -0.01 -0.21 -0.55 8.60 7.67 3dxfB1 GLU 157 HA 0.16 0.18 0.27 -0.75 4.29 4.15 3dxfB1 GLU 157 HB2 0.08 -0.08 0.06 -0.04 2.09 2.11 3dxfB1 GLU 157 HB3 0.13 0.10 0.04 -0.04 1.99 2.22 3dxfB1 GLU 157 HG2 0.05 0.09 0.04 -0.04 2.34 2.48 3dxfB1 GLU 157 HG3 0.26 0.14 0.01 -0.04 2.34 2.71 3dxfB1 ASN 158 H 0.19 0.34 -0.53 -0.55 8.53 7.97 3dxfB1 ASN 158 HA 0.26 0.02 0.53 -0.75 4.76 4.81 3dxfB1 ASN 158 HB2 0.35 0.27 0.04 -0.04 2.88 3.49 3dxfB1 ASN 158 HB3 0.45 -0.04 0.02 -0.04 2.79 3.19 3dxfB1 ASN 158 HD21 -0.28 -0.02 0.09 -0.04 7.03 6.79 3dxfB1 ASN 158 HD22 0.08 0.11 0.08 -0.04 7.74 7.97 3dxfB1 LEU 159 H 0.30 0.44 -0.27 -0.55 8.37 8.29 3dxfB1 LEU 159 HA 0.41 0.07 0.14 -0.75 4.35 4.21 3dxfB1 LEU 159 HB2 0.58 0.09 -0.03 -0.04 1.64 2.24 3dxfB1 LEU 159 HB3 0.59 0.05 -0.06 -0.04 1.64 2.18 3dxfB1 LEU 159 HG 0.34 -0.03 0.03 -0.04 1.64 1.93 3dxfB1 LEU 159 HD13 0.49 -0.01 -0.04 -0.04 0.93 1.33 3dxfB1 LEU 159 HD23 0.22 -0.01 -0.08 -0.04 0.89 0.97 3dxfB1 LEU 160 H 0.18 0.22 -0.51 -0.55 8.37 7.72 3dxfB1 LEU 160 HA -0.08 0.18 0.60 -0.75 4.35 4.28 3dxfB1 LEU 160 HB2 0.03 0.09 0.06 -0.04 1.64 1.78 3dxfB1 LEU 160 HB3 -0.10 0.07 0.04 -0.04 1.64 1.60 3dxfB1 LEU 160 HG -0.16 -0.11 -0.12 -0.04 1.64 1.20 3dxfB1 LEU 160 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.92 3dxfB1 LEU 160 HD23 -1.07 0.07 -0.25 -0.04 0.89 -0.40 3dxfB1 SER 161 H 0.16 0.10 -0.42 -0.55 8.46 7.75 3dxfB1 SER 161 HA 0.00 0.27 0.81 -0.75 4.49 4.82 3dxfB1 SER 161 HB2 0.19 -0.27 0.26 -0.04 3.95 4.09 3dxfB1 SER 161 HB3 -0.07 0.02 0.06 -0.04 3.93 3.90 3dxfB1 HIS 162 H 0.20 0.00 0.22 -0.55 8.41 8.29 3dxfB1 HIS 162 HA -0.14 0.09 0.46 -0.75 4.63 4.29 3dxfB1 HIS 162 HB2 -0.44 -0.06 0.13 -0.04 3.26 2.84 3dxfB1 HIS 162 HB3 -0.66 0.01 0.03 -0.04 3.20 2.55 3dxfB1 HIS 162 HD2 -0.14 0.01 0.04 -0.04 6.97 6.84 3dxfB1 HIS 162 HE1 -0.02 -0.01 0.03 -0.04 7.75 7.71 3dxfB1 PHE 163 H 0.21 0.70 -0.11 -0.55 8.34 8.58 3dxfB1 PHE 163 HA 0.15 0.23 0.74 -0.75 4.62 4.99 3dxfB1 PHE 163 HB2 0.16 -0.10 -0.30 -0.04 3.15 2.87 3dxfB1 PHE 163 HB3 0.12 -0.01 0.04 -0.04 3.06 3.17 3dxfB1 PHE 163 HD2 0.13 0.13 -0.05 -0.04 7.28 7.44 3dxfB1 PHE 163 HE2 0.07 -0.05 -0.04 -0.04 7.38 7.31 3dxfB1 PHE 163 HZ 0.39 -0.04 -0.05 -0.04 7.32 7.57 3dxfB1 LEU 164 H 0.16 0.17 -0.61 -0.55 8.37 7.54 3dxfB1 LEU 164 HA 0.28 0.37 0.48 -0.75 4.35 4.72 3dxfB1 LEU 164 HB2 0.12 0.02 -0.32 -0.04 1.64 1.43 3dxfB1 LEU 164 HB3 0.11 -0.07 -0.04 -0.04 1.64 1.60 3dxfB1 LEU 164 HG 0.17 0.12 -0.15 -0.04 1.64 1.73 3dxfB1 LEU 164 HD13 0.20 0.05 0.08 -0.04 0.93 1.22 3dxfB1 LEU 164 HD23 0.09 -0.02 -0.01 -0.04 0.89 0.90 3dxfB1 PRO 165 HA 0.18 0.14 0.49 -0.51 4.44 4.74 3dxfB1 PRO 165 HB2 0.14 -0.01 -0.10 -0.04 2.28 2.26 3dxfB1 PRO 165 HB3 0.17 -0.10 -0.30 -0.04 2.02 1.75 3dxfB1 PRO 165 HG2 0.01 -0.02 -0.03 -0.04 2.03 1.96 3dxfB1 PRO 165 HG3 0.13 -0.03 -0.00 -0.04 2.03 2.09 3dxfB1 PRO 165 HD2 0.24 0.08 0.17 -0.04 3.68 4.13 3dxfB1 PRO 165 HD3 0.29 0.22 0.27 -0.04 3.65 4.39 3dxfB1 GLN 166 H 0.15 0.31 0.33 -0.55 8.47 8.71 3dxfB1 GLN 166 HA 0.16 0.16 0.79 -0.75 4.36 4.72 3dxfB1 GLN 166 HB2 0.08 -0.06 0.15 -0.04 2.15 2.28 3dxfB1 GLN 166 HB3 0.06 0.06 -0.01 -0.04 2.02 2.09 3dxfB1 GLN 166 HG2 0.08 0.13 0.02 -0.04 2.40 2.59 3dxfB1 GLN 166 HG3 0.05 -0.06 0.03 -0.04 2.39 2.37 3dxfB1 GLN 166 HE21 0.07 -0.03 0.00 -0.04 6.97 6.97 3dxfB1 GLN 166 HE22 0.08 0.12 -0.08 -0.04 7.69 7.77 3dxfB1 LYS 167 H 0.09 0.15 0.14 -0.55 8.42 8.25 3dxfB1 LYS 167 HA -0.61 0.10 0.61 -0.75 4.32 3.66 3dxfB1 LYS 167 HB2 -0.12 0.02 0.12 -0.04 1.87 1.85 3dxfB1 LYS 167 HB3 -0.07 -0.04 0.17 -0.04 1.79 1.80 3dxfB1 LYS 167 HG2 -0.22 0.11 -0.13 -0.04 1.46 1.18 3dxfB1 LYS 167 HG3 -0.63 0.05 0.02 -0.04 1.46 0.86 3dxfB1 LYS 167 HD2 -0.06 -0.04 0.02 -0.04 1.69 1.57 3dxfB1 LYS 167 HD3 -0.10 0.00 0.05 -0.04 1.68 1.59 3dxfB1 LYS 167 HE2 -0.09 0.07 -0.01 -0.04 2.99 2.91 3dxfB1 LYS 167 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 3dxfB1 ALA 168 H -0.23 0.51 0.24 -0.55 8.40 8.37 3dxfB1 ALA 168 HA -0.01 0.11 0.24 -0.75 4.34 3.92 3dxfB1 ALA 168 HB3 0.02 -0.03 -0.11 -0.04 1.41 1.24 3dxfB1 PRO 169 HA -0.02 0.14 0.33 -0.51 4.44 4.38 3dxfB1 PRO 169 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 3dxfB1 PRO 169 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 3dxfB1 PRO 169 HG2 -0.01 0.04 0.06 -0.04 2.03 2.07 3dxfB1 PRO 169 HG3 -0.01 0.07 0.07 -0.04 2.03 2.13 3dxfB1 PRO 169 HD2 0.00 0.06 0.14 -0.04 3.68 3.84 3dxfB1 PRO 169 HD3 0.00 0.15 0.16 -0.04 3.65 3.92 3dxfB1 ASP 170 H -0.02 -0.01 -0.46 -0.55 8.40 7.37 3dxfB1 ASP 170 HA -0.02 0.15 0.31 -0.75 4.63 4.32 3dxfB1 ASP 170 HB2 -0.00 0.06 0.04 -0.04 2.71 2.76 3dxfB1 ASP 170 HB3 -0.00 0.01 0.00 -0.04 2.70 2.67 3dxfB1 GLY 171 H -0.08 0.27 -0.31 -0.55 8.43 7.77 3dxfB1 GLY 171 HA2 -0.10 0.10 0.25 -0.51 4.01 3.74 3dxfB1 GLY 171 HA3 -0.05 0.13 0.33 -0.51 4.01 3.91 3dxfB1 LYS 172 H -0.05 -0.05 -0.53 -0.55 8.42 7.24 3dxfB1 LYS 172 HA -0.03 0.26 0.87 -0.75 4.32 4.67 3dxfB1 LYS 172 HB2 0.00 -0.06 -0.01 -0.04 1.87 1.77 3dxfB1 LYS 172 HB3 0.01 0.01 0.15 -0.04 1.79 1.91 3dxfB1 LYS 172 HG2 -0.01 0.07 -0.16 -0.04 1.46 1.32 3dxfB1 LYS 172 HG3 -0.01 0.16 -0.25 -0.04 1.46 1.31 3dxfB1 LYS 172 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.57 3dxfB1 LYS 172 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3dxfB1 LYS 172 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 3dxfB1 LYS 172 HE3 -0.00 0.08 -0.01 -0.04 2.99 3.02 3dxfB1 SER 173 H -0.19 0.15 -0.04 -0.55 8.46 7.84 3dxfB1 SER 173 HA 0.04 0.19 0.55 -0.75 4.49 4.52 3dxfB1 SER 173 HB2 -0.05 0.02 0.12 -0.04 3.95 4.00 3dxfB1 SER 173 HB3 0.03 0.12 -0.08 -0.04 3.93 3.96 3dxfB1 TYR 174 H 0.06 0.53 0.36 -0.55 8.29 8.68 3dxfB1 TYR 174 HA 0.04 0.11 1.03 -0.75 4.56 4.99 3dxfB1 TYR 174 HB2 -0.02 0.00 -0.08 -0.04 3.06 2.92 3dxfB1 TYR 174 HB3 0.03 0.03 -0.23 -0.04 2.98 2.77 3dxfB1 TYR 174 HD2 0.01 0.06 -0.46 -0.04 7.15 6.72 3dxfB1 TYR 174 HE2 0.02 0.01 -0.14 -0.04 6.85 6.70 3dxfB1 LEU 175 H 0.16 1.03 0.28 -0.55 8.37 9.29 3dxfB1 LEU 175 HA 0.15 0.18 0.96 -0.75 4.35 4.89 3dxfB1 LEU 175 HB2 0.08 0.11 0.08 -0.04 1.64 1.87 3dxfB1 LEU 175 HB3 0.09 -0.05 -0.08 -0.04 1.64 1.56 3dxfB1 LEU 175 HG 0.07 -0.01 -0.08 -0.04 1.64 1.58 3dxfB1 LEU 175 HD13 0.13 -0.01 -0.17 -0.04 0.93 0.84 3dxfB1 LEU 175 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 3dxfB1 LEU 176 H 0.12 0.86 0.30 -0.55 8.37 9.10 3dxfB1 LEU 176 HA 0.15 0.24 0.85 -0.75 4.35 4.83 3dxfB1 LEU 176 HB2 0.11 0.07 -0.04 -0.04 1.64 1.74 3dxfB1 LEU 176 HB3 0.10 -0.04 0.13 -0.04 1.64 1.79 3dxfB1 LEU 176 HG 0.06 -0.08 -0.43 -0.04 1.64 1.15 3dxfB1 LEU 176 HD13 0.13 0.06 -0.08 -0.04 0.93 1.00 3dxfB1 LEU 176 HD23 0.07 -0.04 -0.07 -0.04 0.89 0.80 3dxfB1 SER 177 H 0.17 0.38 0.05 -0.55 8.46 8.52 3dxfB1 SER 177 HA 0.11 -0.06 0.86 -0.75 4.49 4.65 3dxfB1 SER 177 HB2 0.22 -0.04 -0.00 -0.04 3.95 4.09 3dxfB1 SER 177 HB3 0.11 0.03 0.00 -0.04 3.93 4.03 3dxfB1 LEU 178 H 0.00 0.09 -0.05 -0.55 8.37 7.86 3dxfB1 LEU 178 HA -0.32 0.23 0.65 -0.75 4.35 4.15 3dxfB1 LEU 178 HB2 -0.14 0.01 -0.27 -0.04 1.64 1.21 3dxfB1 LEU 178 HB3 -0.20 -0.15 0.18 -0.04 1.64 1.43 3dxfB1 LEU 178 HG -0.58 0.10 -0.08 -0.04 1.64 1.04 3dxfB1 LEU 178 HD13 -0.67 -0.01 -0.07 -0.04 0.93 0.14 3dxfB1 LEU 178 HD23 -0.66 0.01 -0.08 -0.04 0.89 0.12 3dxfB1 PRO 179 HA -0.22 0.39 0.05 -0.51 4.44 4.15 3dxfB1 PRO 179 HB2 -0.52 -0.02 -0.11 -0.04 2.28 1.58 3dxfB1 PRO 179 HB3 -0.42 0.02 -0.46 -0.04 2.02 1.12 3dxfB1 PRO 179 HG2 -2.39 0.05 -0.04 -0.04 2.03 -0.40 3dxfB1 PRO 179 HG3 -1.83 0.05 -0.10 -0.04 2.03 0.11 3dxfB1 PRO 179 HD2 -1.26 0.14 -0.01 -0.04 3.68 2.51 3dxfB1 PRO 179 HD3 -0.47 0.18 -0.12 -0.04 3.65 3.20 3dxfB1 THR 180 H -0.13 0.59 0.41 -0.55 8.28 8.60 3dxfB1 THR 180 HA 0.17 0.19 0.69 -0.75 4.39 4.69 3dxfB1 THR 180 HB 0.07 -0.05 -0.01 -0.04 4.32 4.29 3dxfB1 THR 180 HG23 0.03 0.09 0.07 -0.04 1.22 1.37 3dxfB1 GLY 181 H -0.03 0.12 -0.01 -0.55 8.43 7.97 3dxfB1 GLY 181 HA2 0.01 0.07 0.32 -0.51 4.01 3.89 3dxfB1 GLY 181 HA3 0.02 0.05 0.50 -0.51 4.01 4.06 3dxfB1 ASP 182 H 0.02 0.17 0.21 -0.55 8.40 8.25 3dxfB1 ASP 182 HA 0.03 0.06 0.65 -0.75 4.63 4.61 3dxfB1 ASP 182 HB2 0.02 0.03 0.18 -0.04 2.71 2.90 3dxfB1 ASP 182 HB3 0.02 -0.02 0.09 -0.04 2.70 2.75 3dxfB1 VAL 183 H 0.04 0.33 -0.19 -0.55 8.24 7.87 3dxfB1 VAL 183 HA 0.02 0.18 0.66 -0.75 4.13 4.24 3dxfB1 VAL 183 HB 0.04 0.05 0.09 -0.04 2.12 2.27 3dxfB1 VAL 183 HG13 0.00 0.03 -0.07 -0.04 0.97 0.89 3dxfB1 VAL 183 HG23 0.02 -0.03 0.06 -0.04 0.95 0.96 3dxfB1 PRO 184 HA 0.07 -0.11 -0.16 -0.51 4.44 3.73 3dxfB1 PRO 184 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.23 3dxfB1 PRO 184 HB3 -0.00 0.11 -0.33 -0.04 2.02 1.76 3dxfB1 PRO 184 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 3dxfB1 PRO 184 HG3 0.03 -0.01 0.04 -0.04 2.03 2.04 3dxfB1 PRO 184 HD2 0.00 0.12 0.18 -0.04 3.68 3.94 3dxfB1 PRO 184 HD3 0.02 0.29 0.33 -0.04 3.65 4.24 3dxfB1 MET 185 H 0.09 0.44 0.15 -0.55 8.47 8.61 3dxfB1 MET 185 HA -0.09 0.11 0.67 -0.75 4.52 4.45 3dxfB1 MET 185 HB2 0.04 0.02 0.14 -0.04 2.15 2.31 3dxfB1 MET 185 HB3 0.05 -0.01 0.13 -0.04 2.03 2.16 3dxfB1 MET 185 HG2 -0.33 0.20 0.02 -0.04 2.63 2.48 3dxfB1 MET 185 HG3 -0.35 -0.02 0.07 -0.04 2.56 2.22 3dxfB1 MET 185 HE3 -0.17 0.04 -0.11 -0.04 2.10 1.81 3dxfB1 ASP 186 H -0.22 0.13 0.21 -0.55 8.40 7.97 3dxfB1 ASP 186 HA -0.06 0.28 0.76 -0.75 4.63 4.86 3dxfB1 ASP 186 HB2 -0.22 -0.04 0.11 -0.04 2.71 2.52 3dxfB1 ASP 186 HB3 -0.11 0.01 0.06 -0.04 2.70 2.62 3dxfB1 GLY 187 H -0.02 0.27 0.40 -0.55 8.43 8.54 3dxfB1 GLY 187 HA2 -0.14 0.25 0.58 -0.51 4.01 4.18 3dxfB1 GLY 187 HA3 0.14 0.00 0.28 -0.51 4.01 3.93 3dxfB1 MET 188 H -0.62 0.46 0.14 -0.55 8.47 7.91 3dxfB1 MET 188 HA -0.80 0.14 0.33 -0.75 4.52 3.43 3dxfB1 MET 188 HB2 -0.24 0.08 -0.01 -0.04 2.15 1.94 3dxfB1 MET 188 HB3 -0.22 0.00 -0.23 -0.04 2.03 1.54 3dxfB1 MET 188 HG2 -0.19 0.03 -0.25 -0.04 2.63 2.18 3dxfB1 MET 188 HG3 -0.28 -0.09 -0.63 -0.04 2.56 1.52 3dxfB1 MET 188 HE3 -0.13 0.03 -0.29 -0.04 2.10 1.66 3dxfB1 SER 189 H -0.39 0.33 0.10 -0.55 8.46 7.95 3dxfB1 SER 189 HA -0.63 -0.07 0.84 -0.75 4.49 3.87 3dxfB1 SER 189 HB2 -0.32 0.11 0.10 -0.04 3.95 3.79 3dxfB1 SER 189 HB3 -0.02 0.07 0.17 -0.04 3.93 4.11 3dxfB1 VAL 190 H -0.41 0.08 0.19 -0.55 8.24 7.55 3dxfB1 VAL 190 HA -0.37 0.16 0.29 -0.75 4.13 3.45 3dxfB1 VAL 190 HB -1.51 -0.02 0.11 -0.04 2.12 0.66 3dxfB1 VAL 190 HG13 -0.40 0.01 -0.03 -0.04 0.97 0.51 3dxfB1 VAL 190 HG23 -0.64 0.03 -0.08 -0.04 0.95 0.22 3dxfB1 SER 191 H -0.13 0.02 -0.23 -0.55 8.46 7.56 3dxfB1 SER 191 HA -0.07 0.13 0.51 -0.75 4.49 4.31 3dxfB1 SER 191 HB2 0.07 -0.05 -0.02 -0.04 3.95 3.92 3dxfB1 SER 191 HB3 0.05 0.12 0.01 -0.04 3.93 4.08 3dxfB1 ASP 192 H -0.09 0.34 -0.46 -0.55 8.40 7.65 3dxfB1 ASP 192 HA -0.02 0.20 0.58 -0.75 4.63 4.63 3dxfB1 ASP 192 HB2 -0.06 0.12 0.08 -0.04 2.71 2.80 3dxfB1 ASP 192 HB3 -0.02 0.02 0.11 -0.04 2.70 2.78 3dxfB1 LEU 193 H -0.13 0.35 -0.48 -0.55 8.37 7.57 3dxfB1 LEU 193 HA -0.11 0.06 0.44 -0.75 4.35 3.98 3dxfB1 LEU 193 HB2 -0.15 -0.05 0.07 -0.04 1.64 1.47 3dxfB1 LEU 193 HB3 -0.17 0.08 0.11 -0.04 1.64 1.63 3dxfB1 LEU 193 HG -0.28 0.02 -0.29 -0.04 1.64 1.06 3dxfB1 LEU 193 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.76 3dxfB1 LEU 193 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.75 3dxfB1 GLY 194 H -0.12 0.16 -0.25 -0.55 8.43 7.68 3dxfB1 GLY 194 HA2 -0.17 -0.02 0.12 -0.51 4.01 3.42 3dxfB1 GLY 194 HA3 -0.09 0.20 0.16 -0.51 4.01 3.77 3dxfB1 PRO 195 HA -0.01 0.04 0.37 -0.51 4.44 4.33 3dxfB1 PRO 195 HB2 -0.02 0.05 -0.01 -0.04 2.28 2.26 3dxfB1 PRO 195 HB3 -0.00 0.06 0.08 -0.04 2.02 2.11 3dxfB1 PRO 195 HG2 -0.01 0.01 -0.02 -0.04 2.03 1.98 3dxfB1 PRO 195 HG3 -0.01 0.07 0.02 -0.04 2.03 2.07 3dxfB1 PRO 195 HD2 -0.05 0.13 -0.39 -0.04 3.68 3.33 3dxfB1 PRO 195 HD3 -0.04 0.11 0.03 -0.04 3.65 3.72 3dxfB1 VAL 196 H -0.06 0.26 -0.35 -0.55 8.24 7.53 3dxfB1 VAL 196 HA -0.06 0.14 0.32 -0.75 4.13 3.78 3dxfB1 VAL 196 HB -0.09 0.13 0.11 -0.04 2.12 2.23 3dxfB1 VAL 196 HG13 -0.09 -0.03 -0.15 -0.04 0.97 0.66 3dxfB1 VAL 196 HG23 -0.06 0.03 -0.02 -0.04 0.95 0.85 3dxfB1 VAL 197 H -0.11 0.53 -0.09 -0.55 8.24 8.01 3dxfB1 VAL 197 HA -0.04 0.02 0.39 -0.75 4.13 3.75 3dxfB1 VAL 197 HB -0.24 0.11 0.04 -0.04 2.12 1.99 3dxfB1 VAL 197 HG13 -0.10 -0.01 -0.09 -0.04 0.97 0.72 3dxfB1 VAL 197 HG23 -0.23 -0.01 -0.09 -0.04 0.95 0.58 3dxfB1 LEU 198 H -0.04 0.50 -0.10 -0.55 8.37 8.19 3dxfB1 LEU 198 HA 0.06 0.03 0.41 -0.75 4.35 4.10 3dxfB1 LEU 198 HB2 0.03 -0.04 -0.07 -0.04 1.64 1.53 3dxfB1 LEU 198 HB3 0.03 0.09 0.08 -0.04 1.64 1.80 3dxfB1 LEU 198 HG 0.12 0.03 -0.23 -0.04 1.64 1.52 3dxfB1 LEU 198 HD13 0.28 -0.01 -0.04 -0.04 0.93 1.11 3dxfB1 LEU 198 HD23 0.05 0.00 -0.09 -0.04 0.89 0.82 3dxfB1 SER 199 H 0.01 0.53 -0.25 -0.55 8.46 8.21 3dxfB1 SER 199 HA 0.09 0.01 0.41 -0.75 4.49 4.24 3dxfB1 SER 199 HB2 -0.05 0.09 0.20 -0.04 3.95 4.15 3dxfB1 SER 199 HB3 0.04 -0.08 0.08 -0.04 3.93 3.92 3dxfB1 LEU 200 H 0.00 0.33 -0.27 -0.55 8.37 7.89 3dxfB1 LEU 200 HA 0.15 0.05 0.37 -0.75 4.35 4.17 3dxfB1 LEU 200 HB2 0.12 0.07 0.08 -0.04 1.64 1.87 3dxfB1 LEU 200 HB3 0.29 -0.04 -0.08 -0.04 1.64 1.77 3dxfB1 LEU 200 HG -0.18 0.23 0.04 -0.04 1.64 1.70 3dxfB1 LEU 200 HD13 -0.03 -0.05 -0.13 -0.04 0.93 0.68 3dxfB1 LEU 200 HD23 -0.43 -0.02 -0.08 -0.04 0.89 0.33 3dxfB1 LEU 201 H 0.14 0.59 -0.16 -0.55 8.37 8.39 3dxfB1 LEU 201 HA 0.27 -0.02 0.27 -0.75 4.35 4.11 3dxfB1 LEU 201 HB2 0.02 0.14 0.14 -0.04 1.64 1.89 3dxfB1 LEU 201 HB3 -0.25 0.01 -0.13 -0.04 1.64 1.23 3dxfB1 LEU 201 HG -0.39 -0.02 -0.10 -0.04 1.64 1.09 3dxfB1 LEU 201 HD13 0.16 -0.02 -0.15 -0.04 0.93 0.88 3dxfB1 LEU 201 HD23 -0.16 -0.00 -0.18 -0.04 0.89 0.50 3dxfB1 LYS 202 H 0.20 0.28 -0.59 -0.55 8.42 7.74 3dxfB1 LYS 202 HA 0.31 0.08 0.61 -0.75 4.32 4.56 3dxfB1 LYS 202 HB2 0.15 0.09 0.08 -0.04 1.87 2.15 3dxfB1 LYS 202 HB3 0.10 -0.08 0.02 -0.04 1.79 1.79 3dxfB1 LYS 202 HG2 0.12 -0.03 -0.03 -0.04 1.46 1.48 3dxfB1 LYS 202 HG3 0.36 0.11 -0.06 -0.04 1.46 1.84 3dxfB1 LYS 202 HD2 0.10 0.00 -0.11 -0.04 1.69 1.65 3dxfB1 LYS 202 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.62 3dxfB1 LYS 202 HE2 -0.07 -0.00 -0.05 -0.04 2.99 2.83 3dxfB1 LYS 202 HE3 0.12 -0.03 -0.07 -0.04 2.99 2.96 3dxfB1 MET 203 H 0.15 0.35 -0.27 -0.55 8.47 8.15 3dxfB1 MET 203 HA 0.02 0.14 0.86 -0.75 4.52 4.79 3dxfB1 MET 203 HB2 0.24 0.14 0.16 -0.04 2.15 2.64 3dxfB1 MET 203 HB3 -0.05 -0.17 0.17 -0.04 2.03 1.95 3dxfB1 MET 203 HG2 0.09 0.01 -0.32 -0.04 2.63 2.37 3dxfB1 MET 203 HG3 0.08 -0.03 -0.02 -0.04 2.56 2.55 3dxfB1 MET 203 HE3 -0.06 -0.03 -0.00 -0.04 2.10 1.97 3dxfB1 PRO 204 HA -0.85 0.07 0.35 -0.51 4.44 3.49 3dxfB1 PRO 204 HB2 -0.22 -0.02 -0.00 -0.04 2.28 2.00 3dxfB1 PRO 204 HB3 -0.86 0.03 -0.00 -0.04 2.02 1.15 3dxfB1 PRO 204 HG2 0.07 0.03 -0.02 -0.04 2.03 2.07 3dxfB1 PRO 204 HG3 -0.25 0.08 -0.03 -0.04 2.03 1.79 3dxfB1 PRO 204 HD2 0.03 0.10 -0.14 -0.04 3.68 3.62 3dxfB1 PRO 204 HD3 0.05 0.17 -0.80 -0.04 3.65 3.04 3dxfB1 GLU 205 H -0.10 0.17 -0.25 -0.55 8.60 7.87 3dxfB1 GLU 205 HA -0.07 0.06 0.28 -0.75 4.29 3.80 3dxfB1 GLU 205 HB2 -0.07 0.01 -0.04 -0.04 2.09 1.94 3dxfB1 GLU 205 HB3 -0.06 0.00 0.03 -0.04 1.99 1.92 3dxfB1 GLU 205 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.29 3dxfB1 GLU 205 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 3dxfB1 LYS 206 H -0.19 0.44 -0.44 -0.55 8.42 7.68 3dxfB1 LYS 206 HA -0.21 0.09 0.59 -0.75 4.32 4.03 3dxfB1 LYS 206 HB2 -0.32 -0.07 0.03 -0.04 1.87 1.47 3dxfB1 LYS 206 HB3 -0.84 0.18 0.10 -0.04 1.79 1.19 3dxfB1 LYS 206 HG2 -1.12 -0.00 -0.18 -0.04 1.46 0.11 3dxfB1 LYS 206 HG3 -0.35 -0.04 0.05 -0.04 1.46 1.08 3dxfB1 LYS 206 HD2 -0.25 -0.02 -0.01 -0.04 1.69 1.37 3dxfB1 LYS 206 HD3 -0.57 0.04 -0.04 -0.04 1.68 1.07 3dxfB1 LYS 206 HE2 -0.12 -0.03 -0.01 -0.04 2.99 2.79 3dxfB1 LYS 206 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 3dxfB1 TYR 207 H -0.06 0.33 0.01 -0.55 8.29 8.01 3dxfB1 TYR 207 HA 0.03 0.18 0.73 -0.75 4.56 4.75 3dxfB1 TYR 207 HB2 0.10 0.07 0.01 -0.04 3.06 3.20 3dxfB1 TYR 207 HB3 0.08 -0.10 0.05 -0.04 2.98 2.98 3dxfB1 TYR 207 HD2 0.02 0.08 -0.06 -0.04 7.15 7.15 3dxfB1 TYR 207 HE2 0.02 0.02 -0.09 -0.04 6.85 6.76 3dxfB1 VAL 208 H 0.07 0.30 -0.03 -0.55 8.24 8.02 3dxfB1 VAL 208 HA 0.25 -0.03 0.25 -0.75 4.13 3.85 3dxfB1 VAL 208 HB 0.07 -0.01 -0.07 -0.04 2.12 2.08 3dxfB1 VAL 208 HG13 0.17 -0.00 -0.04 -0.04 0.97 1.06 3dxfB1 VAL 208 HG23 0.00 0.07 -0.03 -0.04 0.95 0.95 3dxfB1 GLY 209 H 0.08 0.39 0.28 -0.55 8.43 8.64 3dxfB1 GLY 209 HA2 0.04 -0.01 0.42 -0.51 4.01 3.94 3dxfB1 GLY 209 HA3 0.04 0.07 0.45 -0.51 4.01 4.06 3dxfB1 GLN 210 H 0.09 0.28 -0.08 -0.55 8.47 8.21 3dxfB1 GLN 210 HA 0.05 0.08 0.53 -0.75 4.36 4.27 3dxfB1 GLN 210 HB2 0.14 0.50 0.12 -0.04 2.15 2.86 3dxfB1 GLN 210 HB3 0.09 -0.14 -0.10 -0.04 2.02 1.84 3dxfB1 GLN 210 HG2 0.06 -0.10 -0.07 -0.04 2.40 2.26 3dxfB1 GLN 210 HG3 0.07 0.19 -0.20 -0.04 2.39 2.41 3dxfB1 GLN 210 HE21 0.04 0.00 0.08 -0.04 6.97 7.06 3dxfB1 GLN 210 HE22 0.04 0.11 0.01 -0.04 7.69 7.82 3dxfB1 ASN 211 H 0.04 0.21 0.13 -0.55 8.53 8.36 3dxfB1 ASN 211 HA 0.02 0.15 0.95 -0.75 4.76 5.12 3dxfB1 ASN 211 HB2 0.04 -0.01 0.16 -0.04 2.88 3.02 3dxfB1 ASN 211 HB3 0.03 -0.06 -0.05 -0.04 2.79 2.66 3dxfB1 ASN 211 HD21 0.04 0.06 -0.07 -0.04 7.03 7.01 3dxfB1 ASN 211 HD22 0.04 -0.02 0.02 -0.04 7.74 7.74 3dxfB1 ILE 212 H 0.00 0.75 0.15 -0.55 8.25 8.60 3dxfB1 ILE 212 HA 0.01 0.08 0.72 -0.75 4.18 4.24 3dxfB1 ILE 212 HB -0.03 0.06 0.15 -0.04 1.89 2.02 3dxfB1 ILE 212 HG12 0.03 -0.01 -0.10 -0.04 1.49 1.37 3dxfB1 ILE 212 HG13 0.04 -0.03 -0.23 -0.04 1.21 0.94 3dxfB1 ILE 212 HG23 -0.04 -0.02 -0.24 -0.04 0.93 0.58 3dxfB1 ILE 212 HD13 -0.09 0.02 -0.09 -0.04 0.88 0.68 3dxfB1 GLY 213 H 0.01 0.20 0.11 -0.55 8.43 8.20 3dxfB1 GLY 213 HA2 -0.00 0.06 0.79 -0.51 4.01 4.34 3dxfB1 GLY 213 HA3 0.01 0.43 0.51 -0.51 4.01 4.44 3dxfB1 LEU 214 H -0.03 0.61 0.21 -0.55 8.37 8.62 3dxfB1 LEU 214 HA -0.04 0.08 0.51 -0.75 4.35 4.15 3dxfB1 LEU 214 HB2 -0.05 0.01 -0.02 -0.04 1.64 1.53 3dxfB1 LEU 214 HB3 -0.07 -0.04 -0.14 -0.04 1.64 1.35 3dxfB1 LEU 214 HG -0.05 0.05 -0.14 -0.04 1.64 1.47 3dxfB1 LEU 214 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.68 3dxfB1 LEU 214 HD23 -0.06 0.02 -0.16 -0.04 0.89 0.65 3dxfB1 SER 215 H -0.05 0.34 0.05 -0.55 8.46 8.25 3dxfB1 SER 215 HA -0.08 0.08 0.34 -0.75 4.49 4.07 3dxfB1 SER 215 HB2 -0.06 0.15 -0.27 -0.04 3.95 3.73 3dxfB1 SER 215 HB3 -0.04 -0.06 -0.38 -0.04 3.93 3.40 3dxfB1 THR 216 H -0.03 0.62 0.35 -0.55 8.28 8.67 3dxfB1 THR 216 HA 0.01 0.24 0.93 -0.75 4.39 4.82 3dxfB1 THR 216 HB 0.00 -0.06 -0.07 -0.04 4.32 4.16 3dxfB1 THR 216 HG23 0.25 0.15 0.00 -0.04 1.22 1.58 3dxfB1 CYS 217 H 0.01 0.19 0.26 -0.55 8.50 8.41 3dxfB1 CYS 217 HA -0.09 0.13 0.51 -0.75 4.58 4.38 3dxfB1 CYS 217 HB2 -0.35 0.03 0.02 -0.04 2.97 2.63 3dxfB1 CYS 217 HB3 0.04 0.16 0.01 -0.04 2.97 3.14 3dxfB1 ARG 218 H -0.33 0.21 0.06 -0.55 8.46 7.86 3dxfB1 ARG 218 HA -0.10 0.36 0.61 -0.75 4.34 4.45 3dxfB1 ARG 218 HB2 -0.11 -0.06 0.05 -0.04 1.90 1.74 3dxfB1 ARG 218 HB3 -0.08 0.02 -0.09 -0.04 1.80 1.61 3dxfB1 ARG 218 HG2 -0.07 0.12 -0.35 -0.04 1.67 1.33 3dxfB1 ARG 218 HG3 -0.08 -0.10 -0.25 -0.04 1.67 1.20 3dxfB1 ARG 218 HD2 -0.05 0.06 -0.02 -0.04 3.22 3.17 3dxfB1 ARG 218 HD3 -0.06 0.06 -0.03 -0.04 3.22 3.15 3dxfB1 HIS 219 H 0.08 0.67 0.11 -0.55 8.41 8.73 3dxfB1 HIS 219 HA 0.04 0.18 1.01 -0.75 4.63 5.11 3dxfB1 HIS 219 HB2 -0.11 0.02 -0.04 -0.04 3.26 3.09 3dxfB1 HIS 219 HB3 -0.02 -0.03 0.00 -0.04 3.20 3.11 3dxfB1 HIS 219 HD2 -0.29 -0.00 -0.15 -0.04 6.97 6.48 3dxfB1 HIS 219 HE1 -0.04 0.06 -0.03 -0.04 7.75 7.69 3dxfB1 THR 220 H 0.17 0.14 0.14 -0.55 8.28 8.18 3dxfB1 THR 220 HA 0.13 0.32 0.63 -0.75 4.39 4.71 3dxfB1 THR 220 HB 0.07 0.12 0.10 -0.04 4.32 4.57 3dxfB1 THR 220 HG23 0.06 0.05 -0.34 -0.04 1.22 0.96 3dxfB1 ALA 221 H 0.07 0.33 0.16 -0.55 8.40 8.41 3dxfB1 ALA 221 HA 0.10 0.09 0.43 -0.75 4.34 4.21 3dxfB1 ALA 221 HB3 -0.01 0.04 0.20 -0.04 1.41 1.60 3dxfB1 GLU 222 H 0.08 0.15 -0.17 -0.55 8.60 8.11 3dxfB1 GLU 222 HA 0.07 0.07 0.54 -0.75 4.29 4.21 3dxfB1 GLU 222 HB2 0.05 0.04 0.11 -0.04 2.09 2.24 3dxfB1 GLU 222 HB3 0.06 -0.02 0.05 -0.04 1.99 2.04 3dxfB1 GLU 222 HG2 0.04 0.02 -0.13 -0.04 2.34 2.23 3dxfB1 GLU 222 HG3 0.05 0.00 0.07 -0.04 2.34 2.42 3dxfB1 GLU 223 H 0.10 0.10 -0.23 -0.55 8.60 8.02 3dxfB1 GLU 223 HA -0.01 0.10 0.47 -0.75 4.29 4.10 3dxfB1 GLU 223 HB2 0.11 0.03 0.16 -0.04 2.09 2.35 3dxfB1 GLU 223 HB3 -0.13 0.02 0.04 -0.04 1.99 1.88 3dxfB1 GLU 223 HG2 0.03 0.07 0.05 -0.04 2.34 2.45 3dxfB1 GLU 223 HG3 0.06 -0.06 0.04 -0.04 2.34 2.34 3dxfB1 TYR 224 H 0.24 0.50 -0.15 -0.55 8.29 8.34 3dxfB1 TYR 224 HA -0.06 -0.00 0.43 -0.75 4.56 4.17 3dxfB1 TYR 224 HB2 0.02 -0.01 0.14 -0.04 3.06 3.17 3dxfB1 TYR 224 HB3 0.02 0.04 -0.11 -0.04 2.98 2.90 3dxfB1 TYR 224 HD2 0.07 0.10 -0.23 -0.04 7.15 7.04 3dxfB1 TYR 224 HE2 0.14 0.08 -0.08 -0.04 6.85 6.95 3dxfB1 ALA 225 H 0.12 0.62 -0.11 -0.55 8.40 8.49 3dxfB1 ALA 225 HA 0.06 0.02 0.36 -0.75 4.34 4.02 3dxfB1 ALA 225 HB3 0.07 0.07 -0.08 -0.04 1.41 1.43 3dxfB1 ALA 226 H 0.01 0.42 -0.20 -0.55 8.40 8.09 3dxfB1 ALA 226 HA -0.03 0.07 0.52 -0.75 4.34 4.14 3dxfB1 ALA 226 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 3dxfB1 LEU 227 H -0.08 0.54 -0.11 -0.55 8.37 8.18 3dxfB1 LEU 227 HA -0.08 0.06 0.51 -0.75 4.35 4.09 3dxfB1 LEU 227 HB2 -0.19 0.06 0.10 -0.04 1.64 1.58 3dxfB1 LEU 227 HB3 -0.03 -0.04 -0.07 -0.04 1.64 1.46 3dxfB1 LEU 227 HG -0.18 0.07 0.01 -0.04 1.64 1.50 3dxfB1 LEU 227 HD13 -0.50 -0.05 -0.09 -0.04 0.93 0.25 3dxfB1 LEU 227 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.81 3dxfB1 LEU 228 H -0.02 0.64 -0.09 -0.55 8.37 8.35 3dxfB1 LEU 228 HA -0.09 -0.01 0.51 -0.75 4.35 4.01 3dxfB1 LEU 228 HB2 -0.02 0.10 0.15 -0.04 1.64 1.83 3dxfB1 LEU 228 HB3 -0.14 -0.01 -0.06 -0.04 1.64 1.39 3dxfB1 LEU 228 HG 0.06 -0.02 0.00 -0.04 1.64 1.64 3dxfB1 LEU 228 HD13 0.11 -0.02 -0.15 -0.04 0.93 0.84 3dxfB1 LEU 228 HD23 -0.25 -0.01 -0.03 -0.04 0.89 0.56 3dxfB1 THR 229 H -0.06 0.54 -0.20 -0.55 8.28 8.01 3dxfB1 THR 229 HA -0.09 0.31 0.51 -0.75 4.39 4.36 3dxfB1 THR 229 HB -0.07 0.15 0.20 -0.04 4.32 4.57 3dxfB1 THR 229 HG23 -0.07 -0.01 -0.09 -0.04 1.22 1.01 3dxfB1 LYS 230 H -0.12 0.28 -0.34 -0.55 8.42 7.68 3dxfB1 LYS 230 HA -0.17 0.04 0.34 -0.75 4.32 3.78 3dxfB1 LYS 230 HB2 -0.20 0.03 0.13 -0.04 1.87 1.80 3dxfB1 LYS 230 HB3 -0.44 0.11 0.16 -0.04 1.79 1.58 3dxfB1 LYS 230 HG2 -0.45 0.04 -0.08 -0.04 1.46 0.93 3dxfB1 LYS 230 HG3 -0.22 -0.04 0.03 -0.04 1.46 1.19 3dxfB1 LYS 230 HD2 -0.20 -0.06 -0.01 -0.04 1.69 1.38 3dxfB1 LYS 230 HD3 -0.73 0.00 -0.03 -0.04 1.68 0.88 3dxfB1 LYS 230 HE2 -0.14 -0.00 -0.02 -0.04 2.99 2.78 3dxfB1 LYS 230 HE3 -0.08 -0.06 -0.03 -0.04 2.99 2.78 3dxfB1 HIS 231 H -0.09 0.25 -0.21 -0.55 8.41 7.81 3dxfB1 HIS 231 HA -0.07 0.17 0.53 -0.75 4.63 4.51 3dxfB1 HIS 231 HB2 -0.11 -0.03 0.01 -0.04 3.26 3.10 3dxfB1 HIS 231 HB3 -0.08 0.12 -0.15 -0.04 3.20 3.05 3dxfB1 HIS 231 HD2 -0.08 0.14 -0.01 -0.04 6.97 6.97 3dxfB1 HIS 231 HE1 -0.04 -0.03 -0.05 -0.04 7.75 7.58 3dxfB1 THR 232 H -0.10 0.50 0.12 -0.55 8.28 8.25 3dxfB1 THR 232 HA -0.08 0.05 0.67 -0.75 4.39 4.27 3dxfB1 THR 232 HB -0.20 -0.04 0.08 -0.04 4.32 4.11 3dxfB1 THR 232 HG23 -0.53 -0.03 0.06 -0.04 1.22 0.69 3dxfB1 ARG 233 H -0.09 0.22 -0.43 -0.55 8.46 7.61 3dxfB1 ARG 233 HA -0.06 0.15 0.21 -0.75 4.34 3.89 3dxfB1 ARG 233 HB2 -0.03 0.22 -0.10 -0.04 1.90 1.94 3dxfB1 ARG 233 HB3 -0.03 -0.09 0.15 -0.04 1.80 1.79 3dxfB1 ARG 233 HG2 -0.04 -0.05 -0.01 -0.04 1.67 1.53 3dxfB1 ARG 233 HG3 -0.05 0.10 -0.28 -0.04 1.67 1.40 3dxfB1 ARG 233 HD2 -0.02 0.05 -0.14 -0.04 3.22 3.06 3dxfB1 ARG 233 HD3 -0.02 -0.07 -0.04 -0.04 3.22 3.04 3dxfB1 LYS 234 H -0.09 0.03 -0.44 -0.55 8.42 7.36 3dxfB1 LYS 234 HA 0.01 0.16 0.76 -0.75 4.32 4.50 3dxfB1 LYS 234 HB2 -0.15 -0.05 -0.17 -0.04 1.87 1.45 3dxfB1 LYS 234 HB3 0.14 -0.02 -0.10 -0.04 1.79 1.77 3dxfB1 LYS 234 HG2 -0.05 0.17 -0.32 -0.04 1.46 1.22 3dxfB1 LYS 234 HG3 -0.12 -0.03 -0.12 -0.04 1.46 1.16 3dxfB1 LYS 234 HD2 0.19 -0.04 -0.08 -0.04 1.69 1.72 3dxfB1 LYS 234 HD3 0.05 0.07 -0.06 -0.04 1.68 1.70 3dxfB1 LYS 234 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.91 3dxfB1 LYS 234 HE3 0.06 -0.03 -0.04 -0.04 2.99 2.95 3dxfB1 VAL 235 H 0.04 0.22 0.10 -0.55 8.24 8.05 3dxfB1 VAL 235 HA -0.09 0.07 0.49 -0.75 4.13 3.85 3dxfB1 VAL 235 HB -0.06 -0.05 0.29 -0.04 2.12 2.26 3dxfB1 VAL 235 HG13 -0.31 -0.01 -0.08 -0.04 0.97 0.52 3dxfB1 VAL 235 HG23 -0.01 0.02 0.08 -0.04 0.95 1.00 3dxfB1 VAL 236 H -0.13 0.25 0.20 -0.55 8.24 8.00 3dxfB1 VAL 236 HA -0.00 0.17 0.98 -0.75 4.13 4.52 3dxfB1 VAL 236 HB -0.04 0.10 0.13 -0.04 2.12 2.26 3dxfB1 VAL 236 HG13 0.05 -0.03 -0.22 -0.04 0.97 0.72 3dxfB1 VAL 236 HG23 -0.09 0.08 -0.36 -0.04 0.95 0.54 3dxfB1 HIS 237 H 0.02 0.90 0.35 -0.55 8.41 9.13 3dxfB1 HIS 237 HA 0.04 0.10 0.76 -0.75 4.63 4.77 3dxfB1 HIS 237 HB2 0.04 0.00 0.07 -0.04 3.26 3.34 3dxfB1 HIS 237 HB3 0.03 0.10 -0.01 -0.04 3.20 3.27 3dxfB1 HIS 237 HD2 0.02 -0.04 -0.09 -0.04 6.97 6.82 3dxfB1 HIS 237 HE1 0.01 0.02 -0.07 -0.04 7.75 7.67 3dxfB1 ASP 238 H 0.13 0.16 0.20 -0.55 8.40 8.34 3dxfB1 ASP 238 HA 0.08 0.12 0.80 -0.75 4.63 4.88 3dxfB1 ASP 238 HB2 0.07 0.06 0.09 -0.04 2.71 2.89 3dxfB1 ASP 238 HB3 0.07 0.05 0.16 -0.04 2.70 2.93 3dxfB1 ALA 239 H 0.07 0.67 0.31 -0.55 8.40 8.91 3dxfB1 ALA 239 HA 0.05 0.17 0.54 -0.75 4.34 4.35 3dxfB1 ALA 239 HB3 0.07 -0.02 -0.06 -0.04 1.41 1.36 3dxfB1 LYS 240 H 0.04 -0.02 -0.21 -0.55 8.42 7.68 3dxfB1 LYS 240 HA 0.02 -0.03 0.26 -0.75 4.32 3.82 3dxfB1 LYS 240 HB2 0.02 0.21 -0.06 -0.04 1.87 2.00 3dxfB1 LYS 240 HB3 0.02 -0.02 0.14 -0.04 1.79 1.89 3dxfB1 LYS 240 HG2 0.03 -0.09 -0.05 -0.04 1.46 1.31 3dxfB1 LYS 240 HG3 0.02 0.12 -0.27 -0.04 1.46 1.29 3dxfB1 LYS 240 HD2 0.01 0.01 -0.04 -0.04 1.69 1.64 3dxfB1 LYS 240 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 3dxfB1 LYS 240 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 3dxfB1 LYS 240 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 3dxfB1 MET 241 H 0.03 -0.08 -0.13 -0.55 8.47 7.75 3dxfB1 MET 241 HA 0.06 0.20 0.54 -0.75 4.52 4.56 3dxfB1 MET 241 HB2 0.11 -0.19 -0.08 -0.04 2.15 1.95 3dxfB1 MET 241 HB3 0.27 0.05 -0.05 -0.04 2.03 2.27 3dxfB1 MET 241 HG2 0.07 -0.03 -0.17 -0.04 2.63 2.46 3dxfB1 MET 241 HG3 0.12 0.02 -0.05 -0.04 2.56 2.61 3dxfB1 MET 241 HE3 0.03 0.01 -0.23 -0.04 2.10 1.86 3dxfB1 THR 242 H 0.08 0.18 0.18 -0.55 8.28 8.18 3dxfB1 THR 242 HA -0.05 0.23 0.86 -0.75 4.39 4.67 3dxfB1 THR 242 HB 0.01 0.03 0.12 -0.04 4.32 4.43 3dxfB1 THR 242 HG23 0.01 0.05 -0.16 -0.04 1.22 1.08 3dxfB1 PRO 243 HA -0.09 0.04 0.59 -0.51 4.44 4.46 3dxfB1 PRO 243 HB2 0.02 0.04 0.05 -0.04 2.28 2.35 3dxfB1 PRO 243 HB3 0.02 0.16 0.20 -0.04 2.02 2.36 3dxfB1 PRO 243 HG2 0.02 0.08 0.05 -0.04 2.03 2.14 3dxfB1 PRO 243 HG3 0.03 0.10 0.08 -0.04 2.03 2.20 3dxfB1 PRO 243 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 3dxfB1 PRO 243 HD3 -0.07 0.31 0.14 -0.04 3.65 3.98 3dxfB1 GLU 244 H 0.03 0.14 -0.21 -0.55 8.60 8.01 3dxfB1 GLU 244 HA 0.04 0.12 0.32 -0.75 4.29 4.01 3dxfB1 GLU 244 HB2 0.03 -0.04 0.01 -0.04 2.09 2.05 3dxfB1 GLU 244 HB3 0.03 0.10 0.01 -0.04 1.99 2.09 3dxfB1 GLU 244 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 3dxfB1 GLU 244 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 3dxfB1 ASP 245 H 0.09 0.08 -0.36 -0.55 8.40 7.66 3dxfB1 ASP 245 HA 0.04 0.15 0.51 -0.75 4.63 4.57 3dxfB1 ASP 245 HB2 0.17 0.04 0.16 -0.04 2.71 3.04 3dxfB1 ASP 245 HB3 0.03 0.05 0.01 -0.04 2.70 2.74 3dxfB1 TYR 246 H 0.37 0.27 -0.09 -0.55 8.29 8.28 3dxfB1 TYR 246 HA 0.01 0.05 0.51 -0.75 4.56 4.38 3dxfB1 TYR 246 HB2 0.01 0.10 0.21 -0.04 3.06 3.33 3dxfB1 TYR 246 HB3 0.03 -0.05 0.04 -0.04 2.98 2.95 3dxfB1 TYR 246 HD2 0.00 0.03 0.01 -0.04 7.15 7.15 3dxfB1 TYR 246 HE2 0.02 -0.04 -0.09 -0.04 6.85 6.70 3dxfB1 GLU 247 H 0.13 0.45 -0.09 -0.55 8.60 8.54 3dxfB1 GLU 247 HA 0.06 0.07 0.67 -0.75 4.29 4.34 3dxfB1 GLU 247 HB2 0.06 0.02 0.15 -0.04 2.09 2.28 3dxfB1 GLU 247 HB3 0.04 0.05 0.27 -0.04 1.99 2.31 3dxfB1 GLU 247 HG2 0.04 0.03 0.11 -0.04 2.34 2.48 3dxfB1 GLU 247 HG3 0.06 -0.13 0.12 -0.04 2.34 2.34 3dxfB1 LYS 248 H 0.03 0.24 -0.34 -0.55 8.42 7.79 3dxfB1 LYS 248 HA 0.01 0.08 0.51 -0.75 4.32 4.17 3dxfB1 LYS 248 HB2 0.01 0.16 -0.13 -0.04 1.87 1.87 3dxfB1 LYS 248 HB3 -0.00 -0.08 0.00 -0.04 1.79 1.67 3dxfB1 LYS 248 HG2 0.00 -0.09 0.10 -0.04 1.46 1.43 3dxfB1 LYS 248 HG3 0.01 0.19 0.21 -0.04 1.46 1.83 3dxfB1 LYS 248 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 3dxfB1 LYS 248 HD3 0.02 0.10 -0.02 -0.04 1.68 1.74 3dxfB1 LYS 248 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 3dxfB1 LYS 248 HE3 0.00 -0.03 0.01 -0.04 2.99 2.94 3dxfB1 LEU 249 H -0.00 0.15 0.28 -0.55 8.37 8.26 3dxfB1 LEU 249 HA -0.02 0.11 0.47 -0.75 4.35 4.16 3dxfB1 LEU 249 HB2 -0.04 0.03 0.13 -0.04 1.64 1.72 3dxfB1 LEU 249 HB3 -0.04 -0.08 0.19 -0.04 1.64 1.67 3dxfB1 LEU 249 HG -0.06 0.03 0.11 -0.04 1.64 1.68 3dxfB1 LEU 249 HD13 -0.21 0.01 0.09 -0.04 0.93 0.78 3dxfB1 LEU 249 HD23 -0.07 0.00 0.02 -0.04 0.89 0.80 3dxfB1 GLY 250 H -0.02 0.14 0.12 -0.55 8.43 8.13 3dxfB1 GLY 250 HA2 -0.01 0.03 0.17 -0.51 4.01 3.69 3dxfB1 GLY 250 HA3 -0.00 0.21 0.46 -0.51 4.01 4.17 3dxfB1 ARG 255 HA 0.06 0.02 0.24 -0.75 4.34 3.91 3dxfB1 ARG 255 HB2 0.04 -0.05 0.09 -0.04 1.90 1.93 3dxfB1 ARG 255 HB3 0.03 0.05 -0.01 -0.04 1.80 1.82 3dxfB1 ARG 255 HG2 0.04 0.04 0.07 -0.04 1.67 1.77 3dxfB1 ARG 255 HG3 0.05 0.03 0.10 -0.04 1.67 1.81 3dxfB1 ARG 255 HD2 0.02 -0.03 -0.08 -0.04 3.22 3.09 3dxfB1 ARG 255 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 3dxfB1 ASP 256 H 0.06 0.22 0.19 -0.55 8.40 8.32 3dxfB1 ASP 256 HA 0.04 0.28 0.91 -0.75 4.63 5.10 3dxfB1 ASP 256 HB2 0.09 0.10 0.21 -0.04 2.71 3.07 3dxfB1 ASP 256 HB3 0.28 -0.16 0.12 -0.04 2.70 2.90 3dxfB1 LEU 257 H 0.09 0.26 0.05 -0.55 8.37 8.23 3dxfB1 LEU 257 HA 0.16 0.06 0.52 -0.75 4.35 4.34 3dxfB1 LEU 257 HB2 0.14 0.10 0.09 -0.04 1.64 1.93 3dxfB1 LEU 257 HB3 0.21 0.05 -0.02 -0.04 1.64 1.83 3dxfB1 LEU 257 HG -0.04 -0.08 0.06 -0.04 1.64 1.54 3dxfB1 LEU 257 HD13 0.10 0.04 0.02 -0.04 0.93 1.04 3dxfB1 LEU 257 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 3dxfB1 ALA 258 H 0.09 0.21 -0.25 -0.55 8.40 7.91 3dxfB1 ALA 258 HA 0.05 0.05 0.54 -0.75 4.34 4.22 3dxfB1 ALA 258 HB3 0.07 0.06 0.08 -0.04 1.41 1.57 3dxfB1 ASN 259 H 0.01 0.42 -0.25 -0.55 8.53 8.16 3dxfB1 ASN 259 HA -0.03 0.08 0.53 -0.75 4.76 4.58 3dxfB1 ASN 259 HB2 -0.06 0.13 0.14 -0.04 2.88 3.05 3dxfB1 ASN 259 HB3 -0.12 -0.16 -0.13 -0.04 2.79 2.34 3dxfB1 ASN 259 HD21 -0.02 0.08 0.10 -0.04 7.03 7.15 3dxfB1 ASN 259 HD22 -0.03 0.59 0.28 -0.04 7.74 8.54 3dxfB1 MET 260 H -0.11 0.32 -0.41 -0.55 8.47 7.72 3dxfB1 MET 260 HA -0.74 -0.00 0.45 -0.75 4.52 3.47 3dxfB1 MET 260 HB2 -0.26 -0.04 0.12 -0.04 2.15 1.93 3dxfB1 MET 260 HB3 -0.16 0.24 0.21 -0.04 2.03 2.28 3dxfB1 MET 260 HG2 -1.14 0.03 -0.24 -0.04 2.63 1.24 3dxfB1 MET 260 HG3 -0.94 -0.04 -0.01 -0.04 2.56 1.53 3dxfB1 MET 260 HE3 -0.39 0.01 -0.06 -0.04 2.10 1.62 3dxfB1 PHE 261 H 0.02 0.45 -0.12 -0.55 8.34 8.14 3dxfB1 PHE 261 HA -0.16 0.04 0.53 -0.75 4.62 4.28 3dxfB1 PHE 261 HB2 -0.13 0.02 0.21 -0.04 3.15 3.21 3dxfB1 PHE 261 HB3 -0.06 0.19 0.07 -0.04 3.06 3.22 3dxfB1 PHE 261 HD2 -0.04 0.14 -0.08 -0.04 7.28 7.26 3dxfB1 PHE 261 HE2 0.01 -0.02 -0.12 -0.04 7.38 7.21 3dxfB1 PHE 261 HZ -0.24 -0.00 -0.08 -0.04 7.32 6.96 3dxfB1 ARG 262 H 0.02 0.52 -0.07 -0.55 8.46 8.38 3dxfB1 ARG 262 HA 0.03 0.04 0.52 -0.75 4.34 4.18 3dxfB1 ARG 262 HB2 -0.01 0.02 0.20 -0.04 1.90 2.06 3dxfB1 ARG 262 HB3 0.01 0.01 -0.01 -0.04 1.80 1.77 3dxfB1 ARG 262 HG2 0.02 -0.03 0.05 -0.04 1.67 1.67 3dxfB1 ARG 262 HG3 0.02 0.11 0.07 -0.04 1.67 1.84 3dxfB1 ARG 262 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.09 3dxfB1 ARG 262 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 3dxfB1 PHE 263 H -0.05 0.50 -0.33 -0.55 8.34 7.91 3dxfB1 PHE 263 HA -0.10 0.06 0.41 -0.75 4.62 4.23 3dxfB1 PHE 263 HB2 -0.27 -0.04 0.05 -0.04 3.15 2.85 3dxfB1 PHE 263 HB3 -0.52 0.14 0.12 -0.04 3.06 2.75 3dxfB1 PHE 263 HD2 -0.19 0.05 -0.09 -0.04 7.28 7.01 3dxfB1 PHE 263 HE2 0.09 0.01 -0.09 -0.04 7.38 7.35 3dxfB1 PHE 263 HZ 0.06 -0.03 -0.07 -0.04 7.32 7.23 3dxfB1 TYR 264 H -0.15 0.28 -0.30 -0.55 8.29 7.56 3dxfB1 TYR 264 HA -0.25 0.04 0.56 -0.75 4.56 4.16 3dxfB1 TYR 264 HB2 -0.06 0.16 0.20 -0.04 3.06 3.32 3dxfB1 TYR 264 HB3 -0.08 -0.04 0.06 -0.04 2.98 2.89 3dxfB1 TYR 264 HD2 -0.35 0.00 -0.03 -0.04 7.15 6.73 3dxfB1 TYR 264 HE2 -0.15 -0.04 -0.05 -0.04 6.85 6.58 3dxfB1 ALA 265 H 0.03 0.38 -0.31 -0.55 8.40 7.95 3dxfB1 ALA 265 HA 0.02 0.04 0.47 -0.75 4.34 4.12 3dxfB1 ALA 265 HB3 0.03 0.03 0.13 -0.04 1.41 1.55 3dxfB1 LEU 266 H -0.12 0.23 -0.54 -0.55 8.37 7.39 3dxfB1 LEU 266 HA -0.06 0.10 0.67 -0.75 4.35 4.30 3dxfB1 LEU 266 HB2 -0.22 0.08 0.03 -0.04 1.64 1.48 3dxfB1 LEU 266 HB3 -0.07 -0.03 0.12 -0.04 1.64 1.61 3dxfB1 LEU 266 HG -0.03 0.21 0.00 -0.04 1.64 1.78 3dxfB1 LEU 266 HD13 0.05 -0.04 -0.05 -0.04 0.93 0.86 3dxfB1 LEU 266 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 3dxfB1 ARG 267 H -0.11 0.29 -0.68 -0.55 8.46 7.41 3dxfB1 ARG 267 HA -0.11 0.11 0.38 -0.75 4.34 3.97 3dxfB1 ARG 267 HB2 -0.06 0.02 -0.35 -0.04 1.90 1.46 3dxfB1 ARG 267 HB3 -0.06 -0.03 0.11 -0.04 1.80 1.77 3dxfB1 ARG 267 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.56 3dxfB1 ARG 267 HG3 -0.05 0.09 -0.01 -0.04 1.67 1.66 3dxfB1 ARG 267 HD2 -0.03 0.02 -0.10 -0.04 3.22 3.07 3dxfB1 ARG 267 HD3 -0.03 -0.05 -0.02 -0.04 3.22 3.08 3dxfB1 PRO 268 HA -0.15 0.06 0.32 -0.51 4.44 4.16 3dxfB1 PRO 268 HB2 0.01 -0.00 -0.17 -0.04 2.28 2.08 3dxfB1 PRO 268 HB3 0.08 -0.07 0.00 -0.04 2.02 1.99 3dxfB1 PRO 268 HG2 0.03 -0.07 -0.06 -0.04 2.03 1.89 3dxfB1 PRO 268 HG3 -1.40 0.09 -0.12 -0.04 2.03 0.56 3dxfB1 PRO 268 HD2 -0.13 0.05 0.20 -0.04 3.68 3.77 3dxfB1 PRO 268 HD3 -0.33 0.24 0.07 -0.04 3.65 3.59 3dxfB1 ASP 269 H 0.04 0.07 0.11 -0.55 8.40 8.07 3dxfB1 ASP 269 HA -0.00 0.11 0.59 -0.75 4.63 4.57 3dxfB1 ASP 269 HB2 0.03 0.03 0.15 -0.04 2.71 2.88 3dxfB1 ASP 269 HB3 0.04 -0.05 0.20 -0.04 2.70 2.85 3dxfB1 ARG 270 H -0.02 0.37 0.18 -0.55 8.46 8.44 3dxfB1 ARG 270 HA -0.01 0.08 0.61 -0.75 4.34 4.27 3dxfB1 ARG 270 HB2 -0.05 -0.00 -0.04 -0.04 1.90 1.76 3dxfB1 ARG 270 HB3 -0.05 -0.00 -0.40 -0.04 1.80 1.31 3dxfB1 ARG 270 HG2 -0.01 -0.05 -0.83 -0.04 1.67 0.74 3dxfB1 ARG 270 HG3 -0.07 -0.07 -0.19 -0.04 1.67 1.30 3dxfB1 ARG 270 HD2 -0.04 0.24 -0.19 -0.04 3.22 3.19 3dxfB1 ARG 270 HD3 -0.00 -0.05 -0.08 -0.04 3.22 3.06 3dxfB1 ASP 271 H -0.02 1.07 0.17 -0.55 8.40 9.07 3dxfB1 ASP 271 HA -0.01 0.12 0.65 -0.75 4.63 4.64 3dxfB1 ASP 271 HB2 0.00 0.05 0.01 -0.04 2.71 2.73 3dxfB1 ASP 271 HB3 -0.00 0.00 0.19 -0.04 2.70 2.85 3dxfB1 ILE 272 H -0.02 0.26 0.14 -0.55 8.25 8.08 3dxfB1 ILE 272 HA -0.02 0.54 0.45 -0.75 4.18 4.40 3dxfB1 ILE 272 HB -0.01 -0.05 0.08 -0.04 1.89 1.86 3dxfB1 ILE 272 HG12 -0.03 -0.11 -0.62 -0.04 1.49 0.69 3dxfB1 ILE 272 HG13 -0.03 0.04 -0.16 -0.04 1.21 1.01 3dxfB1 ILE 272 HG23 -0.00 0.02 -0.19 -0.04 0.93 0.72 3dxfB1 ILE 272 HD13 -0.05 0.02 -0.21 -0.04 0.88 0.60 3dxfB1 GLU 273 H -0.00 0.08 -0.02 -0.55 8.60 8.11 3dxfB1 GLU 273 HA 0.01 0.12 0.35 -0.75 4.29 4.01 3dxfB1 GLU 273 HB2 0.01 -0.04 0.06 -0.04 2.09 2.07 3dxfB1 GLU 273 HB3 0.01 0.09 -0.01 -0.04 1.99 2.04 3dxfB1 GLU 273 HG2 0.01 0.06 0.02 -0.04 2.34 2.38 3dxfB1 GLU 273 HG3 0.01 0.05 0.03 -0.04 2.34 2.38 3dxfB1 LEU 274 H 0.00 0.03 -0.36 -0.55 8.37 7.49 3dxfB1 LEU 274 HA 0.02 0.12 0.46 -0.75 4.35 4.20 3dxfB1 LEU 274 HB2 0.02 -0.09 0.05 -0.04 1.64 1.57 3dxfB1 LEU 274 HB3 -0.00 0.08 -0.04 -0.04 1.64 1.63 3dxfB1 LEU 274 HG 0.06 -0.00 -0.02 -0.04 1.64 1.64 3dxfB1 LEU 274 HD13 0.05 0.00 -0.05 -0.04 0.93 0.89 3dxfB1 LEU 274 HD23 0.06 0.01 -0.05 -0.04 0.89 0.87 3dxfB1 THR 275 H -0.01 0.58 -0.01 -0.55 8.28 8.29 3dxfB1 THR 275 HA -0.04 -0.00 0.39 -0.75 4.39 3.99 3dxfB1 THR 275 HB -0.02 0.26 0.27 -0.04 4.32 4.80 3dxfB1 THR 275 HG23 -0.04 -0.04 -0.18 -0.04 1.22 0.92 3dxfB1 LEU 276 H -0.00 0.67 -0.10 -0.55 8.37 8.39 3dxfB1 LEU 276 HA 0.00 0.22 0.37 -0.75 4.35 4.19 3dxfB1 LEU 276 HB2 0.01 0.04 0.06 -0.04 1.64 1.70 3dxfB1 LEU 276 HB3 0.01 -0.01 0.05 -0.04 1.64 1.66 3dxfB1 LEU 276 HG 0.01 0.08 0.07 -0.04 1.64 1.77 3dxfB1 LEU 276 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 3dxfB1 LEU 276 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 3dxfB1 ARG 277 H 0.01 0.26 -0.36 -0.55 8.46 7.81 3dxfB1 ARG 277 HA 0.02 0.05 0.64 -0.75 4.34 4.29 3dxfB1 ARG 277 HB2 0.03 0.05 0.18 -0.04 1.90 2.12 3dxfB1 ARG 277 HB3 0.05 -0.03 0.01 -0.04 1.80 1.79 3dxfB1 ARG 277 HG2 0.03 -0.03 0.04 -0.04 1.67 1.67 3dxfB1 ARG 277 HG3 0.02 0.14 0.05 -0.04 1.67 1.85 3dxfB1 ARG 277 HD2 0.05 0.01 -0.01 -0.04 3.22 3.23 3dxfB1 ARG 277 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.13 3dxfB1 LEU 278 H -0.02 0.31 -0.33 -0.55 8.37 7.79 3dxfB1 LEU 278 HA -0.03 0.10 0.63 -0.75 4.35 4.30 3dxfB1 LEU 278 HB2 -0.07 0.03 0.14 -0.04 1.64 1.70 3dxfB1 LEU 278 HB3 -0.10 -0.05 0.10 -0.04 1.64 1.55 3dxfB1 LEU 278 HG -0.10 0.05 -0.09 -0.04 1.64 1.46 3dxfB1 LEU 278 HD13 -0.17 -0.04 -0.15 -0.04 0.93 0.52 3dxfB1 LEU 278 HD23 -0.49 0.02 -0.07 -0.04 0.89 0.31 3dxfB1 ASN 279 H -0.01 0.55 -0.07 -0.55 8.53 8.45 3dxfB1 ASN 279 HA -0.00 0.16 0.41 -0.75 4.76 4.58 3dxfB1 ASN 279 HB2 -0.03 0.00 -0.19 -0.04 2.88 2.62 3dxfB1 ASN 279 HB3 -0.02 -0.01 0.10 -0.04 2.79 2.82 3dxfB1 ASN 279 HD21 0.00 -0.05 -0.09 -0.04 7.03 6.85 3dxfB1 ASN 279 HD22 -0.02 0.31 0.07 -0.04 7.74 8.06 3dxfB1 PRO 280 HA 0.02 0.20 0.56 -0.51 4.44 4.71 3dxfB1 PRO 280 HB2 0.02 -0.04 -0.02 -0.04 2.28 2.20 3dxfB1 PRO 280 HB3 0.02 -0.00 0.10 -0.04 2.02 2.09 3dxfB1 PRO 280 HG2 0.02 0.00 0.02 -0.04 2.03 2.03 3dxfB1 PRO 280 HG3 0.02 0.14 0.04 -0.04 2.03 2.19 3dxfB1 PRO 280 HD2 0.01 0.03 0.06 -0.04 3.68 3.74 3dxfB1 PRO 280 HD3 0.01 0.26 -0.33 -0.04 3.65 3.55 3dxfB1 LYS 281 H 0.02 0.10 -0.33 -0.55 8.42 7.65 3dxfB1 LYS 281 HA 0.03 0.14 0.42 -0.75 4.32 4.16 3dxfB1 LYS 281 HB2 0.02 -0.00 -0.02 -0.04 1.87 1.83 3dxfB1 LYS 281 HB3 0.04 -0.03 0.05 -0.04 1.79 1.81 3dxfB1 LYS 281 HG2 0.02 0.01 -0.03 -0.04 1.46 1.43 3dxfB1 LYS 281 HG3 0.02 0.00 -0.06 -0.04 1.46 1.38 3dxfB1 LYS 281 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 3dxfB1 LYS 281 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.63 3dxfB1 LYS 281 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 3dxfB1 LYS 281 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 3dxfB1 ALA 282 H 0.03 0.45 -0.55 -0.55 8.40 7.78 3dxfB1 ALA 282 HA 0.05 -0.08 0.43 -0.75 4.34 3.99 3dxfB1 ALA 282 HB3 0.01 0.01 0.02 -0.04 1.41 1.40 3dxfB1 LEU 283 H 0.14 0.02 0.18 -0.55 8.37 8.17 3dxfB1 LEU 283 HA 0.13 0.14 0.52 -0.75 4.35 4.39 3dxfB1 LEU 283 HB2 0.36 -0.14 0.09 -0.04 1.64 1.91 3dxfB1 LEU 283 HB3 0.24 -0.05 -0.08 -0.04 1.64 1.71 3dxfB1 LEU 283 HG 0.17 0.11 0.05 -0.04 1.64 1.92 3dxfB1 LEU 283 HD13 0.29 -0.01 -0.10 -0.04 0.93 1.07 3dxfB1 LEU 283 HD23 0.09 0.02 -0.10 -0.04 0.89 0.87 3dxfB1 THR 284 H 0.12 0.17 0.17 -0.55 8.28 8.19 3dxfB1 THR 284 HA 0.21 0.14 0.47 -0.75 4.39 4.46 3dxfB1 THR 284 HB 0.08 0.20 0.16 -0.04 4.32 4.72 3dxfB1 THR 284 HG23 0.05 -0.05 -0.04 -0.04 1.22 1.15 3dxfB1 LEU 285 H 0.03 0.19 0.02 -0.55 8.37 8.06 3dxfB1 LEU 285 HA -1.16 0.08 0.36 -0.75 4.35 2.87 3dxfB1 LEU 285 HB2 -0.55 0.03 -0.01 -0.04 1.64 1.08 3dxfB1 LEU 285 HB3 -0.24 -0.02 0.04 -0.04 1.64 1.37 3dxfB1 LEU 285 HG -0.33 0.03 -0.34 -0.04 1.64 0.96 3dxfB1 LEU 285 HD13 -0.37 0.01 -0.06 -0.04 0.93 0.47 3dxfB1 LEU 285 HD23 -0.95 0.02 -0.11 -0.04 0.89 -0.18 3dxfB1 ASP 286 H -0.07 0.09 -0.13 -0.55 8.40 7.75 3dxfB1 ASP 286 HA -0.04 0.13 0.35 -0.75 4.63 4.31 3dxfB1 ASP 286 HB2 -0.01 0.01 0.07 -0.04 2.71 2.73 3dxfB1 ASP 286 HB3 0.02 -0.06 0.04 -0.04 2.70 2.67 3dxfB1 GLN 287 H 0.01 0.00 -0.28 -0.55 8.47 7.66 3dxfB1 GLN 287 HA -0.02 0.12 0.38 -0.75 4.36 4.08 3dxfB1 GLN 287 HB2 0.09 -0.08 0.09 -0.04 2.15 2.22 3dxfB1 GLN 287 HB3 0.07 0.10 -0.01 -0.04 2.02 2.14 3dxfB1 GLN 287 HG2 0.03 0.08 0.02 -0.04 2.40 2.49 3dxfB1 GLN 287 HG3 0.04 -0.10 0.04 -0.04 2.39 2.32 3dxfB1 GLN 287 HE21 0.04 0.10 0.01 -0.04 6.97 7.08 3dxfB1 GLN 287 HE22 0.03 0.00 0.00 -0.04 7.69 7.69 3dxfB1 TRP 288 H 0.15 0.55 -0.32 -0.55 7.97 7.81 3dxfB1 TRP 288 HA 0.10 0.06 0.36 -0.75 4.62 4.39 3dxfB1 TRP 288 HB2 0.11 0.02 -0.04 -0.04 3.23 3.28 3dxfB1 TRP 288 HB3 -0.28 0.03 0.03 -0.04 3.23 2.98 3dxfB1 TRP 288 HD1 0.06 0.03 -0.01 -0.04 7.22 7.26 3dxfB1 TRP 288 HE1 -0.55 -0.02 -0.03 -0.04 10.20 9.56 3dxfB1 TRP 288 HE3 -0.09 0.09 -0.26 -0.04 7.59 7.28 3dxfB1 TRP 288 HZ2 -0.20 -0.00 -0.10 -0.04 7.44 7.09 3dxfB1 TRP 288 HZ3 0.30 0.06 -0.17 -0.04 7.13 7.28 3dxfB1 TRP 288 HH2 0.01 0.04 -0.20 -0.04 7.19 6.99 3dxfB1 LEU 289 H -0.02 0.66 -0.13 -0.55 8.37 8.33 3dxfB1 LEU 289 HA -0.19 0.01 0.31 -0.75 4.35 3.73 3dxfB1 LEU 289 HB2 -0.34 0.10 0.05 -0.04 1.64 1.41 3dxfB1 LEU 289 HB3 -0.17 0.00 -0.10 -0.04 1.64 1.33 3dxfB1 LEU 289 HG 0.21 -0.02 -0.06 -0.04 1.64 1.73 3dxfB1 LEU 289 HD13 0.02 -0.00 -0.30 -0.04 0.93 0.60 3dxfB1 LEU 289 HD23 0.28 -0.01 -0.10 -0.04 0.89 1.03 3dxfB1 GLU 290 H -0.47 0.40 -0.28 -0.55 8.60 7.71 3dxfB1 GLU 290 HA -0.18 0.07 0.47 -0.75 4.29 3.89 3dxfB1 GLU 290 HB2 -0.28 0.11 0.13 -0.04 2.09 2.01 3dxfB1 GLU 290 HB3 -0.11 0.06 0.08 -0.04 1.99 1.97 3dxfB1 GLU 290 HG2 -0.01 0.02 -0.04 -0.04 2.34 2.27 3dxfB1 GLU 290 HG3 0.14 0.01 0.04 -0.04 2.34 2.49 3dxfB1 GLN 291 H -0.18 0.37 -0.15 -0.55 8.47 7.96 3dxfB1 GLN 291 HA -0.18 0.10 0.60 -0.75 4.36 4.12 3dxfB1 GLN 291 HB2 -0.11 0.04 0.14 -0.04 2.15 2.18 3dxfB1 GLN 291 HB3 -0.34 -0.04 0.00 -0.04 2.02 1.60 3dxfB1 GLN 291 HG2 -0.11 0.00 0.04 -0.04 2.40 2.29 3dxfB1 GLN 291 HG3 -0.07 -0.01 0.00 -0.04 2.39 2.27 3dxfB1 GLN 291 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 3dxfB1 GLN 291 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 3dxfB1 HIS 292 H -0.36 0.24 -0.33 -0.55 8.41 7.42 3dxfB1 HIS 292 HA -0.32 0.24 0.79 -0.75 4.63 4.59 3dxfB1 HIS 292 HB2 -1.76 0.11 0.02 -0.04 3.26 1.60 3dxfB1 HIS 292 HB3 -0.87 -0.13 0.10 -0.04 3.20 2.26 3dxfB1 HIS 292 HD2 -0.83 0.08 -0.01 -0.04 6.97 6.16 3dxfB1 HIS 292 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.66 3dxfB1 LYS 293 H -0.13 0.32 -0.27 -0.55 8.42 7.78 3dxfB1 LYS 293 HA 0.16 -0.09 0.70 -0.75 4.32 4.34 3dxfB1 LYS 293 HB2 0.01 -0.01 0.04 -0.04 1.87 1.87 3dxfB1 LYS 293 HB3 -0.00 0.05 0.02 -0.04 1.79 1.82 3dxfB1 LYS 293 HG2 -0.06 0.19 0.05 -0.04 1.46 1.60 3dxfB1 LYS 293 HG3 -0.03 -0.08 -0.08 -0.04 1.46 1.23 3dxfB1 LYS 293 HD2 -0.00 -0.07 0.04 -0.04 1.69 1.61 3dxfB1 LYS 293 HD3 0.03 0.29 0.13 -0.04 1.68 2.09 3dxfB1 LYS 293 HE2 -0.01 0.32 0.18 -0.04 2.99 3.45 3dxfB1 LYS 293 HE3 -0.00 -0.09 0.06 -0.04 2.99 2.91 3dxfB1 GLY 294 H 0.12 0.05 0.10 -0.55 8.43 8.16 3dxfB1 GLY 294 HA2 0.03 0.02 0.33 -0.51 4.01 3.88 3dxfB1 GLY 294 HA3 -0.01 0.26 0.74 -0.51 4.01 4.48 3dxfB1 ASP 295 H 0.00 0.35 -0.49 -0.55 8.40 7.72 3dxfB1 ASP 295 HA -0.03 0.11 0.61 -0.75 4.63 4.56 3dxfB1 ASP 295 HB2 -0.19 0.12 0.05 -0.04 2.71 2.66 3dxfB1 ASP 295 HB3 -0.10 -0.06 0.04 -0.04 2.70 2.53 3dxfB1 PHE 296 H 0.21 -0.02 -0.11 -0.55 8.34 7.87 3dxfB1 PHE 296 HA 0.03 0.18 0.40 -0.75 4.62 4.48 3dxfB1 PHE 296 HB2 -0.03 -0.07 0.08 -0.04 3.15 3.09 3dxfB1 PHE 296 HB3 -0.04 0.06 0.04 -0.04 3.06 3.07 3dxfB1 PHE 296 HD2 -0.00 0.04 0.03 -0.04 7.28 7.31 3dxfB1 PHE 296 HE2 0.09 0.08 -0.20 -0.04 7.38 7.31 3dxfB1 PHE 296 HZ 0.36 -0.09 -0.17 -0.04 7.32 7.38