============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 9 0.900 -4.366 6.386 11.817 -99.200 -91.000 PHE 18 1.000 -14.089 10.814 -8.292 -99.200 -91.000 HIS 22 0.900 -18.611 12.410 7.916 -99.200 -91.000 TRP 23 1.040 -11.686 11.463 6.964 -99.200 -91.000 TRP6 23 1.020 -10.911 9.301 6.515 -99.200 -91.000 HIS 25 0.900 -11.992 15.104 15.663 -99.200 -91.000 PHE 31 1.000 -2.530 10.538 16.499 -99.200 -91.000 TYR 38 0.840 -11.645 15.852 10.292 -99.200 -91.000 PHE 42 1.000 -11.049 20.725 3.334 -99.200 -91.000 TYR 51 0.840 3.145 18.350 7.209 -99.200 -91.000 PHE 52 1.000 4.252 8.270 4.016 -99.200 -91.000 TYR 54 0.840 -1.240 7.211 7.323 -99.200 -91.000 PHE 59 1.000 -13.262 2.327 -2.648 -99.200 -91.000 TYR 77 0.840 -2.364 25.688 -8.261 -99.200 -91.000 TRP 97 1.040 -17.572 -5.875 -5.356 -99.200 -91.000 TRP6 97 1.020 -16.393 -3.930 -4.816 -99.200 -91.000 PHE 98 1.000 -14.304 -8.485 1.427 -99.200 -91.000 TYR 102 0.840 -1.279 2.401 2.552 -99.200 -91.000 PHE 107 1.000 2.362 13.950 -1.836 -99.200 -91.000 TYR 127 0.840 -20.969 2.037 7.108 -99.200 -91.000 PHE 134 1.000 -5.764 2.836 7.477 -99.200 -91.000 PHE 135 1.000 -6.460 11.986 5.086 -99.200 -91.000 PHE 138 1.000 4.190 10.128 9.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qe3A1 ALA 23 HA -0.02 -0.04 0.18 -0.75 4.34 3.72 2qe3A1 ALA 23 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.39 2qe3A1 ASP 24 H -0.01 0.11 0.08 -0.55 8.40 8.03 2qe3A1 ASP 24 HA -0.01 0.15 0.86 -0.75 4.63 4.87 2qe3A1 ASP 24 HB2 -0.00 0.03 0.02 -0.04 2.71 2.71 2qe3A1 ASP 24 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.74 2qe3A1 GLY 25 H -0.00 0.10 0.01 -0.55 8.43 7.99 2qe3A1 GLY 25 HA2 0.01 -0.03 0.38 -0.51 4.01 3.86 2qe3A1 GLY 25 HA3 0.00 0.28 0.99 -0.51 4.01 4.77 2qe3A1 ASP 26 H 0.00 0.13 0.06 -0.55 8.40 8.04 2qe3A1 ASP 26 HA 0.02 0.07 0.30 -0.75 4.63 4.26 2qe3A1 ASP 26 HB2 0.01 0.06 0.14 -0.04 2.71 2.89 2qe3A1 ASP 26 HB3 0.01 -0.12 0.12 -0.04 2.70 2.67 2qe3A1 LYS 27 H 0.02 0.03 -0.01 -0.55 8.42 7.91 2qe3A1 LYS 27 HA 0.05 0.15 0.71 -0.75 4.32 4.47 2qe3A1 LYS 27 HB2 0.04 -0.02 0.08 -0.04 1.87 1.93 2qe3A1 LYS 27 HB3 0.06 0.10 0.01 -0.04 1.79 1.93 2qe3A1 LYS 27 HG2 0.01 0.04 0.02 -0.04 1.46 1.48 2qe3A1 LYS 27 HG3 0.01 -0.11 0.02 -0.04 1.46 1.34 2qe3A1 LYS 27 HD2 0.01 0.02 0.07 -0.04 1.69 1.75 2qe3A1 LYS 27 HD3 0.03 0.13 0.01 -0.04 1.68 1.81 2qe3A1 LYS 27 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 2qe3A1 LYS 27 HE3 0.00 0.00 0.02 -0.04 2.99 2.98 2qe3A1 PRO 28 HA 0.14 0.19 0.49 -0.51 4.44 4.75 2qe3A1 PRO 28 HB2 0.32 -0.11 -0.03 -0.04 2.28 2.42 2qe3A1 PRO 28 HB3 0.16 0.09 0.05 -0.04 2.02 2.27 2qe3A1 PRO 28 HG2 0.21 -0.04 0.05 -0.04 2.03 2.22 2qe3A1 PRO 28 HG3 0.12 0.21 0.13 -0.04 2.03 2.45 2qe3A1 PRO 28 HD2 0.08 0.01 0.23 -0.04 3.68 3.95 2qe3A1 PRO 28 HD3 0.07 0.16 0.31 -0.04 3.65 4.15 2qe3A1 ARG 29 H 0.18 0.38 0.27 -0.55 8.46 8.74 2qe3A1 ARG 29 HA 0.29 0.25 1.07 -0.75 4.34 5.19 2qe3A1 ARG 29 HB2 0.26 -0.03 -0.04 -0.04 1.90 2.04 2qe3A1 ARG 29 HB3 0.43 -0.02 -0.17 -0.04 1.80 2.01 2qe3A1 ARG 29 HG2 0.26 -0.02 -0.08 -0.04 1.67 1.79 2qe3A1 ARG 29 HG3 0.17 0.09 -0.69 -0.04 1.67 1.21 2qe3A1 ARG 29 HD2 0.06 -0.02 -0.13 -0.04 3.22 3.09 2qe3A1 ARG 29 HD3 0.07 -0.04 -0.12 -0.04 3.22 3.09 2qe3A1 ALA 30 H 0.10 0.60 0.36 -0.55 8.40 8.91 2qe3A1 ALA 30 HA -0.44 0.22 0.91 -0.75 4.34 4.27 2qe3A1 ALA 30 HB3 -0.19 -0.01 0.00 -0.04 1.41 1.17 2qe3A1 HIS 31 H -1.31 0.44 0.30 -0.55 8.41 7.30 2qe3A1 HIS 31 HA -0.37 0.14 0.99 -0.75 4.63 4.64 2qe3A1 HIS 31 HB2 -0.28 -0.03 0.01 -0.04 3.26 2.92 2qe3A1 HIS 31 HB3 -0.53 0.05 0.22 -0.04 3.20 2.89 2qe3A1 HIS 31 HD2 -0.02 0.02 -0.30 -0.04 6.97 6.63 2qe3A1 HIS 31 HE1 -0.26 -0.05 -0.15 -0.04 7.75 7.25 2qe3A1 LEU 32 H -0.71 0.88 0.40 -0.55 8.37 8.39 2qe3A1 LEU 32 HA -0.23 0.16 1.13 -0.75 4.35 4.65 2qe3A1 LEU 32 HB2 -0.89 -0.01 0.03 -0.04 1.64 0.73 2qe3A1 LEU 32 HB3 -0.25 0.08 -0.01 -0.04 1.64 1.42 2qe3A1 LEU 32 HG -0.68 -0.02 -0.13 -0.04 1.64 0.77 2qe3A1 LEU 32 HD13 -0.84 -0.02 -0.21 -0.04 0.93 -0.18 2qe3A1 LEU 32 HD23 -0.28 0.03 -0.22 -0.04 0.89 0.38 2qe3A1 THR 33 H 0.15 0.51 0.31 -0.55 8.28 8.69 2qe3A1 THR 33 HA 0.37 0.25 1.22 -0.75 4.39 5.47 2qe3A1 THR 33 HB 0.19 0.01 0.21 -0.04 4.32 4.68 2qe3A1 THR 33 HG23 0.15 -0.00 -0.18 -0.04 1.22 1.15 2qe3A1 VAL 34 H 0.22 0.36 0.34 -0.55 8.24 8.61 2qe3A1 VAL 34 HA -0.30 0.07 0.40 -0.75 4.13 3.55 2qe3A1 VAL 34 HB -0.05 0.07 0.16 -0.04 2.12 2.26 2qe3A1 VAL 34 HG13 -0.01 0.05 -0.05 -0.04 0.97 0.92 2qe3A1 VAL 34 HG23 -0.31 0.03 0.08 -0.04 0.95 0.71 2qe3A1 VAL 35 H -0.27 0.32 0.27 -0.55 8.24 8.00 2qe3A1 VAL 35 HA 0.01 0.20 0.49 -0.75 4.13 4.08 2qe3A1 VAL 35 HB 0.00 -0.06 0.10 -0.04 2.12 2.13 2qe3A1 VAL 35 HG13 0.06 -0.00 -0.06 -0.04 0.97 0.92 2qe3A1 VAL 35 HG23 -0.09 0.03 -0.28 -0.04 0.95 0.57 2qe3A1 ARG 36 H -0.04 0.11 0.10 -0.55 8.46 8.08 2qe3A1 ARG 36 HA -0.57 0.02 0.46 -0.75 4.34 3.49 2qe3A1 ARG 36 HB2 -0.15 -0.01 0.13 -0.04 1.90 1.82 2qe3A1 ARG 36 HB3 -0.13 -0.03 0.13 -0.04 1.80 1.73 2qe3A1 ARG 36 HG2 -0.29 0.09 -0.14 -0.04 1.67 1.29 2qe3A1 ARG 36 HG3 -0.78 0.01 0.03 -0.04 1.67 0.88 2qe3A1 ARG 36 HD2 -0.11 -0.02 0.00 -0.04 3.22 3.06 2qe3A1 ARG 36 HD3 -0.09 -0.03 -0.00 -0.04 3.22 3.05 2qe3A1 GLN 37 H -0.36 0.13 0.26 -0.55 8.47 7.95 2qe3A1 GLN 37 HA -0.34 0.03 0.62 -0.75 4.36 3.92 2qe3A1 GLN 37 HB2 -0.20 -0.04 0.11 -0.04 2.15 1.99 2qe3A1 GLN 37 HB3 -0.17 0.13 0.04 -0.04 2.02 1.98 2qe3A1 GLN 37 HG2 -0.31 0.03 0.17 -0.04 2.40 2.25 2qe3A1 GLN 37 HG3 -0.25 -0.02 0.08 -0.04 2.39 2.16 2qe3A1 GLN 37 HE21 -0.99 0.25 0.08 -0.04 6.97 6.27 2qe3A1 GLN 37 HE22 -0.54 0.35 0.06 -0.04 7.69 7.53 2qe3A1 THR 38 H 0.31 0.10 0.18 -0.55 8.28 8.32 2qe3A1 THR 38 HA -0.04 0.17 0.71 -0.75 4.39 4.48 2qe3A1 THR 38 HB -0.02 0.01 0.09 -0.04 4.32 4.36 2qe3A1 THR 38 HG23 0.02 0.02 0.01 -0.04 1.22 1.23 2qe3A1 PRO 39 HA -0.02 0.11 0.32 -0.51 4.44 4.34 2qe3A1 PRO 39 HB2 -0.02 0.04 0.05 -0.04 2.28 2.31 2qe3A1 PRO 39 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 2qe3A1 PRO 39 HG2 -0.02 0.02 0.04 -0.04 2.03 2.03 2qe3A1 PRO 39 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 2qe3A1 PRO 39 HD2 -0.03 0.07 0.20 -0.04 3.68 3.88 2qe3A1 PRO 39 HD3 -0.03 0.14 0.09 -0.04 3.65 3.80 2qe3A1 PHE 47 HA 0.00 -0.02 0.23 -0.75 4.62 4.08 2qe3A1 PHE 47 HB2 0.00 -0.07 -0.03 -0.04 3.15 3.01 2qe3A1 PHE 47 HB3 0.01 0.02 -0.27 -0.04 3.06 2.77 2qe3A1 PHE 47 HD2 0.00 -0.02 -0.14 -0.04 7.28 7.08 2qe3A1 PHE 47 HE2 -0.00 -0.03 -0.12 -0.04 7.38 7.19 2qe3A1 PHE 47 HZ -0.01 -0.05 -0.08 -0.04 7.32 7.14 2qe3A1 PRO 48 HA 0.03 0.01 0.04 -0.51 4.44 4.01 2qe3A1 PRO 48 HB2 -0.04 0.02 0.02 -0.04 2.28 2.25 2qe3A1 PRO 48 HB3 -0.01 0.02 0.43 -0.04 2.02 2.42 2qe3A1 PRO 48 HG2 -0.10 0.02 0.07 -0.04 2.03 1.97 2qe3A1 PRO 48 HG3 -0.05 -0.13 0.08 -0.04 2.03 1.89 2qe3A1 PRO 48 HD2 -0.03 0.21 0.19 -0.04 3.68 4.01 2qe3A1 PRO 48 HD3 0.05 0.09 0.17 -0.04 3.65 3.91 2qe3A1 ALA 49 H 0.01 0.08 0.10 -0.55 8.40 8.04 2qe3A1 ALA 49 HA 0.01 0.31 1.13 -0.75 4.34 5.04 2qe3A1 ALA 49 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 2qe3A1 LEU 50 H -0.01 0.36 0.25 -0.55 8.37 8.42 2qe3A1 LEU 50 HA -0.25 0.04 0.63 -0.75 4.35 4.02 2qe3A1 LEU 50 HB2 -0.31 -0.04 -0.01 -0.04 1.64 1.23 2qe3A1 LEU 50 HB3 -0.96 0.09 0.05 -0.04 1.64 0.78 2qe3A1 LEU 50 HG -0.14 0.01 -0.03 -0.04 1.64 1.44 2qe3A1 LEU 50 HD13 -0.34 -0.01 -0.08 -0.04 0.93 0.46 2qe3A1 LEU 50 HD23 -0.28 0.00 -0.04 -0.04 0.89 0.53 2qe3A1 HIS 51 H -0.59 0.11 0.19 -0.55 8.41 7.58 2qe3A1 HIS 51 HA 0.08 0.24 0.78 -0.75 4.63 4.97 2qe3A1 HIS 51 HB2 0.11 -0.11 0.13 -0.04 3.26 3.34 2qe3A1 HIS 51 HB3 -0.03 0.08 0.03 -0.04 3.20 3.23 2qe3A1 HIS 51 HD2 -0.11 0.11 0.05 -0.04 6.97 6.97 2qe3A1 HIS 51 HE1 -0.07 0.08 -0.09 -0.04 7.75 7.63 2qe3A1 TRP 52 H 0.51 0.15 0.09 -0.55 7.97 8.17 2qe3A1 TRP 52 HA -0.02 0.17 0.80 -0.75 4.62 4.82 2qe3A1 TRP 52 HB2 -0.72 -0.08 -0.16 -0.04 3.23 2.23 2qe3A1 TRP 52 HB3 -0.23 0.21 -0.12 -0.04 3.23 3.04 2qe3A1 TRP 52 HD1 0.16 -0.03 -0.18 -0.04 7.22 7.13 2qe3A1 TRP 52 HE1 -0.05 0.07 -0.13 -0.04 10.20 10.05 2qe3A1 TRP 52 HE3 -0.05 0.14 -0.56 -0.04 7.59 7.08 2qe3A1 TRP 52 HZ2 -0.24 -0.05 -0.15 -0.04 7.44 6.96 2qe3A1 TRP 52 HZ3 0.02 0.01 -0.26 -0.04 7.13 6.85 2qe3A1 TRP 52 HH2 -0.10 0.06 -0.24 -0.04 7.19 6.87 2qe3A1 GLU 53 H 0.18 0.48 0.20 -0.55 8.60 8.92 2qe3A1 GLU 53 HA 0.23 0.03 0.80 -0.75 4.29 4.60 2qe3A1 GLU 53 HB2 0.11 0.08 0.06 -0.04 2.09 2.29 2qe3A1 GLU 53 HB3 0.14 0.03 0.03 -0.04 1.99 2.15 2qe3A1 GLU 53 HG2 0.08 0.05 -0.01 -0.04 2.34 2.42 2qe3A1 GLU 53 HG3 0.08 0.05 -0.06 -0.04 2.34 2.37 2qe3A1 HIS 54 H 0.11 -0.15 0.21 -0.55 8.41 8.04 2qe3A1 HIS 54 HA -0.05 0.18 0.70 -0.75 4.63 4.71 2qe3A1 HIS 54 HB2 -0.03 0.03 -0.06 -0.04 3.26 3.16 2qe3A1 HIS 54 HB3 -0.10 0.06 -0.46 -0.04 3.20 2.65 2qe3A1 HIS 54 HD2 0.14 -0.02 -0.05 -0.04 6.97 7.00 2qe3A1 HIS 54 HE1 0.13 -0.01 0.01 -0.04 7.75 7.83 2qe3A1 GLU 55 H -0.11 -0.31 0.20 -0.55 8.60 7.83 2qe3A1 GLU 55 HA -0.03 0.32 0.72 -0.75 4.29 4.54 2qe3A1 GLU 55 HB2 -0.09 0.03 0.05 -0.04 2.09 2.03 2qe3A1 GLU 55 HB3 -0.30 0.07 -0.04 -0.04 1.99 1.69 2qe3A1 GLU 55 HG2 -0.63 -0.11 -0.01 -0.04 2.34 1.56 2qe3A1 GLU 55 HG3 -0.13 -0.04 0.04 -0.04 2.34 2.16 2qe3A1 LEU 56 H -0.02 -0.24 0.19 -0.55 8.37 7.76 2qe3A1 LEU 56 HA 0.02 0.19 0.65 -0.75 4.35 4.45 2qe3A1 LEU 56 HB2 0.04 -0.06 0.10 -0.04 1.64 1.68 2qe3A1 LEU 56 HB3 0.03 0.02 0.10 -0.04 1.64 1.75 2qe3A1 LEU 56 HG -0.01 -0.08 0.04 -0.04 1.64 1.56 2qe3A1 LEU 56 HD13 0.04 0.01 0.05 -0.04 0.93 0.98 2qe3A1 LEU 56 HD23 0.01 0.03 0.03 -0.04 0.89 0.92 2qe3A1 GLY 57 H 0.03 0.10 0.17 -0.55 8.43 8.18 2qe3A1 GLY 57 HA2 0.04 0.03 0.37 -0.51 4.01 3.94 2qe3A1 GLY 57 HA3 0.06 -0.05 0.48 -0.51 4.01 3.99 2qe3A1 LEU 58 H 0.09 0.05 0.17 -0.55 8.37 8.13 2qe3A1 LEU 58 HA 0.10 0.19 0.62 -0.75 4.35 4.51 2qe3A1 LEU 58 HB2 0.14 0.00 -0.04 -0.04 1.64 1.70 2qe3A1 LEU 58 HB3 0.11 0.02 0.06 -0.04 1.64 1.79 2qe3A1 LEU 58 HG 0.06 -0.10 -0.02 -0.04 1.64 1.54 2qe3A1 LEU 58 HD13 0.04 0.00 -0.07 -0.04 0.93 0.86 2qe3A1 LEU 58 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 2qe3A1 ALA 59 H 0.11 0.25 -0.18 -0.55 8.40 8.03 2qe3A1 ALA 59 HA 0.11 0.25 0.61 -0.75 4.34 4.55 2qe3A1 ALA 59 HB3 0.03 -0.09 0.00 -0.04 1.41 1.32 2qe3A1 PHE 60 H -0.27 0.50 0.36 -0.55 8.34 8.37 2qe3A1 PHE 60 HA 0.02 0.19 0.50 -0.75 4.62 4.58 2qe3A1 PHE 60 HB2 0.03 -0.02 0.09 -0.04 3.15 3.20 2qe3A1 PHE 60 HB3 0.03 0.22 -0.42 -0.04 3.06 2.86 2qe3A1 PHE 60 HD2 0.05 0.11 -0.40 -0.04 7.28 7.00 2qe3A1 PHE 60 HE2 0.03 0.04 -0.28 -0.04 7.38 7.13 2qe3A1 PHE 60 HZ 0.05 -0.00 -0.21 -0.04 7.32 7.12 2qe3A1 THR 61 H 0.24 0.26 0.31 -0.55 8.28 8.54 2qe3A1 THR 61 HA 0.14 0.23 0.89 -0.75 4.39 4.89 2qe3A1 THR 61 HB 0.12 0.02 0.05 -0.04 4.32 4.47 2qe3A1 THR 61 HG23 0.07 -0.02 -0.13 -0.04 1.22 1.10 2qe3A1 LYS 62 H 0.23 0.57 0.37 -0.55 8.42 9.03 2qe3A1 LYS 62 HA 0.12 0.10 0.80 -0.75 4.32 4.59 2qe3A1 LYS 62 HB2 0.05 -0.10 0.15 -0.04 1.87 1.93 2qe3A1 LYS 62 HB3 0.09 0.11 -0.20 -0.04 1.79 1.75 2qe3A1 LYS 62 HG2 0.30 0.11 -0.05 -0.04 1.46 1.78 2qe3A1 LYS 62 HG3 0.09 0.04 -0.14 -0.04 1.46 1.41 2qe3A1 LYS 62 HD2 -0.40 0.01 -0.14 -0.04 1.69 1.11 2qe3A1 LYS 62 HD3 -0.17 0.01 -0.11 -0.04 1.68 1.37 2qe3A1 LYS 62 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.85 2qe3A1 LYS 62 HE3 -0.08 -0.02 -0.01 -0.04 2.99 2.85 2qe3A1 ASN 63 H 0.06 0.15 0.16 -0.55 8.53 8.36 2qe3A1 ASN 63 HA 0.05 0.03 0.37 -0.75 4.76 4.46 2qe3A1 ASN 63 HB2 0.09 0.07 -0.40 -0.04 2.88 2.60 2qe3A1 ASN 63 HB3 0.06 0.20 -0.07 -0.04 2.79 2.94 2qe3A1 ASN 63 HD21 0.02 -0.09 -0.06 -0.04 7.03 6.87 2qe3A1 ASN 63 HD22 0.06 0.74 -0.28 -0.04 7.74 8.22 2qe3A1 ARG 64 H 0.07 0.07 -0.21 -0.55 8.46 7.84 2qe3A1 ARG 64 HA 0.05 -0.00 0.19 -0.75 4.34 3.82 2qe3A1 ARG 64 HB2 0.06 0.30 -0.72 -0.04 1.90 1.50 2qe3A1 ARG 64 HB3 0.05 0.01 0.12 -0.04 1.80 1.94 2qe3A1 ARG 64 HG2 0.04 0.01 0.01 -0.04 1.67 1.68 2qe3A1 ARG 64 HG3 0.04 -0.06 -0.04 -0.04 1.67 1.57 2qe3A1 ARG 64 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 2qe3A1 ARG 64 HD3 0.04 -0.06 -0.10 -0.04 3.22 3.05 2qe3A1 MET 65 H 0.09 0.04 -0.40 -0.55 8.47 7.65 2qe3A1 MET 65 HA 0.04 0.19 0.58 -0.75 4.52 4.58 2qe3A1 MET 65 HB2 0.10 -0.03 0.12 -0.04 2.15 2.29 2qe3A1 MET 65 HB3 0.04 -0.04 -0.11 -0.04 2.03 1.89 2qe3A1 MET 65 HG2 0.11 0.06 -0.06 -0.04 2.63 2.69 2qe3A1 MET 65 HG3 0.10 -0.11 -0.17 -0.04 2.56 2.34 2qe3A1 MET 65 HE3 0.02 0.01 -0.32 -0.04 2.10 1.77 2qe3A1 ASN 66 H 0.02 0.48 0.27 -0.55 8.53 8.77 2qe3A1 ASN 66 HA 0.07 0.20 1.05 -0.75 4.76 5.33 2qe3A1 ASN 66 HB2 0.03 0.08 -0.10 -0.04 2.88 2.84 2qe3A1 ASN 66 HB3 0.02 -0.04 0.08 -0.04 2.79 2.81 2qe3A1 ASN 66 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.90 2qe3A1 ASN 66 HD22 0.02 0.02 -0.08 -0.04 7.74 7.66 2qe3A1 TYR 67 H 0.13 0.20 0.06 -0.55 8.29 8.12 2qe3A1 TYR 67 HA -0.02 0.54 1.32 -0.75 4.56 5.65 2qe3A1 TYR 67 HB2 -0.07 0.01 -0.04 -0.04 3.06 2.92 2qe3A1 TYR 67 HB3 -0.20 -0.04 0.13 -0.04 2.98 2.82 2qe3A1 TYR 67 HD2 -0.31 0.10 -0.20 -0.04 7.15 6.69 2qe3A1 TYR 67 HE2 0.13 0.09 -0.22 -0.04 6.85 6.80 2qe3A1 THR 68 H -0.21 0.69 0.14 -0.55 8.28 8.35 2qe3A1 THR 68 HA -0.57 0.07 0.76 -0.75 4.39 3.90 2qe3A1 THR 68 HB -0.13 0.08 -0.21 -0.04 4.32 4.02 2qe3A1 THR 68 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.01 2qe3A1 ASN 69 H -0.31 0.16 0.14 -0.55 8.53 7.98 2qe3A1 ASN 69 HA -0.18 0.04 0.32 -0.75 4.76 4.19 2qe3A1 ASN 69 HB2 -0.05 -0.04 -0.16 -0.04 2.88 2.58 2qe3A1 ASN 69 HB3 0.05 0.23 -0.07 -0.04 2.79 2.97 2qe3A1 ASN 69 HD21 0.05 0.01 -0.01 -0.04 7.03 7.04 2qe3A1 ASN 69 HD22 0.09 0.00 -0.04 -0.04 7.74 7.75 2qe3A1 LYS 70 H -0.41 0.00 -0.14 -0.55 8.42 7.32 2qe3A1 LYS 70 HA 0.36 -0.07 0.30 -0.75 4.32 4.16 2qe3A1 LYS 70 HB2 -0.39 0.31 0.04 -0.04 1.87 1.78 2qe3A1 LYS 70 HB3 -0.07 0.06 0.22 -0.04 1.79 1.95 2qe3A1 LYS 70 HG2 0.14 0.09 -0.11 -0.04 1.46 1.54 2qe3A1 LYS 70 HG3 -0.00 -0.18 -0.16 -0.04 1.46 1.07 2qe3A1 LYS 70 HD2 -0.13 0.02 -0.11 -0.04 1.69 1.42 2qe3A1 LYS 70 HD3 -0.01 0.20 -0.27 -0.04 1.68 1.55 2qe3A1 LYS 70 HE2 0.01 0.02 -0.08 -0.04 2.99 2.90 2qe3A1 LYS 70 HE3 -0.07 -0.11 -0.12 -0.04 2.99 2.65 2qe3A1 PHE 71 H -0.17 0.20 -0.66 -0.55 8.34 7.16 2qe3A1 PHE 71 HA 0.16 0.46 1.40 -0.75 4.62 5.88 2qe3A1 PHE 71 HB2 -0.03 0.08 -0.08 -0.04 3.15 3.08 2qe3A1 PHE 71 HB3 0.01 -0.06 -0.17 -0.04 3.06 2.79 2qe3A1 PHE 71 HD2 0.00 0.06 -0.25 -0.04 7.28 7.05 2qe3A1 PHE 71 HE2 0.00 -0.05 -0.13 -0.04 7.38 7.15 2qe3A1 PHE 71 HZ 0.00 -0.03 -0.10 -0.04 7.32 7.14 2qe3A1 LEU 72 H 0.30 0.86 0.44 -0.55 8.37 9.42 2qe3A1 LEU 72 HA 0.12 0.24 1.01 -0.75 4.35 4.96 2qe3A1 LEU 72 HB2 -0.01 0.04 0.06 -0.04 1.64 1.70 2qe3A1 LEU 72 HB3 -0.07 -0.07 0.02 -0.04 1.64 1.47 2qe3A1 LEU 72 HG -0.13 -0.01 -0.15 -0.04 1.64 1.32 2qe3A1 LEU 72 HD13 -0.07 0.05 -0.14 -0.04 0.93 0.73 2qe3A1 LEU 72 HD23 -0.52 -0.01 -0.15 -0.04 0.89 0.17 2qe3A1 LEU 73 H 0.03 0.78 0.36 -0.55 8.37 9.00 2qe3A1 LEU 73 HA -0.06 0.28 1.01 -0.75 4.35 4.82 2qe3A1 LEU 73 HB2 0.02 0.04 0.04 -0.04 1.64 1.69 2qe3A1 LEU 73 HB3 0.00 -0.12 0.22 -0.04 1.64 1.70 2qe3A1 LEU 73 HG -0.06 0.13 -0.05 -0.04 1.64 1.62 2qe3A1 LEU 73 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2qe3A1 LEU 73 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 2qe3A1 ILE 74 H -0.10 0.65 0.20 -0.55 8.25 8.45 2qe3A1 ILE 74 HA -0.11 0.10 0.44 -0.75 4.18 3.85 2qe3A1 ILE 74 HB -0.09 -0.10 0.24 -0.04 1.89 1.89 2qe3A1 ILE 74 HG12 -0.18 0.18 -0.03 -0.04 1.49 1.42 2qe3A1 ILE 74 HG13 -0.23 -0.08 -0.11 -0.04 1.21 0.74 2qe3A1 ILE 74 HG23 -0.12 -0.10 -0.25 -0.04 0.93 0.43 2qe3A1 ILE 74 HD13 -0.64 -0.01 -0.18 -0.04 0.88 0.02 2qe3A1 PRO 75 HA 0.03 0.14 0.89 -0.51 4.44 4.98 2qe3A1 PRO 75 HB2 0.06 -0.06 0.13 -0.04 2.28 2.37 2qe3A1 PRO 75 HB3 0.04 0.30 0.17 -0.04 2.02 2.50 2qe3A1 PRO 75 HG2 0.12 -0.00 -0.06 -0.04 2.03 2.04 2qe3A1 PRO 75 HG3 0.08 0.07 -0.20 -0.04 2.03 1.94 2qe3A1 PRO 75 HD2 0.07 0.02 0.18 -0.04 3.68 3.91 2qe3A1 PRO 75 HD3 0.02 0.30 0.33 -0.04 3.65 4.26 2qe3A1 GLU 76 H 0.13 0.25 -0.24 -0.55 8.60 8.19 2qe3A1 GLU 76 HA 0.07 0.08 0.78 -0.75 4.29 4.47 2qe3A1 GLU 76 HB2 0.08 0.12 -0.12 -0.04 2.09 2.13 2qe3A1 GLU 76 HB3 0.16 -0.05 -0.08 -0.04 1.99 1.97 2qe3A1 GLU 76 HG2 0.06 0.10 -0.35 -0.04 2.34 2.10 2qe3A1 GLU 76 HG3 0.05 -0.05 0.05 -0.04 2.34 2.35 2qe3A1 SER 77 H 0.07 0.12 0.19 -0.55 8.46 8.28 2qe3A1 SER 77 HA 0.13 0.31 0.58 -0.75 4.49 4.75 2qe3A1 SER 77 HB2 0.05 0.03 0.17 -0.04 3.95 4.16 2qe3A1 SER 77 HB3 0.06 0.08 0.16 -0.04 3.93 4.20 2qe3A1 GLY 78 H 0.18 0.53 0.41 -0.55 8.43 9.00 2qe3A1 GLY 78 HA2 0.02 -0.01 0.29 -0.51 4.01 3.80 2qe3A1 GLY 78 HA3 -0.07 0.15 0.51 -0.51 4.01 4.09 2qe3A1 ASP 79 H -0.07 0.21 0.19 -0.55 8.40 8.18 2qe3A1 ASP 79 HA 0.10 0.27 1.26 -0.75 4.63 5.50 2qe3A1 ASP 79 HB2 -0.00 0.00 0.16 -0.04 2.71 2.83 2qe3A1 ASP 79 HB3 0.03 0.02 -0.02 -0.04 2.70 2.70 2qe3A1 TYR 80 H 0.27 0.83 0.48 -0.55 8.29 9.32 2qe3A1 TYR 80 HA 0.04 0.19 1.16 -0.75 4.56 5.20 2qe3A1 TYR 80 HB2 0.03 -0.06 0.01 -0.04 3.06 3.00 2qe3A1 TYR 80 HB3 -0.05 0.07 -0.07 -0.04 2.98 2.89 2qe3A1 TYR 80 HD2 0.03 0.00 -0.37 -0.04 7.15 6.77 2qe3A1 TYR 80 HE2 0.04 0.06 -0.12 -0.04 6.85 6.79 2qe3A1 PHE 81 H -0.10 0.58 0.36 -0.55 8.34 8.63 2qe3A1 PHE 81 HA -0.07 0.22 1.07 -0.75 4.62 5.08 2qe3A1 PHE 81 HB2 -0.16 -0.04 -0.02 -0.04 3.15 2.90 2qe3A1 PHE 81 HB3 -1.07 -0.03 0.06 -0.04 3.06 1.98 2qe3A1 PHE 81 HD2 -0.09 -0.06 -0.32 -0.04 7.28 6.76 2qe3A1 PHE 81 HE2 0.12 -0.01 -0.21 -0.04 7.38 7.23 2qe3A1 PHE 81 HZ 0.15 0.02 -0.15 -0.04 7.32 7.31 2qe3A1 ILE 82 H -0.88 0.76 0.40 -0.55 8.25 7.97 2qe3A1 ILE 82 HA -0.23 0.28 1.11 -0.75 4.18 4.59 2qe3A1 ILE 82 HB 0.04 0.08 0.06 -0.04 1.89 2.03 2qe3A1 ILE 82 HG12 -0.07 -0.04 -0.15 -0.04 1.49 1.20 2qe3A1 ILE 82 HG13 -0.15 0.09 -0.02 -0.04 1.21 1.09 2qe3A1 ILE 82 HG23 -0.04 -0.04 -0.25 -0.04 0.93 0.56 2qe3A1 ILE 82 HD13 0.00 0.02 -0.59 -0.04 0.88 0.27 2qe3A1 TYR 83 H -0.38 0.90 0.49 -0.55 8.29 8.75 2qe3A1 TYR 83 HA -0.14 0.09 0.65 -0.75 4.56 4.40 2qe3A1 TYR 83 HB2 -0.02 0.09 0.11 -0.04 3.06 3.20 2qe3A1 TYR 83 HB3 0.16 -0.01 -0.02 -0.04 2.98 3.07 2qe3A1 TYR 83 HD2 0.37 -0.02 -0.39 -0.04 7.15 7.06 2qe3A1 TYR 83 HE2 0.39 0.01 -0.23 -0.04 6.85 6.98 2qe3A1 SER 84 H -0.10 0.60 0.37 -0.55 8.46 8.78 2qe3A1 SER 84 HA 0.31 0.10 0.48 -0.75 4.49 4.63 2qe3A1 SER 84 HB2 0.02 -0.00 0.25 -0.04 3.95 4.17 2qe3A1 SER 84 HB3 -0.10 -0.13 -0.00 -0.04 3.93 3.66 2qe3A1 GLN 85 H -0.25 0.30 0.20 -0.55 8.47 8.18 2qe3A1 GLN 85 HA -0.04 0.33 1.07 -0.75 4.36 4.97 2qe3A1 GLN 85 HB2 0.37 -0.05 0.03 -0.04 2.15 2.46 2qe3A1 GLN 85 HB3 -0.99 -0.04 0.05 -0.04 2.02 1.00 2qe3A1 GLN 85 HG2 -0.30 0.17 -0.29 -0.04 2.40 1.93 2qe3A1 GLN 85 HG3 -0.03 -0.06 -0.12 -0.04 2.39 2.13 2qe3A1 GLN 85 HE21 0.12 -0.03 0.00 -0.04 6.97 7.01 2qe3A1 GLN 85 HE22 -0.11 0.22 -0.05 -0.04 7.69 7.71 2qe3A1 VAL 86 H -0.08 0.54 0.32 -0.55 8.24 8.47 2qe3A1 VAL 86 HA -0.22 0.18 1.06 -0.75 4.13 4.39 2qe3A1 VAL 86 HB -0.34 -0.05 0.10 -0.04 2.12 1.79 2qe3A1 VAL 86 HG13 -0.84 -0.01 -0.29 -0.04 0.97 -0.21 2qe3A1 VAL 86 HG23 -0.12 0.01 -0.11 -0.04 0.95 0.69 2qe3A1 THR 87 H -0.22 0.19 0.11 -0.55 8.28 7.80 2qe3A1 THR 87 HA -0.04 0.15 1.28 -0.75 4.39 5.02 2qe3A1 THR 87 HB -0.13 -0.05 0.06 -0.04 4.32 4.17 2qe3A1 THR 87 HG23 -0.04 -0.04 -0.34 -0.04 1.22 0.76 2qe3A1 PHE 88 H 0.26 1.15 0.48 -0.55 8.34 9.68 2qe3A1 PHE 88 HA 0.01 0.23 1.03 -0.75 4.62 5.13 2qe3A1 PHE 88 HB2 0.35 -0.04 0.12 -0.04 3.15 3.54 2qe3A1 PHE 88 HB3 0.30 0.03 -0.09 -0.04 3.06 3.26 2qe3A1 PHE 88 HD2 0.09 0.07 -0.17 -0.04 7.28 7.23 2qe3A1 PHE 88 HE2 0.00 -0.02 -0.14 -0.04 7.38 7.18 2qe3A1 PHE 88 HZ -0.03 0.09 -0.09 -0.04 7.32 7.26 2qe3A1 ARG 89 H -0.07 0.86 0.34 -0.55 8.46 9.05 2qe3A1 ARG 89 HA -0.68 0.00 0.82 -0.75 4.34 3.73 2qe3A1 ARG 89 HB2 -0.14 0.11 0.10 -0.04 1.90 1.93 2qe3A1 ARG 89 HB3 -0.01 -0.09 -0.06 -0.04 1.80 1.59 2qe3A1 ARG 89 HG2 -0.15 0.00 -0.09 -0.04 1.67 1.40 2qe3A1 ARG 89 HG3 -0.19 0.00 -0.15 -0.04 1.67 1.29 2qe3A1 ARG 89 HD2 -0.13 0.04 -0.08 -0.04 3.22 3.01 2qe3A1 ARG 89 HD3 -0.20 -0.09 -0.09 -0.04 3.22 2.80 2qe3A1 GLY 90 H -1.47 0.66 0.18 -0.55 8.43 7.25 2qe3A1 GLY 90 HA2 -0.63 0.11 0.24 -0.51 4.01 3.23 2qe3A1 GLY 90 HA3 -1.02 0.01 0.21 -0.51 4.01 2.69 2qe3A1 LYS 106 HA 0.02 -0.05 0.15 -0.75 4.32 3.69 2qe3A1 LYS 106 HB2 0.06 -0.01 -0.05 -0.04 1.87 1.82 2qe3A1 LYS 106 HB3 0.03 -0.02 0.08 -0.04 1.79 1.84 2qe3A1 LYS 106 HG2 0.03 -0.01 0.04 -0.04 1.46 1.49 2qe3A1 LYS 106 HG3 0.07 -0.01 0.06 -0.04 1.46 1.54 2qe3A1 LYS 106 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 2qe3A1 LYS 106 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.65 2qe3A1 LYS 106 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 2qe3A1 LYS 106 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.97 2qe3A1 PRO 107 HA -0.00 0.18 0.57 -0.51 4.44 4.68 2qe3A1 PRO 107 HB2 -0.02 -0.03 -0.01 -0.04 2.28 2.17 2qe3A1 PRO 107 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 2qe3A1 PRO 107 HG2 0.03 -0.04 -0.15 -0.04 2.03 1.84 2qe3A1 PRO 107 HG3 0.21 0.01 -0.04 -0.04 2.03 2.17 2qe3A1 PRO 107 HD2 0.01 0.05 0.11 -0.04 3.68 3.81 2qe3A1 PRO 107 HD3 0.18 0.11 0.11 -0.04 3.65 4.01 2qe3A1 ASP 108 H -0.04 0.12 0.15 -0.55 8.40 8.08 2qe3A1 ASP 108 HA -0.07 0.20 0.52 -0.75 4.63 4.51 2qe3A1 ASP 108 HB2 -0.03 -0.00 0.16 -0.04 2.71 2.79 2qe3A1 ASP 108 HB3 -0.04 0.01 -0.03 -0.04 2.70 2.59 2qe3A1 SER 109 H -0.08 0.22 0.16 -0.55 8.46 8.21 2qe3A1 SER 109 HA -0.15 0.07 0.95 -0.75 4.49 4.61 2qe3A1 SER 109 HB2 -0.07 0.15 -0.05 -0.04 3.95 3.94 2qe3A1 SER 109 HB3 -0.06 -0.00 -0.29 -0.04 3.93 3.53 2qe3A1 ILE 110 H -0.20 0.60 0.27 -0.55 8.25 8.37 2qe3A1 ILE 110 HA -0.34 0.16 0.85 -0.75 4.18 4.09 2qe3A1 ILE 110 HB -1.31 -0.01 -0.03 -0.04 1.89 0.49 2qe3A1 ILE 110 HG12 -0.22 0.13 0.08 -0.04 1.49 1.44 2qe3A1 ILE 110 HG13 -0.16 -0.04 -0.12 -0.04 1.21 0.85 2qe3A1 ILE 110 HG23 -0.46 -0.00 -0.15 -0.04 0.93 0.28 2qe3A1 ILE 110 HD13 -0.07 0.01 -0.15 -0.04 0.88 0.63 2qe3A1 THR 111 H -0.26 0.12 0.20 -0.55 8.28 7.79 2qe3A1 THR 111 HA 0.03 0.40 1.24 -0.75 4.39 5.31 2qe3A1 THR 111 HB 0.06 -0.07 -0.06 -0.04 4.32 4.21 2qe3A1 THR 111 HG23 0.17 0.02 -0.22 -0.04 1.22 1.14 2qe3A1 VAL 112 H 0.11 0.78 0.41 -0.55 8.24 8.99 2qe3A1 VAL 112 HA 0.12 0.36 1.22 -0.75 4.13 5.07 2qe3A1 VAL 112 HB 0.07 -0.14 0.05 -0.04 2.12 2.06 2qe3A1 VAL 112 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 2qe3A1 VAL 112 HG23 0.19 -0.01 -0.09 -0.04 0.95 1.01 2qe3A1 VAL 113 H 0.07 0.88 0.36 -0.55 8.24 9.00 2qe3A1 VAL 113 HA 0.02 0.36 0.89 -0.75 4.13 4.64 2qe3A1 VAL 113 HB 0.08 -0.02 0.04 -0.04 2.12 2.18 2qe3A1 VAL 113 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 2qe3A1 VAL 113 HG23 0.13 0.00 -0.27 -0.04 0.95 0.78 2qe3A1 ILE 114 H -0.05 0.50 0.34 -0.55 8.25 8.49 2qe3A1 ILE 114 HA -0.15 0.33 1.13 -0.75 4.18 4.74 2qe3A1 ILE 114 HB -0.14 -0.11 0.02 -0.04 1.89 1.63 2qe3A1 ILE 114 HG12 -0.11 -0.05 -0.23 -0.04 1.49 1.06 2qe3A1 ILE 114 HG13 -0.07 -0.04 -0.04 -0.04 1.21 1.02 2qe3A1 ILE 114 HG23 -0.15 0.00 -0.13 -0.04 0.93 0.61 2qe3A1 ILE 114 HD13 -0.12 0.01 -0.19 -0.04 0.88 0.54 2qe3A1 THR 115 H -0.08 0.54 0.38 -0.55 8.28 8.58 2qe3A1 THR 115 HA -0.12 0.04 0.95 -0.75 4.39 4.51 2qe3A1 THR 115 HB -0.01 0.11 -0.06 -0.04 4.32 4.32 2qe3A1 THR 115 HG23 -0.00 0.01 -0.33 -0.04 1.22 0.86 2qe3A1 LYS 116 H -0.14 0.84 0.47 -0.55 8.42 9.03 2qe3A1 LYS 116 HA -0.11 0.37 1.01 -0.75 4.32 4.83 2qe3A1 LYS 116 HB2 -0.19 -0.03 0.00 -0.04 1.87 1.61 2qe3A1 LYS 116 HB3 -0.18 -0.02 0.13 -0.04 1.79 1.68 2qe3A1 LYS 116 HG2 -0.13 -0.07 -0.39 -0.04 1.46 0.83 2qe3A1 LYS 116 HG3 -0.12 0.04 -0.01 -0.04 1.46 1.32 2qe3A1 LYS 116 HD2 -0.08 -0.07 -0.03 -0.04 1.69 1.47 2qe3A1 LYS 116 HD3 -0.14 0.01 -0.05 -0.04 1.68 1.46 2qe3A1 LYS 116 HE2 -0.15 0.01 -0.06 -0.04 2.99 2.75 2qe3A1 LYS 116 HE3 -0.06 -0.05 -0.05 -0.04 2.99 2.79 2qe3A1 VAL 117 H -0.15 0.80 0.46 -0.55 8.24 8.80 2qe3A1 VAL 117 HA -0.11 0.16 0.97 -0.75 4.13 4.39 2qe3A1 VAL 117 HB -0.30 -0.00 0.06 -0.04 2.12 1.84 2qe3A1 VAL 117 HG13 -0.13 -0.00 -0.31 -0.04 0.97 0.49 2qe3A1 VAL 117 HG23 -0.04 0.00 -0.30 -0.04 0.95 0.58 2qe3A1 THR 118 H -0.05 0.30 0.15 -0.55 8.28 8.13 2qe3A1 THR 118 HA -0.07 0.24 0.85 -0.75 4.39 4.66 2qe3A1 THR 118 HB -0.03 0.06 0.00 -0.04 4.32 4.31 2qe3A1 THR 118 HG23 0.04 -0.01 0.00 -0.04 1.22 1.21 2qe3A1 ASP 119 H -0.03 0.20 0.12 -0.55 8.40 8.15 2qe3A1 ASP 119 HA -0.01 0.20 0.70 -0.75 4.63 4.76 2qe3A1 ASP 119 HB2 -0.02 -0.02 0.09 -0.04 2.71 2.72 2qe3A1 ASP 119 HB3 -0.01 0.04 0.04 -0.04 2.70 2.73 2qe3A1 SER 120 H 0.01 -0.01 -0.08 -0.55 8.46 7.83 2qe3A1 SER 120 HA -0.00 0.10 0.58 -0.75 4.49 4.42 2qe3A1 SER 120 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 2qe3A1 SER 120 HB3 0.04 -0.09 0.08 -0.04 3.93 3.92 2qe3A1 TYR 121 H 0.14 0.02 -0.27 -0.55 8.29 7.64 2qe3A1 TYR 121 HA -0.02 0.11 0.25 -0.75 4.56 4.14 2qe3A1 TYR 121 HB2 -0.03 -0.16 0.09 -0.04 3.06 2.92 2qe3A1 TYR 121 HB3 -0.03 0.26 0.08 -0.04 2.98 3.25 2qe3A1 TYR 121 HD2 -0.02 -0.08 0.06 -0.04 7.15 7.07 2qe3A1 TYR 121 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 2qe3A1 PRO 122 HA 0.04 0.09 0.04 -0.51 4.44 4.10 2qe3A1 PRO 122 HB2 0.02 0.00 0.07 -0.04 2.28 2.34 2qe3A1 PRO 122 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 2qe3A1 PRO 122 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 2qe3A1 PRO 122 HG3 0.01 -0.08 0.16 -0.04 2.03 2.08 2qe3A1 PRO 122 HD2 0.02 0.08 -0.29 -0.04 3.68 3.44 2qe3A1 PRO 122 HD3 0.03 0.24 -0.92 -0.04 3.65 2.96 2qe3A1 GLU 123 H 0.19 1.28 -0.04 -0.55 8.60 9.49 2qe3A1 GLU 123 HA 0.04 0.10 0.71 -0.75 4.29 4.39 2qe3A1 GLU 123 HB2 0.48 -0.01 0.15 -0.04 2.09 2.67 2qe3A1 GLU 123 HB3 0.07 0.03 -0.00 -0.04 1.99 2.05 2qe3A1 GLU 123 HG2 0.11 0.07 0.15 -0.04 2.34 2.63 2qe3A1 GLU 123 HG3 0.12 -0.07 0.07 -0.04 2.34 2.42 2qe3A1 PRO 124 HA -0.10 0.09 0.51 -0.51 4.44 4.43 2qe3A1 PRO 124 HB2 -0.04 0.01 -0.13 -0.04 2.28 2.08 2qe3A1 PRO 124 HB3 -0.02 0.02 -0.04 -0.04 2.02 1.94 2qe3A1 PRO 124 HG2 -0.05 -0.01 -0.08 -0.04 2.03 1.85 2qe3A1 PRO 124 HG3 -0.01 0.05 -0.01 -0.04 2.03 2.01 2qe3A1 PRO 124 HD2 -0.02 0.03 0.17 -0.04 3.68 3.81 2qe3A1 PRO 124 HD3 -0.00 0.21 0.20 -0.04 3.65 4.01 2qe3A1 THR 125 H -0.15 0.71 0.36 -0.55 8.28 8.66 2qe3A1 THR 125 HA -0.20 0.12 0.67 -0.75 4.39 4.23 2qe3A1 THR 125 HB -0.22 -0.06 0.13 -0.04 4.32 4.13 2qe3A1 THR 125 HG23 -0.21 -0.00 -0.08 -0.04 1.22 0.88 2qe3A1 GLN 126 H -0.11 0.21 0.15 -0.55 8.47 8.17 2qe3A1 GLN 126 HA -0.10 0.13 0.83 -0.75 4.36 4.46 2qe3A1 GLN 126 HB2 -0.06 -0.00 0.12 -0.04 2.15 2.17 2qe3A1 GLN 126 HB3 -0.05 0.00 -0.15 -0.04 2.02 1.78 2qe3A1 GLN 126 HG2 -0.05 0.03 -0.15 -0.04 2.40 2.18 2qe3A1 GLN 126 HG3 -0.07 0.02 -0.18 -0.04 2.39 2.11 2qe3A1 GLN 126 HE21 -0.04 -0.01 -0.10 -0.04 6.97 6.79 2qe3A1 GLN 126 HE22 -0.03 -0.01 -0.14 -0.04 7.69 7.47 2qe3A1 LEU 127 H -0.18 0.44 0.43 -0.55 8.37 8.51 2qe3A1 LEU 127 HA -0.18 0.14 0.69 -0.75 4.35 4.25 2qe3A1 LEU 127 HB2 -0.40 0.11 0.04 -0.04 1.64 1.35 2qe3A1 LEU 127 HB3 -1.22 -0.04 -0.09 -0.04 1.64 0.25 2qe3A1 LEU 127 HG -0.33 0.00 0.06 -0.04 1.64 1.33 2qe3A1 LEU 127 HD13 -0.69 -0.01 -0.16 -0.04 0.93 0.03 2qe3A1 LEU 127 HD23 -0.54 0.00 -0.15 -0.04 0.89 0.16 2qe3A1 LEU 128 H -0.08 0.44 0.26 -0.55 8.37 8.43 2qe3A1 LEU 128 HA 0.06 0.21 0.94 -0.75 4.35 4.81 2qe3A1 LEU 128 HB2 -0.03 -0.10 0.06 -0.04 1.64 1.53 2qe3A1 LEU 128 HB3 0.03 -0.01 -0.05 -0.04 1.64 1.58 2qe3A1 LEU 128 HG 0.07 -0.05 -0.39 -0.04 1.64 1.23 2qe3A1 LEU 128 HD13 0.09 -0.03 -0.19 -0.04 0.93 0.76 2qe3A1 LEU 128 HD23 0.24 0.11 0.07 -0.04 0.89 1.27 2qe3A1 MET 129 H 0.04 0.22 0.08 -0.55 8.47 8.26 2qe3A1 MET 129 HA 0.04 0.37 0.84 -0.75 4.52 5.01 2qe3A1 MET 129 HB2 0.03 0.02 -0.02 -0.04 2.15 2.14 2qe3A1 MET 129 HB3 0.03 -0.04 0.09 -0.04 2.03 2.06 2qe3A1 MET 129 HG2 0.05 -0.12 -0.67 -0.04 2.63 1.84 2qe3A1 MET 129 HG3 0.07 0.12 -0.18 -0.04 2.56 2.52 2qe3A1 MET 129 HE3 0.03 0.00 -0.13 -0.04 2.10 1.96 2qe3A1 GLY 130 H 0.05 0.30 0.10 -0.55 8.43 8.34 2qe3A1 GLY 130 HA2 0.06 0.17 0.94 -0.51 4.01 4.68 2qe3A1 GLY 130 HA3 0.08 -0.03 0.34 -0.51 4.01 3.88 2qe3A1 THR 131 H 0.04 0.27 0.13 -0.55 8.28 8.17 2qe3A1 THR 131 HA 0.02 0.31 0.96 -0.75 4.39 4.92 2qe3A1 THR 131 HB 0.05 -0.03 -0.16 -0.04 4.32 4.14 2qe3A1 THR 131 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 2qe3A1 LYS 132 H -0.04 0.74 0.32 -0.55 8.42 8.88 2qe3A1 LYS 132 HA -0.02 0.14 0.93 -0.75 4.32 4.62 2qe3A1 LYS 132 HB2 0.02 -0.02 -0.14 -0.04 1.87 1.68 2qe3A1 LYS 132 HB3 -0.05 -0.08 0.01 -0.04 1.79 1.63 2qe3A1 LYS 132 HG2 -0.06 0.28 -0.00 -0.04 1.46 1.63 2qe3A1 LYS 132 HG3 -0.01 -0.02 0.12 -0.04 1.46 1.50 2qe3A1 LYS 132 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 2qe3A1 LYS 132 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 2qe3A1 LYS 132 HE2 0.04 0.00 0.03 -0.04 2.99 3.02 2qe3A1 LYS 132 HE3 0.07 -0.05 -0.04 -0.04 2.99 2.92 2qe3A1 SER 133 H -0.06 0.12 0.19 -0.55 8.46 8.17 2qe3A1 SER 133 HA -0.11 0.00 0.87 -0.75 4.49 4.50 2qe3A1 SER 133 HB2 -0.08 0.00 0.04 -0.04 3.95 3.88 2qe3A1 SER 133 HB3 -0.08 0.13 0.17 -0.04 3.93 4.10 2qe3A1 VAL 134 H -0.19 0.64 0.21 -0.55 8.24 8.35 2qe3A1 VAL 134 HA -0.34 0.15 0.93 -0.75 4.13 4.12 2qe3A1 VAL 134 HB -0.54 0.13 -0.20 -0.04 2.12 1.46 2qe3A1 VAL 134 HG13 -1.31 -0.02 -0.16 -0.04 0.97 -0.55 2qe3A1 VAL 134 HG23 -0.32 0.03 -0.49 -0.04 0.95 0.14 2qe3A1 CYS 135 H -0.37 0.16 0.08 -0.55 8.50 7.82 2qe3A1 CYS 135 HA -0.16 0.15 0.75 -0.75 4.58 4.56 2qe3A1 CYS 135 HB2 -0.15 0.01 0.14 -0.04 2.97 2.93 2qe3A1 CYS 135 HB3 -0.11 -0.02 0.07 -0.04 2.97 2.86 2qe3A1 GLU 136 H -0.11 0.20 0.09 -0.55 8.60 8.23 2qe3A1 GLU 136 HA -0.13 0.08 -0.14 -0.75 4.29 3.35 2qe3A1 GLU 136 HB2 -0.03 -0.00 0.16 -0.04 2.09 2.18 2qe3A1 GLU 136 HB3 -0.09 0.14 -0.01 -0.04 1.99 1.99 2qe3A1 GLU 136 HG2 -0.05 -0.04 0.07 -0.04 2.34 2.28 2qe3A1 GLU 136 HG3 -0.05 0.04 0.05 -0.04 2.34 2.34 2qe3A1 VAL 137 H -0.06 0.74 0.35 -0.55 8.24 8.72 2qe3A1 VAL 137 HA 0.00 0.07 0.65 -0.75 4.13 4.10 2qe3A1 VAL 137 HB -0.02 0.06 0.20 -0.04 2.12 2.32 2qe3A1 VAL 137 HG13 -0.00 -0.00 -0.08 -0.04 0.97 0.84 2qe3A1 VAL 137 HG23 -0.03 -0.02 -0.11 -0.04 0.95 0.75 2qe3A1 GLY 138 H 0.03 0.24 0.03 -0.55 8.43 8.19 2qe3A1 GLY 138 HA2 0.04 0.06 0.38 -0.51 4.01 3.98 2qe3A1 GLY 138 HA3 0.09 -0.03 0.58 -0.51 4.01 4.14 2qe3A1 SER 139 H 0.07 0.16 0.01 -0.55 8.46 8.15 2qe3A1 SER 139 HA 0.18 0.12 -0.01 -0.75 4.49 4.03 2qe3A1 SER 139 HB2 0.38 0.00 -0.18 -0.04 3.95 4.11 2qe3A1 SER 139 HB3 0.12 0.09 -0.19 -0.04 3.93 3.91 2qe3A1 ASN 140 H 0.05 0.13 -0.03 -0.55 8.53 8.13 2qe3A1 ASN 140 HA -0.12 0.21 0.57 -0.75 4.76 4.66 2qe3A1 ASN 140 HB2 -0.01 0.02 0.10 -0.04 2.88 2.95 2qe3A1 ASN 140 HB3 0.00 -0.02 0.19 -0.04 2.79 2.92 2qe3A1 ASN 140 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.87 2qe3A1 ASN 140 HD22 -0.12 0.16 0.08 -0.04 7.74 7.82 2qe3A1 TRP 141 H -0.62 0.11 -0.08 -0.55 7.97 6.84 2qe3A1 TRP 141 HA -0.33 0.24 0.89 -0.75 4.62 4.66 2qe3A1 TRP 141 HB2 -0.13 0.01 0.05 -0.04 3.23 3.12 2qe3A1 TRP 141 HB3 -0.10 0.15 -0.10 -0.04 3.23 3.14 2qe3A1 TRP 141 HD1 -0.03 -0.05 -0.36 -0.04 7.22 6.74 2qe3A1 TRP 141 HE1 -0.01 0.11 -0.78 -0.04 10.20 9.49 2qe3A1 TRP 141 HE3 0.03 0.01 -0.42 -0.04 7.59 7.17 2qe3A1 TRP 141 HZ2 -0.02 0.06 -0.23 -0.04 7.44 7.21 2qe3A1 TRP 141 HZ3 0.13 0.02 -0.27 -0.04 7.13 6.96 2qe3A1 TRP 141 HH2 -0.03 0.01 -0.27 -0.04 7.19 6.87 2qe3A1 PHE 142 H -0.23 0.31 0.20 -0.55 8.34 8.08 2qe3A1 PHE 142 HA 0.20 0.12 0.45 -0.75 4.62 4.63 2qe3A1 PHE 142 HB2 0.04 0.03 -0.04 -0.04 3.15 3.14 2qe3A1 PHE 142 HB3 -0.12 -0.03 0.24 -0.04 3.06 3.10 2qe3A1 PHE 142 HD2 -0.01 0.03 -0.25 -0.04 7.28 7.02 2qe3A1 PHE 142 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 2qe3A1 PHE 142 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 2qe3A1 GLN 143 H 0.55 0.78 0.33 -0.55 8.47 9.58 2qe3A1 GLN 143 HA 0.28 0.00 0.89 -0.75 4.36 4.78 2qe3A1 GLN 143 HB2 0.41 -0.08 0.04 -0.04 2.15 2.48 2qe3A1 GLN 143 HB3 0.23 0.00 -0.01 -0.04 2.02 2.20 2qe3A1 GLN 143 HG2 0.21 0.00 -0.33 -0.04 2.40 2.24 2qe3A1 GLN 143 HG3 0.04 0.00 -0.08 -0.04 2.39 2.31 2qe3A1 GLN 143 HE21 0.05 -0.02 0.07 -0.04 6.97 7.03 2qe3A1 GLN 143 HE22 0.03 -0.04 0.05 -0.04 7.69 7.70 2qe3A1 PRO 144 HA 0.09 0.19 0.81 -0.51 4.44 5.02 2qe3A1 PRO 144 HB2 0.11 0.04 -0.08 -0.04 2.28 2.30 2qe3A1 PRO 144 HB3 0.08 0.05 0.08 -0.04 2.02 2.18 2qe3A1 PRO 144 HG2 0.12 0.04 0.10 -0.04 2.03 2.25 2qe3A1 PRO 144 HG3 0.12 0.06 0.06 -0.04 2.03 2.23 2qe3A1 PRO 144 HD2 0.19 0.12 0.31 -0.04 3.68 4.26 2qe3A1 PRO 144 HD3 0.22 0.16 0.02 -0.04 3.65 4.01 2qe3A1 ILE 145 H 0.09 0.53 0.25 -0.55 8.25 8.56 2qe3A1 ILE 145 HA 0.16 0.13 0.65 -0.75 4.18 4.37 2qe3A1 ILE 145 HB 0.22 0.02 0.13 -0.04 1.89 2.23 2qe3A1 ILE 145 HG12 0.16 0.09 0.01 -0.04 1.49 1.71 2qe3A1 ILE 145 HG13 0.32 -0.02 -0.44 -0.04 1.21 1.02 2qe3A1 ILE 145 HG23 0.14 -0.00 -0.19 -0.04 0.93 0.84 2qe3A1 ILE 145 HD13 0.19 -0.03 -0.24 -0.04 0.88 0.76 2qe3A1 TYR 146 H 0.22 0.24 0.15 -0.55 8.29 8.34 2qe3A1 TYR 146 HA 0.07 0.31 1.35 -0.75 4.56 5.53 2qe3A1 TYR 146 HB2 0.08 -0.03 -0.15 -0.04 3.06 2.92 2qe3A1 TYR 146 HB3 0.10 -0.02 0.06 -0.04 2.98 3.08 2qe3A1 TYR 146 HD2 0.15 -0.05 -0.26 -0.04 7.15 6.94 2qe3A1 TYR 146 HE2 0.32 -0.03 -0.23 -0.04 6.85 6.87 2qe3A1 LEU 147 H -0.43 0.88 0.46 -0.55 8.37 8.73 2qe3A1 LEU 147 HA -0.00 0.21 1.03 -0.75 4.35 4.83 2qe3A1 LEU 147 HB2 -0.09 -0.05 -0.00 -0.04 1.64 1.46 2qe3A1 LEU 147 HB3 -0.01 0.01 0.02 -0.04 1.64 1.62 2qe3A1 LEU 147 HG -0.02 -0.06 -0.35 -0.04 1.64 1.17 2qe3A1 LEU 147 HD13 0.00 -0.07 -0.24 -0.04 0.93 0.58 2qe3A1 LEU 147 HD23 0.06 0.05 -0.18 -0.04 0.89 0.78 2qe3A1 GLY 148 H 0.08 0.26 0.18 -0.55 8.43 8.41 2qe3A1 GLY 148 HA2 -0.16 0.21 0.32 -0.51 4.01 3.87 2qe3A1 GLY 148 HA3 0.05 0.02 0.65 -0.51 4.01 4.21 2qe3A1 ALA 149 H -0.40 0.36 0.31 -0.55 8.40 8.12 2qe3A1 ALA 149 HA -0.03 0.11 0.42 -0.75 4.34 4.08 2qe3A1 ALA 149 HB3 -0.24 0.01 0.12 -0.04 1.41 1.26 2qe3A1 MET 150 H -0.31 0.15 0.22 -0.55 8.47 7.98 2qe3A1 MET 150 HA -0.10 0.38 1.06 -0.75 4.52 5.11 2qe3A1 MET 150 HB2 0.12 -0.00 0.02 -0.04 2.15 2.25 2qe3A1 MET 150 HB3 -0.08 -0.03 0.17 -0.04 2.03 2.04 2qe3A1 MET 150 HG2 -0.08 -0.05 -0.27 -0.04 2.63 2.18 2qe3A1 MET 150 HG3 0.01 0.02 -0.11 -0.04 2.56 2.44 2qe3A1 MET 150 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 2qe3A1 PHE 151 H 0.11 0.77 0.43 -0.55 8.34 9.10 2qe3A1 PHE 151 HA 0.02 0.13 0.64 -0.75 4.62 4.66 2qe3A1 PHE 151 HB2 -0.00 -0.03 -0.08 -0.04 3.15 2.99 2qe3A1 PHE 151 HB3 0.00 0.03 0.03 -0.04 3.06 3.08 2qe3A1 PHE 151 HD2 -0.05 -0.01 -0.12 -0.04 7.28 7.06 2qe3A1 PHE 151 HE2 -0.08 -0.02 -0.08 -0.04 7.38 7.16 2qe3A1 PHE 151 HZ -0.05 0.07 -0.12 -0.04 7.32 7.18 2qe3A1 SER 152 H 0.18 0.18 0.15 -0.55 8.46 8.42 2qe3A1 SER 152 HA 0.13 0.00 0.84 -0.75 4.49 4.71 2qe3A1 SER 152 HB2 0.09 0.00 0.17 -0.04 3.95 4.18 2qe3A1 SER 152 HB3 0.08 0.00 -0.02 -0.04 3.93 3.95 2qe3A1 LEU 153 H 0.21 0.75 0.37 -0.55 8.37 9.15 2qe3A1 LEU 153 HA 0.06 0.15 0.94 -0.75 4.35 4.74 2qe3A1 LEU 153 HB2 0.05 0.04 -0.05 -0.04 1.64 1.64 2qe3A1 LEU 153 HB3 -0.04 0.03 -0.01 -0.04 1.64 1.58 2qe3A1 LEU 153 HG 0.20 0.01 -0.34 -0.04 1.64 1.48 2qe3A1 LEU 153 HD13 -0.20 0.01 -0.16 -0.04 0.93 0.54 2qe3A1 LEU 153 HD23 -0.00 0.07 -0.27 -0.04 0.89 0.65 2qe3A1 GLN 154 H 0.02 0.14 0.12 -0.55 8.47 8.21 2qe3A1 GLN 154 HA 0.05 0.03 0.69 -0.75 4.36 4.38 2qe3A1 GLN 154 HB2 0.01 -0.06 0.04 -0.04 2.15 2.10 2qe3A1 GLN 154 HB3 0.02 0.22 -0.03 -0.04 2.02 2.19 2qe3A1 GLN 154 HG2 0.03 -0.01 0.03 -0.04 2.40 2.40 2qe3A1 GLN 154 HG3 0.02 0.03 0.02 -0.04 2.39 2.43 2qe3A1 GLN 154 HE21 0.05 0.02 -0.15 -0.04 6.97 6.84 2qe3A1 GLN 154 HE22 0.04 0.02 -0.11 -0.04 7.69 7.60 2qe3A1 GLU 155 H 0.05 0.04 0.07 -0.55 8.60 8.21 2qe3A1 GLU 155 HA 0.03 0.07 0.27 -0.75 4.29 3.91 2qe3A1 GLU 155 HB2 0.05 -0.11 -0.18 -0.04 2.09 1.80 2qe3A1 GLU 155 HB3 0.03 -0.06 0.07 -0.04 1.99 1.99 2qe3A1 GLU 155 HG2 0.01 0.00 -0.50 -0.04 2.34 1.81 2qe3A1 GLU 155 HG3 0.02 0.10 -0.17 -0.04 2.34 2.25 2qe3A1 GLY 156 H -0.02 0.88 0.30 -0.55 8.43 9.04 2qe3A1 GLY 156 HA2 -0.03 0.02 0.35 -0.51 4.01 3.83 2qe3A1 GLY 156 HA3 -0.02 0.07 0.75 -0.51 4.01 4.30 2qe3A1 ASP 157 H -0.05 0.47 -0.21 -0.55 8.40 8.06 2qe3A1 ASP 157 HA -0.09 0.07 0.61 -0.75 4.63 4.47 2qe3A1 ASP 157 HB2 -0.09 0.02 0.06 -0.04 2.71 2.67 2qe3A1 ASP 157 HB3 -0.10 0.00 0.02 -0.04 2.70 2.58 2qe3A1 LYS 158 H -0.18 0.52 0.43 -0.55 8.42 8.64 2qe3A1 LYS 158 HA -0.18 0.32 1.10 -0.75 4.32 4.81 2qe3A1 LYS 158 HB2 -0.45 0.14 0.22 -0.04 1.87 1.73 2qe3A1 LYS 158 HB3 -0.97 -0.01 -0.08 -0.04 1.79 0.68 2qe3A1 LYS 158 HG2 -0.78 -0.00 -0.08 -0.04 1.46 0.56 2qe3A1 LYS 158 HG3 -0.28 0.05 -0.14 -0.04 1.46 1.04 2qe3A1 LYS 158 HD2 -0.26 0.03 -0.05 -0.04 1.69 1.37 2qe3A1 LYS 158 HD3 -0.57 -0.04 -0.08 -0.04 1.68 0.96 2qe3A1 LYS 158 HE2 -0.35 0.03 -0.07 -0.04 2.99 2.55 2qe3A1 LYS 158 HE3 -0.14 0.01 -0.08 -0.04 2.99 2.73 2qe3A1 LEU 159 H 0.05 0.46 0.41 -0.55 8.37 8.74 2qe3A1 LEU 159 HA 0.02 0.39 1.22 -0.75 4.35 5.23 2qe3A1 LEU 159 HB2 0.06 -0.06 0.16 -0.04 1.64 1.75 2qe3A1 LEU 159 HB3 0.19 -0.01 -0.08 -0.04 1.64 1.70 2qe3A1 LEU 159 HG -0.11 -0.00 -0.30 -0.04 1.64 1.18 2qe3A1 LEU 159 HD13 -0.12 -0.02 -0.16 -0.04 0.93 0.60 2qe3A1 LEU 159 HD23 -0.11 0.06 -0.14 -0.04 0.89 0.66 2qe3A1 MET 160 H 0.10 0.55 0.42 -0.55 8.47 8.99 2qe3A1 MET 160 HA 0.17 0.17 0.79 -0.75 4.52 4.91 2qe3A1 MET 160 HB2 0.08 0.11 0.12 -0.04 2.15 2.42 2qe3A1 MET 160 HB3 0.43 -0.00 -0.16 -0.04 2.03 2.26 2qe3A1 MET 160 HG2 0.11 -0.03 0.05 -0.04 2.63 2.72 2qe3A1 MET 160 HG3 0.07 0.02 -0.52 -0.04 2.56 2.09 2qe3A1 MET 160 HE3 0.06 0.02 -0.09 -0.04 2.10 2.05 2qe3A1 VAL 161 H 0.03 0.28 0.24 -0.55 8.24 8.24 2qe3A1 VAL 161 HA -0.17 0.32 1.28 -0.75 4.13 4.81 2qe3A1 VAL 161 HB 0.18 -0.04 0.08 -0.04 2.12 2.30 2qe3A1 VAL 161 HG13 -0.06 0.01 -0.14 -0.04 0.97 0.74 2qe3A1 VAL 161 HG23 -1.07 -0.01 -0.15 -0.04 0.95 -0.32 2qe3A1 ASN 162 H -0.00 0.73 0.44 -0.55 8.53 9.15 2qe3A1 ASN 162 HA 0.03 0.32 1.13 -0.75 4.76 5.48 2qe3A1 ASN 162 HB2 0.15 -0.16 0.03 -0.04 2.88 2.86 2qe3A1 ASN 162 HB3 0.19 0.21 -0.15 -0.04 2.79 3.01 2qe3A1 ASN 162 HD21 0.05 -0.05 -0.22 -0.04 7.03 6.77 2qe3A1 ASN 162 HD22 0.05 -0.08 -0.17 -0.04 7.74 7.50 2qe3A1 VAL 163 H -0.06 0.57 0.19 -0.55 8.24 8.40 2qe3A1 VAL 163 HA -0.01 0.38 1.23 -0.75 4.13 4.98 2qe3A1 VAL 163 HB 0.13 -0.21 0.05 -0.04 2.12 2.05 2qe3A1 VAL 163 HG13 0.02 0.01 -0.15 -0.04 0.97 0.81 2qe3A1 VAL 163 HG23 -0.07 0.03 -0.18 -0.04 0.95 0.69 2qe3A1 SER 164 H -0.17 0.26 0.29 -0.55 8.46 8.30 2qe3A1 SER 164 HA -1.48 0.15 0.37 -0.75 4.49 2.78 2qe3A1 SER 164 HB2 -0.21 0.04 0.09 -0.04 3.95 3.83 2qe3A1 SER 164 HB3 -0.22 0.01 0.07 -0.04 3.93 3.75 2qe3A1 ASP 165 H -0.07 0.02 -0.32 -0.55 8.40 7.49 2qe3A1 ASP 165 HA -0.08 0.13 0.76 -0.75 4.63 4.69 2qe3A1 ASP 165 HB2 -0.07 0.14 -0.45 -0.04 2.71 2.29 2qe3A1 ASP 165 HB3 -0.00 -0.05 0.04 -0.04 2.70 2.66 2qe3A1 ILE 166 H -0.05 0.28 0.12 -0.55 8.25 8.05 2qe3A1 ILE 166 HA -0.04 0.05 0.08 -0.75 4.18 3.52 2qe3A1 ILE 166 HB -0.06 0.05 0.14 -0.04 1.89 1.98 2qe3A1 ILE 166 HG12 -0.12 0.03 0.01 -0.04 1.49 1.37 2qe3A1 ILE 166 HG13 -0.12 -0.05 0.07 -0.04 1.21 1.07 2qe3A1 ILE 166 HG23 -0.05 0.00 -0.12 -0.04 0.93 0.71 2qe3A1 ILE 166 HD13 -0.10 0.02 -0.10 -0.04 0.88 0.66 2qe3A1 SER 167 H -0.00 0.04 -0.33 -0.55 8.46 7.62 2qe3A1 SER 167 HA -0.01 0.13 0.31 -0.75 4.49 4.16 2qe3A1 SER 167 HB2 -0.00 0.03 0.11 -0.04 3.95 4.05 2qe3A1 SER 167 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 2qe3A1 LEU 168 H 0.08 0.53 -0.30 -0.55 8.37 8.13 2qe3A1 LEU 168 HA 0.03 0.25 0.78 -0.75 4.35 4.65 2qe3A1 LEU 168 HB2 0.28 0.05 0.06 -0.04 1.64 1.99 2qe3A1 LEU 168 HB3 0.28 -0.12 0.08 -0.04 1.64 1.84 2qe3A1 LEU 168 HG 0.07 -0.13 -0.13 -0.04 1.64 1.41 2qe3A1 LEU 168 HD13 0.14 -0.02 -0.06 -0.04 0.93 0.96 2qe3A1 LEU 168 HD23 0.03 0.04 -0.04 -0.04 0.89 0.88 2qe3A1 VAL 169 H 0.03 0.39 -0.22 -0.55 8.24 7.90 2qe3A1 VAL 169 HA -0.17 0.10 0.40 -0.75 4.13 3.71 2qe3A1 VAL 169 HB -0.08 0.09 0.11 -0.04 2.12 2.20 2qe3A1 VAL 169 HG13 -0.23 -0.02 -0.22 -0.04 0.97 0.46 2qe3A1 VAL 169 HG23 -0.16 -0.00 -0.07 -0.04 0.95 0.68 2qe3A1 ASP 170 H -0.17 0.63 0.33 -0.55 8.40 8.64 2qe3A1 ASP 170 HA -0.24 0.09 0.77 -0.75 4.63 4.50 2qe3A1 ASP 170 HB2 -0.17 0.04 -0.01 -0.04 2.71 2.52 2qe3A1 ASP 170 HB3 -0.17 -0.01 0.11 -0.04 2.70 2.59 2qe3A1 TYR 171 H -0.71 0.24 0.15 -0.55 8.29 7.41 2qe3A1 TYR 171 HA -0.14 0.20 0.66 -0.75 4.56 4.53 2qe3A1 TYR 171 HB2 -0.14 -0.12 -0.40 -0.04 3.06 2.36 2qe3A1 TYR 171 HB3 -0.18 0.10 -0.08 -0.04 2.98 2.78 2qe3A1 TYR 171 HD2 -0.09 0.12 -0.09 -0.04 7.15 7.04 2qe3A1 TYR 171 HE2 -0.06 0.04 0.00 -0.04 6.85 6.79 2qe3A1 THR 172 H -0.41 0.03 -0.24 -0.55 8.28 7.11 2qe3A1 THR 172 HA -0.16 0.11 0.05 -0.75 4.39 3.63 2qe3A1 THR 172 HB -0.19 0.03 0.01 -0.04 4.32 4.14 2qe3A1 THR 172 HG23 -0.56 -0.00 0.02 -0.04 1.22 0.64 2qe3A1 LYS 173 H -0.10 0.10 -0.03 -0.55 8.42 7.84 2qe3A1 LYS 173 HA -0.01 0.26 0.98 -0.75 4.32 4.80 2qe3A1 LYS 173 HB2 -0.04 -0.02 0.02 -0.04 1.87 1.79 2qe3A1 LYS 173 HB3 0.00 -0.07 0.02 -0.04 1.79 1.70 2qe3A1 LYS 173 HG2 -0.08 -0.05 -0.22 -0.04 1.46 1.07 2qe3A1 LYS 173 HG3 -0.05 0.04 -0.06 -0.04 1.46 1.35 2qe3A1 LYS 173 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2qe3A1 LYS 173 HD3 -0.02 0.15 0.07 -0.04 1.68 1.84 2qe3A1 LYS 173 HE2 -0.06 -0.05 -0.15 -0.04 2.99 2.69 2qe3A1 LYS 173 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.86 2qe3A1 GLU 174 H 0.05 0.18 0.14 -0.55 8.60 8.43 2qe3A1 GLU 174 HA 0.12 0.19 0.46 -0.75 4.29 4.31 2qe3A1 GLU 174 HB2 0.15 0.02 0.15 -0.04 2.09 2.36 2qe3A1 GLU 174 HB3 0.09 0.06 0.11 -0.04 1.99 2.22 2qe3A1 GLU 174 HG2 0.07 -0.03 0.07 -0.04 2.34 2.41 2qe3A1 GLU 174 HG3 0.10 0.05 -0.21 -0.04 2.34 2.24 2qe3A1 ASP 175 H 0.10 0.04 -0.42 -0.55 8.40 7.57 2qe3A1 ASP 175 HA 0.29 0.32 0.85 -0.75 4.63 5.34 2qe3A1 ASP 175 HB2 0.13 0.05 0.10 -0.04 2.71 2.95 2qe3A1 ASP 175 HB3 0.10 0.00 -0.08 -0.04 2.70 2.68 2qe3A1 LYS 176 H 0.13 0.16 -0.28 -0.55 8.42 7.88 2qe3A1 LYS 176 HA 0.08 0.22 0.89 -0.75 4.32 4.76 2qe3A1 LYS 176 HB2 -0.06 0.10 0.01 -0.04 1.87 1.88 2qe3A1 LYS 176 HB3 -0.06 -0.02 0.01 -0.04 1.79 1.68 2qe3A1 LYS 176 HG2 -0.01 0.06 -0.22 -0.04 1.46 1.25 2qe3A1 LYS 176 HG3 -0.02 -0.12 -0.11 -0.04 1.46 1.17 2qe3A1 LYS 176 HD2 -0.15 -0.02 -0.06 -0.04 1.69 1.43 2qe3A1 LYS 176 HD3 -0.14 0.04 -0.07 -0.04 1.68 1.47 2qe3A1 LYS 176 HE2 -0.10 0.04 -0.07 -0.04 2.99 2.81 2qe3A1 LYS 176 HE3 -0.10 -0.07 -0.06 -0.04 2.99 2.71 2qe3A1 THR 177 H 0.07 0.15 0.09 -0.55 8.28 8.03 2qe3A1 THR 177 HA -0.26 0.32 0.92 -0.75 4.39 4.62 2qe3A1 THR 177 HB -0.08 0.07 0.24 -0.04 4.32 4.51 2qe3A1 THR 177 HG23 -0.09 0.02 -0.02 -0.04 1.22 1.10 2qe3A1 PHE 178 H -0.28 0.82 0.41 -0.55 8.34 8.74 2qe3A1 PHE 178 HA 0.56 0.09 0.81 -0.75 4.62 5.33 2qe3A1 PHE 178 HB2 -0.09 -0.02 0.12 -0.04 3.15 3.12 2qe3A1 PHE 178 HB3 0.15 0.09 -0.02 -0.04 3.06 3.24 2qe3A1 PHE 178 HD2 0.29 0.03 -0.51 -0.04 7.28 7.04 2qe3A1 PHE 178 HE2 0.34 0.09 -0.24 -0.04 7.38 7.54 2qe3A1 PHE 178 HZ 0.25 -0.00 -0.14 -0.04 7.32 7.39 2qe3A1 PHE 179 H -0.15 0.58 0.33 -0.55 8.34 8.55 2qe3A1 PHE 179 HA -0.29 0.23 1.11 -0.75 4.62 4.92 2qe3A1 PHE 179 HB2 -0.93 0.04 -0.40 -0.04 3.15 1.82 2qe3A1 PHE 179 HB3 -1.92 -0.02 -0.09 -0.04 3.06 0.99 2qe3A1 PHE 179 HD2 -1.12 0.16 -0.05 -0.04 7.28 6.23 2qe3A1 PHE 179 HE2 -0.31 0.01 -0.18 -0.04 7.38 6.86 2qe3A1 PHE 179 HZ -0.20 -0.05 -0.27 -0.04 7.32 6.75 2qe3A1 GLY 180 H -0.76 0.90 0.51 -0.55 8.43 8.53 2qe3A1 GLY 180 HA2 -0.78 0.19 1.02 -0.51 4.01 3.93 2qe3A1 GLY 180 HA3 -1.13 -0.02 0.27 -0.51 4.01 2.62 2qe3A1 ALA 181 H -0.25 0.66 0.43 -0.55 8.40 8.70 2qe3A1 ALA 181 HA -0.17 0.25 0.81 -0.75 4.34 4.48 2qe3A1 ALA 181 HB3 -0.21 -0.02 -0.02 -0.04 1.41 1.12 2qe3A1 PHE 182 H -0.46 0.55 0.37 -0.55 8.34 8.25 2qe3A1 PHE 182 HA 0.22 0.28 0.65 -0.75 4.62 5.01 2qe3A1 PHE 182 HB2 0.13 0.16 0.02 -0.04 3.15 3.41 2qe3A1 PHE 182 HB3 0.17 -0.00 0.16 -0.04 3.06 3.35 2qe3A1 PHE 182 HD2 0.20 0.05 -0.36 -0.04 7.28 7.13 2qe3A1 PHE 182 HE2 0.21 -0.02 -0.14 -0.04 7.38 7.39 2qe3A1 PHE 182 HZ -0.07 -0.01 -0.12 -0.04 7.32 7.08 2qe3A1 LEU 183 H 0.27 0.65 0.23 -0.55 8.37 8.98 2qe3A1 LEU 183 HA -0.66 0.05 0.69 -0.75 4.35 3.67 2qe3A1 LEU 183 HB2 -0.10 0.03 0.14 -0.04 1.64 1.67 2qe3A1 LEU 183 HB3 -0.01 -0.06 0.13 -0.04 1.64 1.66 2qe3A1 LEU 183 HG -0.19 0.17 -0.19 -0.04 1.64 1.40 2qe3A1 LEU 183 HD13 -0.87 0.01 -0.12 -0.04 0.93 -0.09 2qe3A1 LEU 183 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.75 2qe3A1 LEU 184 H -0.15 0.70 0.39 -0.55 8.37 8.76 2qe3A1 LEU 184 HA 0.15 0.16 0.42 -0.75 4.35 4.32 2qe3A1 LEU 184 HB2 -0.01 0.16 0.17 -0.04 1.64 1.91 2qe3A1 LEU 184 HB3 0.03 -0.04 0.07 -0.04 1.64 1.67 2qe3A1 LEU 184 HG 0.10 -0.01 -0.10 -0.04 1.64 1.59 2qe3A1 LEU 184 HD13 0.08 -0.03 -0.15 -0.04 0.93 0.79 2qe3A1 LEU 184 HD23 0.19 0.01 -0.06 -0.04 0.89 1.00