============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 4 0.840 19.658 21.775 44.500 -99.200 -91.000 PHE 30 1.000 22.752 34.639 30.417 -99.200 -91.000 HIS 32 0.900 24.768 30.421 40.882 -99.200 -91.000 PHE 36 1.000 28.410 21.389 43.922 -99.200 -91.000 PHE 42 1.000 28.908 11.267 43.777 -99.200 -91.000 HIS 51 0.900 15.993 5.636 40.745 -99.200 -91.000 HIS 57 0.900 22.425 1.022 34.630 -99.200 -91.000 TRP 61 1.040 22.154 5.383 26.593 -99.200 -91.000 TRP6 61 1.020 21.042 7.459 26.627 -99.200 -91.000 PHE 62 1.000 24.655 11.014 29.049 -99.200 -91.000 TYR 71 0.840 22.982 0.663 29.275 -99.200 -91.000 HIS 73 0.900 12.668 1.666 27.467 -99.200 -91.000 TRP 80 1.040 17.719 10.680 28.424 -99.200 -91.000 TRP6 80 1.020 17.671 12.849 27.496 -99.200 -91.000 TRP 83 1.040 12.015 15.185 25.950 -99.200 -91.000 TRP6 83 1.020 12.052 14.596 28.235 -99.200 -91.000 TYR 94 0.840 23.234 15.458 26.502 -99.200 -91.000 TRP 98 1.040 29.758 13.744 25.517 -99.200 -91.000 TRP6 98 1.020 29.516 12.796 27.684 -99.200 -91.000 TRP 101 1.040 32.176 17.356 16.154 -99.200 -91.000 TRP6 101 1.020 31.303 18.890 17.701 -99.200 -91.000 HIS 108 0.900 32.013 9.928 12.257 -99.200 -91.000 TRP 133 1.040 25.756 24.526 20.800 -99.200 -91.000 TRP6 133 1.020 23.522 24.418 21.592 -99.200 -91.000 HIS 147 0.900 24.544 16.779 30.135 -99.200 -91.000 PHE 149 1.000 33.152 24.293 25.711 -99.200 -91.000 PHE 150 1.000 32.637 16.966 29.753 -99.200 -91.000 PHE 152 1.000 37.395 16.074 32.338 -99.200 -91.000 TYR 153 0.840 43.603 24.233 36.351 -99.200 -91.000 TYR 164 0.840 27.639 28.258 29.573 -99.200 -91.000 PHE 171 1.000 11.959 20.243 43.306 -99.200 -91.000 PHE 176 1.000 18.831 11.929 37.284 -99.200 -91.000 TYR 181 0.840 29.008 16.679 33.297 -99.200 -91.000 HIS 186 0.900 34.679 10.866 42.762 -99.200 -91.000 PHE 199 1.000 30.336 19.559 38.242 -99.200 -91.000 TRP 201 1.040 26.011 23.433 37.030 -99.200 -91.000 TRP6 201 1.020 24.592 25.305 37.218 -99.200 -91.000 HIS 207 0.900 15.010 27.066 33.425 -99.200 -91.000 TYR 209 0.840 10.413 24.522 33.709 -99.200 -91.000 HIS 212 0.900 9.624 21.665 38.917 -99.200 -91.000 HIS 217 0.900 9.187 29.153 48.296 -99.200 -91.000 PHE 240 1.000 35.642 4.704 26.233 -99.200 -91.000 TYR 242 0.840 35.165 2.871 35.652 -99.200 -91.000 PHE 244 1.000 23.756 0.240 39.514 -99.200 -91.000 PHE 247 1.000 30.868 3.489 39.184 -99.200 -91.000 TYR 252 0.840 21.634 9.866 49.469 -99.200 -91.000 HIS 255 0.900 16.180 16.651 55.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dduA1 MET 1 HA 0.09 0.10 0.20 -0.75 4.52 4.16 1dduA1 MET 1 HB2 0.21 -0.16 -0.02 -0.04 2.15 2.14 1dduA1 MET 1 HB3 0.18 -0.03 0.01 -0.04 2.03 2.14 1dduA1 MET 1 HG2 0.07 0.14 -0.06 -0.04 2.63 2.75 1dduA1 MET 1 HG3 0.01 -0.07 -0.11 -0.04 2.56 2.35 1dduA1 MET 1 HE3 -0.26 0.06 -0.21 -0.04 2.10 1.65 1dduA1 LYS 2 H 0.06 0.19 0.10 -0.55 8.42 8.21 1dduA1 LYS 2 HA 0.02 0.15 0.37 -0.75 4.32 4.10 1dduA1 LYS 2 HB2 0.02 0.08 0.13 -0.04 1.87 2.06 1dduA1 LYS 2 HB3 0.01 -0.04 0.14 -0.04 1.79 1.86 1dduA1 LYS 2 HG2 -0.02 -0.02 -0.16 -0.04 1.46 1.22 1dduA1 LYS 2 HG3 -0.00 0.03 0.05 -0.04 1.46 1.50 1dduA1 LYS 2 HD2 0.01 0.04 0.03 -0.04 1.69 1.72 1dduA1 LYS 2 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.63 1dduA1 LYS 2 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1dduA1 LYS 2 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1dduA1 GLN 3 H 0.02 0.06 -0.21 -0.55 8.47 7.80 1dduA1 GLN 3 HA -0.04 0.15 0.49 -0.75 4.36 4.21 1dduA1 GLN 3 HB2 -0.11 -0.04 0.01 -0.04 2.15 1.97 1dduA1 GLN 3 HB3 -0.19 0.00 -0.06 -0.04 2.02 1.73 1dduA1 GLN 3 HG2 -0.46 0.01 0.04 -0.04 2.40 1.96 1dduA1 GLN 3 HG3 -0.16 0.03 0.00 -0.04 2.39 2.22 1dduA1 GLN 3 HE21 -0.18 -0.04 0.11 -0.04 6.97 6.81 1dduA1 GLN 3 HE22 -0.50 0.42 0.19 -0.04 7.69 7.76 1dduA1 TYR 4 H 0.20 0.10 -0.20 -0.55 8.29 7.84 1dduA1 TYR 4 HA -0.08 0.02 0.43 -0.75 4.56 4.17 1dduA1 TYR 4 HB2 0.02 -0.06 0.03 -0.04 3.06 3.01 1dduA1 TYR 4 HB3 -0.01 0.23 0.12 -0.04 2.98 3.28 1dduA1 TYR 4 HD2 -0.12 0.03 -0.04 -0.04 7.15 6.98 1dduA1 TYR 4 HE2 -0.16 0.04 -0.02 -0.04 6.85 6.67 1dduA1 LEU 5 H 0.02 0.68 -0.00 -0.55 8.37 8.52 1dduA1 LEU 5 HA -0.27 -0.01 0.28 -0.75 4.35 3.60 1dduA1 LEU 5 HB2 -0.03 0.04 0.04 -0.04 1.64 1.66 1dduA1 LEU 5 HB3 -0.06 0.03 0.03 -0.04 1.64 1.60 1dduA1 LEU 5 HG 0.06 0.19 0.07 -0.04 1.64 1.91 1dduA1 LEU 5 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 1dduA1 LEU 5 HD23 -0.06 -0.04 -0.09 -0.04 0.89 0.66 1dduA1 GLU 6 H -0.05 0.27 -0.51 -0.55 8.60 7.77 1dduA1 GLU 6 HA -0.05 0.06 0.52 -0.75 4.29 4.07 1dduA1 GLU 6 HB2 -0.02 0.14 0.22 -0.04 2.09 2.39 1dduA1 GLU 6 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.88 1dduA1 GLU 6 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 1dduA1 GLU 6 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 1dduA1 LEU 7 H -0.13 0.42 -0.22 -0.55 8.37 7.90 1dduA1 LEU 7 HA -0.22 0.04 0.38 -0.75 4.35 3.80 1dduA1 LEU 7 HB2 -0.18 0.16 0.18 -0.04 1.64 1.76 1dduA1 LEU 7 HB3 -0.27 0.02 0.08 -0.04 1.64 1.43 1dduA1 LEU 7 HG -0.41 -0.01 -0.08 -0.04 1.64 1.10 1dduA1 LEU 7 HD13 -0.22 -0.03 -0.14 -0.04 0.93 0.50 1dduA1 LEU 7 HD23 -0.58 -0.01 -0.07 -0.04 0.89 0.18 1dduA1 MET 8 H -0.29 0.54 -0.06 -0.55 8.47 8.10 1dduA1 MET 8 HA -0.16 -0.06 0.28 -0.75 4.52 3.83 1dduA1 MET 8 HB2 -0.21 0.17 0.03 -0.04 2.15 2.10 1dduA1 MET 8 HB3 -0.16 -0.05 -0.04 -0.04 2.03 1.73 1dduA1 MET 8 HG2 -0.38 -0.12 -0.06 -0.04 2.63 2.03 1dduA1 MET 8 HG3 -0.64 0.17 -0.08 -0.04 2.56 1.97 1dduA1 MET 8 HE3 -0.19 0.04 -0.06 -0.04 2.10 1.85 1dduA1 GLN 9 H -0.12 0.51 -0.26 -0.55 8.47 8.06 1dduA1 GLN 9 HA -0.06 0.01 0.49 -0.75 4.36 4.05 1dduA1 GLN 9 HB2 -0.06 0.12 0.14 -0.04 2.15 2.30 1dduA1 GLN 9 HB3 -0.05 0.14 0.11 -0.04 2.02 2.18 1dduA1 GLN 9 HG2 -0.02 0.01 0.01 -0.04 2.40 2.36 1dduA1 GLN 9 HG3 -0.01 -0.04 -0.04 -0.04 2.39 2.26 1dduA1 GLN 9 HE21 0.04 0.00 -0.02 -0.04 6.97 6.96 1dduA1 GLN 9 HE22 0.01 -0.05 0.05 -0.04 7.69 7.65 1dduA1 LYS 10 H -0.08 0.39 -0.40 -0.55 8.42 7.78 1dduA1 LYS 10 HA -0.01 0.03 0.48 -0.75 4.32 4.06 1dduA1 LYS 10 HB2 -0.01 0.07 0.12 -0.04 1.87 2.00 1dduA1 LYS 10 HB3 -0.09 0.14 0.19 -0.04 1.79 2.00 1dduA1 LYS 10 HG2 0.01 -0.03 -0.18 -0.04 1.46 1.22 1dduA1 LYS 10 HG3 0.03 -0.03 0.06 -0.04 1.46 1.48 1dduA1 LYS 10 HD2 0.12 -0.00 0.01 -0.04 1.69 1.77 1dduA1 LYS 10 HD3 0.11 -0.03 -0.01 -0.04 1.68 1.71 1dduA1 LYS 10 HE2 0.20 -0.00 0.03 -0.04 2.99 3.18 1dduA1 LYS 10 HE3 0.11 0.01 -0.02 -0.04 2.99 3.05 1dduA1 VAL 11 H -0.07 0.37 -0.08 -0.55 8.24 7.92 1dduA1 VAL 11 HA -0.00 0.08 0.45 -0.75 4.13 3.90 1dduA1 VAL 11 HB 0.00 -0.02 0.03 -0.04 2.12 2.08 1dduA1 VAL 11 HG13 -0.08 0.00 -0.08 -0.04 0.97 0.78 1dduA1 VAL 11 HG23 -0.01 -0.03 -0.16 -0.04 0.95 0.72 1dduA1 LEU 12 H -0.04 0.47 -0.19 -0.55 8.37 8.06 1dduA1 LEU 12 HA 0.01 0.00 0.37 -0.75 4.35 3.98 1dduA1 LEU 12 HB2 -0.02 0.11 0.12 -0.04 1.64 1.80 1dduA1 LEU 12 HB3 0.04 -0.02 -0.03 -0.04 1.64 1.60 1dduA1 LEU 12 HG -0.08 -0.00 0.00 -0.04 1.64 1.52 1dduA1 LEU 12 HD13 -0.25 -0.01 -0.11 -0.04 0.93 0.52 1dduA1 LEU 12 HD23 0.03 -0.03 -0.03 -0.04 0.89 0.82 1dduA1 ASP 13 H -0.00 0.36 -0.22 -0.55 8.40 7.99 1dduA1 ASP 13 HA 0.02 0.10 0.75 -0.75 4.63 4.74 1dduA1 ASP 13 HB2 0.00 0.01 0.10 -0.04 2.71 2.79 1dduA1 ASP 13 HB3 0.01 -0.06 0.02 -0.04 2.70 2.63 1dduA1 GLU 14 H 0.01 0.47 -0.09 -0.55 8.60 8.44 1dduA1 GLU 14 HA 0.02 0.18 0.90 -0.75 4.29 4.63 1dduA1 GLU 14 HB2 0.02 0.24 0.17 -0.04 2.09 2.48 1dduA1 GLU 14 HB3 0.03 -0.09 0.15 -0.04 1.99 2.04 1dduA1 GLU 14 HG2 0.02 -0.01 0.04 -0.04 2.34 2.34 1dduA1 GLU 14 HG3 0.01 -0.03 -0.23 -0.04 2.34 2.05 1dduA1 GLY 15 H 0.01 0.35 -0.19 -0.55 8.43 8.05 1dduA1 GLY 15 HA2 0.03 0.07 0.16 -0.51 4.01 3.76 1dduA1 GLY 15 HA3 0.02 -0.02 0.17 -0.51 4.01 3.67 1dduA1 THR 16 H 0.02 0.45 0.29 -0.55 8.28 8.49 1dduA1 THR 16 HA 0.01 0.15 0.87 -0.75 4.39 4.67 1dduA1 THR 16 HB 0.01 0.06 0.08 -0.04 4.32 4.43 1dduA1 THR 16 HG23 0.01 0.06 0.03 -0.04 1.22 1.28 1dduA1 GLN 17 H 0.00 0.14 0.19 -0.55 8.47 8.25 1dduA1 GLN 17 HA -0.00 0.18 0.71 -0.75 4.36 4.49 1dduA1 GLN 17 HB2 0.00 -0.01 0.20 -0.04 2.15 2.30 1dduA1 GLN 17 HB3 -0.00 -0.02 0.14 -0.04 2.02 2.09 1dduA1 GLN 17 HG2 -0.00 0.04 0.05 -0.04 2.40 2.44 1dduA1 GLN 17 HG3 0.00 0.01 0.08 -0.04 2.39 2.45 1dduA1 GLN 17 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 1dduA1 GLN 17 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 1dduA1 LYS 18 H -0.03 0.48 0.39 -0.55 8.42 8.71 1dduA1 LYS 18 HA -0.02 0.22 0.83 -0.75 4.32 4.60 1dduA1 LYS 18 HB2 -0.06 -0.03 0.02 -0.04 1.87 1.76 1dduA1 LYS 18 HB3 -0.05 0.04 0.12 -0.04 1.79 1.86 1dduA1 LYS 18 HG2 -0.03 0.01 0.07 -0.04 1.46 1.48 1dduA1 LYS 18 HG3 -0.02 0.08 -0.18 -0.04 1.46 1.30 1dduA1 LYS 18 HD2 -0.04 -0.03 -0.08 -0.04 1.69 1.50 1dduA1 LYS 18 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 1dduA1 LYS 18 HE2 -0.04 0.00 0.00 -0.04 2.99 2.91 1dduA1 LYS 18 HE3 -0.04 0.04 -0.05 -0.04 2.99 2.90 1dduA1 ASN 19 H -0.02 0.30 0.21 -0.55 8.53 8.47 1dduA1 ASN 19 HA -0.00 0.06 0.67 -0.75 4.76 4.74 1dduA1 ASN 19 HB2 -0.00 0.02 0.03 -0.04 2.88 2.89 1dduA1 ASN 19 HB3 0.01 0.03 0.07 -0.04 2.79 2.86 1dduA1 ASN 19 HD21 -0.00 0.05 -0.11 -0.04 7.03 6.93 1dduA1 ASN 19 HD22 -0.00 -0.01 -0.06 -0.04 7.74 7.62 1dduA1 ASP 20 H 0.02 0.18 0.11 -0.55 8.40 8.17 1dduA1 ASP 20 HA 0.01 0.27 0.67 -0.75 4.63 4.82 1dduA1 ASP 20 HB2 0.04 -0.02 0.11 -0.04 2.71 2.80 1dduA1 ASP 20 HB3 -0.05 0.15 -0.26 -0.04 2.70 2.50 1dduA1 ARG 21 H 0.06 0.20 0.13 -0.55 8.46 8.29 1dduA1 ARG 21 HA 0.05 0.14 0.40 -0.75 4.34 4.18 1dduA1 ARG 21 HB2 0.08 0.11 0.04 -0.04 1.90 2.09 1dduA1 ARG 21 HB3 0.07 0.04 0.13 -0.04 1.80 1.99 1dduA1 ARG 21 HG2 0.09 -0.07 0.11 -0.04 1.67 1.76 1dduA1 ARG 21 HG3 0.12 -0.03 0.02 -0.04 1.67 1.73 1dduA1 ARG 21 HD2 0.10 0.03 0.02 -0.04 3.22 3.33 1dduA1 ARG 21 HD3 0.12 -0.02 0.01 -0.04 3.22 3.29 1dduA1 THR 22 H 0.11 -0.01 -0.18 -0.55 8.28 7.65 1dduA1 THR 22 HA 0.07 0.28 0.38 -0.75 4.39 4.37 1dduA1 THR 22 HB 0.05 -0.03 0.08 -0.04 4.32 4.38 1dduA1 THR 22 HG23 0.14 0.04 -0.09 -0.04 1.22 1.26 1dduA1 GLY 23 H 0.06 0.26 -0.68 -0.55 8.43 7.53 1dduA1 GLY 23 HA2 0.04 0.08 0.30 -0.51 4.01 3.91 1dduA1 GLY 23 HA3 0.03 0.13 0.35 -0.51 4.01 4.00 1dduA1 THR 24 H 0.09 -0.09 -0.44 -0.55 8.28 7.29 1dduA1 THR 24 HA 0.04 0.20 0.45 -0.75 4.39 4.32 1dduA1 THR 24 HB 0.22 -0.06 -0.02 -0.04 4.32 4.41 1dduA1 THR 24 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 1dduA1 GLY 25 H 0.09 -0.14 -0.15 -0.55 8.43 7.68 1dduA1 GLY 25 HA2 0.01 0.16 0.38 -0.51 4.01 4.05 1dduA1 GLY 25 HA3 0.03 0.24 0.76 -0.51 4.01 4.53 1dduA1 THR 26 H -0.04 0.46 0.19 -0.55 8.28 8.34 1dduA1 THR 26 HA -0.09 0.07 0.94 -0.75 4.39 4.55 1dduA1 THR 26 HB -0.30 0.07 -0.16 -0.04 4.32 3.89 1dduA1 THR 26 HG23 -0.61 -0.04 -0.39 -0.04 1.22 0.15 1dduA1 LEU 27 H -0.02 0.54 0.24 -0.55 8.37 8.59 1dduA1 LEU 27 HA -0.00 0.26 0.77 -0.75 4.35 4.62 1dduA1 LEU 27 HB2 0.01 -0.07 0.09 -0.04 1.64 1.64 1dduA1 LEU 27 HB3 0.01 0.06 -0.22 -0.04 1.64 1.45 1dduA1 LEU 27 HG 0.02 -0.07 -0.07 -0.04 1.64 1.47 1dduA1 LEU 27 HD13 0.02 0.05 -0.08 -0.04 0.93 0.87 1dduA1 LEU 27 HD23 0.01 0.01 -0.31 -0.04 0.89 0.56 1dduA1 SER 28 H 0.01 0.65 0.17 -0.55 8.46 8.75 1dduA1 SER 28 HA 0.07 0.18 1.08 -0.75 4.49 5.07 1dduA1 SER 28 HB2 0.02 -0.12 -0.35 -0.04 3.95 3.46 1dduA1 SER 28 HB3 0.00 0.06 -0.04 -0.04 3.93 3.91 1dduA1 ILE 29 H 0.07 0.51 0.34 -0.55 8.25 8.62 1dduA1 ILE 29 HA 0.08 0.20 0.90 -0.75 4.18 4.61 1dduA1 ILE 29 HB 0.08 0.09 0.03 -0.04 1.89 2.04 1dduA1 ILE 29 HG12 0.02 -0.07 -0.00 -0.04 1.49 1.39 1dduA1 ILE 29 HG13 0.06 -0.01 0.02 -0.04 1.21 1.24 1dduA1 ILE 29 HG23 0.03 0.03 -0.18 -0.04 0.93 0.77 1dduA1 ILE 29 HD13 -0.00 0.01 -0.17 -0.04 0.88 0.68 1dduA1 PHE 30 H 0.19 0.24 0.16 -0.55 8.34 8.37 1dduA1 PHE 30 HA 0.03 0.24 0.91 -0.75 4.62 5.05 1dduA1 PHE 30 HB2 0.02 -0.04 -0.07 -0.04 3.15 3.02 1dduA1 PHE 30 HB3 0.01 0.00 0.13 -0.04 3.06 3.17 1dduA1 PHE 30 HD2 0.01 -0.00 -0.21 -0.04 7.28 7.03 1dduA1 PHE 30 HE2 0.01 -0.04 -0.02 -0.04 7.38 7.29 1dduA1 PHE 30 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 1dduA1 GLY 31 H -0.33 0.50 0.13 -0.55 8.43 8.19 1dduA1 GLY 31 HA2 -0.40 0.17 0.58 -0.51 4.01 3.85 1dduA1 GLY 31 HA3 -0.35 0.04 0.58 -0.51 4.01 3.77 1dduA1 HIS 32 H -0.15 0.33 0.31 -0.55 8.41 8.36 1dduA1 HIS 32 HA -0.03 0.13 0.49 -0.75 4.63 4.47 1dduA1 HIS 32 HB2 0.05 0.12 -0.21 -0.04 3.26 3.18 1dduA1 HIS 32 HB3 0.20 -0.12 -0.05 -0.04 3.20 3.18 1dduA1 HIS 32 HD2 0.02 0.09 0.05 -0.04 6.97 7.09 1dduA1 HIS 32 HE1 0.03 -0.01 -0.13 -0.04 7.75 7.59 1dduA1 GLN 33 H -0.81 0.30 0.18 -0.55 8.47 7.60 1dduA1 GLN 33 HA -0.02 0.42 0.97 -0.75 4.36 4.98 1dduA1 GLN 33 HB2 -0.16 0.01 -0.14 -0.04 2.15 1.81 1dduA1 GLN 33 HB3 -0.18 -0.03 0.03 -0.04 2.02 1.80 1dduA1 GLN 33 HG2 -0.11 -0.03 -0.23 -0.04 2.40 1.98 1dduA1 GLN 33 HG3 -0.11 0.08 -0.03 -0.04 2.39 2.30 1dduA1 GLN 33 HE21 -0.09 -0.01 -0.08 -0.04 6.97 6.75 1dduA1 GLN 33 HE22 -0.11 0.02 -0.12 -0.04 7.69 7.44 1dduA1 MET 34 H 0.08 0.53 0.36 -0.55 8.47 8.89 1dduA1 MET 34 HA -0.11 0.15 0.68 -0.75 4.52 4.49 1dduA1 MET 34 HB2 -0.25 -0.03 0.07 -0.04 2.15 1.89 1dduA1 MET 34 HB3 0.07 0.10 -0.05 -0.04 2.03 2.11 1dduA1 MET 34 HG2 0.40 0.03 -0.08 -0.04 2.63 2.94 1dduA1 MET 34 HG3 0.16 -0.03 -0.15 -0.04 2.56 2.51 1dduA1 MET 34 HE3 -0.41 -0.02 -0.15 -0.04 2.10 1.48 1dduA1 ARG 35 H -0.30 0.25 0.18 -0.55 8.46 8.04 1dduA1 ARG 35 HA -0.10 0.27 1.01 -0.75 4.34 4.76 1dduA1 ARG 35 HB2 -0.09 0.02 -0.17 -0.04 1.90 1.62 1dduA1 ARG 35 HB3 -0.12 -0.01 0.02 -0.04 1.80 1.65 1dduA1 ARG 35 HG2 -0.03 -0.05 -0.49 -0.04 1.67 1.06 1dduA1 ARG 35 HG3 -0.00 0.00 -0.23 -0.04 1.67 1.40 1dduA1 ARG 35 HD2 -0.04 0.00 -0.12 -0.04 3.22 3.02 1dduA1 ARG 35 HD3 -0.01 -0.02 -0.14 -0.04 3.22 3.01 1dduA1 PHE 36 H 0.19 0.59 0.23 -0.55 8.34 8.79 1dduA1 PHE 36 HA 0.02 0.15 0.86 -0.75 4.62 4.91 1dduA1 PHE 36 HB2 0.14 -0.04 0.20 -0.04 3.15 3.41 1dduA1 PHE 36 HB3 0.04 0.11 0.01 -0.04 3.06 3.18 1dduA1 PHE 36 HD2 -0.03 0.16 -0.00 -0.04 7.28 7.37 1dduA1 PHE 36 HE2 -0.07 -0.05 -0.11 -0.04 7.38 7.11 1dduA1 PHE 36 HZ -0.09 -0.04 -0.15 -0.04 7.32 7.01 1dduA1 ASN 37 H 0.07 0.22 0.08 -0.55 8.53 8.35 1dduA1 ASN 37 HA 0.09 0.09 0.77 -0.75 4.76 4.96 1dduA1 ASN 37 HB2 0.04 0.03 0.06 -0.04 2.88 2.97 1dduA1 ASN 37 HB3 0.05 0.01 0.19 -0.04 2.79 3.00 1dduA1 ASN 37 HD21 0.05 0.08 -0.03 -0.04 7.03 7.09 1dduA1 ASN 37 HD22 0.06 0.06 -0.07 -0.04 7.74 7.75 1dduA1 LEU 38 H 0.10 0.52 0.23 -0.55 8.37 8.68 1dduA1 LEU 38 HA 0.13 0.19 0.39 -0.75 4.35 4.31 1dduA1 LEU 38 HB2 0.03 0.17 0.03 -0.04 1.64 1.82 1dduA1 LEU 38 HB3 0.09 -0.01 0.08 -0.04 1.64 1.76 1dduA1 LEU 38 HG 0.16 -0.06 0.08 -0.04 1.64 1.77 1dduA1 LEU 38 HD13 0.06 0.01 -0.10 -0.04 0.93 0.86 1dduA1 LEU 38 HD23 0.13 -0.00 -0.02 -0.04 0.89 0.96 1dduA1 GLN 39 H 0.06 0.07 -0.23 -0.55 8.47 7.82 1dduA1 GLN 39 HA 0.06 0.10 0.59 -0.75 4.36 4.37 1dduA1 GLN 39 HB2 0.05 -0.07 0.03 -0.04 2.15 2.11 1dduA1 GLN 39 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 1dduA1 GLN 39 HG2 0.04 0.12 0.08 -0.04 2.40 2.59 1dduA1 GLN 39 HG3 0.04 -0.04 0.05 -0.04 2.39 2.39 1dduA1 GLN 39 HE21 0.02 -0.03 0.06 -0.04 6.97 6.98 1dduA1 GLN 39 HE22 0.02 0.24 0.13 -0.04 7.69 8.03 1dduA1 ASP 40 H 0.07 0.25 -0.20 -0.55 8.40 7.98 1dduA1 ASP 40 HA 0.06 0.09 0.60 -0.75 4.63 4.62 1dduA1 ASP 40 HB2 0.08 0.18 0.13 -0.04 2.71 3.05 1dduA1 ASP 40 HB3 0.06 -0.04 0.10 -0.04 2.70 2.79 1dduA1 GLY 41 H 0.11 0.21 -0.36 -0.55 8.43 7.84 1dduA1 GLY 41 HA2 0.11 0.03 0.27 -0.51 4.01 3.91 1dduA1 GLY 41 HA3 0.09 0.19 0.73 -0.51 4.01 4.51 1dduA1 PHE 42 H 0.19 0.62 0.11 -0.55 8.34 8.70 1dduA1 PHE 42 HA 0.00 0.08 0.41 -0.75 4.62 4.36 1dduA1 PHE 42 HB2 -0.10 -0.08 -0.06 -0.04 3.15 2.87 1dduA1 PHE 42 HB3 -0.12 -0.02 -0.13 -0.04 3.06 2.75 1dduA1 PHE 42 HD2 -0.19 0.00 -0.15 -0.04 7.28 6.90 1dduA1 PHE 42 HE2 -0.24 -0.05 -0.27 -0.04 7.38 6.78 1dduA1 PHE 42 HZ -0.28 0.21 -0.00 -0.04 7.32 7.20 1dduA1 PRO 43 HA -0.18 0.13 0.45 -0.51 4.44 4.32 1dduA1 PRO 43 HB2 -0.67 -0.06 0.07 -0.04 2.28 1.57 1dduA1 PRO 43 HB3 -0.16 0.04 0.01 -0.04 2.02 1.86 1dduA1 PRO 43 HG2 -0.69 -0.01 0.00 -0.04 2.03 1.29 1dduA1 PRO 43 HG3 -0.32 -0.00 0.04 -0.04 2.03 1.70 1dduA1 PRO 43 HD2 -0.85 0.04 0.16 -0.04 3.68 3.00 1dduA1 PRO 43 HD3 -0.15 0.37 0.24 -0.04 3.65 4.07 1dduA1 LEU 44 H -0.17 0.57 0.13 -0.55 8.37 8.36 1dduA1 LEU 44 HA -0.28 0.08 0.88 -0.75 4.35 4.29 1dduA1 LEU 44 HB2 -0.15 -0.05 -0.17 -0.04 1.64 1.23 1dduA1 LEU 44 HB3 -0.22 0.07 0.05 -0.04 1.64 1.50 1dduA1 LEU 44 HG -0.30 0.16 -0.20 -0.04 1.64 1.27 1dduA1 LEU 44 HD13 -0.20 -0.04 -0.04 -0.04 0.93 0.61 1dduA1 LEU 44 HD23 -0.79 -0.01 -0.06 -0.04 0.89 -0.02 1dduA1 VAL 45 H -0.19 0.09 0.09 -0.55 8.24 7.68 1dduA1 VAL 45 HA -0.03 0.01 0.23 -0.75 4.13 3.59 1dduA1 VAL 45 HB -0.06 -0.04 0.02 -0.04 2.12 2.00 1dduA1 VAL 45 HG13 -0.53 0.01 0.05 -0.04 0.97 0.46 1dduA1 VAL 45 HG23 -0.11 0.05 0.00 -0.04 0.95 0.86 1dduA1 THR 46 H 0.09 0.13 0.22 -0.55 8.28 8.17 1dduA1 THR 46 HA 0.17 0.26 1.00 -0.75 4.39 5.06 1dduA1 THR 46 HB 0.08 0.07 0.06 -0.04 4.32 4.48 1dduA1 THR 46 HG23 0.17 0.05 -0.10 -0.04 1.22 1.30 1dduA1 THR 47 H 0.08 0.07 -0.00 -0.55 8.28 7.88 1dduA1 THR 47 HA 0.06 0.19 0.76 -0.75 4.39 4.64 1dduA1 THR 47 HB -0.16 0.12 0.15 -0.04 4.32 4.38 1dduA1 THR 47 HG23 -0.04 0.02 -0.24 -0.04 1.22 0.92 1dduA1 LYS 48 H 0.06 0.27 -0.56 -0.55 8.42 7.64 1dduA1 LYS 48 HA 0.06 0.33 -0.06 -0.75 4.32 3.90 1dduA1 LYS 48 HB2 0.03 -0.05 0.09 -0.04 1.87 1.90 1dduA1 LYS 48 HB3 0.00 0.07 -0.08 -0.04 1.79 1.74 1dduA1 LYS 48 HG2 -0.06 -0.11 -0.22 -0.04 1.46 1.03 1dduA1 LYS 48 HG3 -0.01 0.08 -0.57 -0.04 1.46 0.92 1dduA1 LYS 48 HD2 -0.11 -0.01 -0.00 -0.04 1.69 1.53 1dduA1 LYS 48 HD3 -0.31 0.01 -0.05 -0.04 1.68 1.29 1dduA1 LYS 48 HE2 -0.22 -0.08 -0.09 -0.04 2.99 2.56 1dduA1 LYS 48 HE3 -0.12 -0.04 -0.11 -0.04 2.99 2.68 1dduA1 ARG 49 H 0.05 0.12 -0.23 -0.55 8.46 7.84 1dduA1 ARG 49 HA 0.11 0.11 0.60 -0.75 4.34 4.40 1dduA1 ARG 49 HB2 0.01 0.20 -0.02 -0.04 1.90 2.05 1dduA1 ARG 49 HB3 0.04 -0.16 0.11 -0.04 1.80 1.75 1dduA1 ARG 49 HG2 0.10 -0.08 -0.34 -0.04 1.67 1.31 1dduA1 ARG 49 HG3 0.12 0.06 -0.00 -0.04 1.67 1.81 1dduA1 ARG 49 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.14 1dduA1 ARG 49 HD3 0.06 -0.06 -0.06 -0.04 3.22 3.11 1dduA1 CYS 50 H 0.26 0.26 0.21 -0.55 8.50 8.69 1dduA1 CYS 50 HA 0.11 0.16 0.90 -0.75 4.58 5.00 1dduA1 CYS 50 HB2 0.04 0.09 0.04 -0.04 2.97 3.10 1dduA1 CYS 50 HB3 -0.02 -0.07 -0.16 -0.04 2.97 2.68 1dduA1 HIS 51 H 0.21 0.19 0.08 -0.55 8.41 8.35 1dduA1 HIS 51 HA 0.05 0.15 0.63 -0.75 4.63 4.71 1dduA1 HIS 51 HB2 0.09 0.11 0.03 -0.04 3.26 3.45 1dduA1 HIS 51 HB3 0.15 -0.02 0.22 -0.04 3.20 3.51 1dduA1 HIS 51 HD2 0.06 0.07 0.02 -0.04 6.97 7.08 1dduA1 HIS 51 HE1 0.04 0.13 0.02 -0.04 7.75 7.90 1dduA1 LEU 52 H -0.05 0.36 0.14 -0.55 8.37 8.28 1dduA1 LEU 52 HA -0.23 0.08 0.38 -0.75 4.35 3.83 1dduA1 LEU 52 HB2 -0.10 0.00 0.07 -0.04 1.64 1.58 1dduA1 LEU 52 HB3 -0.18 0.01 -0.16 -0.04 1.64 1.27 1dduA1 LEU 52 HG -0.22 0.06 -0.04 -0.04 1.64 1.40 1dduA1 LEU 52 HD13 -0.20 0.00 -0.06 -0.04 0.93 0.63 1dduA1 LEU 52 HD23 -0.19 0.02 0.03 -0.04 0.89 0.71 1dduA1 ARG 53 H -0.22 0.16 -0.15 -0.55 8.46 7.70 1dduA1 ARG 53 HA 0.25 0.08 0.41 -0.75 4.34 4.32 1dduA1 ARG 53 HB2 -0.14 0.01 0.11 -0.04 1.90 1.84 1dduA1 ARG 53 HB3 -0.62 0.01 0.02 -0.04 1.80 1.16 1dduA1 ARG 53 HG2 -0.17 0.01 0.02 -0.04 1.67 1.49 1dduA1 ARG 53 HG3 -0.18 0.01 0.06 -0.04 1.67 1.52 1dduA1 ARG 53 HD2 -0.01 0.06 -0.02 -0.04 3.22 3.21 1dduA1 ARG 53 HD3 -0.09 0.07 0.02 -0.04 3.22 3.17 1dduA1 SER 54 H -0.34 0.26 -0.32 -0.55 8.46 7.51 1dduA1 SER 54 HA 0.05 0.10 0.56 -0.75 4.49 4.45 1dduA1 SER 54 HB2 0.28 0.17 0.13 -0.04 3.95 4.49 1dduA1 SER 54 HB3 0.46 -0.05 0.03 -0.04 3.93 4.33 1dduA1 ILE 55 H -0.31 0.26 -0.14 -0.55 8.25 7.51 1dduA1 ILE 55 HA -0.32 0.02 0.47 -0.75 4.18 3.60 1dduA1 ILE 55 HB -0.37 0.12 0.14 -0.04 1.89 1.75 1dduA1 ILE 55 HG12 -1.64 -0.02 0.02 -0.04 1.49 -0.19 1dduA1 ILE 55 HG13 -1.28 -0.04 0.03 -0.04 1.21 -0.12 1dduA1 ILE 55 HG23 -0.30 0.00 -0.17 -0.04 0.93 0.42 1dduA1 ILE 55 HD13 -0.58 -0.01 -0.11 -0.04 0.88 0.13 1dduA1 ILE 56 H -0.14 0.49 -0.09 -0.55 8.25 7.95 1dduA1 ILE 56 HA -0.24 0.10 0.44 -0.75 4.18 3.72 1dduA1 ILE 56 HB 0.04 0.01 0.07 -0.04 1.89 1.98 1dduA1 ILE 56 HG12 -0.46 -0.00 -0.08 -0.04 1.49 0.91 1dduA1 ILE 56 HG13 -0.23 0.18 -0.03 -0.04 1.21 1.09 1dduA1 ILE 56 HG23 -0.26 0.01 -0.10 -0.04 0.93 0.53 1dduA1 ILE 56 HD13 -0.52 0.01 -0.08 -0.04 0.88 0.25 1dduA1 HIS 57 H -0.04 0.44 -0.11 -0.55 8.41 8.15 1dduA1 HIS 57 HA 0.21 0.04 0.31 -0.75 4.63 4.43 1dduA1 HIS 57 HB2 -0.05 0.15 0.15 -0.04 3.26 3.47 1dduA1 HIS 57 HB3 -0.02 -0.06 -0.05 -0.04 3.20 3.03 1dduA1 HIS 57 HD2 -0.32 0.13 0.06 -0.04 6.97 6.80 1dduA1 HIS 57 HE1 0.04 -0.05 0.00 -0.04 7.75 7.69 1dduA1 GLU 58 H 0.05 0.44 -0.34 -0.55 8.60 8.20 1dduA1 GLU 58 HA 0.08 -0.01 0.35 -0.75 4.29 3.95 1dduA1 GLU 58 HB2 0.12 0.17 0.15 -0.04 2.09 2.49 1dduA1 GLU 58 HB3 -0.06 0.07 0.10 -0.04 1.99 2.06 1dduA1 GLU 58 HG2 -0.65 -0.03 -0.09 -0.04 2.34 1.53 1dduA1 GLU 58 HG3 0.39 -0.06 -0.01 -0.04 2.34 2.62 1dduA1 LEU 59 H -0.11 0.45 -0.23 -0.55 8.37 7.94 1dduA1 LEU 59 HA -0.08 -0.04 0.29 -0.75 4.35 3.77 1dduA1 LEU 59 HB2 -0.10 0.12 0.17 -0.04 1.64 1.78 1dduA1 LEU 59 HB3 -0.08 0.12 0.11 -0.04 1.64 1.75 1dduA1 LEU 59 HG -0.10 0.08 0.01 -0.04 1.64 1.59 1dduA1 LEU 59 HD13 -0.07 0.00 -0.18 -0.04 0.93 0.64 1dduA1 LEU 59 HD23 0.21 -0.04 -0.01 -0.04 0.89 1.01 1dduA1 LEU 60 H 0.09 0.53 -0.18 -0.55 8.37 8.26 1dduA1 LEU 60 HA 0.17 0.06 0.34 -0.75 4.35 4.16 1dduA1 LEU 60 HB2 0.24 0.10 0.10 -0.04 1.64 2.04 1dduA1 LEU 60 HB3 0.25 -0.01 -0.04 -0.04 1.64 1.80 1dduA1 LEU 60 HG 0.25 0.11 -0.14 -0.04 1.64 1.83 1dduA1 LEU 60 HD13 0.14 0.03 -0.15 -0.04 0.93 0.90 1dduA1 LEU 60 HD23 0.24 -0.04 -0.26 -0.04 0.89 0.80 1dduA1 TRP 61 H 0.27 0.49 -0.24 -0.55 7.97 7.95 1dduA1 TRP 61 HA -0.31 -0.04 0.41 -0.75 4.62 3.93 1dduA1 TRP 61 HB2 0.09 0.03 0.09 -0.04 3.23 3.40 1dduA1 TRP 61 HB3 -0.13 0.32 0.21 -0.04 3.23 3.59 1dduA1 TRP 61 HD1 -0.12 -0.03 0.00 -0.04 7.22 7.03 1dduA1 TRP 61 HE1 0.02 0.09 -0.12 -0.04 10.20 10.15 1dduA1 TRP 61 HE3 -0.29 0.13 0.00 -0.04 7.59 7.39 1dduA1 TRP 61 HZ2 -0.11 -0.10 -0.57 -0.04 7.44 6.61 1dduA1 TRP 61 HZ3 -0.08 -0.03 -0.07 -0.04 7.13 6.91 1dduA1 TRP 61 HH2 -0.73 0.00 -0.12 -0.04 7.19 6.30 1dduA1 PHE 62 H 0.03 0.50 -0.08 -0.55 8.34 8.24 1dduA1 PHE 62 HA -0.50 -0.03 0.44 -0.75 4.62 3.78 1dduA1 PHE 62 HB2 0.00 0.22 0.09 -0.04 3.15 3.42 1dduA1 PHE 62 HB3 -0.88 -0.04 -0.09 -0.04 3.06 2.01 1dduA1 PHE 62 HD2 -0.25 0.02 -0.06 -0.04 7.28 6.94 1dduA1 PHE 62 HE2 0.17 -0.04 -0.07 -0.04 7.38 7.41 1dduA1 PHE 62 HZ 0.32 -0.04 -0.06 -0.04 7.32 7.50 1dduA1 LEU 63 H 0.25 0.41 -0.28 -0.55 8.37 8.21 1dduA1 LEU 63 HA 0.49 0.02 0.35 -0.75 4.35 4.46 1dduA1 LEU 63 HB2 0.28 0.12 0.09 -0.04 1.64 2.08 1dduA1 LEU 63 HB3 0.43 -0.05 -0.00 -0.04 1.64 1.97 1dduA1 LEU 63 HG 0.40 0.08 -0.01 -0.04 1.64 2.07 1dduA1 LEU 63 HD13 0.12 0.01 -0.07 -0.04 0.93 0.95 1dduA1 LEU 63 HD23 0.36 -0.03 -0.08 -0.04 0.89 1.10 1dduA1 GLN 64 H 0.09 0.31 -0.18 -0.55 8.47 8.14 1dduA1 GLN 64 HA 0.05 0.13 0.76 -0.75 4.36 4.54 1dduA1 GLN 64 HB2 -0.06 0.02 0.17 -0.04 2.15 2.24 1dduA1 GLN 64 HB3 -0.04 -0.08 0.09 -0.04 2.02 1.94 1dduA1 GLN 64 HG2 0.06 0.18 0.05 -0.04 2.40 2.65 1dduA1 GLN 64 HG3 -0.05 -0.09 0.02 -0.04 2.39 2.23 1dduA1 GLN 64 HE21 0.01 -0.02 0.05 -0.04 6.97 6.97 1dduA1 GLN 64 HE22 -0.01 -0.06 0.10 -0.04 7.69 7.67 1dduA1 GLY 65 H -0.05 0.34 -0.34 -0.55 8.43 7.84 1dduA1 GLY 65 HA2 -0.08 0.23 0.18 -0.51 4.01 3.83 1dduA1 GLY 65 HA3 -0.08 0.11 0.59 -0.51 4.01 4.12 1dduA1 ASP 66 H -0.23 0.20 -0.14 -0.55 8.40 7.68 1dduA1 ASP 66 HA -0.15 0.02 0.43 -0.75 4.63 4.17 1dduA1 ASP 66 HB2 -0.06 0.08 0.01 -0.04 2.71 2.71 1dduA1 ASP 66 HB3 -0.22 0.06 0.11 -0.04 2.70 2.61 1dduA1 THR 67 H -0.11 0.11 0.16 -0.55 8.28 7.89 1dduA1 THR 67 HA -0.57 0.16 0.72 -0.75 4.39 3.95 1dduA1 THR 67 HB -0.18 0.01 0.23 -0.04 4.32 4.33 1dduA1 THR 67 HG23 -0.35 0.03 -0.14 -0.04 1.22 0.71 1dduA1 ASN 68 H 0.27 0.15 0.11 -0.55 8.53 8.52 1dduA1 ASN 68 HA 0.15 0.28 0.76 -0.75 4.76 5.19 1dduA1 ASN 68 HB2 0.08 0.03 -0.00 -0.04 2.88 2.95 1dduA1 ASN 68 HB3 0.15 -0.04 0.12 -0.04 2.79 2.97 1dduA1 ASN 68 HD21 0.05 0.45 0.11 -0.04 7.03 7.60 1dduA1 ASN 68 HD22 0.05 -0.06 -0.04 -0.04 7.74 7.65 1dduA1 ILE 69 H 0.08 0.57 0.16 -0.55 8.25 8.50 1dduA1 ILE 69 HA -0.20 0.05 0.31 -0.75 4.18 3.59 1dduA1 ILE 69 HB -0.43 -0.04 0.09 -0.04 1.89 1.46 1dduA1 ILE 69 HG12 0.01 0.25 0.18 -0.04 1.49 1.89 1dduA1 ILE 69 HG13 -0.16 -0.02 -0.17 -0.04 1.21 0.81 1dduA1 ILE 69 HG23 0.04 0.03 -0.12 -0.04 0.93 0.84 1dduA1 ILE 69 HD13 -0.00 0.02 -0.05 -0.04 0.88 0.81 1dduA1 ALA 70 H 0.05 0.10 -0.58 -0.55 8.40 7.42 1dduA1 ALA 70 HA 0.02 0.11 0.46 -0.75 4.34 4.17 1dduA1 ALA 70 HB3 0.08 0.03 0.02 -0.04 1.41 1.50 1dduA1 TYR 71 H 0.20 0.21 -0.07 -0.55 8.29 8.07 1dduA1 TYR 71 HA -0.01 0.10 0.41 -0.75 4.56 4.30 1dduA1 TYR 71 HB2 0.16 0.03 0.09 -0.04 3.06 3.29 1dduA1 TYR 71 HB3 -0.03 -0.02 0.07 -0.04 2.98 2.95 1dduA1 TYR 71 HD2 -0.08 -0.02 -0.09 -0.04 7.15 6.92 1dduA1 TYR 71 HE2 0.15 0.09 -0.03 -0.04 6.85 7.02 1dduA1 LEU 72 H -0.27 0.06 -0.35 -0.55 8.37 7.26 1dduA1 LEU 72 HA -0.42 0.05 0.23 -0.75 4.35 3.46 1dduA1 LEU 72 HB2 -0.43 0.11 0.05 -0.04 1.64 1.33 1dduA1 LEU 72 HB3 -0.26 -0.04 -0.05 -0.04 1.64 1.24 1dduA1 LEU 72 HG -1.34 -0.01 -0.06 -0.04 1.64 0.19 1dduA1 LEU 72 HD13 -0.94 -0.03 -0.11 -0.04 0.93 -0.18 1dduA1 LEU 72 HD23 -0.32 0.01 -0.16 -0.04 0.89 0.37 1dduA1 HIS 73 H -0.20 0.47 -0.13 -0.55 8.41 8.00 1dduA1 HIS 73 HA -0.10 0.08 0.59 -0.75 4.63 4.44 1dduA1 HIS 73 HB2 -0.06 0.08 0.19 -0.04 3.26 3.44 1dduA1 HIS 73 HB3 -0.06 -0.02 -0.02 -0.04 3.20 3.06 1dduA1 HIS 73 HD2 -0.05 0.16 0.03 -0.04 6.97 7.06 1dduA1 HIS 73 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 1dduA1 GLU 74 H -0.07 0.57 -0.02 -0.55 8.60 8.53 1dduA1 GLU 74 HA -0.07 -0.01 0.40 -0.75 4.29 3.85 1dduA1 GLU 74 HB2 -0.25 0.28 0.20 -0.04 2.09 2.28 1dduA1 GLU 74 HB3 -0.15 -0.05 0.06 -0.04 1.99 1.81 1dduA1 GLU 74 HG2 -0.02 -0.04 0.06 -0.04 2.34 2.29 1dduA1 GLU 74 HG3 -0.01 0.18 0.06 -0.04 2.34 2.53 1dduA1 ASN 75 H -0.33 0.19 -0.74 -0.55 8.53 7.11 1dduA1 ASN 75 HA -0.29 0.16 0.75 -0.75 4.76 4.62 1dduA1 ASN 75 HB2 -0.82 0.04 0.03 -0.04 2.88 2.09 1dduA1 ASN 75 HB3 -0.97 -0.06 0.12 -0.04 2.79 1.84 1dduA1 ASN 75 HD21 -0.24 -0.03 -0.05 -0.04 7.03 6.66 1dduA1 ASN 75 HD22 -0.37 0.01 0.02 -0.04 7.74 7.36 1dduA1 ASN 76 H -0.12 0.60 -0.12 -0.55 8.53 8.34 1dduA1 ASN 76 HA -0.04 0.05 0.32 -0.75 4.76 4.33 1dduA1 ASN 76 HB2 -0.06 0.17 0.07 -0.04 2.88 3.01 1dduA1 ASN 76 HB3 -0.01 -0.09 0.24 -0.04 2.79 2.89 1dduA1 ASN 76 HD21 -0.06 0.00 -0.06 -0.04 7.03 6.86 1dduA1 ASN 76 HD22 -0.10 -0.01 -0.36 -0.04 7.74 7.22 1dduA1 VAL 77 H -0.08 0.72 0.05 -0.55 8.24 8.38 1dduA1 VAL 77 HA 0.05 0.06 0.86 -0.75 4.13 4.35 1dduA1 VAL 77 HB -0.11 0.03 0.11 -0.04 2.12 2.11 1dduA1 VAL 77 HG13 0.05 -0.06 0.03 -0.04 0.97 0.95 1dduA1 VAL 77 HG23 -0.03 0.04 -0.23 -0.04 0.95 0.69 1dduA1 THR 78 H 0.06 0.18 0.10 -0.55 8.28 8.07 1dduA1 THR 78 HA 0.12 0.20 0.76 -0.75 4.39 4.72 1dduA1 THR 78 HB 0.05 -0.01 0.15 -0.04 4.32 4.47 1dduA1 THR 78 HG23 0.04 0.03 -0.19 -0.04 1.22 1.07 1dduA1 ILE 79 H 0.05 0.12 -0.01 -0.55 8.25 7.87 1dduA1 ILE 79 HA -0.01 0.13 0.30 -0.75 4.18 3.85 1dduA1 ILE 79 HB -0.28 0.05 0.07 -0.04 1.89 1.69 1dduA1 ILE 79 HG12 0.07 -0.08 -0.01 -0.04 1.49 1.43 1dduA1 ILE 79 HG13 -0.18 0.04 -0.23 -0.04 1.21 0.79 1dduA1 ILE 79 HG23 0.05 -0.01 0.06 -0.04 0.93 0.99 1dduA1 ILE 79 HD13 0.19 0.01 -0.04 -0.04 0.88 1.00 1dduA1 TRP 80 H 0.24 0.05 -0.35 -0.55 7.97 7.37 1dduA1 TRP 80 HA 0.53 0.25 0.92 -0.75 4.62 5.57 1dduA1 TRP 80 HB2 -0.01 -0.03 -0.05 -0.04 3.23 3.10 1dduA1 TRP 80 HB3 0.24 0.04 -0.02 -0.04 3.23 3.45 1dduA1 TRP 80 HD1 -0.14 -0.03 -0.12 -0.04 7.22 6.88 1dduA1 TRP 80 HE1 0.47 0.01 -0.08 -0.04 10.20 10.56 1dduA1 TRP 80 HE3 0.38 -0.03 0.04 -0.04 7.59 7.95 1dduA1 TRP 80 HZ2 0.48 -0.02 -0.03 -0.04 7.44 7.83 1dduA1 TRP 80 HZ3 -0.18 0.03 -0.02 -0.04 7.13 6.92 1dduA1 TRP 80 HH2 0.27 -0.03 -0.03 -0.04 7.19 7.36 1dduA1 ASP 81 H 0.20 0.25 -0.18 -0.55 8.40 8.11 1dduA1 ASP 81 HA 0.17 0.03 0.18 -0.75 4.63 4.25 1dduA1 ASP 81 HB2 0.05 0.06 0.10 -0.04 2.71 2.88 1dduA1 ASP 81 HB3 0.06 0.07 -0.03 -0.04 2.70 2.76 1dduA1 GLU 82 H -0.20 0.09 -0.22 -0.55 8.60 7.73 1dduA1 GLU 82 HA -0.29 0.09 0.34 -0.75 4.29 3.68 1dduA1 GLU 82 HB2 -1.40 -0.03 0.01 -0.04 2.09 0.63 1dduA1 GLU 82 HB3 -1.45 0.03 -0.09 -0.04 1.99 0.45 1dduA1 GLU 82 HG2 -0.49 0.00 -0.02 -0.04 2.34 1.79 1dduA1 GLU 82 HG3 -0.34 0.03 0.03 -0.04 2.34 2.03 1dduA1 TRP 83 H 0.31 0.32 -0.25 -0.55 7.97 7.81 1dduA1 TRP 83 HA 0.14 0.17 0.65 -0.75 4.62 4.82 1dduA1 TRP 83 HB2 0.50 0.04 0.07 -0.04 3.23 3.80 1dduA1 TRP 83 HB3 0.28 -0.02 0.02 -0.04 3.23 3.47 1dduA1 TRP 83 HD1 0.15 0.12 -0.05 -0.04 7.22 7.40 1dduA1 TRP 83 HE1 0.09 -0.05 -0.03 -0.04 10.20 10.17 1dduA1 TRP 83 HE3 0.21 0.07 0.02 -0.04 7.59 7.85 1dduA1 TRP 83 HZ2 0.01 0.16 0.00 -0.04 7.44 7.57 1dduA1 TRP 83 HZ3 -0.20 0.27 0.06 -0.04 7.13 7.22 1dduA1 TRP 83 HH2 -0.09 -0.04 -0.02 -0.04 7.19 7.00 1dduA1 ALA 84 H 0.22 0.27 -0.20 -0.55 8.40 8.14 1dduA1 ALA 84 HA 0.17 0.15 0.38 -0.75 4.34 4.28 1dduA1 ALA 84 HB3 0.15 -0.05 -0.14 -0.04 1.41 1.33 1dduA1 ASP 85 H 0.08 0.46 0.17 -0.55 8.40 8.57 1dduA1 ASP 85 HA 0.05 0.20 0.35 -0.75 4.63 4.48 1dduA1 ASP 85 HB2 0.03 -0.09 0.22 -0.04 2.71 2.83 1dduA1 ASP 85 HB3 0.05 0.18 0.16 -0.04 2.70 3.05 1dduA1 GLU 86 H 0.03 0.16 0.17 -0.55 8.60 8.41 1dduA1 GLU 86 HA 0.03 0.14 0.29 -0.75 4.29 4.00 1dduA1 GLU 86 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 1dduA1 GLU 86 HB3 0.02 0.05 0.09 -0.04 1.99 2.10 1dduA1 GLU 86 HG2 0.01 0.03 0.06 -0.04 2.34 2.40 1dduA1 GLU 86 HG3 0.02 0.05 0.08 -0.04 2.34 2.45 1dduA1 ASN 87 H 0.03 -0.00 -0.25 -0.55 8.53 7.77 1dduA1 ASN 87 HA 0.04 0.23 0.66 -0.75 4.76 4.94 1dduA1 ASN 87 HB2 0.03 -0.08 0.04 -0.04 2.88 2.83 1dduA1 ASN 87 HB3 0.03 0.04 0.17 -0.04 2.79 2.99 1dduA1 ASN 87 HD21 0.02 0.04 -0.07 -0.04 7.03 6.98 1dduA1 ASN 87 HD22 0.02 0.11 -0.23 -0.04 7.74 7.61 1dduA1 GLY 88 H 0.06 0.61 -0.40 -0.55 8.43 8.15 1dduA1 GLY 88 HA2 0.07 0.13 0.23 -0.51 4.01 3.92 1dduA1 GLY 88 HA3 0.06 0.03 0.49 -0.51 4.01 4.08 1dduA1 ASP 89 H 0.05 0.01 -0.46 -0.55 8.40 7.45 1dduA1 ASP 89 HA 0.06 0.10 0.53 -0.75 4.63 4.56 1dduA1 ASP 89 HB2 0.03 -0.04 0.07 -0.04 2.71 2.73 1dduA1 ASP 89 HB3 0.01 -0.06 0.03 -0.04 2.70 2.64 1dduA1 LEU 90 H 0.02 0.45 0.39 -0.55 8.37 8.68 1dduA1 LEU 90 HA 0.06 0.21 0.87 -0.75 4.35 4.74 1dduA1 LEU 90 HB2 -0.07 0.16 0.22 -0.04 1.64 1.91 1dduA1 LEU 90 HB3 -0.12 -0.10 0.20 -0.04 1.64 1.58 1dduA1 LEU 90 HG 0.13 0.02 -0.21 -0.04 1.64 1.54 1dduA1 LEU 90 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.75 1dduA1 LEU 90 HD23 0.28 0.05 -0.17 -0.04 0.89 1.00 1dduA1 GLY 91 H -0.03 -0.07 0.06 -0.55 8.43 7.84 1dduA1 GLY 91 HA2 -0.06 0.02 0.38 -0.51 4.01 3.84 1dduA1 GLY 91 HA3 -0.07 0.41 0.65 -0.51 4.01 4.48 1dduA1 PRO 92 HA -0.17 0.03 0.28 -0.51 4.44 4.08 1dduA1 PRO 92 HB2 -0.21 0.02 0.20 -0.04 2.28 2.26 1dduA1 PRO 92 HB3 -0.15 0.04 0.13 -0.04 2.02 2.00 1dduA1 PRO 92 HG2 -0.13 0.04 0.09 -0.04 2.03 1.99 1dduA1 PRO 92 HG3 -0.11 -0.00 0.07 -0.04 2.03 1.95 1dduA1 PRO 92 HD2 -0.14 0.14 -0.19 -0.04 3.68 3.44 1dduA1 PRO 92 HD3 -0.10 0.17 0.23 -0.04 3.65 3.91 1dduA1 VAL 93 H -0.27 0.48 0.11 -0.55 8.24 8.01 1dduA1 VAL 93 HA -0.42 0.21 0.44 -0.75 4.13 3.60 1dduA1 VAL 93 HB -0.72 -0.22 0.21 -0.04 2.12 1.35 1dduA1 VAL 93 HG13 -0.28 0.06 -0.01 -0.04 0.97 0.69 1dduA1 VAL 93 HG23 -0.43 0.02 0.03 -0.04 0.95 0.53 1dduA1 TYR 94 H -1.11 0.11 0.13 -0.55 8.29 6.88 1dduA1 TYR 94 HA -0.49 0.06 0.27 -0.75 4.56 3.65 1dduA1 TYR 94 HB2 -1.37 -0.01 0.09 -0.04 3.06 1.72 1dduA1 TYR 94 HB3 -1.59 0.06 0.00 -0.04 2.98 1.41 1dduA1 TYR 94 HD2 -0.30 0.05 0.05 -0.04 7.15 6.91 1dduA1 TYR 94 HE2 -0.00 0.00 -0.01 -0.04 6.85 6.80 1dduA1 GLY 95 H -0.58 0.07 -0.16 -0.55 8.43 7.22 1dduA1 GLY 95 HA2 -0.45 0.20 0.39 -0.51 4.01 3.64 1dduA1 GLY 95 HA3 -0.45 0.15 0.15 -0.51 4.01 3.35 1dduA1 LYS 96 H -0.29 0.22 -0.21 -0.55 8.42 7.59 1dduA1 LYS 96 HA -0.07 0.08 0.48 -0.75 4.32 4.05 1dduA1 LYS 96 HB2 -0.14 -0.03 0.03 -0.04 1.87 1.68 1dduA1 LYS 96 HB3 -0.19 0.11 -0.04 -0.04 1.79 1.63 1dduA1 LYS 96 HG2 -0.11 -0.10 -0.00 -0.04 1.46 1.21 1dduA1 LYS 96 HG3 -0.08 0.08 -0.28 -0.04 1.46 1.13 1dduA1 LYS 96 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 1dduA1 LYS 96 HD3 -0.06 -0.08 0.01 -0.04 1.68 1.51 1dduA1 LYS 96 HE2 0.03 0.24 0.10 -0.04 2.99 3.32 1dduA1 LYS 96 HE3 0.06 -0.05 0.04 -0.04 2.99 3.00 1dduA1 GLN 97 H -0.11 0.37 -0.16 -0.55 8.47 8.01 1dduA1 GLN 97 HA 0.15 0.03 0.33 -0.75 4.36 4.12 1dduA1 GLN 97 HB2 0.14 -0.03 0.08 -0.04 2.15 2.29 1dduA1 GLN 97 HB3 0.38 0.06 0.12 -0.04 2.02 2.54 1dduA1 GLN 97 HG2 -0.19 0.14 0.05 -0.04 2.40 2.37 1dduA1 GLN 97 HG3 -0.12 0.16 0.14 -0.04 2.39 2.53 1dduA1 GLN 97 HE21 -0.32 -0.10 0.07 -0.04 6.97 6.57 1dduA1 GLN 97 HE22 -0.26 0.65 0.21 -0.04 7.69 8.24 1dduA1 TRP 98 H 0.23 0.52 -0.29 -0.55 7.97 7.88 1dduA1 TRP 98 HA 0.12 0.01 0.44 -0.75 4.62 4.43 1dduA1 TRP 98 HB2 0.08 0.23 0.06 -0.04 3.23 3.56 1dduA1 TRP 98 HB3 0.14 -0.13 -0.11 -0.04 3.23 3.10 1dduA1 TRP 98 HD1 0.14 -0.04 -0.27 -0.04 7.22 7.01 1dduA1 TRP 98 HE1 0.28 -0.06 -0.16 -0.04 10.20 10.22 1dduA1 TRP 98 HE3 0.21 0.08 -0.22 -0.04 7.59 7.62 1dduA1 TRP 98 HZ2 0.30 -0.03 -0.10 -0.04 7.44 7.57 1dduA1 TRP 98 HZ3 0.23 0.02 -0.15 -0.04 7.13 7.19 1dduA1 TRP 98 HH2 0.02 -0.03 -0.10 -0.04 7.19 7.03 1dduA1 ARG 99 H 0.20 0.44 -0.07 -0.55 8.46 8.48 1dduA1 ARG 99 HA 0.17 -0.07 0.97 -0.75 4.34 4.65 1dduA1 ARG 99 HB2 0.03 0.09 0.08 -0.04 1.90 2.07 1dduA1 ARG 99 HB3 0.00 -0.06 0.07 -0.04 1.80 1.77 1dduA1 ARG 99 HG2 0.17 0.18 0.03 -0.04 1.67 2.01 1dduA1 ARG 99 HG3 0.02 0.02 -0.26 -0.04 1.67 1.42 1dduA1 ARG 99 HD2 0.33 -0.13 -0.17 -0.04 3.22 3.21 1dduA1 ARG 99 HD3 0.35 0.20 -0.02 -0.04 3.22 3.70 1dduA1 ALA 100 H 0.16 0.52 -0.12 -0.55 8.40 8.42 1dduA1 ALA 100 HA 0.18 0.05 0.46 -0.75 4.34 4.29 1dduA1 ALA 100 HB3 0.05 -0.00 -0.02 -0.04 1.41 1.40 1dduA1 TRP 101 H 0.33 0.39 0.14 -0.55 7.97 8.29 1dduA1 TRP 101 HA 0.03 0.09 0.68 -0.75 4.62 4.66 1dduA1 TRP 101 HB2 0.05 0.28 0.25 -0.04 3.23 3.76 1dduA1 TRP 101 HB3 0.03 -0.12 0.23 -0.04 3.23 3.32 1dduA1 TRP 101 HD1 -0.04 -0.03 -0.66 -0.04 7.22 6.45 1dduA1 TRP 101 HE1 -0.02 -0.05 -0.05 -0.04 10.20 10.04 1dduA1 TRP 101 HE3 0.06 0.18 0.06 -0.04 7.59 7.85 1dduA1 TRP 101 HZ2 0.02 -0.05 0.00 -0.04 7.44 7.37 1dduA1 TRP 101 HZ3 0.10 -0.05 -0.48 -0.04 7.13 6.66 1dduA1 TRP 101 HH2 0.09 0.06 -0.13 -0.04 7.19 7.17 1dduA1 PRO 102 HA -0.48 0.23 0.64 -0.51 4.44 4.32 1dduA1 PRO 102 HB2 -0.17 0.05 0.01 -0.04 2.28 2.13 1dduA1 PRO 102 HB3 -0.17 0.03 0.10 -0.04 2.02 1.93 1dduA1 PRO 102 HG2 -0.30 -0.06 0.10 -0.04 2.03 1.73 1dduA1 PRO 102 HG3 -0.15 0.01 0.07 -0.04 2.03 1.92 1dduA1 PRO 102 HD2 -0.21 0.01 0.31 -0.04 3.68 3.75 1dduA1 PRO 102 HD3 0.04 0.30 0.22 -0.04 3.65 4.18 1dduA1 THR 103 H -0.15 0.48 0.12 -0.55 8.28 8.18 1dduA1 THR 103 HA 0.14 0.20 0.73 -0.75 4.39 4.71 1dduA1 THR 103 HB 0.05 0.00 0.09 -0.04 4.32 4.42 1dduA1 THR 103 HG23 0.05 0.06 -0.24 -0.04 1.22 1.04 1dduA1 PRO 104 HA -0.01 0.14 0.70 -0.51 4.44 4.77 1dduA1 PRO 104 HB2 0.02 -0.02 0.12 -0.04 2.28 2.35 1dduA1 PRO 104 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1dduA1 PRO 104 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 1dduA1 PRO 104 HG3 0.02 0.07 0.02 -0.04 2.03 2.11 1dduA1 PRO 104 HD2 0.05 0.07 0.20 -0.04 3.68 3.96 1dduA1 PRO 104 HD3 0.10 0.18 0.13 -0.04 3.65 4.02 1dduA1 ASP 105 H 0.01 0.10 -0.12 -0.55 8.40 7.84 1dduA1 ASP 105 HA -0.00 0.26 0.79 -0.75 4.63 4.92 1dduA1 ASP 105 HB2 0.01 0.04 0.17 -0.04 2.71 2.89 1dduA1 ASP 105 HB3 0.01 0.02 0.04 -0.04 2.70 2.72 1dduA1 GLY 106 H -0.02 0.38 -0.52 -0.55 8.43 7.72 1dduA1 GLY 106 HA2 -0.02 0.07 0.29 -0.51 4.01 3.83 1dduA1 GLY 106 HA3 0.01 0.02 0.20 -0.51 4.01 3.73 1dduA1 ARG 107 H -0.01 0.01 -0.49 -0.55 8.46 7.42 1dduA1 ARG 107 HA 0.07 0.15 0.72 -0.75 4.34 4.53 1dduA1 ARG 107 HB2 0.01 -0.10 -0.00 -0.04 1.90 1.76 1dduA1 ARG 107 HB3 0.03 0.03 -0.01 -0.04 1.80 1.81 1dduA1 ARG 107 HG2 0.03 0.02 0.05 -0.04 1.67 1.73 1dduA1 ARG 107 HG3 0.03 0.06 0.01 -0.04 1.67 1.73 1dduA1 ARG 107 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 1dduA1 ARG 107 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 1dduA1 HIS 108 H 0.13 0.25 0.13 -0.55 8.41 8.38 1dduA1 HIS 108 HA 0.10 0.29 0.47 -0.75 4.63 4.74 1dduA1 HIS 108 HB2 0.03 -0.04 0.02 -0.04 3.26 3.23 1dduA1 HIS 108 HB3 0.05 0.02 -0.09 -0.04 3.20 3.14 1dduA1 HIS 108 HD2 0.02 0.03 -0.32 -0.04 6.97 6.65 1dduA1 HIS 108 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.64 1dduA1 ILE 109 H 0.17 0.50 0.11 -0.55 8.25 8.48 1dduA1 ILE 109 HA 0.05 0.09 0.86 -0.75 4.18 4.43 1dduA1 ILE 109 HB -0.01 0.06 0.11 -0.04 1.89 2.01 1dduA1 ILE 109 HG12 -0.01 0.02 -0.05 -0.04 1.49 1.40 1dduA1 ILE 109 HG13 0.03 -0.09 -0.36 -0.04 1.21 0.75 1dduA1 ILE 109 HG23 -0.07 -0.01 -0.20 -0.04 0.93 0.61 1dduA1 ILE 109 HD13 -0.07 0.01 -0.08 -0.04 0.88 0.70 1dduA1 ASP 110 H 0.05 0.17 0.13 -0.55 8.40 8.20 1dduA1 ASP 110 HA 0.11 0.24 0.84 -0.75 4.63 5.06 1dduA1 ASP 110 HB2 0.05 0.24 0.10 -0.04 2.71 3.06 1dduA1 ASP 110 HB3 0.06 -0.07 0.24 -0.04 2.70 2.89 1dduA1 GLN 111 H 0.11 0.63 0.20 -0.55 8.47 8.87 1dduA1 GLN 111 HA -0.04 0.03 0.28 -0.75 4.36 3.88 1dduA1 GLN 111 HB2 0.03 0.18 0.22 -0.04 2.15 2.54 1dduA1 GLN 111 HB3 -0.15 -0.05 0.21 -0.04 2.02 1.99 1dduA1 GLN 111 HG2 -0.14 -0.07 -0.01 -0.04 2.40 2.15 1dduA1 GLN 111 HG3 0.05 0.16 0.07 -0.04 2.39 2.62 1dduA1 GLN 111 HE21 0.30 0.30 0.12 -0.04 6.97 7.64 1dduA1 GLN 111 HE22 0.35 0.52 0.15 -0.04 7.69 8.67 1dduA1 ILE 112 H 0.16 0.19 -0.08 -0.55 8.25 7.97 1dduA1 ILE 112 HA 0.03 0.16 0.74 -0.75 4.18 4.36 1dduA1 ILE 112 HB 0.44 -0.00 0.09 -0.04 1.89 2.37 1dduA1 ILE 112 HG12 0.33 0.11 -0.10 -0.04 1.49 1.79 1dduA1 ILE 112 HG13 0.46 0.06 -0.07 -0.04 1.21 1.62 1dduA1 ILE 112 HG23 0.07 0.00 -0.11 -0.04 0.93 0.85 1dduA1 ILE 112 HD13 -0.16 -0.00 -0.15 -0.04 0.88 0.53 1dduA1 THR 113 H 0.22 0.15 -0.01 -0.55 8.28 8.09 1dduA1 THR 113 HA 0.10 0.06 0.37 -0.75 4.39 4.18 1dduA1 THR 113 HB 0.11 0.03 0.07 -0.04 4.32 4.50 1dduA1 THR 113 HG23 0.39 0.01 0.05 -0.04 1.22 1.62 1dduA1 THR 114 H 0.04 0.37 -0.30 -0.55 8.28 7.84 1dduA1 THR 114 HA -0.00 0.04 0.52 -0.75 4.39 4.20 1dduA1 THR 114 HB -0.03 0.03 0.08 -0.04 4.32 4.37 1dduA1 THR 114 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.02 1dduA1 VAL 115 H -0.02 0.39 -0.21 -0.55 8.24 7.85 1dduA1 VAL 115 HA -0.04 0.00 0.46 -0.75 4.13 3.80 1dduA1 VAL 115 HB -0.03 0.24 0.24 -0.04 2.12 2.52 1dduA1 VAL 115 HG13 -0.12 -0.02 -0.12 -0.04 0.97 0.68 1dduA1 VAL 115 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.80 1dduA1 LEU 116 H -0.04 0.34 -0.40 -0.55 8.37 7.72 1dduA1 LEU 116 HA -0.11 0.07 0.53 -0.75 4.35 4.08 1dduA1 LEU 116 HB2 -0.02 0.08 0.11 -0.04 1.64 1.77 1dduA1 LEU 116 HB3 -0.05 0.01 -0.02 -0.04 1.64 1.54 1dduA1 LEU 116 HG -0.10 0.09 -0.04 -0.04 1.64 1.55 1dduA1 LEU 116 HD13 -0.11 -0.02 -0.04 -0.04 0.93 0.72 1dduA1 LEU 116 HD23 -0.14 0.00 -0.05 -0.04 0.89 0.67 1dduA1 ASN 117 H -0.02 0.43 -0.09 -0.55 8.53 8.30 1dduA1 ASN 117 HA -0.02 0.09 0.68 -0.75 4.76 4.76 1dduA1 ASN 117 HB2 -0.01 0.09 0.14 -0.04 2.88 3.06 1dduA1 ASN 117 HB3 -0.01 -0.05 0.05 -0.04 2.79 2.74 1dduA1 ASN 117 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1dduA1 ASN 117 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.70 1dduA1 GLN 118 H -0.03 0.45 -0.22 -0.55 8.47 8.11 1dduA1 GLN 118 HA -0.03 -0.00 0.50 -0.75 4.36 4.07 1dduA1 GLN 118 HB2 -0.03 0.09 0.13 -0.04 2.15 2.30 1dduA1 GLN 118 HB3 -0.02 0.01 -0.05 -0.04 2.02 1.92 1dduA1 GLN 118 HG2 -0.02 -0.06 -0.01 -0.04 2.40 2.26 1dduA1 GLN 118 HG3 -0.03 0.11 0.02 -0.04 2.39 2.46 1dduA1 GLN 118 HE21 -0.04 0.17 -0.01 -0.04 6.97 7.05 1dduA1 GLN 118 HE22 -0.02 -0.08 -0.06 -0.04 7.69 7.49 1dduA1 LEU 119 H -0.07 0.55 -0.10 -0.55 8.37 8.20 1dduA1 LEU 119 HA -0.06 -0.01 0.26 -0.75 4.35 3.79 1dduA1 LEU 119 HB2 -0.11 0.05 0.10 -0.04 1.64 1.64 1dduA1 LEU 119 HB3 -0.10 -0.00 -0.04 -0.04 1.64 1.46 1dduA1 LEU 119 HG -0.18 0.28 0.08 -0.04 1.64 1.77 1dduA1 LEU 119 HD13 -0.40 -0.03 -0.11 -0.04 0.93 0.35 1dduA1 LEU 119 HD23 -0.07 -0.03 -0.08 -0.04 0.89 0.67 1dduA1 LYS 120 H -0.05 0.28 -0.44 -0.55 8.42 7.66 1dduA1 LYS 120 HA -0.03 0.09 0.49 -0.75 4.32 4.11 1dduA1 LYS 120 HB2 -0.03 -0.00 0.09 -0.04 1.87 1.89 1dduA1 LYS 120 HB3 -0.03 0.11 0.22 -0.04 1.79 2.05 1dduA1 LYS 120 HG2 -0.02 -0.07 0.02 -0.04 1.46 1.35 1dduA1 LYS 120 HG3 -0.02 0.03 -0.17 -0.04 1.46 1.25 1dduA1 LYS 120 HD2 -0.01 -0.06 -0.09 -0.04 1.69 1.48 1dduA1 LYS 120 HD3 -0.02 0.04 -0.03 -0.04 1.68 1.63 1dduA1 LYS 120 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1dduA1 LYS 120 HE3 -0.02 0.06 0.01 -0.04 2.99 3.00 1dduA1 ASN 121 H -0.03 0.52 -0.06 -0.55 8.53 8.42 1dduA1 ASN 121 HA -0.02 0.16 0.80 -0.75 4.76 4.95 1dduA1 ASN 121 HB2 -0.02 0.08 0.08 -0.04 2.88 2.98 1dduA1 ASN 121 HB3 -0.01 -0.08 0.07 -0.04 2.79 2.72 1dduA1 ASN 121 HD21 -0.01 -0.06 0.03 -0.04 7.03 6.95 1dduA1 ASN 121 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 1dduA1 ASP 122 H -0.03 0.55 -0.03 -0.55 8.40 8.35 1dduA1 ASP 122 HA -0.02 0.08 0.59 -0.75 4.63 4.52 1dduA1 ASP 122 HB2 -0.02 0.04 -0.19 -0.04 2.71 2.51 1dduA1 ASP 122 HB3 -0.02 -0.03 0.18 -0.04 2.70 2.79 1dduA1 PRO 123 HA -0.04 0.07 0.46 -0.51 4.44 4.42 1dduA1 PRO 123 HB2 -0.06 -0.09 0.04 -0.04 2.28 2.12 1dduA1 PRO 123 HB3 -0.05 0.25 0.15 -0.04 2.02 2.34 1dduA1 PRO 123 HG2 -0.05 -0.07 -0.02 -0.04 2.03 1.85 1dduA1 PRO 123 HG3 -0.04 0.12 0.01 -0.04 2.03 2.08 1dduA1 PRO 123 HD2 -0.03 0.08 -0.15 -0.04 3.68 3.53 1dduA1 PRO 123 HD3 -0.03 0.31 -0.34 -0.04 3.65 3.55 1dduA1 ASP 124 H -0.04 0.08 -0.41 -0.55 8.40 7.48 1dduA1 ASP 124 HA -0.09 0.20 0.74 -0.75 4.63 4.72 1dduA1 ASP 124 HB2 -0.04 -0.01 0.03 -0.04 2.71 2.65 1dduA1 ASP 124 HB3 -0.03 -0.03 0.08 -0.04 2.70 2.68 1dduA1 SER 125 H -0.02 0.41 -0.33 -0.55 8.46 7.98 1dduA1 SER 125 HA -0.00 -0.01 0.56 -0.75 4.49 4.29 1dduA1 SER 125 HB2 -0.01 0.07 0.13 -0.04 3.95 4.10 1dduA1 SER 125 HB3 -0.00 0.13 0.05 -0.04 3.93 4.07 1dduA1 ARG 126 H 0.02 0.13 0.17 -0.55 8.46 8.23 1dduA1 ARG 126 HA 0.07 0.23 0.74 -0.75 4.34 4.63 1dduA1 ARG 126 HB2 0.03 -0.03 0.08 -0.04 1.90 1.94 1dduA1 ARG 126 HB3 0.04 -0.01 0.16 -0.04 1.80 1.96 1dduA1 ARG 126 HG2 0.07 0.01 0.02 -0.04 1.67 1.74 1dduA1 ARG 126 HG3 0.04 0.10 -0.05 -0.04 1.67 1.72 1dduA1 ARG 126 HD2 0.02 -0.03 0.04 -0.04 3.22 3.21 1dduA1 ARG 126 HD3 0.03 -0.03 0.03 -0.04 3.22 3.21 1dduA1 ARG 127 H 0.01 0.04 -0.29 -0.55 8.46 7.68 1dduA1 ARG 127 HA 0.00 0.18 0.69 -0.75 4.34 4.46 1dduA1 ARG 127 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 1dduA1 ARG 127 HB3 -0.02 0.01 0.20 -0.04 1.80 1.94 1dduA1 ARG 127 HG2 -0.00 0.04 -0.02 -0.04 1.67 1.64 1dduA1 ARG 127 HG3 0.00 -0.07 -0.20 -0.04 1.67 1.35 1dduA1 ARG 127 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1dduA1 ARG 127 HD3 -0.02 0.01 0.01 -0.04 3.22 3.19 1dduA1 ILE 128 H 0.03 0.29 -0.33 -0.55 8.25 7.69 1dduA1 ILE 128 HA -0.01 0.14 0.70 -0.75 4.18 4.26 1dduA1 ILE 128 HB 0.13 0.16 0.21 -0.04 1.89 2.35 1dduA1 ILE 128 HG12 0.01 -0.03 -0.13 -0.04 1.49 1.30 1dduA1 ILE 128 HG13 0.03 -0.16 -0.21 -0.04 1.21 0.82 1dduA1 ILE 128 HG23 0.11 -0.02 0.01 -0.04 0.93 1.00 1dduA1 ILE 128 HD13 0.03 0.05 -0.08 -0.04 0.88 0.83 1dduA1 ILE 129 H -0.11 0.38 0.04 -0.55 8.25 8.01 1dduA1 ILE 129 HA -0.36 0.32 0.95 -0.75 4.18 4.33 1dduA1 ILE 129 HB -0.19 0.02 -0.02 -0.04 1.89 1.66 1dduA1 ILE 129 HG12 -0.33 0.03 -0.18 -0.04 1.49 0.97 1dduA1 ILE 129 HG13 -0.10 -0.09 -0.48 -0.04 1.21 0.49 1dduA1 ILE 129 HG23 -0.69 -0.02 -0.22 -0.04 0.93 -0.05 1dduA1 ILE 129 HD13 0.10 0.00 -0.08 -0.04 0.88 0.86 1dduA1 VAL 130 H -0.84 0.54 0.36 -0.55 8.24 7.75 1dduA1 VAL 130 HA -0.42 0.14 0.70 -0.75 4.13 3.79 1dduA1 VAL 130 HB -2.07 -0.05 0.10 -0.04 2.12 0.06 1dduA1 VAL 130 HG13 -0.79 -0.01 -0.15 -0.04 0.97 -0.02 1dduA1 VAL 130 HG23 -0.35 0.02 -0.11 -0.04 0.95 0.46 1dduA1 SER 131 H -0.17 0.29 0.09 -0.55 8.46 8.12 1dduA1 SER 131 HA 0.09 0.17 1.15 -0.75 4.49 5.15 1dduA1 SER 131 HB2 0.11 0.01 -0.03 -0.04 3.95 4.00 1dduA1 SER 131 HB3 0.05 0.03 0.06 -0.04 3.93 4.02 1dduA1 ALA 132 H 0.45 0.58 0.22 -0.55 8.40 9.10 1dduA1 ALA 132 HA 0.43 0.18 0.80 -0.75 4.34 4.99 1dduA1 ALA 132 HB3 0.40 -0.00 0.08 -0.04 1.41 1.85 1dduA1 TRP 133 H 0.58 0.17 -0.04 -0.55 7.97 8.14 1dduA1 TRP 133 HA 0.08 0.12 0.40 -0.75 4.62 4.46 1dduA1 TRP 133 HB2 0.20 0.01 0.11 -0.04 3.23 3.51 1dduA1 TRP 133 HB3 0.22 -0.01 0.19 -0.04 3.23 3.59 1dduA1 TRP 133 HD1 0.09 -0.03 0.04 -0.04 7.22 7.28 1dduA1 TRP 133 HE1 0.03 -0.01 -0.03 -0.04 10.20 10.15 1dduA1 TRP 133 HE3 0.10 0.01 -0.02 -0.04 7.59 7.64 1dduA1 TRP 133 HZ2 0.03 -0.01 -0.02 -0.04 7.44 7.41 1dduA1 TRP 133 HZ3 0.07 0.06 -0.10 -0.04 7.13 7.12 1dduA1 TRP 133 HH2 0.05 -0.01 -0.03 -0.04 7.19 7.15 1dduA1 ASN 134 H -0.33 0.47 0.06 -0.55 8.53 8.19 1dduA1 ASN 134 HA -0.30 0.10 0.83 -0.75 4.76 4.64 1dduA1 ASN 134 HB2 -2.21 0.10 0.02 -0.04 2.88 0.75 1dduA1 ASN 134 HB3 -0.75 0.07 0.17 -0.04 2.79 2.25 1dduA1 ASN 134 HD21 -0.72 0.07 -0.04 -0.04 7.03 6.30 1dduA1 ASN 134 HD22 -1.11 0.08 0.03 -0.04 7.74 6.70 1dduA1 VAL 135 H -0.11 0.27 0.13 -0.55 8.24 7.98 1dduA1 VAL 135 HA -0.36 0.07 0.41 -0.75 4.13 3.49 1dduA1 VAL 135 HB 0.02 -0.01 0.15 -0.04 2.12 2.24 1dduA1 VAL 135 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 1dduA1 VAL 135 HG23 0.22 0.04 0.04 -0.04 0.95 1.21 1dduA1 GLY 136 H -0.19 0.09 -0.13 -0.55 8.43 7.66 1dduA1 GLY 136 HA2 -0.12 0.07 0.36 -0.51 4.01 3.82 1dduA1 GLY 136 HA3 -0.16 0.07 0.24 -0.51 4.01 3.65 1dduA1 GLU 137 H -0.34 0.34 -0.40 -0.55 8.60 7.65 1dduA1 GLU 137 HA -0.18 0.23 1.00 -0.75 4.29 4.58 1dduA1 GLU 137 HB2 -0.35 0.07 0.07 -0.04 2.09 1.84 1dduA1 GLU 137 HB3 -0.23 -0.03 0.17 -0.04 1.99 1.87 1dduA1 GLU 137 HG2 -0.19 0.07 -0.05 -0.04 2.34 2.14 1dduA1 GLU 137 HG3 -0.31 -0.08 -0.25 -0.04 2.34 1.65 1dduA1 LEU 138 H -0.28 0.35 -0.05 -0.55 8.37 7.85 1dduA1 LEU 138 HA -0.31 0.07 0.25 -0.75 4.35 3.60 1dduA1 LEU 138 HB2 -0.29 0.17 0.22 -0.04 1.64 1.69 1dduA1 LEU 138 HB3 -0.21 0.00 -0.02 -0.04 1.64 1.37 1dduA1 LEU 138 HG -0.54 -0.05 0.02 -0.04 1.64 1.04 1dduA1 LEU 138 HD13 -0.88 0.07 -0.00 -0.04 0.93 0.07 1dduA1 LEU 138 HD23 -0.76 -0.01 0.02 -0.04 0.89 0.10 1dduA1 ASP 139 H -0.13 0.11 -0.27 -0.55 8.40 7.56 1dduA1 ASP 139 HA -0.06 0.11 0.35 -0.75 4.63 4.27 1dduA1 ASP 139 HB2 -0.04 0.02 0.01 -0.04 2.71 2.66 1dduA1 ASP 139 HB3 -0.05 -0.02 0.05 -0.04 2.70 2.63 1dduA1 LYS 140 H -0.11 0.28 -0.31 -0.55 8.42 7.72 1dduA1 LYS 140 HA -0.05 0.13 0.74 -0.75 4.32 4.38 1dduA1 LYS 140 HB2 -0.11 0.11 0.08 -0.04 1.87 1.91 1dduA1 LYS 140 HB3 -0.07 -0.08 0.20 -0.04 1.79 1.79 1dduA1 LYS 140 HG2 -0.06 -0.01 -0.03 -0.04 1.46 1.31 1dduA1 LYS 140 HG3 -0.10 -0.01 0.03 -0.04 1.46 1.35 1dduA1 LYS 140 HD2 -0.06 -0.04 0.05 -0.04 1.69 1.60 1dduA1 LYS 140 HD3 -0.07 -0.00 0.03 -0.04 1.68 1.60 1dduA1 LYS 140 HE2 -0.11 0.03 0.08 -0.04 2.99 2.94 1dduA1 LYS 140 HE3 -0.11 0.02 0.08 -0.04 2.99 2.93 1dduA1 MET 141 H -0.10 0.38 -0.43 -0.55 8.47 7.77 1dduA1 MET 141 HA -0.10 0.07 0.78 -0.75 4.52 4.50 1dduA1 MET 141 HB2 -0.15 0.14 0.01 -0.04 2.15 2.10 1dduA1 MET 141 HB3 -0.17 -0.01 -0.04 -0.04 2.03 1.77 1dduA1 MET 141 HG2 -0.21 -0.08 -0.32 -0.04 2.63 1.97 1dduA1 MET 141 HG3 -0.22 0.19 -0.15 -0.04 2.56 2.34 1dduA1 MET 141 HE3 -0.35 0.01 -0.07 -0.04 2.10 1.64 1dduA1 ALA 142 H -0.04 0.50 0.24 -0.55 8.40 8.55 1dduA1 ALA 142 HA 0.09 0.06 0.34 -0.75 4.34 4.08 1dduA1 ALA 142 HB3 0.17 -0.04 0.17 -0.04 1.41 1.67 1dduA1 LEU 143 H 0.03 0.19 0.02 -0.55 8.37 8.05 1dduA1 LEU 143 HA 0.09 0.13 0.59 -0.75 4.35 4.41 1dduA1 LEU 143 HB2 -0.01 0.05 -0.12 -0.04 1.64 1.51 1dduA1 LEU 143 HB3 0.13 -0.08 -0.01 -0.04 1.64 1.64 1dduA1 LEU 143 HG 0.07 0.13 -0.03 -0.04 1.64 1.76 1dduA1 LEU 143 HD13 0.05 -0.01 0.06 -0.04 0.93 0.99 1dduA1 LEU 143 HD23 -0.43 -0.03 -0.03 -0.04 0.89 0.37 1dduA1 ALA 144 H 0.09 0.08 0.06 -0.55 8.40 8.08 1dduA1 ALA 144 HA -0.08 0.19 0.59 -0.75 4.34 4.28 1dduA1 ALA 144 HB3 0.16 0.00 0.03 -0.04 1.41 1.56 1dduA1 PRO 145 HA 0.05 -0.07 0.33 -0.51 4.44 4.23 1dduA1 PRO 145 HB2 0.42 -0.02 -0.05 -0.04 2.28 2.60 1dduA1 PRO 145 HB3 0.10 0.03 -0.09 -0.04 2.02 2.02 1dduA1 PRO 145 HG2 -0.21 0.25 0.03 -0.04 2.03 2.06 1dduA1 PRO 145 HG3 -0.52 -0.05 0.06 -0.04 2.03 1.48 1dduA1 PRO 145 HD2 -0.30 0.08 0.15 -0.04 3.68 3.57 1dduA1 PRO 145 HD3 -0.24 0.25 0.24 -0.04 3.65 3.85 1dduA1 CYS 146 H 0.48 0.08 0.15 -0.55 8.50 8.66 1dduA1 CYS 146 HA 0.30 0.13 0.81 -0.75 4.58 5.08 1dduA1 CYS 146 HB2 0.44 -0.06 0.18 -0.04 2.97 3.49 1dduA1 CYS 146 HB3 0.31 0.11 0.11 -0.04 2.97 3.46 1dduA1 HIS 147 H 0.42 0.10 -0.00 -0.55 8.41 8.38 1dduA1 HIS 147 HA 0.25 0.12 0.71 -0.75 4.63 4.95 1dduA1 HIS 147 HB2 0.33 0.07 0.06 -0.04 3.26 3.67 1dduA1 HIS 147 HB3 0.30 -0.00 0.03 -0.04 3.20 3.48 1dduA1 HIS 147 HD2 0.23 -0.06 0.07 -0.04 6.97 7.17 1dduA1 HIS 147 HE1 -0.57 0.03 -0.03 -0.04 7.75 7.14 1dduA1 ALA 148 H 0.35 0.45 0.27 -0.55 8.40 8.92 1dduA1 ALA 148 HA 0.48 0.03 0.32 -0.75 4.34 4.41 1dduA1 ALA 148 HB3 0.35 0.05 0.05 -0.04 1.41 1.81 1dduA1 PHE 149 H 0.43 0.33 0.09 -0.55 8.34 8.64 1dduA1 PHE 149 HA 0.13 0.21 0.96 -0.75 4.62 5.18 1dduA1 PHE 149 HB2 0.12 -0.01 -0.42 -0.04 3.15 2.80 1dduA1 PHE 149 HB3 0.09 -0.03 0.03 -0.04 3.06 3.10 1dduA1 PHE 149 HD2 0.03 -0.04 -0.11 -0.04 7.28 7.12 1dduA1 PHE 149 HE2 -0.05 0.01 -0.10 -0.04 7.38 7.20 1dduA1 PHE 149 HZ -0.06 0.02 -0.08 -0.04 7.32 7.16 1dduA1 PHE 150 H -0.56 0.59 0.40 -0.55 8.34 8.22 1dduA1 PHE 150 HA -0.07 0.25 0.81 -0.75 4.62 4.86 1dduA1 PHE 150 HB2 -0.19 0.03 0.01 -0.04 3.15 2.96 1dduA1 PHE 150 HB3 -0.08 -0.08 -0.01 -0.04 3.06 2.85 1dduA1 PHE 150 HD2 -0.26 -0.01 -0.26 -0.04 7.28 6.71 1dduA1 PHE 150 HE2 -0.19 0.01 -0.13 -0.04 7.38 7.02 1dduA1 PHE 150 HZ -0.81 0.02 -0.11 -0.04 7.32 6.38 1dduA1 GLN 151 H -0.01 0.45 0.36 -0.55 8.47 8.72 1dduA1 GLN 151 HA -0.17 0.34 1.18 -0.75 4.36 4.96 1dduA1 GLN 151 HB2 -0.08 -0.06 -0.27 -0.04 2.15 1.70 1dduA1 GLN 151 HB3 0.01 -0.07 0.07 -0.04 2.02 1.99 1dduA1 GLN 151 HG2 0.07 0.20 -0.24 -0.04 2.40 2.39 1dduA1 GLN 151 HG3 -0.00 -0.04 -0.21 -0.04 2.39 2.09 1dduA1 GLN 151 HE21 0.06 -0.04 -0.01 -0.04 6.97 6.94 1dduA1 GLN 151 HE22 0.08 0.03 -0.07 -0.04 7.69 7.69 1dduA1 PHE 152 H 0.17 0.56 0.35 -0.55 8.34 8.86 1dduA1 PHE 152 HA 0.14 0.32 1.04 -0.75 4.62 5.36 1dduA1 PHE 152 HB2 0.05 -0.00 0.10 -0.04 3.15 3.25 1dduA1 PHE 152 HB3 0.07 -0.00 0.11 -0.04 3.06 3.20 1dduA1 PHE 152 HD2 0.06 0.09 -0.07 -0.04 7.28 7.32 1dduA1 PHE 152 HE2 0.13 -0.02 -0.14 -0.04 7.38 7.30 1dduA1 PHE 152 HZ 0.14 -0.04 -0.15 -0.04 7.32 7.23 1dduA1 TYR 153 H 0.34 0.47 0.44 -0.55 8.29 8.99 1dduA1 TYR 153 HA 0.08 0.20 0.80 -0.75 4.56 4.88 1dduA1 TYR 153 HB2 0.06 0.08 -0.24 -0.04 3.06 2.91 1dduA1 TYR 153 HB3 0.07 -0.12 -0.04 -0.04 2.98 2.85 1dduA1 TYR 153 HD2 0.04 -0.03 -0.13 -0.04 7.15 6.98 1dduA1 TYR 153 HE2 0.02 -0.05 -0.08 -0.04 6.85 6.69 1dduA1 VAL 154 H -0.38 0.39 0.26 -0.55 8.24 7.97 1dduA1 VAL 154 HA -0.04 0.31 1.06 -0.75 4.13 4.71 1dduA1 VAL 154 HB -0.14 0.12 0.08 -0.04 2.12 2.14 1dduA1 VAL 154 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 1dduA1 VAL 154 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.77 1dduA1 ALA 155 H -0.03 0.22 0.17 -0.55 8.40 8.21 1dduA1 ALA 155 HA -0.16 0.28 0.98 -0.75 4.34 4.68 1dduA1 ALA 155 HB3 0.13 -0.01 0.02 -0.04 1.41 1.51 1dduA1 ASP 156 H 0.03 0.15 0.04 -0.55 8.40 8.07 1dduA1 ASP 156 HA -0.01 0.25 0.95 -0.75 4.63 5.07 1dduA1 ASP 156 HB2 0.02 -0.03 0.16 -0.04 2.71 2.82 1dduA1 ASP 156 HB3 0.01 0.05 0.15 -0.04 2.70 2.87 1dduA1 GLY 157 H -0.02 0.30 -0.41 -0.55 8.43 7.76 1dduA1 GLY 157 HA2 -0.02 0.10 0.24 -0.51 4.01 3.82 1dduA1 GLY 157 HA3 -0.01 0.11 0.40 -0.51 4.01 4.00 1dduA1 LYS 158 H 0.00 -0.00 -0.11 -0.55 8.42 7.76 1dduA1 LYS 158 HA 0.01 0.29 0.71 -0.75 4.32 4.58 1dduA1 LYS 158 HB2 0.05 -0.20 -0.15 -0.04 1.87 1.52 1dduA1 LYS 158 HB3 0.04 0.01 -0.49 -0.04 1.79 1.31 1dduA1 LYS 158 HG2 0.02 0.07 -0.30 -0.04 1.46 1.20 1dduA1 LYS 158 HG3 0.02 0.23 -0.47 -0.04 1.46 1.20 1dduA1 LYS 158 HD2 0.04 -0.14 -0.10 -0.04 1.69 1.45 1dduA1 LYS 158 HD3 0.05 -0.06 -0.12 -0.04 1.68 1.50 1dduA1 LYS 158 HE2 0.02 0.08 -0.04 -0.04 2.99 3.01 1dduA1 LYS 158 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.89 1dduA1 LEU 159 H 0.03 0.70 0.26 -0.55 8.37 8.82 1dduA1 LEU 159 HA 0.10 0.29 0.90 -0.75 4.35 4.88 1dduA1 LEU 159 HB2 0.01 0.03 0.00 -0.04 1.64 1.65 1dduA1 LEU 159 HB3 0.04 0.02 0.21 -0.04 1.64 1.87 1dduA1 LEU 159 HG 0.26 0.02 -0.25 -0.04 1.64 1.63 1dduA1 LEU 159 HD13 -0.01 0.03 -0.06 -0.04 0.93 0.85 1dduA1 LEU 159 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 1dduA1 SER 160 H 0.22 0.81 0.52 -0.55 8.46 9.47 1dduA1 SER 160 HA 0.18 0.20 1.03 -0.75 4.49 5.15 1dduA1 SER 160 HB2 0.27 0.05 0.10 -0.04 3.95 4.33 1dduA1 SER 160 HB3 0.13 0.07 0.14 -0.04 3.93 4.23 1dduA1 CYS 161 H 0.19 0.62 0.45 -0.55 8.50 9.22 1dduA1 CYS 161 HA 0.01 0.41 0.97 -0.75 4.58 5.22 1dduA1 CYS 161 HB2 0.09 0.03 -0.28 -0.04 2.97 2.77 1dduA1 CYS 161 HB3 0.21 -0.07 0.02 -0.04 2.97 3.10 1dduA1 GLN 162 H 0.00 0.56 0.35 -0.55 8.47 8.84 1dduA1 GLN 162 HA -0.04 0.41 1.19 -0.75 4.36 5.17 1dduA1 GLN 162 HB2 -0.03 -0.03 0.04 -0.04 2.15 2.09 1dduA1 GLN 162 HB3 0.01 -0.03 0.20 -0.04 2.02 2.15 1dduA1 GLN 162 HG2 -0.01 -0.01 -0.25 -0.04 2.40 2.08 1dduA1 GLN 162 HG3 -0.09 0.10 0.02 -0.04 2.39 2.38 1dduA1 GLN 162 HE21 -0.05 -0.01 -0.07 -0.04 6.97 6.81 1dduA1 GLN 162 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.59 1dduA1 LEU 163 H -0.10 0.44 0.34 -0.55 8.37 8.50 1dduA1 LEU 163 HA 0.06 0.21 1.12 -0.75 4.35 4.98 1dduA1 LEU 163 HB2 -0.32 -0.00 0.02 -0.04 1.64 1.30 1dduA1 LEU 163 HB3 0.00 -0.03 0.14 -0.04 1.64 1.71 1dduA1 LEU 163 HG -0.12 -0.03 -0.33 -0.04 1.64 1.12 1dduA1 LEU 163 HD13 -0.04 0.02 -0.04 -0.04 0.93 0.82 1dduA1 LEU 163 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 1dduA1 TYR 164 H 0.19 0.73 0.37 -0.55 8.29 9.04 1dduA1 TYR 164 HA -0.29 0.30 0.89 -0.75 4.56 4.70 1dduA1 TYR 164 HB2 -0.03 0.03 -0.00 -0.04 3.06 3.02 1dduA1 TYR 164 HB3 0.06 -0.08 0.17 -0.04 2.98 3.08 1dduA1 TYR 164 HD2 -0.15 -0.05 -0.19 -0.04 7.15 6.72 1dduA1 TYR 164 HE2 -0.20 -0.02 -0.11 -0.04 6.85 6.48 1dduA1 GLN 165 H -0.78 0.82 0.24 -0.55 8.47 8.20 1dduA1 GLN 165 HA 0.08 0.21 1.02 -0.75 4.36 4.91 1dduA1 GLN 165 HB2 -0.06 -0.03 -0.07 -0.04 2.15 1.95 1dduA1 GLN 165 HB3 -0.22 -0.04 0.02 -0.04 2.02 1.74 1dduA1 GLN 165 HG2 0.20 0.12 -0.22 -0.04 2.40 2.46 1dduA1 GLN 165 HG3 0.27 0.01 -0.31 -0.04 2.39 2.32 1dduA1 GLN 165 HE21 0.27 -0.09 -0.09 -0.04 6.97 7.01 1dduA1 GLN 165 HE22 0.27 0.30 0.12 -0.04 7.69 8.34 1dduA1 ARG 166 H 0.09 0.52 0.32 -0.55 8.46 8.84 1dduA1 ARG 166 HA -0.10 0.04 0.63 -0.75 4.34 4.15 1dduA1 ARG 166 HB2 0.01 -0.02 0.13 -0.04 1.90 1.98 1dduA1 ARG 166 HB3 0.05 0.01 0.11 -0.04 1.80 1.93 1dduA1 ARG 166 HG2 0.10 0.09 0.15 -0.04 1.67 1.97 1dduA1 ARG 166 HG3 0.16 -0.07 0.28 -0.04 1.67 1.99 1dduA1 ARG 166 HD2 0.09 -0.08 -0.12 -0.04 3.22 3.07 1dduA1 ARG 166 HD3 -0.14 -0.02 -0.01 -0.04 3.22 3.00 1dduA1 SER 167 H 0.12 0.26 -0.08 -0.55 8.46 8.20 1dduA1 SER 167 HA 0.18 0.31 0.73 -0.75 4.49 4.95 1dduA1 SER 167 HB2 0.18 0.07 -0.21 -0.04 3.95 3.94 1dduA1 SER 167 HB3 0.21 -0.04 0.04 -0.04 3.93 4.11 1dduA1 CYS 168 H 0.03 0.67 0.22 -0.55 8.50 8.87 1dduA1 CYS 168 HA 0.14 0.13 0.92 -0.75 4.58 5.02 1dduA1 CYS 168 HB2 0.42 0.04 -0.29 -0.04 2.97 3.11 1dduA1 CYS 168 HB3 0.19 -0.02 0.07 -0.04 2.97 3.17 1dduA1 ASP 169 H 0.09 0.18 0.07 -0.55 8.40 8.19 1dduA1 ASP 169 HA -0.09 0.27 0.82 -0.75 4.63 4.87 1dduA1 ASP 169 HB2 0.39 0.11 0.13 -0.04 2.71 3.30 1dduA1 ASP 169 HB3 0.18 -0.09 0.29 -0.04 2.70 3.04 1dduA1 VAL 170 H -0.04 0.77 0.20 -0.55 8.24 8.61 1dduA1 VAL 170 HA 0.02 -0.04 0.16 -0.75 4.13 3.51 1dduA1 VAL 170 HB 0.03 -0.00 -0.04 -0.04 2.12 2.06 1dduA1 VAL 170 HG13 -0.14 0.01 -0.11 -0.04 0.97 0.69 1dduA1 VAL 170 HG23 -0.07 0.10 -0.06 -0.04 0.95 0.87 1dduA1 PHE 171 H 0.31 -0.02 -0.20 -0.55 8.34 7.87 1dduA1 PHE 171 HA 0.09 0.20 0.50 -0.75 4.62 4.65 1dduA1 PHE 171 HB2 0.05 -0.02 0.08 -0.04 3.15 3.21 1dduA1 PHE 171 HB3 -0.14 -0.08 0.10 -0.04 3.06 2.90 1dduA1 PHE 171 HD2 -0.23 -0.03 -0.15 -0.04 7.28 6.83 1dduA1 PHE 171 HE2 -0.07 0.11 -0.21 -0.04 7.38 7.17 1dduA1 PHE 171 HZ -0.03 0.04 -0.11 -0.04 7.32 7.18 1dduA1 LEU 172 H 0.26 -0.07 -0.02 -0.55 8.37 7.99 1dduA1 LEU 172 HA -0.04 0.26 0.63 -0.75 4.35 4.44 1dduA1 LEU 172 HB2 0.22 0.01 0.01 -0.04 1.64 1.84 1dduA1 LEU 172 HB3 0.20 -0.09 0.12 -0.04 1.64 1.82 1dduA1 LEU 172 HG -0.01 -0.04 -0.06 -0.04 1.64 1.49 1dduA1 LEU 172 HD13 0.03 0.02 0.02 -0.04 0.93 0.96 1dduA1 LEU 172 HD23 0.16 0.01 -0.05 -0.04 0.89 0.96 1dduA1 GLY 173 H 0.09 0.37 0.16 -0.55 8.43 8.50 1dduA1 GLY 173 HA2 -0.05 0.14 0.51 -0.51 4.01 4.09 1dduA1 GLY 173 HA3 0.04 -0.05 0.33 -0.51 4.01 3.82 1dduA1 LEU 174 H 0.02 0.37 -0.11 -0.55 8.37 8.10 1dduA1 LEU 174 HA -0.04 -0.04 0.33 -0.75 4.35 3.84 1dduA1 LEU 174 HB2 -0.07 -0.09 -0.12 -0.04 1.64 1.32 1dduA1 LEU 174 HB3 0.00 0.29 0.04 -0.04 1.64 1.94 1dduA1 LEU 174 HG -0.35 0.01 -0.24 -0.04 1.64 1.02 1dduA1 LEU 174 HD13 -0.78 -0.03 -0.11 -0.04 0.93 -0.02 1dduA1 LEU 174 HD23 -0.35 0.02 -0.10 -0.04 0.89 0.42 1dduA1 PRO 175 HA -0.39 0.01 0.51 -0.51 4.44 4.06 1dduA1 PRO 175 HB2 -0.07 0.05 -0.09 -0.04 2.28 2.13 1dduA1 PRO 175 HB3 -0.25 -0.01 0.03 -0.04 2.02 1.75 1dduA1 PRO 175 HG2 -0.29 0.22 0.01 -0.04 2.03 1.93 1dduA1 PRO 175 HG3 -0.77 -0.01 0.04 -0.04 2.03 1.25 1dduA1 PRO 175 HD2 -0.11 0.10 -0.44 -0.04 3.68 3.20 1dduA1 PRO 175 HD3 -0.14 0.26 0.00 -0.04 3.65 3.73 1dduA1 PHE 176 H 0.13 0.26 -0.53 -0.55 8.34 7.65 1dduA1 PHE 176 HA -0.10 0.04 0.50 -0.75 4.62 4.30 1dduA1 PHE 176 HB2 -0.06 0.15 0.17 -0.04 3.15 3.37 1dduA1 PHE 176 HB3 -0.04 -0.02 0.05 -0.04 3.06 3.01 1dduA1 PHE 176 HD2 -0.04 0.01 -0.05 -0.04 7.28 7.16 1dduA1 PHE 176 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.27 1dduA1 PHE 176 HZ 0.02 -0.08 -0.03 -0.04 7.32 7.19 1dduA1 ASN 177 H 0.11 0.50 0.13 -0.55 8.53 8.73 1dduA1 ASN 177 HA 0.08 0.01 0.39 -0.75 4.76 4.49 1dduA1 ASN 177 HB2 0.14 0.05 -0.02 -0.04 2.88 3.01 1dduA1 ASN 177 HB3 0.18 -0.04 0.03 -0.04 2.79 2.91 1dduA1 ASN 177 HD21 0.13 -0.02 -0.00 -0.04 7.03 7.10 1dduA1 ASN 177 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 1dduA1 ILE 178 H -0.11 0.49 -0.22 -0.55 8.25 7.86 1dduA1 ILE 178 HA 0.14 0.08 0.68 -0.75 4.18 4.33 1dduA1 ILE 178 HB -0.11 -0.03 0.04 -0.04 1.89 1.75 1dduA1 ILE 178 HG12 -0.44 -0.03 -0.02 -0.04 1.49 0.95 1dduA1 ILE 178 HG13 -0.42 0.13 -0.02 -0.04 1.21 0.86 1dduA1 ILE 178 HG23 -0.32 0.10 -0.07 -0.04 0.93 0.60 1dduA1 ILE 178 HD13 -1.08 -0.03 -0.06 -0.04 0.88 -0.33 1dduA1 ALA 179 H -0.27 0.39 -0.06 -0.55 8.40 7.92 1dduA1 ALA 179 HA -0.55 0.06 0.45 -0.75 4.34 3.53 1dduA1 ALA 179 HB3 -0.24 0.04 0.08 -0.04 1.41 1.24 1dduA1 SER 180 H -0.14 0.32 -0.38 -0.55 8.46 7.71 1dduA1 SER 180 HA -0.17 0.07 0.42 -0.75 4.49 4.06 1dduA1 SER 180 HB2 -0.08 0.17 0.09 -0.04 3.95 4.09 1dduA1 SER 180 HB3 -0.07 0.02 0.08 -0.04 3.93 3.93 1dduA1 TYR 181 H -0.07 0.40 -0.12 -0.55 8.29 7.96 1dduA1 TYR 181 HA -0.29 0.04 0.49 -0.75 4.56 4.05 1dduA1 TYR 181 HB2 -0.81 0.17 0.18 -0.04 3.06 2.55 1dduA1 TYR 181 HB3 -1.14 -0.01 -0.06 -0.04 2.98 1.72 1dduA1 TYR 181 HD2 -0.34 0.17 0.04 -0.04 7.15 6.98 1dduA1 TYR 181 HE2 -1.08 -0.02 -0.06 -0.04 6.85 5.65 1dduA1 ALA 182 H -0.43 0.58 -0.10 -0.55 8.40 7.90 1dduA1 ALA 182 HA -0.14 0.01 0.40 -0.75 4.34 3.85 1dduA1 ALA 182 HB3 -0.33 0.03 0.09 -0.04 1.41 1.16 1dduA1 LEU 183 H -0.03 0.33 -0.52 -0.55 8.37 7.61 1dduA1 LEU 183 HA 0.03 0.03 0.41 -0.75 4.35 4.06 1dduA1 LEU 183 HB2 0.01 0.06 0.06 -0.04 1.64 1.73 1dduA1 LEU 183 HB3 -0.15 0.16 0.12 -0.04 1.64 1.73 1dduA1 LEU 183 HG -0.44 -0.01 -0.16 -0.04 1.64 0.99 1dduA1 LEU 183 HD13 -0.83 -0.01 -0.03 -0.04 0.93 0.02 1dduA1 LEU 183 HD23 -0.47 -0.01 -0.09 -0.04 0.89 0.27 1dduA1 LEU 184 H -0.15 0.42 -0.10 -0.55 8.37 8.00 1dduA1 LEU 184 HA -0.08 0.03 0.50 -0.75 4.35 4.04 1dduA1 LEU 184 HB2 -0.20 0.05 0.10 -0.04 1.64 1.55 1dduA1 LEU 184 HB3 -0.19 0.09 0.15 -0.04 1.64 1.64 1dduA1 LEU 184 HG 0.10 -0.01 -0.17 -0.04 1.64 1.52 1dduA1 LEU 184 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1dduA1 LEU 184 HD23 -0.35 -0.01 -0.08 -0.04 0.89 0.41 1dduA1 VAL 185 H 0.00 0.60 -0.16 -0.55 8.24 8.14 1dduA1 VAL 185 HA 0.15 -0.02 0.34 -0.75 4.13 3.86 1dduA1 VAL 185 HB 0.04 0.15 0.10 -0.04 2.12 2.37 1dduA1 VAL 185 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.84 1dduA1 VAL 185 HG23 0.19 -0.01 -0.10 -0.04 0.95 1.00 1dduA1 HIS 186 H 0.21 0.38 -0.27 -0.55 8.41 8.18 1dduA1 HIS 186 HA 0.02 0.07 0.51 -0.75 4.63 4.48 1dduA1 HIS 186 HB2 -0.02 0.09 0.07 -0.04 3.26 3.36 1dduA1 HIS 186 HB3 0.01 -0.02 -0.00 -0.04 3.20 3.15 1dduA1 HIS 186 HD2 0.02 0.02 0.01 -0.04 6.97 6.98 1dduA1 HIS 186 HE1 0.24 -0.04 -0.04 -0.04 7.75 7.86 1dduA1 MET 187 H 0.00 0.36 -0.29 -0.55 8.47 8.00 1dduA1 MET 187 HA -0.08 0.07 0.50 -0.75 4.52 4.26 1dduA1 MET 187 HB2 -0.14 0.14 0.24 -0.04 2.15 2.36 1dduA1 MET 187 HB3 -0.29 -0.05 0.04 -0.04 2.03 1.69 1dduA1 MET 187 HG2 -0.95 -0.04 0.01 -0.04 2.63 1.60 1dduA1 MET 187 HG3 -0.16 0.05 0.01 -0.04 2.56 2.42 1dduA1 MET 187 HE3 -0.34 -0.02 -0.02 -0.04 2.10 1.67 1dduA1 MET 188 H -0.04 0.57 -0.03 -0.55 8.47 8.42 1dduA1 MET 188 HA -0.10 0.00 0.35 -0.75 4.52 4.02 1dduA1 MET 188 HB2 -0.13 0.05 0.05 -0.04 2.15 2.07 1dduA1 MET 188 HB3 -0.30 -0.00 -0.09 -0.04 2.03 1.60 1dduA1 MET 188 HG2 -0.09 0.06 -0.02 -0.04 2.63 2.55 1dduA1 MET 188 HG3 -0.32 -0.03 -0.12 -0.04 2.56 2.04 1dduA1 MET 188 HE3 -0.03 -0.01 -0.07 -0.04 2.10 1.95 1dduA1 ALA 189 H -0.03 0.46 -0.21 -0.55 8.40 8.08 1dduA1 ALA 189 HA -0.04 -0.04 0.40 -0.75 4.34 3.92 1dduA1 ALA 189 HB3 -0.03 0.07 -0.06 -0.04 1.41 1.35 1dduA1 GLN 190 H 0.03 0.41 -0.40 -0.55 8.47 7.97 1dduA1 GLN 190 HA 0.03 0.04 0.40 -0.75 4.36 4.08 1dduA1 GLN 190 HB2 0.09 0.14 0.18 -0.04 2.15 2.52 1dduA1 GLN 190 HB3 0.15 0.01 0.11 -0.04 2.02 2.24 1dduA1 GLN 190 HG2 0.04 -0.02 0.01 -0.04 2.40 2.39 1dduA1 GLN 190 HG3 0.05 -0.03 0.06 -0.04 2.39 2.43 1dduA1 GLN 190 HE21 0.00 0.07 -0.18 -0.04 6.97 6.82 1dduA1 GLN 190 HE22 0.02 -0.03 -0.06 -0.04 7.69 7.57 1dduA1 GLN 191 H 0.03 0.43 -0.11 -0.55 8.47 8.27 1dduA1 GLN 191 HA 0.01 0.08 0.41 -0.75 4.36 4.10 1dduA1 GLN 191 HB2 -0.03 0.06 0.12 -0.04 2.15 2.26 1dduA1 GLN 191 HB3 -0.02 -0.07 0.01 -0.04 2.02 1.90 1dduA1 GLN 191 HG2 0.14 0.19 0.03 -0.04 2.40 2.72 1dduA1 GLN 191 HG3 0.06 -0.20 -0.10 -0.04 2.39 2.11 1dduA1 GLN 191 HE21 -0.06 0.41 -0.26 -0.04 6.97 7.02 1dduA1 GLN 191 HE22 0.15 -0.06 -0.18 -0.04 7.69 7.56 1dduA1 CYS 192 H -0.03 0.43 -0.26 -0.55 8.50 8.09 1dduA1 CYS 192 HA -0.03 0.14 0.65 -0.75 4.58 4.58 1dduA1 CYS 192 HB2 -0.05 -0.03 -0.04 -0.04 2.97 2.80 1dduA1 CYS 192 HB3 -0.05 0.01 0.01 -0.04 2.97 2.90 1dduA1 ASP 193 H -0.01 0.29 -0.53 -0.55 8.40 7.60 1dduA1 ASP 193 HA -0.01 0.05 0.31 -0.75 4.63 4.23 1dduA1 ASP 193 HB2 -0.01 0.10 -0.10 -0.04 2.71 2.66 1dduA1 ASP 193 HB3 -0.01 -0.09 0.15 -0.04 2.70 2.71 1dduA1 LEU 194 H -0.02 0.41 -0.13 -0.55 8.37 8.09 1dduA1 LEU 194 HA -0.01 0.19 0.92 -0.75 4.35 4.69 1dduA1 LEU 194 HB2 -0.02 -0.08 -0.04 -0.04 1.64 1.46 1dduA1 LEU 194 HB3 -0.01 -0.09 -0.06 -0.04 1.64 1.44 1dduA1 LEU 194 HG -0.03 0.15 -0.23 -0.04 1.64 1.48 1dduA1 LEU 194 HD13 -0.03 -0.04 -0.16 -0.04 0.93 0.65 1dduA1 LEU 194 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.72 1dduA1 GLU 195 H -0.00 0.55 0.29 -0.55 8.60 8.89 1dduA1 GLU 195 HA -0.01 0.16 0.76 -0.75 4.29 4.45 1dduA1 GLU 195 HB2 0.01 0.21 0.18 -0.04 2.09 2.44 1dduA1 GLU 195 HB3 0.01 -0.05 0.10 -0.04 1.99 2.01 1dduA1 GLU 195 HG2 0.00 0.04 0.01 -0.04 2.34 2.36 1dduA1 GLU 195 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1dduA1 VAL 196 H -0.02 0.18 0.14 -0.55 8.24 7.99 1dduA1 VAL 196 HA -0.03 0.12 0.83 -0.75 4.13 4.28 1dduA1 VAL 196 HB -0.12 0.01 -0.02 -0.04 2.12 1.94 1dduA1 VAL 196 HG13 -0.46 0.03 -0.11 -0.04 0.97 0.39 1dduA1 VAL 196 HG23 -0.11 0.01 0.03 -0.04 0.95 0.84 1dduA1 GLY 197 H 0.05 0.58 0.14 -0.55 8.43 8.65 1dduA1 GLY 197 HA2 0.06 0.12 0.61 -0.51 4.01 4.29 1dduA1 GLY 197 HA3 0.09 -0.03 0.04 -0.51 4.01 3.60 1dduA1 ASP 198 H 0.11 0.12 0.11 -0.55 8.40 8.19 1dduA1 ASP 198 HA 0.13 0.17 1.41 -0.75 4.63 5.59 1dduA1 ASP 198 HB2 0.08 -0.04 -0.12 -0.04 2.71 2.58 1dduA1 ASP 198 HB3 0.10 0.13 -0.06 -0.04 2.70 2.83 1dduA1 PHE 199 H 0.30 0.57 0.33 -0.55 8.34 8.98 1dduA1 PHE 199 HA 0.08 0.26 1.04 -0.75 4.62 5.25 1dduA1 PHE 199 HB2 0.07 0.02 0.05 -0.04 3.15 3.25 1dduA1 PHE 199 HB3 0.15 -0.05 0.26 -0.04 3.06 3.38 1dduA1 PHE 199 HD2 -0.09 0.07 -0.02 -0.04 7.28 7.21 1dduA1 PHE 199 HE2 -0.13 -0.06 -0.08 -0.04 7.38 7.06 1dduA1 PHE 199 HZ 0.05 -0.03 -0.08 -0.04 7.32 7.22 1dduA1 VAL 200 H 0.02 0.66 0.33 -0.55 8.24 8.70 1dduA1 VAL 200 HA -0.12 0.19 1.06 -0.75 4.13 4.50 1dduA1 VAL 200 HB -0.08 -0.04 0.21 -0.04 2.12 2.17 1dduA1 VAL 200 HG13 -0.10 0.01 -0.12 -0.04 0.97 0.72 1dduA1 VAL 200 HG23 -0.04 0.00 -0.07 -0.04 0.95 0.80 1dduA1 TRP 201 H -0.05 0.49 0.29 -0.55 7.97 8.15 1dduA1 TRP 201 HA -0.40 0.08 1.03 -0.75 4.62 4.57 1dduA1 TRP 201 HB2 -0.50 -0.00 -0.04 -0.04 3.23 2.65 1dduA1 TRP 201 HB3 -0.08 -0.04 0.09 -0.04 3.23 3.15 1dduA1 TRP 201 HD1 0.03 0.01 -0.11 -0.04 7.22 7.11 1dduA1 TRP 201 HE1 0.02 -0.05 -0.17 -0.04 10.20 9.96 1dduA1 TRP 201 HE3 0.05 -0.04 -0.28 -0.04 7.59 7.28 1dduA1 TRP 201 HZ2 -0.02 -0.06 -0.20 -0.04 7.44 7.12 1dduA1 TRP 201 HZ3 0.07 0.01 -0.21 -0.04 7.13 6.95 1dduA1 TRP 201 HH2 -0.05 -0.03 -0.18 -0.04 7.19 6.89 1dduA1 THR 202 H -0.69 0.57 0.30 -0.55 8.28 7.91 1dduA1 THR 202 HA -0.47 0.36 1.23 -0.75 4.39 4.76 1dduA1 THR 202 HB -0.26 0.07 0.25 -0.04 4.32 4.34 1dduA1 THR 202 HG23 -0.23 -0.01 -0.10 -0.04 1.22 0.84 1dduA1 GLY 203 H -0.63 0.60 0.32 -0.55 8.43 8.18 1dduA1 GLY 203 HA2 -0.99 0.24 0.88 -0.51 4.01 3.63 1dduA1 GLY 203 HA3 -0.61 -0.05 0.18 -0.51 4.01 3.02 1dduA1 GLY 204 H -0.41 0.49 0.11 -0.55 8.43 8.07 1dduA1 GLY 204 HA2 -0.38 0.11 0.80 -0.51 4.01 4.03 1dduA1 GLY 204 HA3 -0.05 0.07 0.46 -0.51 4.01 3.97 1dduA1 ASP 205 H 0.17 0.60 0.18 -0.55 8.40 8.80 1dduA1 ASP 205 HA 0.29 0.22 0.64 -0.75 4.63 5.04 1dduA1 ASP 205 HB2 0.18 0.02 0.17 -0.04 2.71 3.04 1dduA1 ASP 205 HB3 0.20 -0.07 0.31 -0.04 2.70 3.10 1dduA1 THR 206 H 0.15 0.68 0.29 -0.55 8.28 8.85 1dduA1 THR 206 HA 0.05 -0.01 0.75 -0.75 4.39 4.43 1dduA1 THR 206 HB 0.08 0.04 0.03 -0.04 4.32 4.43 1dduA1 THR 206 HG23 0.16 -0.02 -0.13 -0.04 1.22 1.19 1dduA1 HIS 207 H -0.40 0.53 0.37 -0.55 8.41 8.36 1dduA1 HIS 207 HA -0.02 0.31 1.12 -0.75 4.63 5.29 1dduA1 HIS 207 HB2 -0.18 -0.03 -0.13 -0.04 3.26 2.89 1dduA1 HIS 207 HB3 -0.06 0.02 -0.29 -0.04 3.20 2.83 1dduA1 HIS 207 HD2 -0.61 -0.11 -0.39 -0.04 6.97 5.82 1dduA1 HIS 207 HE1 0.08 -0.04 -0.14 -0.04 7.75 7.61 1dduA1 LEU 208 H 0.05 0.68 0.29 -0.55 8.37 8.85 1dduA1 LEU 208 HA 0.16 -0.05 0.82 -0.75 4.35 4.52 1dduA1 LEU 208 HB2 0.03 0.06 0.00 -0.04 1.64 1.69 1dduA1 LEU 208 HB3 0.05 0.03 0.01 -0.04 1.64 1.69 1dduA1 LEU 208 HG 0.08 0.06 -0.07 -0.04 1.64 1.67 1dduA1 LEU 208 HD13 0.17 -0.03 -0.01 -0.04 0.93 1.02 1dduA1 LEU 208 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.78 1dduA1 TYR 209 H 0.34 0.06 0.10 -0.55 8.29 8.24 1dduA1 TYR 209 HA 0.01 0.18 0.85 -0.75 4.56 4.84 1dduA1 TYR 209 HB2 -0.47 -0.01 0.03 -0.04 3.06 2.57 1dduA1 TYR 209 HB3 -0.16 0.02 0.01 -0.04 2.98 2.81 1dduA1 TYR 209 HD2 0.03 0.04 -0.01 -0.04 7.15 7.17 1dduA1 TYR 209 HE2 0.12 -0.08 -0.07 -0.04 6.85 6.79 1dduA1 SER 210 H 0.08 0.54 0.05 -0.55 8.46 8.59 1dduA1 SER 210 HA 0.04 0.07 0.42 -0.75 4.49 4.26 1dduA1 SER 210 HB2 0.05 0.16 0.08 -0.04 3.95 4.20 1dduA1 SER 210 HB3 0.03 0.02 0.01 -0.04 3.93 3.95 1dduA1 ASN 211 H 0.00 0.14 -0.25 -0.55 8.53 7.88 1dduA1 ASN 211 HA 0.01 0.15 0.72 -0.75 4.76 4.89 1dduA1 ASN 211 HB2 -0.01 0.03 0.18 -0.04 2.88 3.04 1dduA1 ASN 211 HB3 -0.01 0.06 0.06 -0.04 2.79 2.85 1dduA1 ASN 211 HD21 -0.13 -0.02 -0.12 -0.04 7.03 6.72 1dduA1 ASN 211 HD22 -0.04 0.03 0.00 -0.04 7.74 7.69 1dduA1 HIS 212 H 0.05 0.41 -0.66 -0.55 8.41 7.67 1dduA1 HIS 212 HA -0.23 0.20 0.68 -0.75 4.63 4.53 1dduA1 HIS 212 HB2 0.02 0.18 0.03 -0.04 3.26 3.45 1dduA1 HIS 212 HB3 -0.32 -0.05 0.15 -0.04 3.20 2.94 1dduA1 HIS 212 HD2 -0.10 0.29 0.08 -0.04 6.97 7.20 1dduA1 HIS 212 HE1 0.18 -0.09 0.03 -0.04 7.75 7.82 1dduA1 MET 213 H 0.03 0.35 0.02 -0.55 8.47 8.32 1dduA1 MET 213 HA 0.01 0.10 0.34 -0.75 4.52 4.22 1dduA1 MET 213 HB2 0.05 0.05 0.20 -0.04 2.15 2.41 1dduA1 MET 213 HB3 0.12 0.03 -0.03 -0.04 2.03 2.11 1dduA1 MET 213 HG2 0.05 0.03 0.11 -0.04 2.63 2.77 1dduA1 MET 213 HG3 0.06 0.03 0.05 -0.04 2.56 2.66 1dduA1 MET 213 HE3 0.04 0.01 -0.22 -0.04 2.10 1.89 1dduA1 ASP 214 H 0.01 0.14 -0.02 -0.55 8.40 7.98 1dduA1 ASP 214 HA 0.09 0.13 0.44 -0.75 4.63 4.53 1dduA1 ASP 214 HB2 -0.00 -0.01 0.01 -0.04 2.71 2.66 1dduA1 ASP 214 HB3 0.01 0.07 -0.00 -0.04 2.70 2.73 1dduA1 GLN 215 H -0.10 0.06 -0.29 -0.55 8.47 7.59 1dduA1 GLN 215 HA -0.03 0.09 0.43 -0.75 4.36 4.09 1dduA1 GLN 215 HB2 -0.69 0.07 -0.01 -0.04 2.15 1.47 1dduA1 GLN 215 HB3 -0.50 0.05 -0.11 -0.04 2.02 1.41 1dduA1 GLN 215 HG2 -0.27 0.14 -0.10 -0.04 2.40 2.12 1dduA1 GLN 215 HG3 -0.09 -0.00 -0.01 -0.04 2.39 2.25 1dduA1 GLN 215 HE21 -0.03 -0.01 0.03 -0.04 6.97 6.92 1dduA1 GLN 215 HE22 -0.05 0.25 0.12 -0.04 7.69 7.97 1dduA1 THR 216 H -0.18 0.42 -0.21 -0.55 8.28 7.77 1dduA1 THR 216 HA 0.13 0.01 0.41 -0.75 4.39 4.19 1dduA1 THR 216 HB -0.15 0.20 0.19 -0.04 4.32 4.51 1dduA1 THR 216 HG23 -0.20 -0.01 -0.13 -0.04 1.22 0.83 1dduA1 HIS 217 H 0.04 0.40 -0.18 -0.55 8.41 8.13 1dduA1 HIS 217 HA 0.00 0.05 0.35 -0.75 4.63 4.28 1dduA1 HIS 217 HB2 -0.01 0.06 0.11 -0.04 3.26 3.39 1dduA1 HIS 217 HB3 -0.00 -0.00 0.02 -0.04 3.20 3.17 1dduA1 HIS 217 HD2 -0.01 0.02 -0.02 -0.04 6.97 6.92 1dduA1 HIS 217 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.64 1dduA1 LEU 218 H 0.07 0.32 -0.29 -0.55 8.37 7.92 1dduA1 LEU 218 HA 0.05 0.04 0.51 -0.75 4.35 4.19 1dduA1 LEU 218 HB2 0.04 0.02 0.12 -0.04 1.64 1.78 1dduA1 LEU 218 HB3 0.06 0.10 0.20 -0.04 1.64 1.95 1dduA1 LEU 218 HG 0.04 0.04 -0.11 -0.04 1.64 1.57 1dduA1 LEU 218 HD13 0.03 -0.01 0.02 -0.04 0.93 0.92 1dduA1 LEU 218 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.86 1dduA1 GLN 219 H 0.08 0.57 -0.03 -0.55 8.47 8.54 1dduA1 GLN 219 HA 0.00 0.12 0.45 -0.75 4.36 4.17 1dduA1 GLN 219 HB2 0.20 0.10 0.16 -0.04 2.15 2.57 1dduA1 GLN 219 HB3 0.07 -0.01 0.05 -0.04 2.02 2.09 1dduA1 GLN 219 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 1dduA1 GLN 219 HG3 0.05 0.14 0.05 -0.04 2.39 2.59 1dduA1 GLN 219 HE21 0.11 -0.06 -0.14 -0.04 6.97 6.84 1dduA1 GLN 219 HE22 0.06 -0.09 -0.33 -0.04 7.69 7.30 1dduA1 LEU 220 H 0.00 0.40 -0.17 -0.55 8.37 8.06 1dduA1 LEU 220 HA -0.04 0.01 0.41 -0.75 4.35 3.97 1dduA1 LEU 220 HB2 -0.06 0.26 0.16 -0.04 1.64 1.96 1dduA1 LEU 220 HB3 0.01 0.08 -0.04 -0.04 1.64 1.65 1dduA1 LEU 220 HG -0.02 -0.00 0.03 -0.04 1.64 1.60 1dduA1 LEU 220 HD13 -0.09 -0.00 0.04 -0.04 0.93 0.84 1dduA1 LEU 220 HD23 -0.12 -0.02 -0.11 -0.04 0.89 0.60 1dduA1 SER 221 H 0.00 0.31 -0.70 -0.55 8.46 7.53 1dduA1 SER 221 HA 0.01 0.06 0.65 -0.75 4.49 4.46 1dduA1 SER 221 HB2 0.01 -0.12 0.16 -0.04 3.95 3.97 1dduA1 SER 221 HB3 0.03 0.03 0.10 -0.04 3.93 4.05 1dduA1 ARG 222 H -0.06 0.45 -0.32 -0.55 8.46 7.98 1dduA1 ARG 222 HA -0.06 0.07 0.75 -0.75 4.34 4.34 1dduA1 ARG 222 HB2 -0.35 -0.00 0.04 -0.04 1.90 1.55 1dduA1 ARG 222 HB3 -0.90 -0.06 0.06 -0.04 1.80 0.87 1dduA1 ARG 222 HG2 -0.10 -0.09 -0.20 -0.04 1.67 1.24 1dduA1 ARG 222 HG3 -0.14 0.09 0.19 -0.04 1.67 1.77 1dduA1 ARG 222 HD2 -0.23 -0.07 0.01 -0.04 3.22 2.88 1dduA1 ARG 222 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.05 1dduA1 GLU 223 H 0.07 0.12 0.13 -0.55 8.60 8.37 1dduA1 GLU 223 HA 0.03 0.16 0.77 -0.75 4.29 4.50 1dduA1 GLU 223 HB2 0.09 -0.05 0.16 -0.04 2.09 2.24 1dduA1 GLU 223 HB3 0.08 0.07 0.00 -0.04 1.99 2.11 1dduA1 GLU 223 HG2 0.03 0.03 -0.01 -0.04 2.34 2.34 1dduA1 GLU 223 HG3 0.04 -0.05 0.02 -0.04 2.34 2.30 1dduA1 PRO 224 HA 0.11 -0.06 0.35 -0.51 4.44 4.33 1dduA1 PRO 224 HB2 0.06 -0.01 0.01 -0.04 2.28 2.29 1dduA1 PRO 224 HB3 0.07 -0.03 0.08 -0.04 2.02 2.10 1dduA1 PRO 224 HG2 0.04 -0.07 -0.08 -0.04 2.03 1.88 1dduA1 PRO 224 HG3 0.04 0.09 -0.03 -0.04 2.03 2.09 1dduA1 PRO 224 HD2 0.04 0.04 0.17 -0.04 3.68 3.89 1dduA1 PRO 224 HD3 0.02 0.38 0.26 -0.04 3.65 4.27 1dduA1 ARG 225 H 0.11 -0.02 0.13 -0.55 8.46 8.13 1dduA1 ARG 225 HA 0.05 0.17 0.72 -0.75 4.34 4.53 1dduA1 ARG 225 HB2 0.06 -0.04 0.07 -0.04 1.90 1.96 1dduA1 ARG 225 HB3 0.02 0.06 0.03 -0.04 1.80 1.87 1dduA1 ARG 225 HG2 -0.05 0.02 0.10 -0.04 1.67 1.70 1dduA1 ARG 225 HG3 -0.01 -0.02 0.13 -0.04 1.67 1.73 1dduA1 ARG 225 HD2 -0.12 -0.08 0.01 -0.04 3.22 3.00 1dduA1 ARG 225 HD3 -0.15 0.04 -0.03 -0.04 3.22 3.04 1dduA1 PRO 226 HA 0.05 -0.05 0.56 -0.51 4.44 4.49 1dduA1 PRO 226 HB2 0.04 0.05 0.07 -0.04 2.28 2.40 1dduA1 PRO 226 HB3 0.04 0.03 0.10 -0.04 2.02 2.14 1dduA1 PRO 226 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 1dduA1 PRO 226 HG3 0.03 0.02 0.09 -0.04 2.03 2.13 1dduA1 PRO 226 HD2 0.01 0.11 0.23 -0.04 3.68 3.99 1dduA1 PRO 226 HD3 0.02 0.13 0.23 -0.04 3.65 3.99 1dduA1 LEU 227 H 0.06 0.04 0.22 -0.55 8.37 8.15 1dduA1 LEU 227 HA 0.10 0.10 0.47 -0.75 4.35 4.26 1dduA1 LEU 227 HB2 0.07 -0.09 0.20 -0.04 1.64 1.78 1dduA1 LEU 227 HB3 0.07 0.09 0.12 -0.04 1.64 1.88 1dduA1 LEU 227 HG 0.04 0.21 -0.28 -0.04 1.64 1.57 1dduA1 LEU 227 HD13 0.05 -0.03 0.02 -0.04 0.93 0.93 1dduA1 LEU 227 HD23 0.09 -0.04 -0.14 -0.04 0.89 0.76 1dduA1 PRO 228 HA 0.10 0.22 0.42 -0.51 4.44 4.66 1dduA1 PRO 228 HB2 0.02 -0.08 -0.00 -0.04 2.28 2.17 1dduA1 PRO 228 HB3 0.15 -0.04 -0.06 -0.04 2.02 2.03 1dduA1 PRO 228 HG2 0.11 0.02 0.02 -0.04 2.03 2.13 1dduA1 PRO 228 HG3 -0.13 -0.03 0.03 -0.04 2.03 1.86 1dduA1 PRO 228 HD2 0.09 0.08 0.30 -0.04 3.68 4.11 1dduA1 PRO 228 HD3 0.25 0.15 0.21 -0.04 3.65 4.22 1dduA1 LYS 229 H 0.02 0.44 0.32 -0.55 8.42 8.65 1dduA1 LYS 229 HA 0.05 0.10 0.95 -0.75 4.32 4.67 1dduA1 LYS 229 HB2 0.01 -0.11 0.09 -0.04 1.87 1.81 1dduA1 LYS 229 HB3 0.01 0.04 -0.03 -0.04 1.79 1.77 1dduA1 LYS 229 HG2 0.04 0.06 -0.22 -0.04 1.46 1.30 1dduA1 LYS 229 HG3 0.03 -0.05 -0.08 -0.04 1.46 1.33 1dduA1 LYS 229 HD2 0.06 -0.05 -0.01 -0.04 1.69 1.65 1dduA1 LYS 229 HD3 0.07 0.23 -0.09 -0.04 1.68 1.85 1dduA1 LYS 229 HE2 0.04 -0.09 -0.04 -0.04 2.99 2.86 1dduA1 LYS 229 HE3 0.05 -0.01 -0.06 -0.04 2.99 2.93 1dduA1 LEU 230 H -0.06 0.18 0.15 -0.55 8.37 8.09 1dduA1 LEU 230 HA -0.28 0.25 1.08 -0.75 4.35 4.65 1dduA1 LEU 230 HB2 -0.53 -0.06 0.11 -0.04 1.64 1.11 1dduA1 LEU 230 HB3 -0.42 0.02 0.03 -0.04 1.64 1.22 1dduA1 LEU 230 HG -1.26 -0.06 -0.06 -0.04 1.64 0.21 1dduA1 LEU 230 HD13 -0.84 -0.01 -0.07 -0.04 0.93 -0.03 1dduA1 LEU 230 HD23 -0.30 0.06 -0.05 -0.04 0.89 0.56 1dduA1 ILE 231 H -0.12 0.76 0.37 -0.55 8.25 8.71 1dduA1 ILE 231 HA -0.04 0.14 0.86 -0.75 4.18 4.38 1dduA1 ILE 231 HB -0.06 -0.05 0.08 -0.04 1.89 1.82 1dduA1 ILE 231 HG12 -0.05 -0.01 -0.26 -0.04 1.49 1.13 1dduA1 ILE 231 HG13 -0.03 -0.03 -0.09 -0.04 1.21 1.01 1dduA1 ILE 231 HG23 -0.03 0.01 -0.06 -0.04 0.93 0.80 1dduA1 ILE 231 HD13 -0.01 0.04 -0.16 -0.04 0.88 0.71 1dduA1 ILE 232 H -0.04 0.25 0.13 -0.55 8.25 8.04 1dduA1 ILE 232 HA -0.15 0.34 0.95 -0.75 4.18 4.57 1dduA1 ILE 232 HB -0.00 -0.00 0.16 -0.04 1.89 2.00 1dduA1 ILE 232 HG12 0.06 0.04 -0.01 -0.04 1.49 1.53 1dduA1 ILE 232 HG13 -0.01 -0.07 -0.32 -0.04 1.21 0.78 1dduA1 ILE 232 HG23 -0.08 -0.05 0.03 -0.04 0.93 0.79 1dduA1 ILE 232 HD13 0.12 0.00 -0.09 -0.04 0.88 0.87 1dduA1 LYS 233 H -0.16 0.58 0.22 -0.55 8.42 8.50 1dduA1 LYS 233 HA -0.06 0.14 0.55 -0.75 4.32 4.19 1dduA1 LYS 233 HB2 -0.10 0.00 0.10 -0.04 1.87 1.83 1dduA1 LYS 233 HB3 -0.06 -0.03 0.16 -0.04 1.79 1.82 1dduA1 LYS 233 HG2 -0.06 -0.02 -0.09 -0.04 1.46 1.25 1dduA1 LYS 233 HG3 -0.09 0.01 -0.18 -0.04 1.46 1.16 1dduA1 LYS 233 HD2 -0.08 0.05 -0.02 -0.04 1.69 1.60 1dduA1 LYS 233 HD3 -0.05 -0.05 -0.03 -0.04 1.68 1.51 1dduA1 LYS 233 HE2 -0.05 -0.06 -0.08 -0.04 2.99 2.76 1dduA1 LYS 233 HE3 -0.08 -0.01 -0.23 -0.04 2.99 2.63 1dduA1 ARG 234 H -0.10 0.27 -0.34 -0.55 8.46 7.74 1dduA1 ARG 234 HA -0.08 0.07 0.57 -0.75 4.34 4.14 1dduA1 ARG 234 HB2 -0.11 0.16 -0.39 -0.04 1.90 1.52 1dduA1 ARG 234 HB3 -0.17 -0.07 -0.18 -0.04 1.80 1.33 1dduA1 ARG 234 HG2 -0.19 -0.00 -0.32 -0.04 1.67 1.12 1dduA1 ARG 234 HG3 -0.11 0.00 -0.07 -0.04 1.67 1.46 1dduA1 ARG 234 HD2 -0.09 0.02 -0.08 -0.04 3.22 3.04 1dduA1 ARG 234 HD3 -0.13 -0.06 -0.11 -0.04 3.22 2.87 1dduA1 LYS 235 H -0.09 0.16 -0.02 -0.55 8.42 7.92 1dduA1 LYS 235 HA -0.09 0.20 0.81 -0.75 4.32 4.49 1dduA1 LYS 235 HB2 -0.03 0.00 -0.06 -0.04 1.87 1.74 1dduA1 LYS 235 HB3 -0.05 -0.06 0.15 -0.04 1.79 1.78 1dduA1 LYS 235 HG2 -0.05 0.10 -0.13 -0.04 1.46 1.33 1dduA1 LYS 235 HG3 -0.01 0.03 -0.09 -0.04 1.46 1.35 1dduA1 LYS 235 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 1dduA1 LYS 235 HD3 -0.03 -0.09 0.00 -0.04 1.68 1.53 1dduA1 LYS 235 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1dduA1 LYS 235 HE3 -0.01 0.23 -0.00 -0.04 2.99 3.18 1dduA1 PRO 236 HA -0.19 0.00 0.41 -0.51 4.44 4.16 1dduA1 PRO 236 HB2 -0.55 0.16 -0.14 -0.04 2.28 1.71 1dduA1 PRO 236 HB3 -0.30 -0.00 -0.06 -0.04 2.02 1.62 1dduA1 PRO 236 HG2 -1.41 -0.02 -0.19 -0.04 2.03 0.37 1dduA1 PRO 236 HG3 -0.44 0.03 -0.11 -0.04 2.03 1.46 1dduA1 PRO 236 HD2 -0.81 0.14 0.03 -0.04 3.68 3.00 1dduA1 PRO 236 HD3 -0.40 0.20 -0.43 -0.04 3.65 2.98 1dduA1 GLU 237 H -0.09 0.08 0.15 -0.55 8.60 8.19 1dduA1 GLU 237 HA -0.05 0.16 0.33 -0.75 4.29 3.98 1dduA1 GLU 237 HB2 -0.02 -0.07 0.11 -0.04 2.09 2.07 1dduA1 GLU 237 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 1dduA1 GLU 237 HG2 -0.04 -0.03 0.09 -0.04 2.34 2.33 1dduA1 GLU 237 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 1dduA1 SER 238 H -0.06 0.08 -0.22 -0.55 8.46 7.70 1dduA1 SER 238 HA -0.02 0.29 0.73 -0.75 4.49 4.74 1dduA1 SER 238 HB2 0.07 -0.01 0.09 -0.04 3.95 4.05 1dduA1 SER 238 HB3 0.08 0.11 -0.15 -0.04 3.93 3.93 1dduA1 ILE 239 H -0.19 0.22 0.09 -0.55 8.25 7.82 1dduA1 ILE 239 HA 0.26 0.14 0.39 -0.75 4.18 4.21 1dduA1 ILE 239 HB -0.14 0.08 0.04 -0.04 1.89 1.83 1dduA1 ILE 239 HG12 -0.21 -0.00 -0.07 -0.04 1.49 1.17 1dduA1 ILE 239 HG13 -0.18 0.00 -0.04 -0.04 1.21 0.96 1dduA1 ILE 239 HG23 -0.97 0.00 -0.05 -0.04 0.93 -0.13 1dduA1 ILE 239 HD13 -0.06 0.02 -0.11 -0.04 0.88 0.68 1dduA1 PHE 240 H -0.13 0.01 -0.44 -0.55 8.34 7.23 1dduA1 PHE 240 HA 0.16 0.21 0.57 -0.75 4.62 4.80 1dduA1 PHE 240 HB2 0.06 -0.03 -0.07 -0.04 3.15 3.07 1dduA1 PHE 240 HB3 0.08 0.07 0.07 -0.04 3.06 3.24 1dduA1 PHE 240 HD2 0.09 0.08 -0.05 -0.04 7.28 7.36 1dduA1 PHE 240 HE2 0.10 0.01 -0.00 -0.04 7.38 7.44 1dduA1 PHE 240 HZ 0.08 -0.17 -0.03 -0.04 7.32 7.15 1dduA1 ASP 241 H 0.08 0.34 -0.38 -0.55 8.40 7.89 1dduA1 ASP 241 HA 0.09 0.23 0.76 -0.75 4.63 4.95 1dduA1 ASP 241 HB2 -0.11 0.02 0.05 -0.04 2.71 2.64 1dduA1 ASP 241 HB3 -0.05 -0.00 0.15 -0.04 2.70 2.76 1dduA1 TYR 242 H 0.30 0.16 -0.29 -0.55 8.29 7.91 1dduA1 TYR 242 HA -0.02 0.05 0.47 -0.75 4.56 4.31 1dduA1 TYR 242 HB2 0.17 0.03 -0.02 -0.04 3.06 3.20 1dduA1 TYR 242 HB3 0.20 0.03 -0.05 -0.04 2.98 3.11 1dduA1 TYR 242 HD2 -0.22 0.07 -0.02 -0.04 7.15 6.95 1dduA1 TYR 242 HE2 -0.09 0.01 -0.03 -0.04 6.85 6.70 1dduA1 ARG 243 H 0.08 0.21 0.17 -0.55 8.46 8.37 1dduA1 ARG 243 HA 0.23 0.22 0.79 -0.75 4.34 4.83 1dduA1 ARG 243 HB2 0.05 -0.07 -0.08 -0.04 1.90 1.76 1dduA1 ARG 243 HB3 0.15 -0.10 0.05 -0.04 1.80 1.86 1dduA1 ARG 243 HG2 0.11 0.08 -0.10 -0.04 1.67 1.72 1dduA1 ARG 243 HG3 0.04 0.12 -0.18 -0.04 1.67 1.60 1dduA1 ARG 243 HD2 0.07 -0.02 -0.03 -0.04 3.22 3.20 1dduA1 ARG 243 HD3 0.03 0.05 -0.04 -0.04 3.22 3.22 1dduA1 PHE 244 H 0.35 0.18 0.10 -0.55 8.34 8.41 1dduA1 PHE 244 HA 0.17 0.09 0.26 -0.75 4.62 4.39 1dduA1 PHE 244 HB2 -0.12 0.03 0.08 -0.04 3.15 3.10 1dduA1 PHE 244 HB3 0.09 -0.03 0.16 -0.04 3.06 3.25 1dduA1 PHE 244 HD2 -0.22 -0.04 -0.06 -0.04 7.28 6.92 1dduA1 PHE 244 HE2 -0.09 -0.04 -0.00 -0.04 7.38 7.20 1dduA1 PHE 244 HZ -0.05 -0.05 -0.00 -0.04 7.32 7.17 1dduA1 GLU 245 H 0.23 0.06 -0.06 -0.55 8.60 8.28 1dduA1 GLU 245 HA -0.02 0.11 0.27 -0.75 4.29 3.90 1dduA1 GLU 245 HB2 0.01 0.07 -0.10 -0.04 2.09 2.03 1dduA1 GLU 245 HB3 0.09 0.03 0.09 -0.04 1.99 2.15 1dduA1 GLU 245 HG2 0.08 -0.06 -0.05 -0.04 2.34 2.27 1dduA1 GLU 245 HG3 0.06 0.06 -0.02 -0.04 2.34 2.40 1dduA1 ASP 246 H -0.13 0.27 -0.51 -0.55 8.40 7.48 1dduA1 ASP 246 HA -0.18 0.06 0.35 -0.75 4.63 4.10 1dduA1 ASP 246 HB2 -0.76 0.12 -0.02 -0.04 2.71 2.02 1dduA1 ASP 246 HB3 -0.37 -0.07 0.11 -0.04 2.70 2.33 1dduA1 PHE 247 H -0.15 0.43 -0.31 -0.55 8.34 7.77 1dduA1 PHE 247 HA -0.19 0.25 1.19 -0.75 4.62 5.11 1dduA1 PHE 247 HB2 -0.43 0.05 0.14 -0.04 3.15 2.87 1dduA1 PHE 247 HB3 -0.34 -0.03 -0.04 -0.04 3.06 2.61 1dduA1 PHE 247 HD2 -0.24 0.08 0.01 -0.04 7.28 7.10 1dduA1 PHE 247 HE2 -0.13 -0.02 -0.14 -0.04 7.38 7.04 1dduA1 PHE 247 HZ -0.47 -0.01 -0.08 -0.04 7.32 6.72 1dduA1 GLU 248 H -0.07 0.73 0.35 -0.55 8.60 9.07 1dduA1 GLU 248 HA -0.10 0.10 0.85 -0.75 4.29 4.38 1dduA1 GLU 248 HB2 -0.07 0.03 -0.09 -0.04 2.09 1.92 1dduA1 GLU 248 HB3 -0.07 0.01 0.10 -0.04 1.99 1.99 1dduA1 GLU 248 HG2 -0.04 -0.03 -0.10 -0.04 2.34 2.13 1dduA1 GLU 248 HG3 -0.05 0.00 -0.38 -0.04 2.34 1.87 1dduA1 ILE 249 H -0.10 0.21 0.19 -0.55 8.25 8.00 1dduA1 ILE 249 HA -0.16 0.38 1.02 -0.75 4.18 4.67 1dduA1 ILE 249 HB -0.21 -0.06 -0.01 -0.04 1.89 1.57 1dduA1 ILE 249 HG12 -0.21 -0.03 -0.06 -0.04 1.49 1.15 1dduA1 ILE 249 HG13 -0.14 0.08 0.02 -0.04 1.21 1.13 1dduA1 ILE 249 HG23 -0.08 -0.02 -0.00 -0.04 0.93 0.79 1dduA1 ILE 249 HD13 -0.57 -0.00 -0.13 -0.04 0.88 0.14 1dduA1 GLU 250 H -0.04 0.59 0.33 -0.55 8.60 8.93 1dduA1 GLU 250 HA 0.01 0.17 1.05 -0.75 4.29 4.77 1dduA1 GLU 250 HB2 -0.01 0.03 0.07 -0.04 2.09 2.15 1dduA1 GLU 250 HB3 0.01 0.00 0.05 -0.04 1.99 2.00 1dduA1 GLU 250 HG2 -0.03 -0.04 -0.29 -0.04 2.34 1.95 1dduA1 GLU 250 HG3 -0.01 0.02 -0.06 -0.04 2.34 2.25 1dduA1 GLY 251 H 0.03 0.14 0.15 -0.55 8.43 8.20 1dduA1 GLY 251 HA2 0.04 0.03 0.28 -0.51 4.01 3.85 1dduA1 GLY 251 HA3 0.05 0.12 0.42 -0.51 4.01 4.09 1dduA1 TYR 252 H 0.15 0.07 -0.15 -0.55 8.29 7.80 1dduA1 TYR 252 HA 0.01 0.20 0.80 -0.75 4.56 4.82 1dduA1 TYR 252 HB2 0.00 -0.03 -0.10 -0.04 3.06 2.90 1dduA1 TYR 252 HB3 -0.00 -0.03 0.11 -0.04 2.98 3.01 1dduA1 TYR 252 HD2 0.01 0.02 0.02 -0.04 7.15 7.16 1dduA1 TYR 252 HE2 0.01 0.08 -0.05 -0.04 6.85 6.86 1dduA1 ASP 253 H -0.10 0.28 0.11 -0.55 8.40 8.14 1dduA1 ASP 253 HA -0.23 0.16 0.80 -0.75 4.63 4.61 1dduA1 ASP 253 HB2 -0.06 -0.06 -0.18 -0.04 2.71 2.36 1dduA1 ASP 253 HB3 -0.08 0.05 0.16 -0.04 2.70 2.79 1dduA1 PRO 254 HA -0.11 0.17 0.47 -0.51 4.44 4.46 1dduA1 PRO 254 HB2 -0.06 0.10 -0.30 -0.04 2.28 1.97 1dduA1 PRO 254 HB3 -0.32 0.02 0.07 -0.04 2.02 1.75 1dduA1 PRO 254 HG2 -0.19 0.04 -0.08 -0.04 2.03 1.76 1dduA1 PRO 254 HG3 -0.35 -0.09 0.02 -0.04 2.03 1.57 1dduA1 PRO 254 HD2 -0.38 0.10 0.11 -0.04 3.68 3.47 1dduA1 PRO 254 HD3 -1.35 0.06 -0.20 -0.04 3.65 2.12 1dduA1 HIS 255 H 0.19 0.53 0.22 -0.55 8.41 8.80 1dduA1 HIS 255 HA -0.03 0.06 0.50 -0.75 4.63 4.41 1dduA1 HIS 255 HB2 0.00 -0.06 -0.15 -0.04 3.26 3.02 1dduA1 HIS 255 HB3 0.01 0.03 0.05 -0.04 3.20 3.24 1dduA1 HIS 255 HD2 0.00 0.20 -0.02 -0.04 6.97 7.11 1dduA1 HIS 255 HE1 0.01 -0.10 0.07 -0.04 7.75 7.69 1dduA1 PRO 256 HA 0.02 -0.01 0.34 -0.51 4.44 4.29 1dduA1 PRO 256 HB2 0.04 0.08 0.02 -0.04 2.28 2.39 1dduA1 PRO 256 HB3 0.03 -0.03 0.11 -0.04 2.02 2.08 1dduA1 PRO 256 HG2 0.04 0.02 0.07 -0.04 2.03 2.12 1dduA1 PRO 256 HG3 0.02 0.04 0.07 -0.04 2.03 2.13 1dduA1 PRO 256 HD2 0.10 0.13 0.11 -0.04 3.68 3.98 1dduA1 PRO 256 HD3 0.11 0.11 0.22 -0.04 3.65 4.04 1dduA1 GLY 257 H 0.03 0.06 0.15 -0.55 8.43 8.12 1dduA1 GLY 257 HA2 0.05 -0.08 0.47 -0.51 4.01 3.94 1dduA1 GLY 257 HA3 0.04 0.02 0.34 -0.51 4.01 3.89 1dduA1 ILE 258 H 0.07 0.19 0.14 -0.55 8.25 8.10 1dduA1 ILE 258 HA 0.08 0.17 0.80 -0.75 4.18 4.48 1dduA1 ILE 258 HB 0.31 -0.05 0.12 -0.04 1.89 2.24 1dduA1 ILE 258 HG12 0.09 0.10 -0.13 -0.04 1.49 1.51 1dduA1 ILE 258 HG13 0.09 0.02 -0.11 -0.04 1.21 1.17 1dduA1 ILE 258 HG23 0.15 0.01 -0.05 -0.04 0.93 1.00 1dduA1 ILE 258 HD13 0.13 0.00 -0.02 -0.04 0.88 0.96 1dduA1 LYS 259 H 0.06 0.13 0.04 -0.55 8.42 8.10 1dduA1 LYS 259 HA 0.08 0.13 0.58 -0.75 4.32 4.35 1dduA1 LYS 259 HB2 0.03 -0.00 0.07 -0.04 1.87 1.93 1dduA1 LYS 259 HB3 0.03 0.01 -0.11 -0.04 1.79 1.67 1dduA1 LYS 259 HG2 0.03 -0.02 -0.10 -0.04 1.46 1.33 1dduA1 LYS 259 HG3 0.02 0.01 -0.03 -0.04 1.46 1.42 1dduA1 LYS 259 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1dduA1 LYS 259 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 1dduA1 LYS 259 HE2 0.00 0.00 -0.05 -0.04 2.99 2.91 1dduA1 LYS 259 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1dduA1 ALA 260 H 0.07 0.20 0.14 -0.55 8.40 8.27 1dduA1 ALA 260 HA 0.03 0.13 0.66 -0.75 4.34 4.41 1dduA1 ALA 260 HB3 -0.10 0.02 -0.08 -0.04 1.41 1.21 1dduA1 PRO 261 HA 0.05 0.02 0.46 -0.51 4.44 4.46 1dduA1 PRO 261 HB2 -0.01 0.03 -0.07 -0.04 2.28 2.19 1dduA1 PRO 261 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1dduA1 PRO 261 HG2 0.03 0.03 0.09 -0.04 2.03 2.15 1dduA1 PRO 261 HG3 0.01 0.04 0.09 -0.04 2.03 2.14 1dduA1 PRO 261 HD2 0.08 0.18 0.29 -0.04 3.68 4.18 1dduA1 PRO 261 HD3 0.04 0.12 0.12 -0.04 3.65 3.89 1dduA1 VAL 262 H 0.02 0.16 0.17 -0.55 8.24 8.04 1dduA1 VAL 262 HA 0.06 0.10 0.84 -0.75 4.13 4.38 1dduA1 VAL 262 HB 0.05 -0.01 0.04 -0.04 2.12 2.16 1dduA1 VAL 262 HG13 0.29 0.04 -0.06 -0.04 0.97 1.20 1dduA1 VAL 262 HG23 0.06 0.01 0.02 -0.04 0.95 0.99 1dduA1 ALA 263 H -0.14 0.08 0.12 -0.55 8.40 7.92 1dduA1 ALA 263 HA -0.10 0.11 0.52 -0.75 4.34 4.11 1dduA1 ALA 263 HB3 -0.37 -0.01 0.03 -0.04 1.41 1.02 1dduA1 ILE 264 H 0.00 0.15 0.11 -0.55 8.25 7.96 1dduA1 ILE 264 HA 0.09 0.19 0.21 -0.75 4.18 3.91 1dduA1 ILE 264 HB 0.02 0.07 0.07 -0.04 1.89 2.00 1dduA1 ILE 264 HG12 0.00 0.02 0.13 -0.04 1.49 1.59 1dduA1 ILE 264 HG13 0.04 -0.15 0.15 -0.04 1.21 1.21 1dduA1 ILE 264 HG23 -0.04 0.02 0.03 -0.04 0.93 0.90 1dduA1 ILE 264 HD13 0.02 0.05 0.06 -0.04 0.88 0.97