============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 3 0.840 62.335 -0.061 30.706 -99.200 -91.000 PHE 23 1.000 56.962 2.699 30.779 -99.200 -91.000 PHE 24 1.000 60.390 3.336 27.137 -99.200 -91.000 HIS 53 0.900 62.473 6.864 9.300 -99.200 -91.000 TRP 61 1.040 66.681 6.483 13.852 -99.200 -91.000 TRP6 61 1.020 64.740 7.798 14.258 -99.200 -91.000 HIS 78 0.900 58.722 -4.259 8.221 -99.200 -91.000 PHE 98 1.000 49.484 -2.763 33.118 -99.200 -91.000 TYR 154 0.840 46.884 -2.240 37.196 -99.200 -91.000 PHE 161 1.000 47.148 -8.109 15.267 -99.200 -91.000 HIS 183 0.900 43.048 -9.246 13.980 -99.200 -91.000 TYR 187 0.840 48.201 -13.804 13.804 -99.200 -91.000 PHE 189 1.000 54.128 -19.988 8.695 -99.200 -91.000 TYR 194 0.840 43.127 -15.219 15.698 -99.200 -91.000 TYR 201 0.840 44.371 -20.122 28.389 -99.200 -91.000 PHE 224 1.000 33.515 -19.410 28.799 -99.200 -91.000 TYR 231 0.840 32.338 -20.331 37.048 -99.200 -91.000 HIS 232 0.900 26.432 -25.975 34.389 -99.200 -91.000 TRP 237 1.040 17.079 -20.318 36.293 -99.200 -91.000 TRP6 237 1.020 17.007 -19.208 38.380 -99.200 -91.000 HIS 257 0.900 26.352 -12.816 21.731 -99.200 -91.000 TYR 259 0.840 21.417 -14.830 28.480 -99.200 -91.000 PHE 286 1.000 28.251 -4.162 30.313 -99.200 -91.000 HIS 291 0.900 30.407 2.690 18.416 -99.200 -91.000 PHE 293 1.000 21.850 -7.049 17.735 -99.200 -91.000 HIS 299 0.900 10.470 7.596 13.675 -99.200 -91.000 TRP 304 1.040 16.637 2.675 11.479 -99.200 -91.000 TRP6 304 1.020 17.412 3.059 9.266 -99.200 -91.000 HIS 324 0.900 11.120 -12.317 15.762 -99.200 -91.000 HIS 330 0.900 15.884 -3.498 4.571 -99.200 -91.000 PHE 342 1.000 34.325 -11.440 3.928 -99.200 -91.000 TYR 348 0.840 24.212 -17.579 10.860 -99.200 -91.000 TYR 357 0.840 20.490 -2.982 1.478 -99.200 -91.000 PHE 359 1.000 29.919 -0.653 4.235 -99.200 -91.000 PHE 409 1.000 33.455 4.141 7.896 -99.200 -91.000 PHE 412 1.000 35.071 -0.413 17.576 -99.200 -91.000 PHE 419 1.000 23.527 1.874 11.379 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uagA1 ALA 1 HA -0.13 -0.07 0.16 -0.75 4.34 3.56 1uagA1 ALA 1 HB3 -0.19 -0.03 -0.04 -0.04 1.41 1.11 1uagA1 ASP 2 H -0.27 0.13 0.09 -0.55 8.40 7.80 1uagA1 ASP 2 HA -0.23 0.24 1.06 -0.75 4.63 4.95 1uagA1 ASP 2 HB2 -0.09 0.06 -0.03 -0.04 2.71 2.60 1uagA1 ASP 2 HB3 -0.10 -0.01 0.09 -0.04 2.70 2.64 1uagA1 TYR 3 H 0.03 0.21 0.12 -0.55 8.29 8.09 1uagA1 TYR 3 HA 0.08 0.18 0.31 -0.75 4.56 4.38 1uagA1 TYR 3 HB2 0.19 0.08 -0.03 -0.04 3.06 3.26 1uagA1 TYR 3 HB3 0.25 -0.04 -0.00 -0.04 2.98 3.14 1uagA1 TYR 3 HD2 0.12 0.04 -0.14 -0.04 7.15 7.13 1uagA1 TYR 3 HE2 0.21 0.04 -0.15 -0.04 6.85 6.91 1uagA1 GLN 4 H 0.04 0.05 -0.15 -0.55 8.47 7.86 1uagA1 GLN 4 HA 0.07 0.09 0.18 -0.75 4.36 3.95 1uagA1 GLN 4 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 1uagA1 GLN 4 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 1uagA1 GLN 4 HG2 0.02 0.09 0.10 -0.04 2.40 2.57 1uagA1 GLN 4 HG3 0.01 0.02 0.06 -0.04 2.39 2.44 1uagA1 GLN 4 HE21 -0.00 -0.04 -0.00 -0.04 6.97 6.89 1uagA1 GLN 4 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 1uagA1 GLY 5 H 0.03 0.17 0.21 -0.55 8.43 8.29 1uagA1 GLY 5 HA2 0.00 -0.02 0.34 -0.51 4.01 3.82 1uagA1 GLY 5 HA3 0.01 0.03 0.25 -0.51 4.01 3.78 1uagA1 LYS 6 H 0.05 0.48 -0.22 -0.55 8.42 8.18 1uagA1 LYS 6 HA 0.00 0.10 0.69 -0.75 4.32 4.37 1uagA1 LYS 6 HB2 0.10 0.13 0.02 -0.04 1.87 2.08 1uagA1 LYS 6 HB3 0.03 -0.07 -0.07 -0.04 1.79 1.64 1uagA1 LYS 6 HG2 0.03 -0.00 -0.12 -0.04 1.46 1.33 1uagA1 LYS 6 HG3 0.07 0.10 -0.23 -0.04 1.46 1.36 1uagA1 LYS 6 HD2 0.07 -0.03 -0.09 -0.04 1.69 1.60 1uagA1 LYS 6 HD3 0.05 0.00 -0.05 -0.04 1.68 1.65 1uagA1 LYS 6 HE2 0.11 0.16 -0.04 -0.04 2.99 3.18 1uagA1 LYS 6 HE3 0.34 -0.05 -0.10 -0.04 2.99 3.13 1uagA1 ASN 7 H -0.03 0.15 0.15 -0.55 8.53 8.25 1uagA1 ASN 7 HA -0.10 0.15 0.76 -0.75 4.76 4.82 1uagA1 ASN 7 HB2 -0.06 0.07 0.15 -0.04 2.88 3.00 1uagA1 ASN 7 HB3 -0.05 -0.16 0.32 -0.04 2.79 2.85 1uagA1 ASN 7 HD21 -0.11 -0.08 -0.10 -0.04 7.03 6.69 1uagA1 ASN 7 HD22 -0.07 0.04 0.01 -0.04 7.74 7.68 1uagA1 VAL 8 H -0.18 0.31 0.06 -0.55 8.24 7.88 1uagA1 VAL 8 HA -0.20 0.28 0.98 -0.75 4.13 4.44 1uagA1 VAL 8 HB -0.49 0.00 0.00 -0.04 2.12 1.59 1uagA1 VAL 8 HG13 -1.00 -0.02 -0.24 -0.04 0.97 -0.32 1uagA1 VAL 8 HG23 -0.37 0.03 -0.23 -0.04 0.95 0.34 1uagA1 VAL 9 H -0.13 0.68 0.34 -0.55 8.24 8.58 1uagA1 VAL 9 HA -0.08 0.24 0.92 -0.75 4.13 4.46 1uagA1 VAL 9 HB -0.01 0.05 0.11 -0.04 2.12 2.22 1uagA1 VAL 9 HG13 0.10 -0.05 -0.27 -0.04 0.97 0.71 1uagA1 VAL 9 HG23 -0.03 0.02 -0.25 -0.04 0.95 0.65 1uagA1 ILE 10 H -0.00 0.82 0.38 -0.55 8.25 8.90 1uagA1 ILE 10 HA 0.00 0.23 1.00 -0.75 4.18 4.65 1uagA1 ILE 10 HB 0.04 0.02 0.14 -0.04 1.89 2.05 1uagA1 ILE 10 HG12 0.07 -0.03 -0.08 -0.04 1.49 1.40 1uagA1 ILE 10 HG13 -0.08 -0.01 -0.30 -0.04 1.21 0.79 1uagA1 ILE 10 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.81 1uagA1 ILE 10 HD13 0.14 0.03 -0.21 -0.04 0.88 0.79 1uagA1 ILE 11 H 0.01 0.67 0.33 -0.55 8.25 8.72 1uagA1 ILE 11 HA 0.02 0.24 1.05 -0.75 4.18 4.74 1uagA1 ILE 11 HB -0.02 -0.08 0.22 -0.04 1.89 1.97 1uagA1 ILE 11 HG12 -0.02 -0.00 -0.10 -0.04 1.49 1.33 1uagA1 ILE 11 HG13 -0.00 0.07 -0.22 -0.04 1.21 1.01 1uagA1 ILE 11 HG23 -0.05 -0.03 -0.08 -0.04 0.93 0.72 1uagA1 ILE 11 HD13 -0.06 0.00 -0.10 -0.04 0.88 0.68 1uagA1 GLY 12 H 0.02 0.85 0.21 -0.55 8.43 8.97 1uagA1 GLY 12 HA2 0.01 -0.10 0.41 -0.51 4.01 3.82 1uagA1 GLY 12 HA3 0.01 0.05 0.94 -0.51 4.01 4.50 1uagA1 LEU 13 H 0.02 0.12 0.00 -0.55 8.37 7.96 1uagA1 LEU 13 HA 0.03 0.31 0.73 -0.75 4.35 4.66 1uagA1 LEU 13 HB2 0.03 -0.04 -0.00 -0.04 1.64 1.58 1uagA1 LEU 13 HB3 0.02 -0.12 0.07 -0.04 1.64 1.57 1uagA1 LEU 13 HG 0.05 0.05 -0.22 -0.04 1.64 1.48 1uagA1 LEU 13 HD13 0.04 0.02 -0.18 -0.04 0.93 0.78 1uagA1 LEU 13 HD23 0.04 0.03 -0.22 -0.04 0.89 0.70 1uagA1 GLY 14 H 0.02 -0.03 -0.35 -0.55 8.43 7.53 1uagA1 GLY 14 HA2 0.02 0.27 0.84 -0.51 4.01 4.63 1uagA1 GLY 14 HA3 0.02 -0.04 0.41 -0.51 4.01 3.90 1uagA1 LEU 15 H 0.02 0.16 0.15 -0.55 8.37 8.15 1uagA1 LEU 15 HA 0.02 0.21 0.33 -0.75 4.35 4.15 1uagA1 LEU 15 HB2 0.02 -0.12 0.13 -0.04 1.64 1.63 1uagA1 LEU 15 HB3 0.01 0.13 0.03 -0.04 1.64 1.77 1uagA1 LEU 15 HG 0.01 -0.10 0.12 -0.04 1.64 1.63 1uagA1 LEU 15 HD13 0.01 0.05 0.07 -0.04 0.93 1.01 1uagA1 LEU 15 HD23 0.01 0.03 0.01 -0.04 0.89 0.90 1uagA1 THR 16 H 0.02 0.02 -0.02 -0.55 8.28 7.74 1uagA1 THR 16 HA 0.00 0.11 0.51 -0.75 4.39 4.25 1uagA1 THR 16 HB 0.01 -0.06 0.14 -0.04 4.32 4.37 1uagA1 THR 16 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.19 1uagA1 GLY 17 H 0.02 -0.14 -0.27 -0.55 8.43 7.50 1uagA1 GLY 17 HA2 0.04 0.07 0.27 -0.51 4.01 3.88 1uagA1 GLY 17 HA3 0.03 0.44 0.26 -0.51 4.01 4.23 1uagA1 LEU 18 H 0.03 0.34 -0.30 -0.55 8.37 7.89 1uagA1 LEU 18 HA 0.05 0.11 0.44 -0.75 4.35 4.19 1uagA1 LEU 18 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 1uagA1 LEU 18 HB3 0.03 0.06 -0.02 -0.04 1.64 1.68 1uagA1 LEU 18 HG 0.03 -0.04 -0.07 -0.04 1.64 1.52 1uagA1 LEU 18 HD13 0.02 -0.04 -0.11 -0.04 0.93 0.76 1uagA1 LEU 18 HD23 0.04 0.07 -0.13 -0.04 0.89 0.83 1uagA1 SER 19 H 0.03 0.36 -0.14 -0.55 8.46 8.17 1uagA1 SER 19 HA 0.04 0.12 0.47 -0.75 4.49 4.36 1uagA1 SER 19 HB2 0.02 -0.01 0.05 -0.04 3.95 3.98 1uagA1 SER 19 HB3 0.02 0.06 0.16 -0.04 3.93 4.12 1uagA1 CYS 20 H 0.04 0.41 -0.24 -0.55 8.50 8.16 1uagA1 CYS 20 HA -0.01 0.05 0.43 -0.75 4.58 4.29 1uagA1 CYS 20 HB2 0.10 0.12 0.06 -0.04 2.97 3.20 1uagA1 CYS 20 HB3 0.22 0.04 -0.07 -0.04 2.97 3.12 1uagA1 VAL 21 H 0.10 0.45 -0.10 -0.55 8.24 8.15 1uagA1 VAL 21 HA 0.18 0.05 0.42 -0.75 4.13 4.03 1uagA1 VAL 21 HB 0.07 0.08 0.21 -0.04 2.12 2.44 1uagA1 VAL 21 HG13 0.06 0.01 -0.05 -0.04 0.97 0.95 1uagA1 VAL 21 HG23 0.07 0.05 -0.00 -0.04 0.95 1.02 1uagA1 ASP 22 H 0.09 0.44 -0.20 -0.55 8.40 8.17 1uagA1 ASP 22 HA 0.06 0.02 0.26 -0.75 4.63 4.22 1uagA1 ASP 22 HB2 0.06 0.06 0.13 -0.04 2.71 2.93 1uagA1 ASP 22 HB3 0.05 -0.00 0.01 -0.04 2.70 2.72 1uagA1 PHE 23 H 0.16 0.39 -0.22 -0.55 8.34 8.12 1uagA1 PHE 23 HA -0.11 0.03 0.36 -0.75 4.62 4.15 1uagA1 PHE 23 HB2 -0.15 -0.02 0.09 -0.04 3.15 3.03 1uagA1 PHE 23 HB3 -0.32 0.11 0.16 -0.04 3.06 2.97 1uagA1 PHE 23 HD2 -1.03 0.01 -0.13 -0.04 7.28 6.09 1uagA1 PHE 23 HE2 -0.54 0.02 -0.11 -0.04 7.38 6.71 1uagA1 PHE 23 HZ -0.01 0.13 -0.10 -0.04 7.32 7.30 1uagA1 PHE 24 H 0.14 0.56 -0.15 -0.55 8.34 8.35 1uagA1 PHE 24 HA -0.11 0.03 0.45 -0.75 4.62 4.24 1uagA1 PHE 24 HB2 0.04 0.07 0.16 -0.04 3.15 3.37 1uagA1 PHE 24 HB3 -0.01 0.11 -0.02 -0.04 3.06 3.10 1uagA1 PHE 24 HD2 0.01 0.07 -0.09 -0.04 7.28 7.22 1uagA1 PHE 24 HE2 -0.49 -0.06 -0.13 -0.04 7.38 6.66 1uagA1 PHE 24 HZ -0.36 -0.03 -0.15 -0.04 7.32 6.74 1uagA1 LEU 25 H 0.11 0.56 -0.03 -0.55 8.37 8.46 1uagA1 LEU 25 HA 0.05 0.06 0.22 -0.75 4.35 3.92 1uagA1 LEU 25 HB2 0.04 0.04 0.17 -0.04 1.64 1.86 1uagA1 LEU 25 HB3 0.02 -0.09 0.05 -0.04 1.64 1.59 1uagA1 LEU 25 HG 0.08 0.27 0.14 -0.04 1.64 2.09 1uagA1 LEU 25 HD13 0.04 -0.05 -0.05 -0.04 0.93 0.83 1uagA1 LEU 25 HD23 0.03 0.03 -0.01 -0.04 0.89 0.90 1uagA1 ALA 26 H -0.04 0.61 -0.19 -0.55 8.40 8.23 1uagA1 ALA 26 HA -0.03 -0.04 0.27 -0.75 4.34 3.79 1uagA1 ALA 26 HB3 -0.08 0.01 0.10 -0.04 1.41 1.40 1uagA1 ARG 27 H -0.09 0.47 -0.69 -0.55 8.46 7.60 1uagA1 ARG 27 HA -0.08 0.13 0.83 -0.75 4.34 4.46 1uagA1 ARG 27 HB2 -0.20 0.12 0.15 -0.04 1.90 1.93 1uagA1 ARG 27 HB3 -0.02 -0.14 0.16 -0.04 1.80 1.75 1uagA1 ARG 27 HG2 -0.16 -0.04 0.05 -0.04 1.67 1.48 1uagA1 ARG 27 HG3 -0.28 0.01 -0.14 -0.04 1.67 1.22 1uagA1 ARG 27 HD2 -1.26 0.22 -0.07 -0.04 3.22 2.07 1uagA1 ARG 27 HD3 -0.52 -0.07 -0.04 -0.04 3.22 2.55 1uagA1 GLY 28 H -0.01 0.50 -0.14 -0.55 8.43 8.24 1uagA1 GLY 28 HA2 0.01 -0.00 0.30 -0.51 4.01 3.80 1uagA1 GLY 28 HA3 0.01 0.01 0.48 -0.51 4.01 4.00 1uagA1 VAL 29 H 0.06 0.53 -0.16 -0.55 8.24 8.12 1uagA1 VAL 29 HA 0.03 0.11 0.85 -0.75 4.13 4.36 1uagA1 VAL 29 HB 0.28 -0.03 -0.06 -0.04 2.12 2.27 1uagA1 VAL 29 HG13 -0.04 -0.01 -0.26 -0.04 0.97 0.63 1uagA1 VAL 29 HG23 0.16 0.01 -0.35 -0.04 0.95 0.73 1uagA1 THR 30 H -0.01 0.17 0.04 -0.55 8.28 7.93 1uagA1 THR 30 HA 0.01 0.16 0.79 -0.75 4.39 4.59 1uagA1 THR 30 HB -0.05 -0.03 0.17 -0.04 4.32 4.37 1uagA1 THR 30 HG23 -0.04 0.03 -0.02 -0.04 1.22 1.15 1uagA1 PRO 31 HA -0.19 0.23 0.80 -0.51 4.44 4.76 1uagA1 PRO 31 HB2 -0.13 0.02 -0.08 -0.04 2.28 2.05 1uagA1 PRO 31 HB3 -0.34 -0.02 -0.06 -0.04 2.02 1.56 1uagA1 PRO 31 HG2 0.03 -0.05 -0.05 -0.04 2.03 1.92 1uagA1 PRO 31 HG3 0.14 0.02 0.03 -0.04 2.03 2.18 1uagA1 PRO 31 HD2 0.02 0.01 0.24 -0.04 3.68 3.91 1uagA1 PRO 31 HD3 0.08 0.40 0.22 -0.04 3.65 4.31 1uagA1 ARG 32 H -0.21 0.54 0.40 -0.55 8.46 8.64 1uagA1 ARG 32 HA -0.16 0.29 0.86 -0.75 4.34 4.57 1uagA1 ARG 32 HB2 -0.49 -0.04 0.11 -0.04 1.90 1.44 1uagA1 ARG 32 HB3 -1.04 -0.04 0.01 -0.04 1.80 0.69 1uagA1 ARG 32 HG2 -0.51 0.04 0.03 -0.04 1.67 1.18 1uagA1 ARG 32 HG3 -0.48 0.06 -0.09 -0.04 1.67 1.11 1uagA1 ARG 32 HD2 -2.71 -0.06 -0.06 -0.04 3.22 0.35 1uagA1 ARG 32 HD3 -0.85 0.01 -0.03 -0.04 3.22 2.31 1uagA1 VAL 33 H 0.22 0.62 0.29 -0.55 8.24 8.81 1uagA1 VAL 33 HA 0.12 0.27 1.10 -0.75 4.13 4.87 1uagA1 VAL 33 HB 0.07 0.03 -0.18 -0.04 2.12 2.00 1uagA1 VAL 33 HG13 0.11 0.04 -0.06 -0.04 0.97 1.02 1uagA1 VAL 33 HG23 0.07 -0.05 -0.15 -0.04 0.95 0.78 1uagA1 MET 34 H 0.12 0.65 0.44 -0.55 8.47 9.13 1uagA1 MET 34 HA 0.14 0.32 1.09 -0.75 4.52 5.31 1uagA1 MET 34 HB2 0.05 0.12 0.18 -0.04 2.15 2.46 1uagA1 MET 34 HB3 0.07 0.00 0.00 -0.04 2.03 2.06 1uagA1 MET 34 HG2 0.08 0.19 0.07 -0.04 2.63 2.93 1uagA1 MET 34 HG3 0.00 -0.14 -0.17 -0.04 2.56 2.21 1uagA1 MET 34 HE3 0.13 0.04 -0.10 -0.04 2.10 2.14 1uagA1 ASP 35 H 0.05 0.81 0.42 -0.55 8.40 9.13 1uagA1 ASP 35 HA -0.00 -0.05 0.68 -0.75 4.63 4.50 1uagA1 ASP 35 HB2 0.02 0.03 -0.31 -0.04 2.71 2.42 1uagA1 ASP 35 HB3 0.01 0.21 0.05 -0.04 2.70 2.93 1uagA1 THR 36 H -0.02 0.09 0.08 -0.55 8.28 7.88 1uagA1 THR 36 HA -0.01 0.15 0.36 -0.75 4.39 4.14 1uagA1 THR 36 HB 0.02 0.11 -0.03 -0.04 4.32 4.38 1uagA1 THR 36 HG23 -0.04 -0.03 -0.11 -0.04 1.22 1.00 1uagA1 ARG 37 H -0.01 -0.06 -0.16 -0.55 8.46 7.69 1uagA1 ARG 37 HA -0.01 0.11 0.48 -0.75 4.34 4.18 1uagA1 ARG 37 HB2 -0.00 -0.06 0.02 -0.04 1.90 1.82 1uagA1 ARG 37 HB3 -0.00 0.06 -0.12 -0.04 1.80 1.70 1uagA1 ARG 37 HG2 0.00 0.09 0.01 -0.04 1.67 1.73 1uagA1 ARG 37 HG3 0.00 -0.09 0.02 -0.04 1.67 1.56 1uagA1 ARG 37 HD2 0.01 0.08 0.02 -0.04 3.22 3.29 1uagA1 ARG 37 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 1uagA1 MET 38 H -0.02 0.16 0.16 -0.55 8.47 8.23 1uagA1 MET 38 HA -0.05 0.09 0.47 -0.75 4.52 4.28 1uagA1 MET 38 HB2 -0.02 0.03 0.17 -0.04 2.15 2.29 1uagA1 MET 38 HB3 -0.02 -0.04 0.09 -0.04 2.03 2.02 1uagA1 MET 38 HG2 -0.03 0.01 0.00 -0.04 2.63 2.57 1uagA1 MET 38 HG3 -0.03 0.03 -0.09 -0.04 2.56 2.43 1uagA1 MET 38 HE3 -0.08 0.01 -0.08 -0.04 2.10 1.92 1uagA1 THR 39 H -0.01 0.04 -0.20 -0.55 8.28 7.55 1uagA1 THR 39 HA -0.01 0.29 0.80 -0.75 4.39 4.71 1uagA1 THR 39 HB -0.01 -0.06 0.16 -0.04 4.32 4.37 1uagA1 THR 39 HG23 -0.00 0.03 -0.02 -0.04 1.22 1.18 1uagA1 PRO 40 HA 0.01 0.09 0.54 -0.51 4.44 4.56 1uagA1 PRO 40 HB2 0.01 0.08 0.02 -0.04 2.28 2.35 1uagA1 PRO 40 HB3 0.01 -0.12 0.05 -0.04 2.02 1.92 1uagA1 PRO 40 HG2 0.01 0.02 -0.04 -0.04 2.03 1.98 1uagA1 PRO 40 HG3 0.01 0.02 -0.03 -0.04 2.03 1.99 1uagA1 PRO 40 HD2 -0.00 0.20 -0.00 -0.04 3.68 3.84 1uagA1 PRO 40 HD3 -0.01 0.35 -0.34 -0.04 3.65 3.61 1uagA1 PRO 41 HA 0.01 0.14 0.28 -0.51 4.44 4.36 1uagA1 PRO 41 HB2 0.01 -0.03 0.10 -0.04 2.28 2.32 1uagA1 PRO 41 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1uagA1 PRO 41 HG2 0.02 -0.03 0.16 -0.04 2.03 2.13 1uagA1 PRO 41 HG3 0.01 0.11 0.15 -0.04 2.03 2.26 1uagA1 PRO 41 HD2 0.01 0.07 0.23 -0.04 3.68 3.96 1uagA1 PRO 41 HD3 0.01 0.09 0.29 -0.04 3.65 4.00 1uagA1 GLY 42 H 0.02 0.50 -0.00 -0.55 8.43 8.40 1uagA1 GLY 42 HA2 0.02 0.10 0.44 -0.51 4.01 4.05 1uagA1 GLY 42 HA3 0.02 0.02 0.16 -0.51 4.01 3.70 1uagA1 LEU 43 H 0.01 0.41 -0.51 -0.55 8.37 7.74 1uagA1 LEU 43 HA 0.02 0.04 0.22 -0.75 4.35 3.88 1uagA1 LEU 43 HB2 0.01 0.26 0.08 -0.04 1.64 1.95 1uagA1 LEU 43 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 1uagA1 LEU 43 HG 0.01 -0.06 -0.00 -0.04 1.64 1.54 1uagA1 LEU 43 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.87 1uagA1 LEU 43 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1uagA1 ASP 44 H 0.01 0.16 -0.24 -0.55 8.40 7.79 1uagA1 ASP 44 HA 0.01 0.09 0.22 -0.75 4.63 4.19 1uagA1 ASP 44 HB2 0.01 0.03 0.07 -0.04 2.71 2.78 1uagA1 ASP 44 HB3 0.01 0.02 -0.09 -0.04 2.70 2.60 1uagA1 LYS 45 H 0.02 0.19 -0.50 -0.55 8.42 7.58 1uagA1 LYS 45 HA 0.02 0.16 0.53 -0.75 4.32 4.28 1uagA1 LYS 45 HB2 0.02 -0.00 -0.02 -0.04 1.87 1.83 1uagA1 LYS 45 HB3 0.02 -0.01 0.08 -0.04 1.79 1.84 1uagA1 LYS 45 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.36 1uagA1 LYS 45 HG3 0.01 0.05 -0.16 -0.04 1.46 1.32 1uagA1 LYS 45 HD2 0.01 -0.09 -0.08 -0.04 1.69 1.50 1uagA1 LYS 45 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 1uagA1 LYS 45 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 1uagA1 LYS 45 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 1uagA1 LEU 46 H 0.02 0.31 -0.30 -0.55 8.37 7.86 1uagA1 LEU 46 HA 0.03 0.01 0.47 -0.75 4.35 4.10 1uagA1 LEU 46 HB2 0.04 -0.05 0.05 -0.04 1.64 1.64 1uagA1 LEU 46 HB3 0.03 0.08 0.07 -0.04 1.64 1.78 1uagA1 LEU 46 HG 0.04 0.20 -0.15 -0.04 1.64 1.70 1uagA1 LEU 46 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.86 1uagA1 LEU 46 HD23 0.06 -0.03 -0.14 -0.04 0.89 0.74 1uagA1 PRO 47 HA 0.02 0.05 0.50 -0.51 4.44 4.50 1uagA1 PRO 47 HB2 0.02 -0.08 -0.02 -0.04 2.28 2.16 1uagA1 PRO 47 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 1uagA1 PRO 47 HG2 0.03 0.01 0.08 -0.04 2.03 2.12 1uagA1 PRO 47 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 1uagA1 PRO 47 HD2 0.04 0.01 0.26 -0.04 3.68 3.94 1uagA1 PRO 47 HD3 0.03 0.26 0.23 -0.04 3.65 4.12 1uagA1 GLU 48 H 0.02 0.11 0.18 -0.55 8.60 8.36 1uagA1 GLU 48 HA 0.02 0.18 0.06 -0.75 4.29 3.79 1uagA1 GLU 48 HB2 0.01 -0.05 0.16 -0.04 2.09 2.17 1uagA1 GLU 48 HB3 0.01 0.01 0.04 -0.04 1.99 2.02 1uagA1 GLU 48 HG2 0.02 0.02 0.05 -0.04 2.34 2.38 1uagA1 GLU 48 HG3 0.02 0.07 0.06 -0.04 2.34 2.45 1uagA1 ALA 49 H 0.01 -0.01 -0.38 -0.55 8.40 7.47 1uagA1 ALA 49 HA 0.01 0.09 0.31 -0.75 4.34 3.99 1uagA1 ALA 49 HB3 0.00 -0.01 0.01 -0.04 1.41 1.38 1uagA1 VAL 50 H 0.02 0.46 -0.34 -0.55 8.24 7.83 1uagA1 VAL 50 HA -0.01 0.11 0.70 -0.75 4.13 4.18 1uagA1 VAL 50 HB 0.03 0.09 0.07 -0.04 2.12 2.27 1uagA1 VAL 50 HG13 0.03 0.07 -0.08 -0.04 0.97 0.94 1uagA1 VAL 50 HG23 0.02 -0.05 -0.03 -0.04 0.95 0.86 1uagA1 GLU 51 H -0.05 0.18 0.22 -0.55 8.60 8.41 1uagA1 GLU 51 HA 0.10 0.09 0.61 -0.75 4.29 4.33 1uagA1 GLU 51 HB2 -0.27 -0.04 0.14 -0.04 2.09 1.88 1uagA1 GLU 51 HB3 0.12 -0.03 -0.03 -0.04 1.99 2.01 1uagA1 GLU 51 HG2 0.03 0.01 0.04 -0.04 2.34 2.38 1uagA1 GLU 51 HG3 -0.07 0.09 0.08 -0.04 2.34 2.39 1uagA1 ARG 52 H 0.27 0.24 0.26 -0.55 8.46 8.68 1uagA1 ARG 52 HA 0.36 0.37 1.02 -0.75 4.34 5.34 1uagA1 ARG 52 HB2 0.12 -0.09 -0.00 -0.04 1.90 1.89 1uagA1 ARG 52 HB3 0.12 0.10 -0.29 -0.04 1.80 1.69 1uagA1 ARG 52 HG2 0.06 -0.07 -0.21 -0.04 1.67 1.42 1uagA1 ARG 52 HG3 0.06 -0.02 -0.07 -0.04 1.67 1.59 1uagA1 ARG 52 HD2 0.11 -0.09 0.15 -0.04 3.22 3.35 1uagA1 ARG 52 HD3 0.05 -0.03 0.01 -0.04 3.22 3.21 1uagA1 HIS 53 H 0.18 0.45 0.36 -0.55 8.41 8.85 1uagA1 HIS 53 HA -0.15 0.13 0.85 -0.75 4.63 4.71 1uagA1 HIS 53 HB2 -1.12 0.06 -0.12 -0.04 3.26 2.04 1uagA1 HIS 53 HB3 -0.45 -0.08 0.15 -0.04 3.20 2.77 1uagA1 HIS 53 HD2 -0.22 0.14 -0.31 -0.04 6.97 6.53 1uagA1 HIS 53 HE1 -0.27 -0.01 -0.08 -0.04 7.75 7.35 1uagA1 THR 54 H -0.35 0.22 0.22 -0.55 8.28 7.83 1uagA1 THR 54 HA -0.06 0.27 1.16 -0.75 4.39 5.00 1uagA1 THR 54 HB -0.05 0.22 0.20 -0.04 4.32 4.64 1uagA1 THR 54 HG23 -0.02 -0.05 -0.17 -0.04 1.22 0.94 1uagA1 GLY 55 H -0.05 0.35 -0.32 -0.55 8.43 7.86 1uagA1 GLY 55 HA2 -0.04 -0.03 0.10 -0.51 4.01 3.52 1uagA1 GLY 55 HA3 -0.09 0.09 0.45 -0.51 4.01 3.95 1uagA1 SER 56 H -0.02 0.43 -0.28 -0.55 8.46 8.04 1uagA1 SER 56 HA 0.02 -0.03 0.39 -0.75 4.49 4.12 1uagA1 SER 56 HB2 0.04 -0.03 0.14 -0.04 3.95 4.06 1uagA1 SER 56 HB3 0.02 0.19 0.02 -0.04 3.93 4.12 1uagA1 LEU 57 H -0.03 0.11 0.08 -0.55 8.37 7.98 1uagA1 LEU 57 HA -0.10 0.14 0.67 -0.75 4.35 4.30 1uagA1 LEU 57 HB2 -0.16 -0.02 0.02 -0.04 1.64 1.44 1uagA1 LEU 57 HB3 -0.17 0.07 -0.12 -0.04 1.64 1.38 1uagA1 LEU 57 HG -0.43 -0.04 -0.04 -0.04 1.64 1.10 1uagA1 LEU 57 HD13 -0.47 0.00 -0.10 -0.04 0.93 0.32 1uagA1 LEU 57 HD23 -0.12 0.02 -0.16 -0.04 0.89 0.58 1uagA1 ASN 58 H -0.35 0.21 -0.04 -0.55 8.53 7.81 1uagA1 ASN 58 HA -0.48 0.20 0.83 -0.75 4.76 4.55 1uagA1 ASN 58 HB2 -2.25 0.12 -0.05 -0.04 2.88 0.65 1uagA1 ASN 58 HB3 -0.90 0.01 0.12 -0.04 2.79 1.97 1uagA1 ASN 58 HD21 -0.81 0.06 -0.04 -0.04 7.03 6.21 1uagA1 ASN 58 HD22 -1.59 0.08 -0.04 -0.04 7.74 6.15 1uagA1 ASP 59 H -0.15 0.28 0.05 -0.55 8.40 8.04 1uagA1 ASP 59 HA -0.04 0.09 0.43 -0.75 4.63 4.35 1uagA1 ASP 59 HB2 -0.04 0.02 0.05 -0.04 2.71 2.70 1uagA1 ASP 59 HB3 -0.01 0.10 -0.01 -0.04 2.70 2.73 1uagA1 GLU 60 H -0.09 0.07 -0.17 -0.55 8.60 7.87 1uagA1 GLU 60 HA 0.04 0.15 0.44 -0.75 4.29 4.17 1uagA1 GLU 60 HB2 0.06 -0.04 -0.00 -0.04 2.09 2.07 1uagA1 GLU 60 HB3 0.11 0.10 -0.01 -0.04 1.99 2.15 1uagA1 GLU 60 HG2 0.01 0.06 -0.01 -0.04 2.34 2.36 1uagA1 GLU 60 HG3 -0.05 -0.12 0.03 -0.04 2.34 2.17 1uagA1 TRP 61 H 0.08 -0.01 -0.36 -0.55 7.97 7.14 1uagA1 TRP 61 HA -0.05 0.15 0.35 -0.75 4.62 4.31 1uagA1 TRP 61 HB2 -0.13 0.02 0.05 -0.04 3.23 3.13 1uagA1 TRP 61 HB3 -0.07 0.04 -0.11 -0.04 3.23 3.05 1uagA1 TRP 61 HD1 -0.05 -0.06 -0.25 -0.04 7.22 6.82 1uagA1 TRP 61 HE1 -0.01 0.03 -0.08 -0.04 10.20 10.10 1uagA1 TRP 61 HE3 -0.05 -0.03 -0.22 -0.04 7.59 7.25 1uagA1 TRP 61 HZ2 0.03 0.03 -0.08 -0.04 7.44 7.38 1uagA1 TRP 61 HZ3 0.03 0.14 -0.25 -0.04 7.13 7.01 1uagA1 TRP 61 HH2 0.05 0.03 -0.40 -0.04 7.19 6.83 1uagA1 LEU 62 H 0.08 0.35 -0.12 -0.55 8.37 8.14 1uagA1 LEU 62 HA 0.05 0.05 0.29 -0.75 4.35 3.98 1uagA1 LEU 62 HB2 0.00 -0.04 0.11 -0.04 1.64 1.67 1uagA1 LEU 62 HB3 0.01 0.06 -0.06 -0.04 1.64 1.61 1uagA1 LEU 62 HG -0.02 0.14 -0.08 -0.04 1.64 1.64 1uagA1 LEU 62 HD13 -0.06 -0.03 -0.27 -0.04 0.93 0.53 1uagA1 LEU 62 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.72 1uagA1 MET 63 H 0.04 0.60 -0.12 -0.55 8.47 8.44 1uagA1 MET 63 HA 0.02 0.09 0.37 -0.75 4.52 4.25 1uagA1 MET 63 HB2 0.03 0.06 0.08 -0.04 2.15 2.27 1uagA1 MET 63 HB3 0.02 0.00 0.07 -0.04 2.03 2.08 1uagA1 MET 63 HG2 0.01 -0.01 0.04 -0.04 2.63 2.63 1uagA1 MET 63 HG3 0.01 -0.06 -0.03 -0.04 2.56 2.45 1uagA1 MET 63 HE3 0.01 0.03 -0.05 -0.04 2.10 2.05 1uagA1 ALA 64 H 0.05 0.17 -0.71 -0.55 8.40 7.36 1uagA1 ALA 64 HA 0.01 0.10 0.58 -0.75 4.34 4.29 1uagA1 ALA 64 HB3 0.02 -0.02 0.05 -0.04 1.41 1.42 1uagA1 ALA 65 H 0.01 0.29 -0.33 -0.55 8.40 7.82 1uagA1 ALA 65 HA -0.04 -0.04 0.28 -0.75 4.34 3.78 1uagA1 ALA 65 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 1uagA1 ASP 66 H -0.04 0.33 0.38 -0.55 8.40 8.52 1uagA1 ASP 66 HA 0.00 0.17 0.86 -0.75 4.63 4.91 1uagA1 ASP 66 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.77 1uagA1 ASP 66 HB3 0.02 0.01 0.10 -0.04 2.70 2.79 1uagA1 LEU 67 H -0.04 0.38 0.18 -0.55 8.37 8.34 1uagA1 LEU 67 HA 0.02 0.24 0.71 -0.75 4.35 4.56 1uagA1 LEU 67 HB2 0.04 0.01 -0.31 -0.04 1.64 1.33 1uagA1 LEU 67 HB3 -0.07 -0.11 -0.03 -0.04 1.64 1.39 1uagA1 LEU 67 HG 0.17 0.04 -0.12 -0.04 1.64 1.68 1uagA1 LEU 67 HD13 0.02 -0.03 -0.22 -0.04 0.93 0.66 1uagA1 LEU 67 HD23 0.07 0.02 -0.14 -0.04 0.89 0.80 1uagA1 ILE 68 H 0.00 0.78 0.28 -0.55 8.25 8.76 1uagA1 ILE 68 HA -0.03 0.24 0.98 -0.75 4.18 4.62 1uagA1 ILE 68 HB 0.00 0.07 0.11 -0.04 1.89 2.03 1uagA1 ILE 68 HG12 -0.00 -0.05 -0.07 -0.04 1.49 1.33 1uagA1 ILE 68 HG13 -0.00 0.03 -0.34 -0.04 1.21 0.85 1uagA1 ILE 68 HG23 -0.01 -0.05 -0.18 -0.04 0.93 0.65 1uagA1 ILE 68 HD13 0.00 0.04 -0.11 -0.04 0.88 0.78 1uagA1 VAL 69 H -0.03 0.82 0.37 -0.55 8.24 8.85 1uagA1 VAL 69 HA 0.02 0.33 1.00 -0.75 4.13 4.72 1uagA1 VAL 69 HB 0.03 -0.09 0.19 -0.04 2.12 2.21 1uagA1 VAL 69 HG13 0.04 -0.03 -0.27 -0.04 0.97 0.66 1uagA1 VAL 69 HG23 0.08 0.04 -0.18 -0.04 0.95 0.85 1uagA1 ALA 70 H 0.01 0.84 0.33 -0.55 8.40 9.03 1uagA1 ALA 70 HA -0.01 -0.00 0.81 -0.75 4.34 4.38 1uagA1 ALA 70 HB3 -0.01 0.03 0.00 -0.04 1.41 1.39 1uagA1 SER 71 H -0.00 0.62 0.36 -0.55 8.46 8.89 1uagA1 SER 71 HA 0.00 -0.00 0.60 -0.75 4.49 4.34 1uagA1 SER 71 HB2 -0.01 0.03 0.19 -0.04 3.95 4.13 1uagA1 SER 71 HB3 0.01 -0.19 0.13 -0.04 3.93 3.83 1uagA1 PRO 72 HA 0.02 0.28 0.17 -0.51 4.44 4.39 1uagA1 PRO 72 HB2 0.23 -0.02 0.02 -0.04 2.28 2.47 1uagA1 PRO 72 HB3 0.11 -0.00 0.03 -0.04 2.02 2.12 1uagA1 PRO 72 HG2 0.07 0.01 0.09 -0.04 2.03 2.17 1uagA1 PRO 72 HG3 0.06 0.02 0.10 -0.04 2.03 2.18 1uagA1 PRO 72 HD2 0.02 -0.01 0.26 -0.04 3.68 3.91 1uagA1 PRO 72 HD3 0.02 0.12 0.26 -0.04 3.65 4.02 1uagA1 GLY 73 H -0.02 -0.03 -0.48 -0.55 8.43 7.36 1uagA1 GLY 73 HA2 -0.16 0.08 0.30 -0.51 4.01 3.71 1uagA1 GLY 73 HA3 -0.04 -0.07 0.25 -0.51 4.01 3.63 1uagA1 ILE 74 H -0.10 0.51 -0.36 -0.55 8.25 7.76 1uagA1 ILE 74 HA -0.09 0.09 0.89 -0.75 4.18 4.32 1uagA1 ILE 74 HB -0.06 -0.14 -0.05 -0.04 1.89 1.60 1uagA1 ILE 74 HG12 -0.11 0.01 -0.07 -0.04 1.49 1.28 1uagA1 ILE 74 HG13 -0.04 0.17 -0.07 -0.04 1.21 1.22 1uagA1 ILE 74 HG23 -0.05 0.09 -0.07 -0.04 0.93 0.85 1uagA1 ILE 74 HD13 -0.10 -0.03 0.03 -0.04 0.88 0.74 1uagA1 ALA 75 H -0.08 0.09 0.09 -0.55 8.40 7.96 1uagA1 ALA 75 HA -0.18 0.14 0.56 -0.75 4.34 4.11 1uagA1 ALA 75 HB3 -0.10 0.01 0.08 -0.04 1.41 1.36 1uagA1 LEU 76 H -0.04 0.22 0.17 -0.55 8.37 8.17 1uagA1 LEU 76 HA 0.01 0.09 0.42 -0.75 4.35 4.11 1uagA1 LEU 76 HB2 0.02 -0.03 0.09 -0.04 1.64 1.67 1uagA1 LEU 76 HB3 0.02 0.08 -0.03 -0.04 1.64 1.67 1uagA1 LEU 76 HG 0.01 -0.03 0.00 -0.04 1.64 1.58 1uagA1 LEU 76 HD13 0.04 0.02 -0.09 -0.04 0.93 0.86 1uagA1 LEU 76 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1uagA1 ALA 77 H -0.00 0.02 -0.31 -0.55 8.40 7.56 1uagA1 ALA 77 HA 0.03 0.19 0.45 -0.75 4.34 4.25 1uagA1 ALA 77 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 1uagA1 HIS 78 H 0.09 0.40 -0.60 -0.55 8.41 7.75 1uagA1 HIS 78 HA -0.03 0.09 0.51 -0.75 4.63 4.45 1uagA1 HIS 78 HB2 -0.04 0.05 0.14 -0.04 3.26 3.37 1uagA1 HIS 78 HB3 -0.03 -0.04 0.08 -0.04 3.20 3.18 1uagA1 HIS 78 HD2 -0.04 -0.01 0.05 -0.04 6.97 6.93 1uagA1 HIS 78 HE1 -0.02 0.05 0.03 -0.04 7.75 7.76 1uagA1 PRO 79 HA 0.01 0.15 0.38 -0.51 4.44 4.47 1uagA1 PRO 79 HB2 -0.01 0.03 0.04 -0.04 2.28 2.30 1uagA1 PRO 79 HB3 -0.04 0.10 0.13 -0.04 2.02 2.17 1uagA1 PRO 79 HG2 -0.25 -0.03 0.14 -0.04 2.03 1.84 1uagA1 PRO 79 HG3 -0.15 0.09 0.12 -0.04 2.03 2.05 1uagA1 PRO 79 HD2 -0.66 0.00 0.29 -0.04 3.68 3.26 1uagA1 PRO 79 HD3 -0.17 0.31 0.24 -0.04 3.65 3.99 1uagA1 SER 80 H 0.54 0.08 -0.24 -0.55 8.46 8.29 1uagA1 SER 80 HA 0.07 0.12 0.29 -0.75 4.49 4.21 1uagA1 SER 80 HB2 -0.01 -0.06 -0.03 -0.04 3.95 3.81 1uagA1 SER 80 HB3 -0.02 0.03 -0.15 -0.04 3.93 3.74 1uagA1 LEU 81 H 0.17 0.17 -0.41 -0.55 8.37 7.75 1uagA1 LEU 81 HA 0.01 0.08 0.49 -0.75 4.35 4.17 1uagA1 LEU 81 HB2 -0.01 -0.18 0.01 -0.04 1.64 1.41 1uagA1 LEU 81 HB3 0.05 0.27 0.07 -0.04 1.64 1.99 1uagA1 LEU 81 HG 0.01 0.08 -0.02 -0.04 1.64 1.67 1uagA1 LEU 81 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1uagA1 LEU 81 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.68 1uagA1 SER 82 H 0.06 0.57 -0.05 -0.55 8.46 8.49 1uagA1 SER 82 HA 0.03 0.08 0.51 -0.75 4.49 4.34 1uagA1 SER 82 HB2 0.02 -0.03 -0.02 -0.04 3.95 3.88 1uagA1 SER 82 HB3 0.03 0.03 0.03 -0.04 3.93 3.98 1uagA1 ALA 83 H 0.04 0.45 -0.26 -0.55 8.40 8.08 1uagA1 ALA 83 HA 0.02 0.04 0.49 -0.75 4.34 4.14 1uagA1 ALA 83 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1uagA1 ALA 84 H 0.02 0.27 -0.28 -0.55 8.40 7.87 1uagA1 ALA 84 HA 0.01 0.07 0.31 -0.75 4.34 3.97 1uagA1 ALA 84 HB3 0.01 0.02 -0.01 -0.04 1.41 1.40 1uagA1 ALA 85 H 0.02 0.49 -0.11 -0.55 8.40 8.24 1uagA1 ALA 85 HA 0.01 0.19 0.46 -0.75 4.34 4.25 1uagA1 ALA 85 HB3 0.02 -0.00 0.11 -0.04 1.41 1.49 1uagA1 ASP 86 H 0.01 0.55 -0.26 -0.55 8.40 8.15 1uagA1 ASP 86 HA 0.01 -0.01 0.34 -0.75 4.63 4.22 1uagA1 ASP 86 HB2 0.01 0.14 0.17 -0.04 2.71 2.99 1uagA1 ASP 86 HB3 0.01 -0.08 0.05 -0.04 2.70 2.63 1uagA1 ALA 87 H 0.01 0.35 -0.36 -0.55 8.40 7.85 1uagA1 ALA 87 HA 0.01 0.05 0.70 -0.75 4.34 4.34 1uagA1 ALA 87 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1uagA1 GLY 88 H 0.01 0.48 -0.51 -0.55 8.43 7.87 1uagA1 GLY 88 HA2 0.01 0.00 0.25 -0.51 4.01 3.76 1uagA1 GLY 88 HA3 0.01 0.01 0.36 -0.51 4.01 3.88 1uagA1 ILE 89 H 0.01 0.49 -0.12 -0.55 8.25 8.08 1uagA1 ILE 89 HA 0.01 0.13 0.55 -0.75 4.18 4.12 1uagA1 ILE 89 HB 0.01 -0.14 -0.10 -0.04 1.89 1.61 1uagA1 ILE 89 HG12 0.01 0.14 -0.07 -0.04 1.49 1.53 1uagA1 ILE 89 HG13 0.01 -0.00 -0.22 -0.04 1.21 0.96 1uagA1 ILE 89 HG23 0.01 0.03 -0.31 -0.04 0.93 0.62 1uagA1 ILE 89 HD13 0.01 0.00 -0.00 -0.04 0.88 0.85 1uagA1 GLU 90 H 0.02 0.25 0.14 -0.55 8.60 8.47 1uagA1 GLU 90 HA 0.03 0.04 0.42 -0.75 4.29 4.02 1uagA1 GLU 90 HB2 0.03 0.06 0.13 -0.04 2.09 2.27 1uagA1 GLU 90 HB3 0.04 0.09 0.19 -0.04 1.99 2.27 1uagA1 GLU 90 HG2 0.05 -0.09 -0.38 -0.04 2.34 1.88 1uagA1 GLU 90 HG3 0.04 0.00 -0.04 -0.04 2.34 2.30 1uagA1 ILE 91 H 0.03 0.24 0.16 -0.55 8.25 8.13 1uagA1 ILE 91 HA 0.02 0.26 1.06 -0.75 4.18 4.76 1uagA1 ILE 91 HB 0.02 -0.00 0.15 -0.04 1.89 2.01 1uagA1 ILE 91 HG12 0.01 -0.09 -0.11 -0.04 1.49 1.26 1uagA1 ILE 91 HG13 0.01 0.18 -0.56 -0.04 1.21 0.81 1uagA1 ILE 91 HG23 0.01 -0.04 -0.07 -0.04 0.93 0.79 1uagA1 ILE 91 HD13 0.01 -0.04 -0.03 -0.04 0.88 0.78 1uagA1 VAL 92 H 0.03 0.64 0.43 -0.55 8.24 8.78 1uagA1 VAL 92 HA 0.03 0.31 0.81 -0.75 4.13 4.53 1uagA1 VAL 92 HB 0.04 -0.08 0.20 -0.04 2.12 2.23 1uagA1 VAL 92 HG13 0.07 0.02 -0.14 -0.04 0.97 0.87 1uagA1 VAL 92 HG23 0.05 0.00 -0.12 -0.04 0.95 0.84 1uagA1 GLY 93 H 0.02 0.29 0.22 -0.55 8.43 8.40 1uagA1 GLY 93 HA2 0.00 0.24 0.83 -0.51 4.01 4.57 1uagA1 GLY 93 HA3 0.01 0.00 0.45 -0.51 4.01 3.97 1uagA1 ASP 94 H -0.02 0.14 0.14 -0.55 8.40 8.11 1uagA1 ASP 94 HA -0.12 0.22 0.26 -0.75 4.63 4.23 1uagA1 ASP 94 HB2 -0.10 0.05 0.04 -0.04 2.71 2.66 1uagA1 ASP 94 HB3 -0.05 0.06 0.07 -0.04 2.70 2.73 1uagA1 ILE 95 H -0.02 0.07 -0.10 -0.55 8.25 7.66 1uagA1 ILE 95 HA -0.00 0.06 0.35 -0.75 4.18 3.84 1uagA1 ILE 95 HB 0.00 0.10 0.00 -0.04 1.89 1.96 1uagA1 ILE 95 HG12 -0.03 -0.13 0.09 -0.04 1.49 1.38 1uagA1 ILE 95 HG13 -0.03 0.01 0.01 -0.04 1.21 1.16 1uagA1 ILE 95 HG23 0.00 0.04 -0.11 -0.04 0.93 0.82 1uagA1 ILE 95 HD13 -0.14 -0.00 0.01 -0.04 0.88 0.71 1uagA1 GLU 96 H 0.01 0.06 -0.38 -0.55 8.60 7.75 1uagA1 GLU 96 HA 0.04 0.00 0.40 -0.75 4.29 3.98 1uagA1 GLU 96 HB2 0.03 0.09 0.27 -0.04 2.09 2.44 1uagA1 GLU 96 HB3 0.02 0.16 0.23 -0.04 1.99 2.35 1uagA1 GLU 96 HG2 0.05 0.12 0.12 -0.04 2.34 2.59 1uagA1 GLU 96 HG3 0.06 0.09 -0.17 -0.04 2.34 2.28 1uagA1 LEU 97 H -0.05 0.25 -0.16 -0.55 8.37 7.87 1uagA1 LEU 97 HA 0.01 0.13 0.28 -0.75 4.35 4.01 1uagA1 LEU 97 HB2 -0.35 -0.01 0.08 -0.04 1.64 1.31 1uagA1 LEU 97 HB3 -0.74 0.07 -0.09 -0.04 1.64 0.84 1uagA1 LEU 97 HG -0.09 0.07 -0.07 -0.04 1.64 1.51 1uagA1 LEU 97 HD13 -0.38 -0.04 -0.13 -0.04 0.93 0.34 1uagA1 LEU 97 HD23 -0.05 0.03 -0.11 -0.04 0.89 0.71 1uagA1 PHE 98 H 0.03 0.36 -0.27 -0.55 8.34 7.91 1uagA1 PHE 98 HA -0.12 0.08 0.41 -0.75 4.62 4.23 1uagA1 PHE 98 HB2 -0.16 -0.14 -0.05 -0.04 3.15 2.76 1uagA1 PHE 98 HB3 -0.12 0.09 0.11 -0.04 3.06 3.10 1uagA1 PHE 98 HD2 -0.15 0.01 -0.32 -0.04 7.28 6.78 1uagA1 PHE 98 HE2 -0.36 0.04 -0.14 -0.04 7.38 6.87 1uagA1 PHE 98 HZ -1.87 0.04 -0.13 -0.04 7.32 5.31 1uagA1 CYS 99 H 0.10 0.48 -0.13 -0.55 8.50 8.40 1uagA1 CYS 99 HA -0.08 0.01 0.35 -0.75 4.58 4.10 1uagA1 CYS 99 HB2 0.04 0.01 0.08 -0.04 2.97 3.06 1uagA1 CYS 99 HB3 0.03 0.21 -0.12 -0.04 2.97 3.05 1uagA1 ARG 100 H -0.01 0.26 -0.37 -0.55 8.46 7.79 1uagA1 ARG 100 HA -0.00 0.05 0.35 -0.75 4.34 3.98 1uagA1 ARG 100 HB2 0.09 0.11 0.01 -0.04 1.90 2.07 1uagA1 ARG 100 HB3 0.06 0.09 -0.01 -0.04 1.80 1.90 1uagA1 ARG 100 HG2 0.04 -0.02 -0.00 -0.04 1.67 1.66 1uagA1 ARG 100 HG3 0.05 0.05 0.04 -0.04 1.67 1.77 1uagA1 ARG 100 HD2 0.19 -0.07 -0.10 -0.04 3.22 3.20 1uagA1 ARG 100 HD3 0.15 0.03 -0.05 -0.04 3.22 3.31 1uagA1 GLU 101 H -0.13 0.19 -0.39 -0.55 8.60 7.72 1uagA1 GLU 101 HA -0.03 0.19 0.85 -0.75 4.29 4.56 1uagA1 GLU 101 HB2 -0.15 -0.05 0.03 -0.04 2.09 1.88 1uagA1 GLU 101 HB3 -0.00 -0.09 0.00 -0.04 1.99 1.86 1uagA1 GLU 101 HG2 0.13 0.17 -0.02 -0.04 2.34 2.58 1uagA1 GLU 101 HG3 0.37 -0.16 -0.04 -0.04 2.34 2.46 1uagA1 ALA 102 H -0.41 0.40 0.04 -0.55 8.40 7.89 1uagA1 ALA 102 HA -0.26 -0.08 0.41 -0.75 4.34 3.66 1uagA1 ALA 102 HB3 -0.69 -0.02 0.02 -0.04 1.41 0.68 1uagA1 GLN 103 H 0.13 0.06 0.10 -0.55 8.47 8.21 1uagA1 GLN 103 HA 0.03 0.23 0.80 -0.75 4.36 4.65 1uagA1 GLN 103 HB2 0.04 -0.03 0.11 -0.04 2.15 2.23 1uagA1 GLN 103 HB3 0.02 -0.03 0.21 -0.04 2.02 2.17 1uagA1 GLN 103 HG2 -0.00 0.21 -0.21 -0.04 2.40 2.35 1uagA1 GLN 103 HG3 0.00 -0.09 -0.01 -0.04 2.39 2.25 1uagA1 GLN 103 HE21 -0.01 -0.03 -0.11 -0.04 6.97 6.78 1uagA1 GLN 103 HE22 -0.02 0.08 -0.23 -0.04 7.69 7.47 1uagA1 ALA 104 H 0.20 0.18 -0.09 -0.55 8.40 8.14 1uagA1 ALA 104 HA 0.03 0.18 0.56 -0.75 4.34 4.36 1uagA1 ALA 104 HB3 -0.09 0.08 -0.30 -0.04 1.41 1.06 1uagA1 PRO 105 HA 0.08 0.07 0.57 -0.51 4.44 4.65 1uagA1 PRO 105 HB2 0.04 -0.01 0.07 -0.04 2.28 2.34 1uagA1 PRO 105 HB3 0.04 0.01 0.15 -0.04 2.02 2.18 1uagA1 PRO 105 HG2 0.02 0.10 0.15 -0.04 2.03 2.26 1uagA1 PRO 105 HG3 0.03 0.04 0.11 -0.04 2.03 2.16 1uagA1 PRO 105 HD2 0.00 0.39 0.26 -0.04 3.68 4.29 1uagA1 PRO 105 HD3 0.02 0.14 0.19 -0.04 3.65 3.96 1uagA1 ILE 106 H 0.10 0.16 0.27 -0.55 8.25 8.23 1uagA1 ILE 106 HA 0.20 0.25 1.02 -0.75 4.18 4.90 1uagA1 ILE 106 HB 0.11 -0.02 0.08 -0.04 1.89 2.02 1uagA1 ILE 106 HG12 0.35 -0.07 -0.11 -0.04 1.49 1.63 1uagA1 ILE 106 HG13 0.24 0.17 -0.28 -0.04 1.21 1.30 1uagA1 ILE 106 HG23 0.11 -0.04 -0.28 -0.04 0.93 0.67 1uagA1 ILE 106 HD13 0.15 -0.00 -0.07 -0.04 0.88 0.92 1uagA1 VAL 107 H 0.08 0.78 0.39 -0.55 8.24 8.94 1uagA1 VAL 107 HA 0.04 0.25 0.93 -0.75 4.13 4.59 1uagA1 VAL 107 HB 0.02 -0.06 0.23 -0.04 2.12 2.27 1uagA1 VAL 107 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 1uagA1 VAL 107 HG23 0.02 0.02 -0.06 -0.04 0.95 0.89 1uagA1 ALA 108 H 0.02 0.70 0.35 -0.55 8.40 8.92 1uagA1 ALA 108 HA -0.00 0.20 1.05 -0.75 4.34 4.83 1uagA1 ALA 108 HB3 0.01 -0.00 -0.00 -0.04 1.41 1.37 1uagA1 ILE 109 H -0.03 0.60 0.36 -0.55 8.25 8.63 1uagA1 ILE 109 HA -0.03 0.23 1.02 -0.75 4.18 4.65 1uagA1 ILE 109 HB -0.03 -0.05 0.06 -0.04 1.89 1.83 1uagA1 ILE 109 HG12 -0.04 0.01 -0.23 -0.04 1.49 1.19 1uagA1 ILE 109 HG13 -0.02 0.05 -0.73 -0.04 1.21 0.47 1uagA1 ILE 109 HG23 -0.03 -0.04 -0.16 -0.04 0.93 0.66 1uagA1 ILE 109 HD13 -0.04 0.00 -0.32 -0.04 0.88 0.49 1uagA1 THR 110 H -0.05 0.73 0.42 -0.55 8.28 8.84 1uagA1 THR 110 HA -0.04 0.08 0.67 -0.75 4.39 4.35 1uagA1 THR 110 HB -0.07 -0.01 -0.02 -0.04 4.32 4.18 1uagA1 THR 110 HG23 -0.15 0.04 -0.04 -0.04 1.22 1.04 1uagA1 GLY 111 H -0.04 0.31 0.23 -0.55 8.43 8.38 1uagA1 GLY 111 HA2 -0.04 0.23 0.37 -0.51 4.01 4.07 1uagA1 GLY 111 HA3 0.00 0.06 0.77 -0.51 4.01 4.33 1uagA1 SER 112 H 0.02 0.41 0.13 -0.55 8.46 8.47 1uagA1 SER 112 HA 0.08 0.13 0.77 -0.75 4.49 4.71 1uagA1 SER 112 HB2 0.04 0.00 -0.08 -0.04 3.95 3.87 1uagA1 SER 112 HB3 0.06 -0.00 0.02 -0.04 3.93 3.96 1uagA1 ASN 113 H 0.02 0.29 -0.11 -0.55 8.53 8.17 1uagA1 ASN 113 HA -0.02 0.09 0.57 -0.75 4.76 4.65 1uagA1 ASN 113 HB2 -0.02 -0.05 -0.46 -0.04 2.88 2.31 1uagA1 ASN 113 HB3 -0.01 0.08 -0.18 -0.04 2.79 2.64 1uagA1 ASN 113 HD21 -0.16 0.10 -0.04 -0.04 7.03 6.88 1uagA1 ASN 113 HD22 -0.10 0.05 -0.17 -0.04 7.74 7.47 1uagA1 GLY 114 H 0.01 0.16 0.03 -0.55 8.43 8.08 1uagA1 GLY 114 HA2 0.04 0.07 0.25 -0.51 4.01 3.86 1uagA1 GLY 114 HA3 0.03 0.29 0.51 -0.51 4.01 4.33 1uagA1 LYS 115 H -0.00 0.06 -0.48 -0.55 8.42 7.44 1uagA1 LYS 115 HA -0.02 0.18 0.09 -0.75 4.32 3.82 1uagA1 LYS 115 HB2 -0.00 -0.09 -0.08 -0.04 1.87 1.65 1uagA1 LYS 115 HB3 -0.01 0.04 -0.24 -0.04 1.79 1.55 1uagA1 LYS 115 HG2 -0.01 0.05 -0.46 -0.04 1.46 0.99 1uagA1 LYS 115 HG3 -0.00 0.01 -0.31 -0.04 1.46 1.12 1uagA1 LYS 115 HD2 -0.01 0.07 -0.05 -0.04 1.69 1.65 1uagA1 LYS 115 HD3 -0.01 -0.09 0.14 -0.04 1.68 1.68 1uagA1 LYS 115 HE2 0.01 -0.06 -0.15 -0.04 2.99 2.74 1uagA1 LYS 115 HE3 0.00 -0.09 -0.08 -0.04 2.99 2.78 1uagA1 SER 116 H 0.01 0.06 -0.15 -0.55 8.46 7.83 1uagA1 SER 116 HA 0.01 0.11 0.44 -0.75 4.49 4.29 1uagA1 SER 116 HB2 0.05 0.00 -0.05 -0.04 3.95 3.91 1uagA1 SER 116 HB3 0.07 0.11 -0.01 -0.04 3.93 4.06 1uagA1 THR 117 H 0.02 -0.04 -0.36 -0.55 8.28 7.35 1uagA1 THR 117 HA 0.02 0.11 0.38 -0.75 4.39 4.14 1uagA1 THR 117 HB 0.01 0.06 0.02 -0.04 4.32 4.37 1uagA1 THR 117 HG23 0.09 0.03 -0.16 -0.04 1.22 1.14 1uagA1 VAL 118 H -0.05 0.55 -0.14 -0.55 8.24 8.05 1uagA1 VAL 118 HA -0.14 0.09 0.33 -0.75 4.13 3.67 1uagA1 VAL 118 HB -0.07 0.01 0.01 -0.04 2.12 2.03 1uagA1 VAL 118 HG13 -0.12 0.00 -0.22 -0.04 0.97 0.59 1uagA1 VAL 118 HG23 -0.12 0.06 0.00 -0.04 0.95 0.86 1uagA1 THR 119 H -0.06 0.49 -0.22 -0.55 8.28 7.94 1uagA1 THR 119 HA -0.06 0.06 0.26 -0.75 4.39 3.90 1uagA1 THR 119 HB -0.03 -0.01 0.13 -0.04 4.32 4.37 1uagA1 THR 119 HG23 -0.02 -0.02 -0.22 -0.04 1.22 0.92 1uagA1 THR 120 H -0.10 0.57 -0.20 -0.55 8.28 8.00 1uagA1 THR 120 HA -0.08 0.01 0.30 -0.75 4.39 3.87 1uagA1 THR 120 HB -0.39 0.06 0.04 -0.04 4.32 3.99 1uagA1 THR 120 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.11 1uagA1 LEU 121 H -0.35 0.56 -0.21 -0.55 8.37 7.82 1uagA1 LEU 121 HA -0.40 0.02 0.43 -0.75 4.35 3.64 1uagA1 LEU 121 HB2 -0.22 0.05 0.12 -0.04 1.64 1.55 1uagA1 LEU 121 HB3 -0.17 -0.01 -0.09 -0.04 1.64 1.33 1uagA1 LEU 121 HG -0.65 0.04 -0.02 -0.04 1.64 0.97 1uagA1 LEU 121 HD13 -0.09 -0.02 -0.18 -0.04 0.93 0.59 1uagA1 LEU 121 HD23 -0.20 0.00 -0.05 -0.04 0.89 0.59 1uagA1 VAL 122 H -0.13 0.63 -0.14 -0.55 8.24 8.05 1uagA1 VAL 122 HA -0.07 0.03 0.40 -0.75 4.13 3.74 1uagA1 VAL 122 HB -0.05 0.07 0.05 -0.04 2.12 2.15 1uagA1 VAL 122 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 1uagA1 VAL 122 HG23 -0.08 0.08 -0.00 -0.04 0.95 0.91 1uagA1 GLY 123 H -0.07 0.51 -0.20 -0.55 8.43 8.12 1uagA1 GLY 123 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 1uagA1 GLY 123 HA3 -0.03 0.02 0.26 -0.51 4.01 3.75 1uagA1 GLU 124 H -0.09 0.56 -0.17 -0.55 8.60 8.35 1uagA1 GLU 124 HA -0.00 0.01 0.39 -0.75 4.29 3.93 1uagA1 GLU 124 HB2 -0.09 0.12 0.16 -0.04 2.09 2.24 1uagA1 GLU 124 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 1uagA1 GLU 124 HG2 -0.06 0.15 -0.00 -0.04 2.34 2.38 1uagA1 GLU 124 HG3 0.11 -0.06 -0.02 -0.04 2.34 2.32 1uagA1 MET 125 H -0.05 0.57 -0.14 -0.55 8.47 8.31 1uagA1 MET 125 HA -0.01 0.04 0.39 -0.75 4.52 4.19 1uagA1 MET 125 HB2 -0.03 0.13 0.12 -0.04 2.15 2.33 1uagA1 MET 125 HB3 -0.01 -0.06 -0.03 -0.04 2.03 1.88 1uagA1 MET 125 HG2 -0.02 0.06 0.09 -0.04 2.63 2.73 1uagA1 MET 125 HG3 -0.05 0.21 0.01 -0.04 2.56 2.69 1uagA1 MET 125 HE3 -0.04 0.01 -0.22 -0.04 2.10 1.81 1uagA1 ALA 126 H -0.02 0.49 -0.28 -0.55 8.40 8.05 1uagA1 ALA 126 HA -0.01 0.03 0.33 -0.75 4.34 3.94 1uagA1 ALA 126 HB3 -0.02 0.03 0.03 -0.04 1.41 1.42 1uagA1 LYS 127 H -0.01 0.56 -0.05 -0.55 8.42 8.37 1uagA1 LYS 127 HA -0.00 0.12 0.35 -0.75 4.32 4.03 1uagA1 LYS 127 HB2 0.01 0.09 0.15 -0.04 1.87 2.07 1uagA1 LYS 127 HB3 0.01 -0.05 -0.00 -0.04 1.79 1.70 1uagA1 LYS 127 HG2 0.00 -0.03 0.06 -0.04 1.46 1.45 1uagA1 LYS 127 HG3 -0.00 0.10 0.10 -0.04 1.46 1.62 1uagA1 LYS 127 HD2 0.01 -0.02 -0.19 -0.04 1.69 1.45 1uagA1 LYS 127 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1uagA1 LYS 127 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1uagA1 LYS 127 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.86 1uagA1 ALA 128 H 0.00 0.58 -0.24 -0.55 8.40 8.20 1uagA1 ALA 128 HA 0.01 0.00 0.50 -0.75 4.34 4.10 1uagA1 ALA 128 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1uagA1 ALA 129 H -0.00 0.44 -0.38 -0.55 8.40 7.92 1uagA1 ALA 129 HA 0.00 0.02 0.70 -0.75 4.34 4.31 1uagA1 ALA 129 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 1uagA1 GLY 130 H 0.00 0.44 -0.43 -0.55 8.43 7.89 1uagA1 GLY 130 HA2 -0.00 0.02 0.25 -0.51 4.01 3.77 1uagA1 GLY 130 HA3 -0.00 0.02 0.42 -0.51 4.01 3.94 1uagA1 VAL 131 H -0.01 0.42 -0.19 -0.55 8.24 7.91 1uagA1 VAL 131 HA -0.02 0.09 0.50 -0.75 4.13 3.94 1uagA1 VAL 131 HB -0.02 -0.08 -0.06 -0.04 2.12 1.92 1uagA1 VAL 131 HG13 -0.03 -0.00 -0.26 -0.04 0.97 0.64 1uagA1 VAL 131 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.80 1uagA1 ASN 132 H -0.03 0.21 0.14 -0.55 8.53 8.30 1uagA1 ASN 132 HA -0.02 0.07 0.66 -0.75 4.76 4.72 1uagA1 ASN 132 HB2 -0.02 0.06 0.15 -0.04 2.88 3.02 1uagA1 ASN 132 HB3 -0.05 -0.02 0.27 -0.04 2.79 2.95 1uagA1 ASN 132 HD21 -0.01 -0.08 -0.15 -0.04 7.03 6.76 1uagA1 ASN 132 HD22 -0.01 0.04 -0.04 -0.04 7.74 7.68 1uagA1 VAL 133 H -0.02 0.24 0.11 -0.55 8.24 8.02 1uagA1 VAL 133 HA -0.09 0.30 0.85 -0.75 4.13 4.43 1uagA1 VAL 133 HB -0.03 0.00 -0.24 -0.04 2.12 1.82 1uagA1 VAL 133 HG13 -0.01 0.03 0.01 -0.04 0.97 0.96 1uagA1 VAL 133 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.67 1uagA1 GLY 134 H -0.08 0.67 0.39 -0.55 8.43 8.87 1uagA1 GLY 134 HA2 0.07 0.15 0.90 -0.51 4.01 4.62 1uagA1 GLY 134 HA3 0.19 0.06 0.40 -0.51 4.01 4.16 1uagA1 VAL 135 H 0.05 0.23 0.08 -0.55 8.24 8.06 1uagA1 VAL 135 HA 0.04 0.32 1.07 -0.75 4.13 4.81 1uagA1 VAL 135 HB 0.02 -0.02 0.08 -0.04 2.12 2.17 1uagA1 VAL 135 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 1uagA1 VAL 135 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 1uagA1 GLY 136 H -0.03 0.57 0.31 -0.55 8.43 8.74 1uagA1 GLY 136 HA2 -0.01 -0.02 0.56 -0.51 4.01 4.02 1uagA1 GLY 136 HA3 -0.05 0.15 0.28 -0.51 4.01 3.88 1uagA1 GLY 137 H -0.09 0.74 0.22 -0.55 8.43 8.75 1uagA1 GLY 137 HA2 -0.11 -0.10 0.44 -0.51 4.01 3.73 1uagA1 GLY 137 HA3 -0.09 0.32 1.02 -0.51 4.01 4.75 1uagA1 ASN 138 H -0.03 0.88 0.29 -0.55 8.53 9.13 1uagA1 ASN 138 HA 0.02 -0.00 0.12 -0.75 4.76 4.14 1uagA1 ASN 138 HB2 0.00 -0.11 0.07 -0.04 2.88 2.80 1uagA1 ASN 138 HB3 0.01 0.05 -0.22 -0.04 2.79 2.59 1uagA1 ASN 138 HD21 0.05 -0.02 -0.05 -0.04 7.03 6.97 1uagA1 ASN 138 HD22 0.03 0.04 -0.22 -0.04 7.74 7.54 1uagA1 ILE 139 H 0.01 0.14 -0.52 -0.55 8.25 7.33 1uagA1 ILE 139 HA 0.07 -0.00 0.34 -0.75 4.18 3.83 1uagA1 ILE 139 HB 0.02 -0.04 -0.03 -0.04 1.89 1.80 1uagA1 ILE 139 HG12 0.07 0.06 -0.09 -0.04 1.49 1.49 1uagA1 ILE 139 HG13 0.08 -0.09 0.05 -0.04 1.21 1.21 1uagA1 ILE 139 HG23 0.01 0.01 -0.33 -0.04 0.93 0.58 1uagA1 ILE 139 HD13 0.03 0.02 -0.04 -0.04 0.88 0.85 1uagA1 GLY 140 H 0.02 0.43 -0.33 -0.55 8.43 8.00 1uagA1 GLY 140 HA2 0.04 -0.06 0.12 -0.51 4.01 3.61 1uagA1 GLY 140 HA3 0.04 0.20 0.80 -0.51 4.01 4.54 1uagA1 LEU 141 H 0.01 0.07 -0.03 -0.55 8.37 7.87 1uagA1 LEU 141 HA 0.01 0.22 0.85 -0.75 4.35 4.68 1uagA1 LEU 141 HB2 0.02 0.04 0.04 -0.04 1.64 1.70 1uagA1 LEU 141 HB3 0.01 -0.03 0.22 -0.04 1.64 1.79 1uagA1 LEU 141 HG 0.01 -0.01 -0.28 -0.04 1.64 1.32 1uagA1 LEU 141 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 1uagA1 LEU 141 HD23 0.03 0.09 -0.02 -0.04 0.89 0.95 1uagA1 PRO 142 HA -0.04 -0.10 0.36 -0.51 4.44 4.15 1uagA1 PRO 142 HB2 -0.00 0.06 0.11 -0.04 2.28 2.40 1uagA1 PRO 142 HB3 -0.02 -0.04 0.09 -0.04 2.02 2.01 1uagA1 PRO 142 HG2 0.01 0.15 0.03 -0.04 2.03 2.18 1uagA1 PRO 142 HG3 0.00 -0.10 -0.08 -0.04 2.03 1.81 1uagA1 PRO 142 HD2 0.01 0.17 0.19 -0.04 3.68 4.00 1uagA1 PRO 142 HD3 0.01 0.38 0.24 -0.04 3.65 4.24 1uagA1 ALA 143 H -0.13 0.03 0.21 -0.55 8.40 7.96 1uagA1 ALA 143 HA -0.29 0.15 0.41 -0.75 4.34 3.85 1uagA1 ALA 143 HB3 -0.68 0.01 0.04 -0.04 1.41 0.74 1uagA1 LEU 144 H -0.04 -0.02 -0.28 -0.55 8.37 7.48 1uagA1 LEU 144 HA 0.24 0.15 0.26 -0.75 4.35 4.24 1uagA1 LEU 144 HB2 -0.02 -0.09 -0.07 -0.04 1.64 1.42 1uagA1 LEU 144 HB3 0.06 0.16 -0.03 -0.04 1.64 1.79 1uagA1 LEU 144 HG -0.12 -0.18 -0.04 -0.04 1.64 1.26 1uagA1 LEU 144 HD13 -0.43 0.00 -0.13 -0.04 0.93 0.33 1uagA1 LEU 144 HD23 -0.29 0.03 -0.15 -0.04 0.89 0.44 1uagA1 MET 145 H 0.03 0.23 -0.49 -0.55 8.47 7.69 1uagA1 MET 145 HA 0.08 0.17 0.58 -0.75 4.52 4.59 1uagA1 MET 145 HB2 0.03 0.16 0.04 -0.04 2.15 2.34 1uagA1 MET 145 HB3 0.04 0.01 0.06 -0.04 2.03 2.11 1uagA1 MET 145 HG2 0.04 0.07 0.02 -0.04 2.63 2.72 1uagA1 MET 145 HG3 0.04 -0.09 -0.08 -0.04 2.56 2.39 1uagA1 MET 145 HE3 0.03 0.01 0.01 -0.04 2.10 2.11 1uagA1 LEU 146 H 0.10 0.51 -0.38 -0.55 8.37 8.04 1uagA1 LEU 146 HA 0.15 0.09 0.48 -0.75 4.35 4.32 1uagA1 LEU 146 HB2 0.17 0.13 -0.01 -0.04 1.64 1.89 1uagA1 LEU 146 HB3 0.37 -0.06 -0.02 -0.04 1.64 1.89 1uagA1 LEU 146 HG -0.03 -0.01 -0.12 -0.04 1.64 1.44 1uagA1 LEU 146 HD13 -0.13 -0.04 -0.26 -0.04 0.93 0.46 1uagA1 LEU 146 HD23 0.07 0.01 -0.26 -0.04 0.89 0.67 1uagA1 LEU 147 H 0.20 0.23 -0.34 -0.55 8.37 7.91 1uagA1 LEU 147 HA 0.24 -0.04 0.13 -0.75 4.35 3.92 1uagA1 LEU 147 HB2 0.12 0.10 0.11 -0.04 1.64 1.93 1uagA1 LEU 147 HB3 0.06 0.03 -0.10 -0.04 1.64 1.60 1uagA1 LEU 147 HG 0.16 -0.09 0.01 -0.04 1.64 1.68 1uagA1 LEU 147 HD13 0.10 0.02 -0.01 -0.04 0.93 0.99 1uagA1 LEU 147 HD23 -0.50 0.03 -0.15 -0.04 0.89 0.23 1uagA1 ASP 148 H 0.30 0.24 0.16 -0.55 8.40 8.54 1uagA1 ASP 148 HA 0.08 0.08 0.79 -0.75 4.63 4.83 1uagA1 ASP 148 HB2 0.11 0.18 -0.31 -0.04 2.71 2.65 1uagA1 ASP 148 HB3 0.11 0.01 0.05 -0.04 2.70 2.83 1uagA1 ASP 149 H 0.04 0.17 0.15 -0.55 8.40 8.22 1uagA1 ASP 149 HA 0.04 0.17 0.36 -0.75 4.63 4.44 1uagA1 ASP 149 HB2 0.02 -0.05 0.15 -0.04 2.71 2.78 1uagA1 ASP 149 HB3 0.01 0.05 0.07 -0.04 2.70 2.79 1uagA1 GLU 150 H 0.02 -0.02 -0.26 -0.55 8.60 7.79 1uagA1 GLU 150 HA -0.01 0.18 0.55 -0.75 4.29 4.26 1uagA1 GLU 150 HB2 0.00 -0.04 0.00 -0.04 2.09 2.01 1uagA1 GLU 150 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 1uagA1 GLU 150 HG2 0.01 -0.07 -0.01 -0.04 2.34 2.22 1uagA1 GLU 150 HG3 0.00 -0.01 0.00 -0.04 2.34 2.30 1uagA1 CYS 151 H -0.02 0.27 -0.44 -0.55 8.50 7.76 1uagA1 CYS 151 HA -0.11 -0.01 0.24 -0.75 4.58 3.95 1uagA1 CYS 151 HB2 -0.08 -0.06 0.01 -0.04 2.97 2.79 1uagA1 CYS 151 HB3 -0.22 0.15 0.10 -0.04 2.97 2.95 1uagA1 GLU 152 H -0.14 0.72 0.38 -0.55 8.60 9.02 1uagA1 GLU 152 HA -0.08 0.21 0.91 -0.75 4.29 4.57 1uagA1 GLU 152 HB2 -0.06 -0.04 0.12 -0.04 2.09 2.07 1uagA1 GLU 152 HB3 -0.04 -0.02 0.13 -0.04 1.99 2.02 1uagA1 GLU 152 HG2 -0.03 0.04 0.01 -0.04 2.34 2.32 1uagA1 GLU 152 HG3 -0.05 0.18 0.02 -0.04 2.34 2.45 1uagA1 LEU 153 H -0.23 0.23 0.21 -0.55 8.37 8.04 1uagA1 LEU 153 HA -0.06 0.25 0.49 -0.75 4.35 4.27 1uagA1 LEU 153 HB2 -0.03 0.15 -0.12 -0.04 1.64 1.59 1uagA1 LEU 153 HB3 -0.05 -0.13 -0.09 -0.04 1.64 1.33 1uagA1 LEU 153 HG 0.02 -0.01 -0.34 -0.04 1.64 1.26 1uagA1 LEU 153 HD13 0.02 0.05 -0.06 -0.04 0.93 0.89 1uagA1 LEU 153 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.67 1uagA1 TYR 154 H 0.15 0.85 0.27 -0.55 8.29 9.01 1uagA1 TYR 154 HA 0.06 0.21 1.10 -0.75 4.56 5.18 1uagA1 TYR 154 HB2 0.18 0.04 0.09 -0.04 3.06 3.32 1uagA1 TYR 154 HB3 0.13 -0.08 -0.01 -0.04 2.98 2.98 1uagA1 TYR 154 HD2 0.14 0.09 -0.10 -0.04 7.15 7.24 1uagA1 TYR 154 HE2 0.09 0.05 -0.14 -0.04 6.85 6.81 1uagA1 VAL 155 H 0.11 0.74 0.32 -0.55 8.24 8.86 1uagA1 VAL 155 HA 0.05 0.26 1.01 -0.75 4.13 4.69 1uagA1 VAL 155 HB 0.01 -0.09 0.15 -0.04 2.12 2.15 1uagA1 VAL 155 HG13 -0.02 -0.00 -0.05 -0.04 0.97 0.86 1uagA1 VAL 155 HG23 0.01 0.02 -0.27 -0.04 0.95 0.67 1uagA1 LEU 156 H 0.01 0.90 0.30 -0.55 8.37 9.03 1uagA1 LEU 156 HA -0.07 0.21 1.03 -0.75 4.35 4.77 1uagA1 LEU 156 HB2 -0.04 0.04 0.14 -0.04 1.64 1.74 1uagA1 LEU 156 HB3 -0.11 -0.10 -0.08 -0.04 1.64 1.31 1uagA1 LEU 156 HG -0.05 0.08 -0.22 -0.04 1.64 1.40 1uagA1 LEU 156 HD13 -0.17 -0.01 -0.09 -0.04 0.93 0.62 1uagA1 LEU 156 HD23 -0.44 0.00 -0.19 -0.04 0.89 0.22 1uagA1 GLU 157 H -0.04 0.45 0.30 -0.55 8.60 8.76 1uagA1 GLU 157 HA -0.03 0.33 0.96 -0.75 4.29 4.79 1uagA1 GLU 157 HB2 -0.01 0.09 0.03 -0.04 2.09 2.15 1uagA1 GLU 157 HB3 -0.01 -0.31 0.09 -0.04 1.99 1.72 1uagA1 GLU 157 HG2 -0.01 -0.02 -0.33 -0.04 2.34 1.94 1uagA1 GLU 157 HG3 -0.01 0.09 -0.15 -0.04 2.34 2.24 1uagA1 LEU 158 H -0.03 0.92 0.36 -0.55 8.37 9.07 1uagA1 LEU 158 HA -0.03 -0.04 0.95 -0.75 4.35 4.47 1uagA1 LEU 158 HB2 -0.04 0.09 -0.06 -0.04 1.64 1.58 1uagA1 LEU 158 HB3 -0.03 0.03 -0.05 -0.04 1.64 1.55 1uagA1 LEU 158 HG -0.04 0.01 -0.43 -0.04 1.64 1.14 1uagA1 LEU 158 HD13 -0.02 0.04 -0.13 -0.04 0.93 0.77 1uagA1 LEU 158 HD23 -0.06 0.00 -0.07 -0.04 0.89 0.73 1uagA1 SER 159 H -0.01 0.02 0.20 -0.55 8.46 8.13 1uagA1 SER 159 HA -0.04 0.24 0.85 -0.75 4.49 4.78 1uagA1 SER 159 HB2 -0.25 -0.01 0.18 -0.04 3.95 3.83 1uagA1 SER 159 HB3 -0.05 0.08 0.12 -0.04 3.93 4.05 1uagA1 SER 160 H -0.08 0.17 0.17 -0.55 8.46 8.18 1uagA1 SER 160 HA -0.01 0.22 0.47 -0.75 4.49 4.41 1uagA1 SER 160 HB2 0.09 0.15 0.15 -0.04 3.95 4.30 1uagA1 SER 160 HB3 -0.07 0.08 0.14 -0.04 3.93 4.04 1uagA1 PHE 161 H -0.15 -0.03 -0.17 -0.55 8.34 7.44 1uagA1 PHE 161 HA 0.07 0.16 0.27 -0.75 4.62 4.37 1uagA1 PHE 161 HB2 -0.02 -0.20 0.11 -0.04 3.15 3.00 1uagA1 PHE 161 HB3 -0.02 0.24 0.11 -0.04 3.06 3.35 1uagA1 PHE 161 HD2 -0.01 -0.02 -0.05 -0.04 7.28 7.16 1uagA1 PHE 161 HE2 -0.22 0.01 -0.00 -0.04 7.38 7.13 1uagA1 PHE 161 HZ -0.33 -0.07 0.03 -0.04 7.32 6.91 1uagA1 GLN 162 H 0.12 -0.06 -0.13 -0.55 8.47 7.85 1uagA1 GLN 162 HA 0.07 0.05 0.52 -0.75 4.36 4.24 1uagA1 GLN 162 HB2 0.02 0.02 0.19 -0.04 2.15 2.34 1uagA1 GLN 162 HB3 0.01 0.05 0.02 -0.04 2.02 2.07 1uagA1 GLN 162 HG2 0.02 -0.03 0.12 -0.04 2.40 2.47 1uagA1 GLN 162 HG3 0.07 -0.05 0.12 -0.04 2.39 2.49 1uagA1 GLN 162 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.87 1uagA1 GLN 162 HE22 -0.00 -0.02 0.04 -0.04 7.69 7.66 1uagA1 LEU 163 H 0.04 0.40 -0.19 -0.55 8.37 8.08 1uagA1 LEU 163 HA 0.02 0.01 0.44 -0.75 4.35 4.06 1uagA1 LEU 163 HB2 0.01 0.01 0.17 -0.04 1.64 1.78 1uagA1 LEU 163 HB3 -0.01 0.21 0.07 -0.04 1.64 1.86 1uagA1 LEU 163 HG -0.02 -0.16 -0.09 -0.04 1.64 1.33 1uagA1 LEU 163 HD13 -0.08 -0.02 -0.24 -0.04 0.93 0.55 1uagA1 LEU 163 HD23 -0.03 0.00 -0.12 -0.04 0.89 0.69 1uagA1 GLU 164 H 0.11 0.34 -0.17 -0.55 8.60 8.33 1uagA1 GLU 164 HA 0.07 0.10 0.40 -0.75 4.29 4.10 1uagA1 GLU 164 HB2 0.12 0.16 0.17 -0.04 2.09 2.49 1uagA1 GLU 164 HB3 0.09 -0.05 0.04 -0.04 1.99 2.04 1uagA1 GLU 164 HG2 0.18 0.03 0.07 -0.04 2.34 2.58 1uagA1 GLU 164 HG3 0.25 0.19 0.09 -0.04 2.34 2.83 1uagA1 THR 165 H 0.05 0.20 -0.44 -0.55 8.28 7.54 1uagA1 THR 165 HA 0.03 0.28 0.64 -0.75 4.39 4.59 1uagA1 THR 165 HB 0.03 -0.14 -0.05 -0.04 4.32 4.11 1uagA1 THR 165 HG23 0.03 0.03 -0.15 -0.04 1.22 1.08 1uagA1 THR 166 H 0.03 0.58 -0.30 -0.55 8.28 8.04 1uagA1 THR 166 HA 0.03 -0.02 0.87 -0.75 4.39 4.52 1uagA1 THR 166 HB 0.02 0.15 0.08 -0.04 4.32 4.53 1uagA1 THR 166 HG23 0.03 -0.04 -0.18 -0.04 1.22 0.99 1uagA1 SER 167 H 0.03 -0.04 0.23 -0.55 8.46 8.14 1uagA1 SER 167 HA 0.03 0.28 0.90 -0.75 4.49 4.95 1uagA1 SER 167 HB2 0.03 0.04 0.09 -0.04 3.95 4.06 1uagA1 SER 167 HB3 0.03 0.06 -0.11 -0.04 3.93 3.86 1uagA1 SER 168 H 0.03 -0.13 0.11 -0.55 8.46 7.93 1uagA1 SER 168 HA 0.03 0.29 0.59 -0.75 4.49 4.65 1uagA1 SER 168 HB2 0.03 -0.08 0.02 -0.04 3.95 3.89 1uagA1 SER 168 HB3 0.02 0.12 0.05 -0.04 3.93 4.08 1uagA1 LEU 169 H 0.03 0.02 -0.32 -0.55 8.37 7.56 1uagA1 LEU 169 HA 0.05 0.05 0.53 -0.75 4.35 4.22 1uagA1 LEU 169 HB2 0.04 -0.16 -0.04 -0.04 1.64 1.44 1uagA1 LEU 169 HB3 0.03 0.10 -0.01 -0.04 1.64 1.72 1uagA1 LEU 169 HG 0.04 0.07 -0.26 -0.04 1.64 1.45 1uagA1 LEU 169 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.83 1uagA1 LEU 169 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1uagA1 GLN 170 H 0.04 0.17 0.04 -0.55 8.47 8.18 1uagA1 GLN 170 HA 0.04 0.31 0.39 -0.75 4.36 4.35 1uagA1 GLN 170 HB2 0.03 -0.07 0.18 -0.04 2.15 2.26 1uagA1 GLN 170 HB3 0.03 0.13 0.14 -0.04 2.02 2.29 1uagA1 GLN 170 HG2 0.03 0.15 -0.17 -0.04 2.40 2.37 1uagA1 GLN 170 HG3 0.03 0.04 -0.35 -0.04 2.39 2.06 1uagA1 GLN 170 HE21 0.02 -0.07 -0.03 -0.04 6.97 6.85 1uagA1 GLN 170 HE22 0.02 0.01 -0.09 -0.04 7.69 7.59 1uagA1 ALA 171 H 0.05 0.22 -0.22 -0.55 8.40 7.90 1uagA1 ALA 171 HA 0.06 0.02 0.40 -0.75 4.34 4.07 1uagA1 ALA 171 HB3 0.05 0.01 -0.08 -0.04 1.41 1.35 1uagA1 VAL 172 H 0.06 0.33 0.40 -0.55 8.24 8.47 1uagA1 VAL 172 HA 0.04 0.09 0.78 -0.75 4.13 4.29 1uagA1 VAL 172 HB 0.04 -0.05 0.22 -0.04 2.12 2.29 1uagA1 VAL 172 HG13 0.04 0.05 -0.09 -0.04 0.97 0.93 1uagA1 VAL 172 HG23 0.03 0.03 0.09 -0.04 0.95 1.05 1uagA1 ALA 173 H 0.04 0.26 0.09 -0.55 8.40 8.24 1uagA1 ALA 173 HA 0.05 0.36 0.82 -0.75 4.34 4.80 1uagA1 ALA 173 HB3 0.02 -0.01 -0.12 -0.04 1.41 1.26 1uagA1 ALA 174 H 0.10 0.60 0.30 -0.55 8.40 8.85 1uagA1 ALA 174 HA 0.05 0.27 1.05 -0.75 4.34 4.95 1uagA1 ALA 174 HB3 0.12 -0.02 -0.09 -0.04 1.41 1.38 1uagA1 THR 175 H 0.03 0.49 0.37 -0.55 8.28 8.61 1uagA1 THR 175 HA 0.30 0.35 0.87 -0.75 4.39 5.15 1uagA1 THR 175 HB 0.08 0.01 -0.11 -0.04 4.32 4.26 1uagA1 THR 175 HG23 0.00 -0.03 -0.05 -0.04 1.22 1.10 1uagA1 ILE 176 H 0.21 0.38 0.17 -0.55 8.25 8.47 1uagA1 ILE 176 HA -0.05 0.11 0.54 -0.75 4.18 4.02 1uagA1 ILE 176 HB 0.06 0.08 0.21 -0.04 1.89 2.20 1uagA1 ILE 176 HG12 -0.29 -0.07 -0.04 -0.04 1.49 1.05 1uagA1 ILE 176 HG13 -0.64 -0.01 -0.12 -0.04 1.21 0.40 1uagA1 ILE 176 HG23 -0.08 -0.06 -0.19 -0.04 0.93 0.56 1uagA1 ILE 176 HD13 -0.19 0.05 -0.01 -0.04 0.88 0.70 1uagA1 LEU 177 H 0.04 0.57 0.24 -0.55 8.37 8.67 1uagA1 LEU 177 HA 0.33 0.12 0.39 -0.75 4.35 4.43 1uagA1 LEU 177 HB2 0.05 -0.14 0.17 -0.04 1.64 1.68 1uagA1 LEU 177 HB3 0.12 -0.01 -0.02 -0.04 1.64 1.69 1uagA1 LEU 177 HG 0.02 0.14 -0.03 -0.04 1.64 1.73 1uagA1 LEU 177 HD13 -0.01 -0.04 -0.28 -0.04 0.93 0.55 1uagA1 LEU 177 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.72 1uagA1 ASN 178 H 0.03 0.20 0.07 -0.55 8.53 8.28 1uagA1 ASN 178 HA 0.03 0.14 0.34 -0.75 4.76 4.52 1uagA1 ASN 178 HB2 0.03 -0.01 0.01 -0.04 2.88 2.87 1uagA1 ASN 178 HB3 0.07 0.26 0.07 -0.04 2.79 3.14 1uagA1 ASN 178 HD21 0.05 0.31 -0.06 -0.04 7.03 7.28 1uagA1 ASN 178 HD22 0.09 0.15 -0.23 -0.04 7.74 7.71 1uagA1 VAL 179 H 0.00 0.27 0.05 -0.55 8.24 8.01 1uagA1 VAL 179 HA -0.03 0.09 0.72 -0.75 4.13 4.16 1uagA1 VAL 179 HB -0.03 -0.05 0.06 -0.04 2.12 2.07 1uagA1 VAL 179 HG13 -0.11 0.00 -0.14 -0.04 0.97 0.68 1uagA1 VAL 179 HG23 -0.11 0.06 -0.26 -0.04 0.95 0.60 1uagA1 THR 180 H 0.13 0.22 0.07 -0.55 8.28 8.16 1uagA1 THR 180 HA 0.06 0.23 0.71 -0.75 4.39 4.63 1uagA1 THR 180 HB 0.02 0.02 0.10 -0.04 4.32 4.43 1uagA1 THR 180 HG23 0.02 0.02 -0.26 -0.04 1.22 0.96 1uagA1 GLU 181 H 0.02 0.16 0.15 -0.55 8.60 8.38 1uagA1 GLU 181 HA -0.04 0.05 0.25 -0.75 4.29 3.80 1uagA1 GLU 181 HB2 -0.02 0.06 0.20 -0.04 2.09 2.28 1uagA1 GLU 181 HB3 -0.06 -0.03 0.22 -0.04 1.99 2.09 1uagA1 GLU 181 HG2 -0.12 -0.03 -0.19 -0.04 2.34 1.96 1uagA1 GLU 181 HG3 -0.07 0.03 0.05 -0.04 2.34 2.31 1uagA1 ASP 182 H -0.51 0.36 0.26 -0.55 8.40 7.96 1uagA1 ASP 182 HA -0.29 0.05 0.55 -0.75 4.63 4.19 1uagA1 ASP 182 HB2 -0.21 0.11 -0.14 -0.04 2.71 2.42 1uagA1 ASP 182 HB3 -0.50 0.02 0.08 -0.04 2.70 2.25 1uagA1 HIS 183 H -0.32 0.18 0.21 -0.55 8.41 7.94 1uagA1 HIS 183 HA 0.05 0.00 0.40 -0.75 4.63 4.34 1uagA1 HIS 183 HB2 0.02 0.21 -0.24 -0.04 3.26 3.21 1uagA1 HIS 183 HB3 0.35 -0.00 0.16 -0.04 3.20 3.66 1uagA1 HIS 183 HD2 -0.12 0.06 -0.06 -0.04 6.97 6.80 1uagA1 HIS 183 HE1 0.01 0.01 0.05 -0.04 7.75 7.77 1uagA1 MET 184 H -0.04 0.16 -0.12 -0.55 8.47 7.92 1uagA1 MET 184 HA 0.11 0.12 0.49 -0.75 4.52 4.49 1uagA1 MET 184 HB2 -0.05 0.18 0.08 -0.04 2.15 2.32 1uagA1 MET 184 HB3 -0.01 0.06 0.09 -0.04 2.03 2.12 1uagA1 MET 184 HG2 -0.10 -0.11 -0.16 -0.04 2.63 2.22 1uagA1 MET 184 HG3 -0.07 0.04 -0.04 -0.04 2.56 2.45 1uagA1 MET 184 HE3 -0.05 0.00 -0.15 -0.04 2.10 1.86 1uagA1 ASP 185 H 0.04 0.08 -0.21 -0.55 8.40 7.76 1uagA1 ASP 185 HA -0.01 0.15 0.31 -0.75 4.63 4.33 1uagA1 ASP 185 HB2 -0.00 0.06 0.05 -0.04 2.71 2.77 1uagA1 ASP 185 HB3 0.01 -0.08 -0.04 -0.04 2.70 2.55 1uagA1 ARG 186 H 0.03 0.45 -0.49 -0.55 8.46 7.91 1uagA1 ARG 186 HA -0.17 0.16 0.81 -0.75 4.34 4.38 1uagA1 ARG 186 HB2 0.00 0.06 0.09 -0.04 1.90 2.01 1uagA1 ARG 186 HB3 -0.53 0.00 0.07 -0.04 1.80 1.30 1uagA1 ARG 186 HG2 -0.14 -0.05 -0.18 -0.04 1.67 1.26 1uagA1 ARG 186 HG3 -0.46 -0.05 -0.02 -0.04 1.67 1.09 1uagA1 ARG 186 HD2 -0.26 0.05 0.08 -0.04 3.22 3.05 1uagA1 ARG 186 HD3 -0.34 -0.01 -0.06 -0.04 3.22 2.77 1uagA1 TYR 187 H 0.04 0.30 -0.22 -0.55 8.29 7.86 1uagA1 TYR 187 HA 0.13 0.21 0.89 -0.75 4.56 5.05 1uagA1 TYR 187 HB2 0.08 -0.00 0.17 -0.04 3.06 3.27 1uagA1 TYR 187 HB3 0.15 -0.04 0.08 -0.04 2.98 3.12 1uagA1 TYR 187 HD2 0.14 0.07 -0.09 -0.04 7.15 7.23 1uagA1 TYR 187 HE2 0.25 -0.03 -0.06 -0.04 6.85 6.97 1uagA1 PRO 188 HA -0.06 0.13 0.42 -0.51 4.44 4.42 1uagA1 PRO 188 HB2 -0.26 0.05 0.04 -0.04 2.28 2.07 1uagA1 PRO 188 HB3 -0.08 0.04 0.04 -0.04 2.02 1.98 1uagA1 PRO 188 HG2 0.04 0.04 -0.08 -0.04 2.03 1.99 1uagA1 PRO 188 HG3 0.02 0.07 -0.02 -0.04 2.03 2.06 1uagA1 PRO 188 HD2 0.17 0.13 0.10 -0.04 3.68 4.04 1uagA1 PRO 188 HD3 0.01 0.15 -0.22 -0.04 3.65 3.54 1uagA1 PHE 189 H 0.29 0.09 -0.33 -0.55 8.34 7.84 1uagA1 PHE 189 HA 0.05 0.24 0.73 -0.75 4.62 4.89 1uagA1 PHE 189 HB2 0.10 -0.02 0.05 -0.04 3.15 3.24 1uagA1 PHE 189 HB3 0.05 -0.01 0.16 -0.04 3.06 3.22 1uagA1 PHE 189 HD2 0.05 -0.03 -0.01 -0.04 7.28 7.25 1uagA1 PHE 189 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 1uagA1 PHE 189 HZ 0.02 0.02 -0.03 -0.04 7.32 7.28 1uagA1 GLY 190 H 0.13 0.60 -0.12 -0.55 8.43 8.50 1uagA1 GLY 190 HA2 0.08 0.11 0.35 -0.51 4.01 4.04 1uagA1 GLY 190 HA3 0.07 0.05 0.30 -0.51 4.01 3.91 1uagA1 LEU 191 H 0.06 0.20 0.21 -0.55 8.37 8.30 1uagA1 LEU 191 HA 0.13 0.01 0.22 -0.75 4.35 3.96 1uagA1 LEU 191 HB2 0.05 -0.00 0.16 -0.04 1.64 1.81 1uagA1 LEU 191 HB3 0.05 0.07 0.12 -0.04 1.64 1.84 1uagA1 LEU 191 HG 0.07 0.06 -0.12 -0.04 1.64 1.60 1uagA1 LEU 191 HD13 0.17 -0.03 -0.08 -0.04 0.93 0.95 1uagA1 LEU 191 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 1uagA1 GLN 192 H 0.07 0.16 -0.08 -0.55 8.47 8.07 1uagA1 GLN 192 HA 0.01 0.09 0.45 -0.75 4.36 4.16 1uagA1 GLN 192 HB2 0.06 0.07 0.04 -0.04 2.15 2.29 1uagA1 GLN 192 HB3 0.03 0.08 -0.02 -0.04 2.02 2.07 1uagA1 GLN 192 HG2 0.04 -0.07 0.05 -0.04 2.40 2.38 1uagA1 GLN 192 HG3 0.03 0.07 0.02 -0.04 2.39 2.47 1uagA1 GLN 192 HE21 0.01 0.03 -0.04 -0.04 6.97 6.93 1uagA1 GLN 192 HE22 0.02 -0.07 -0.03 -0.04 7.69 7.57 1uagA1 GLN 193 H 0.11 0.27 -0.45 -0.55 8.47 7.85 1uagA1 GLN 193 HA 0.05 0.13 0.50 -0.75 4.36 4.29 1uagA1 GLN 193 HB2 0.27 0.01 -0.09 -0.04 2.15 2.30 1uagA1 GLN 193 HB3 0.26 0.03 -0.12 -0.04 2.02 2.14 1uagA1 GLN 193 HG2 0.32 0.02 -0.17 -0.04 2.40 2.54 1uagA1 GLN 193 HG3 0.16 0.07 -0.01 -0.04 2.39 2.57 1uagA1 GLN 193 HE21 0.32 -0.00 0.00 -0.04 6.97 7.25 1uagA1 GLN 193 HE22 0.22 0.07 -0.02 -0.04 7.69 7.92 1uagA1 TYR 194 H -0.04 0.43 -0.10 -0.55 8.29 8.02 1uagA1 TYR 194 HA -1.21 -0.01 0.51 -0.75 4.56 3.10 1uagA1 TYR 194 HB2 -0.46 0.01 0.07 -0.04 3.06 2.63 1uagA1 TYR 194 HB3 -0.20 0.11 0.16 -0.04 2.98 3.01 1uagA1 TYR 194 HD2 -0.24 -0.02 -0.00 -0.04 7.15 6.84 1uagA1 TYR 194 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 1uagA1 ARG 195 H -0.11 0.60 -0.09 -0.55 8.46 8.31 1uagA1 ARG 195 HA -0.36 -0.05 0.29 -0.75 4.34 3.47 1uagA1 ARG 195 HB2 -0.10 -0.12 0.08 -0.04 1.90 1.72 1uagA1 ARG 195 HB3 -0.06 0.06 0.16 -0.04 1.80 1.92 1uagA1 ARG 195 HG2 -0.07 0.09 -0.26 -0.04 1.67 1.39 1uagA1 ARG 195 HG3 -0.09 0.03 0.06 -0.04 1.67 1.63 1uagA1 ARG 195 HD2 -0.03 -0.16 0.01 -0.04 3.22 3.00 1uagA1 ARG 195 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1uagA1 ALA 196 H -0.08 0.31 -0.35 -0.55 8.40 7.72 1uagA1 ALA 196 HA -0.04 0.03 0.37 -0.75 4.34 3.95 1uagA1 ALA 196 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1uagA1 ALA 197 H -0.11 0.36 -0.31 -0.55 8.40 7.79 1uagA1 ALA 197 HA 0.01 0.07 0.28 -0.75 4.34 3.94 1uagA1 ALA 197 HB3 0.05 0.03 0.16 -0.04 1.41 1.61 1uagA1 LEU 199 HA -0.18 -0.10 0.23 -0.75 4.35 3.55 1uagA1 LEU 199 HB2 -0.03 0.12 0.05 -0.04 1.64 1.74 1uagA1 LEU 199 HB3 0.04 -0.10 0.00 -0.04 1.64 1.55 1uagA1 LEU 199 HG -0.04 0.13 0.01 -0.04 1.64 1.70 1uagA1 LEU 199 HD13 0.01 -0.04 -0.06 -0.04 0.93 0.80 1uagA1 LEU 199 HD23 0.14 0.00 -0.22 -0.04 0.89 0.77 1uagA1 ARG 200 H -0.07 0.55 -0.45 -0.55 8.46 7.94 1uagA1 ARG 200 HA -0.00 0.02 0.41 -0.75 4.34 4.01 1uagA1 ARG 200 HB2 -0.03 0.04 0.20 -0.04 1.90 2.07 1uagA1 ARG 200 HB3 -0.00 0.02 0.13 -0.04 1.80 1.90 1uagA1 ARG 200 HG2 0.01 -0.08 0.04 -0.04 1.67 1.60 1uagA1 ARG 200 HG3 -0.01 0.26 0.06 -0.04 1.67 1.94 1uagA1 ARG 200 HD2 0.03 -0.11 -0.02 -0.04 3.22 3.07 1uagA1 ARG 200 HD3 0.02 -0.11 -0.20 -0.04 3.22 2.88 1uagA1 ILE 201 H -0.18 0.14 -0.35 -0.55 8.25 7.31 1uagA1 ILE 201 HA -0.06 0.03 0.10 -0.75 4.18 3.49 1uagA1 ILE 201 HB -0.19 -0.04 -0.07 -0.04 1.89 1.54 1uagA1 ILE 201 HG12 -0.07 0.05 -0.08 -0.04 1.49 1.34 1uagA1 ILE 201 HG13 -0.06 -0.04 -0.08 -0.04 1.21 0.98 1uagA1 ILE 201 HG23 -0.57 0.02 -0.35 -0.04 0.93 -0.01 1uagA1 ILE 201 HD13 -0.09 -0.02 -0.28 -0.04 0.88 0.44 1uagA1 TYR 202 H -0.10 0.39 -0.47 -0.55 8.29 7.55 1uagA1 TYR 202 HA 0.01 0.05 0.26 -0.75 4.56 4.12 1uagA1 TYR 202 HB2 -0.00 0.16 0.03 -0.04 3.06 3.20 1uagA1 TYR 202 HB3 0.00 -0.03 0.03 -0.04 2.98 2.94 1uagA1 TYR 202 HD2 -0.00 0.04 -0.08 -0.04 7.15 7.07 1uagA1 TYR 202 HE2 -0.00 0.17 -0.13 -0.04 6.85 6.84 1uagA1 GLU 203 H 0.07 0.40 -0.32 -0.55 8.60 8.20 1uagA1 GLU 203 HA 0.06 -0.08 0.32 -0.75 4.29 3.84 1uagA1 GLU 203 HB2 0.03 0.14 0.17 -0.04 2.09 2.39 1uagA1 GLU 203 HB3 0.03 -0.02 0.07 -0.04 1.99 2.03 1uagA1 GLU 203 HG2 0.04 0.04 0.12 -0.04 2.34 2.50 1uagA1 GLU 203 HG3 0.03 -0.02 0.07 -0.04 2.34 2.37 1uagA1 ASN 204 H 0.04 0.08 0.22 -0.55 8.53 8.33 1uagA1 ASN 204 HA 0.03 -0.02 0.30 -0.75 4.76 4.32 1uagA1 ASN 204 HB2 0.04 0.39 -0.29 -0.04 2.88 2.98 1uagA1 ASN 204 HB3 0.03 -0.05 0.16 -0.04 2.79 2.89 1uagA1 ASN 204 HD21 0.02 -0.06 -0.06 -0.04 7.03 6.89 1uagA1 ASN 204 HD22 0.03 0.16 -0.19 -0.04 7.74 7.69 1uagA1 ALA 205 H 0.07 0.44 -0.41 -0.55 8.40 7.96 1uagA1 ALA 205 HA 0.06 0.18 0.53 -0.75 4.34 4.35 1uagA1 ALA 205 HB3 0.11 0.00 -0.13 -0.04 1.41 1.35 1uagA1 LYS 206 H 0.04 0.66 0.17 -0.55 8.42 8.74 1uagA1 LYS 206 HA 0.03 -0.00 0.43 -0.75 4.32 4.02 1uagA1 LYS 206 HB2 0.03 -0.01 0.17 -0.04 1.87 2.02 1uagA1 LYS 206 HB3 0.03 0.22 0.30 -0.04 1.79 2.30 1uagA1 LYS 206 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.35 1uagA1 LYS 206 HG3 0.02 -0.07 0.08 -0.04 1.46 1.45 1uagA1 LYS 206 HD2 0.02 -0.06 0.05 -0.04 1.69 1.66 1uagA1 LYS 206 HD3 0.03 0.01 0.11 -0.04 1.68 1.79 1uagA1 LYS 206 HE2 0.02 0.09 0.05 -0.04 2.99 3.11 1uagA1 LYS 206 HE3 0.02 -0.08 0.03 -0.04 2.99 2.92 1uagA1 VAL 207 H 0.04 0.31 -0.10 -0.55 8.24 7.94 1uagA1 VAL 207 HA 0.01 0.17 0.91 -0.75 4.13 4.47 1uagA1 VAL 207 HB 0.03 -0.01 0.21 -0.04 2.12 2.30 1uagA1 VAL 207 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.86 1uagA1 VAL 207 HG23 0.03 0.01 -0.07 -0.04 0.95 0.88 1uagA1 CYS 208 H -0.03 0.21 0.13 -0.55 8.50 8.26 1uagA1 CYS 208 HA 0.09 0.21 0.97 -0.75 4.58 5.10 1uagA1 CYS 208 HB2 -0.66 -0.02 0.04 -0.04 2.97 2.29 1uagA1 CYS 208 HB3 -0.21 0.00 0.06 -0.04 2.97 2.78 1uagA1 VAL 209 H 0.17 0.74 0.35 -0.55 8.24 8.94 1uagA1 VAL 209 HA 0.06 0.35 0.94 -0.75 4.13 4.72 1uagA1 VAL 209 HB 0.10 -0.04 0.03 -0.04 2.12 2.17 1uagA1 VAL 209 HG13 0.18 -0.02 -0.19 -0.04 0.97 0.89 1uagA1 VAL 209 HG23 0.00 -0.01 -0.29 -0.04 0.95 0.61 1uagA1 VAL 210 H 0.04 0.69 0.31 -0.55 8.24 8.73 1uagA1 VAL 210 HA 0.11 0.22 0.96 -0.75 4.13 4.66 1uagA1 VAL 210 HB -0.05 -0.01 -0.13 -0.04 2.12 1.89 1uagA1 VAL 210 HG13 -0.17 0.03 -0.16 -0.04 0.97 0.63 1uagA1 VAL 210 HG23 -0.07 0.01 -0.23 -0.04 0.95 0.62 1uagA1 ASN 211 H -0.12 0.25 0.13 -0.55 8.53 8.25 1uagA1 ASN 211 HA -1.29 0.21 0.92 -0.75 4.76 3.85 1uagA1 ASN 211 HB2 -0.19 0.23 0.18 -0.04 2.88 3.05 1uagA1 ASN 211 HB3 -0.14 -0.05 0.26 -0.04 2.79 2.82 1uagA1 ASN 211 HD21 0.04 -0.11 0.01 -0.04 7.03 6.93 1uagA1 ASN 211 HD22 0.06 0.54 0.27 -0.04 7.74 8.56 1uagA1 ALA 212 H -0.38 0.78 0.31 -0.55 8.40 8.57 1uagA1 ALA 212 HA -0.10 0.12 0.27 -0.75 4.34 3.88 1uagA1 ALA 212 HB3 -0.07 -0.00 -0.13 -0.04 1.41 1.17 1uagA1 ASP 213 H -0.16 0.08 -0.23 -0.55 8.40 7.55 1uagA1 ASP 213 HA -0.03 0.21 0.84 -0.75 4.63 4.89 1uagA1 ASP 213 HB2 -0.03 0.02 0.04 -0.04 2.71 2.69 1uagA1 ASP 213 HB3 -0.00 0.04 0.16 -0.04 2.70 2.85 1uagA1 ASP 214 H -0.10 0.47 -0.34 -0.55 8.40 7.88 1uagA1 ASP 214 HA -0.02 0.14 0.84 -0.75 4.63 4.83 1uagA1 ASP 214 HB2 -0.02 0.02 -0.01 -0.04 2.71 2.67 1uagA1 ASP 214 HB3 -0.04 0.07 0.19 -0.04 2.70 2.88 1uagA1 ALA 215 H -0.02 0.20 0.02 -0.55 8.40 8.05 1uagA1 ALA 215 HA -0.03 0.15 0.21 -0.75 4.34 3.93 1uagA1 ALA 215 HB3 -0.01 0.03 0.06 -0.04 1.41 1.44 1uagA1 LEU 216 H -0.01 -0.00 -0.28 -0.55 8.37 7.53 1uagA1 LEU 216 HA -0.01 0.21 0.45 -0.75 4.35 4.26 1uagA1 LEU 216 HB2 -0.01 -0.09 0.02 -0.04 1.64 1.52 1uagA1 LEU 216 HB3 -0.03 0.03 0.07 -0.04 1.64 1.68 1uagA1 LEU 216 HG -0.00 -0.05 0.02 -0.04 1.64 1.57 1uagA1 LEU 216 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 1uagA1 LEU 216 HD23 -0.00 0.02 -0.07 -0.04 0.89 0.80 1uagA1 THR 217 H -0.00 0.39 -0.34 -0.55 8.28 7.78 1uagA1 THR 217 HA 0.04 0.06 0.58 -0.75 4.39 4.32 1uagA1 THR 217 HB 0.09 0.14 0.18 -0.04 4.32 4.69 1uagA1 THR 217 HG23 0.01 -0.05 -0.28 -0.04 1.22 0.86 1uagA1 MET 218 H 0.02 0.31 -0.37 -0.55 8.47 7.88 1uagA1 MET 218 HA -0.02 0.12 0.68 -0.75 4.52 4.54 1uagA1 MET 218 HB2 -0.02 0.12 0.10 -0.04 2.15 2.31 1uagA1 MET 218 HB3 -0.04 0.10 -0.02 -0.04 2.03 2.03 1uagA1 MET 218 HG2 -0.06 -0.01 -0.09 -0.04 2.63 2.43 1uagA1 MET 218 HG3 -0.04 -0.10 -0.19 -0.04 2.56 2.20 1uagA1 MET 218 HE3 -0.06 0.01 -0.24 -0.04 2.10 1.77 1uagA1 PRO 219 HA 0.08 0.01 0.49 -0.51 4.44 4.51 1uagA1 PRO 219 HB2 -0.06 0.01 0.11 -0.04 2.28 2.30 1uagA1 PRO 219 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1uagA1 PRO 219 HG2 -0.34 0.04 0.08 -0.04 2.03 1.77 1uagA1 PRO 219 HG3 -0.30 0.06 0.07 -0.04 2.03 1.82 1uagA1 PRO 219 HD2 -0.18 0.04 0.18 -0.04 3.68 3.68 1uagA1 PRO 219 HD3 -0.33 0.23 0.22 -0.04 3.65 3.73 1uagA1 ILE 220 H 0.03 0.14 0.08 -0.55 8.25 7.95 1uagA1 ILE 220 HA 0.00 0.14 0.49 -0.75 4.18 4.06 1uagA1 ILE 220 HB 0.01 0.01 0.08 -0.04 1.89 1.95 1uagA1 ILE 220 HG12 0.00 -0.03 0.02 -0.04 1.49 1.44 1uagA1 ILE 220 HG13 0.01 0.10 0.02 -0.04 1.21 1.31 1uagA1 ILE 220 HG23 0.00 -0.01 0.03 -0.04 0.93 0.91 1uagA1 ILE 220 HD13 0.00 -0.01 0.00 -0.04 0.88 0.84 1uagA1 ARG 226 HA -0.04 -0.09 0.26 -0.75 4.34 3.72 1uagA1 ARG 226 HB2 -0.01 -0.02 0.01 -0.04 1.90 1.84 1uagA1 ARG 226 HB3 -0.02 0.04 -0.03 -0.04 1.80 1.75 1uagA1 ARG 226 HG2 -0.03 -0.02 0.02 -0.04 1.67 1.61 1uagA1 ARG 226 HG3 -0.02 -0.00 0.08 -0.04 1.67 1.69 1uagA1 ARG 226 HD2 -0.01 0.00 0.00 -0.04 3.22 3.17 1uagA1 ARG 226 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1uagA1 CYS 227 H -0.07 0.00 0.06 -0.55 8.50 7.94 1uagA1 CYS 227 HA -0.05 0.13 0.70 -0.75 4.58 4.60 1uagA1 CYS 227 HB2 -0.10 0.00 0.01 -0.04 2.97 2.84 1uagA1 CYS 227 HB3 -0.11 0.00 -0.12 -0.04 2.97 2.70 1uagA1 VAL 228 H 0.01 0.39 0.35 -0.55 8.24 8.44 1uagA1 VAL 228 HA 0.08 0.04 0.74 -0.75 4.13 4.24 1uagA1 VAL 228 HB 0.05 0.03 0.20 -0.04 2.12 2.36 1uagA1 VAL 228 HG13 0.19 -0.02 -0.05 -0.04 0.97 1.06 1uagA1 VAL 228 HG23 0.07 0.03 0.12 -0.04 0.95 1.13 1uagA1 SER 229 H 0.13 0.08 0.22 -0.55 8.46 8.35 1uagA1 SER 229 HA 0.03 0.34 1.11 -0.75 4.49 5.22 1uagA1 SER 229 HB2 -0.04 -0.02 -0.01 -0.04 3.95 3.84 1uagA1 SER 229 HB3 -0.01 0.12 -0.13 -0.04 3.93 3.86 1uagA1 PHE 230 H -0.22 0.60 0.43 -0.55 8.34 8.60 1uagA1 PHE 230 HA 0.18 0.35 0.90 -0.75 4.62 5.30 1uagA1 PHE 230 HB2 0.09 0.03 0.04 -0.04 3.15 3.27 1uagA1 PHE 230 HB3 0.01 0.03 -0.13 -0.04 3.06 2.93 1uagA1 PHE 230 HD2 0.02 0.02 -0.18 -0.04 7.28 7.10 1uagA1 PHE 230 HE2 0.02 -0.00 -0.21 -0.04 7.38 7.15 1uagA1 PHE 230 HZ 0.02 0.05 0.03 -0.04 7.32 7.38 1uagA1 GLY 231 H 0.26 0.73 0.42 -0.55 8.43 9.30 1uagA1 GLY 231 HA2 0.02 -0.06 0.37 -0.51 4.01 3.83 1uagA1 GLY 231 HA3 0.02 0.02 0.52 -0.51 4.01 4.06 1uagA1 VAL 232 H 0.08 0.03 0.17 -0.55 8.24 7.97 1uagA1 VAL 232 HA 0.15 0.13 0.72 -0.75 4.13 4.38 1uagA1 VAL 232 HB 0.07 -0.07 0.23 -0.04 2.12 2.31 1uagA1 VAL 232 HG13 0.09 0.03 -0.04 -0.04 0.97 1.01 1uagA1 VAL 232 HG23 0.10 -0.00 0.01 -0.04 0.95 1.02 1uagA1 ASN 233 H 0.06 -0.06 0.17 -0.55 8.53 8.16 1uagA1 ASN 233 HA 0.08 0.30 0.59 -0.75 4.76 4.97 1uagA1 ASN 233 HB2 0.02 -0.04 0.05 -0.04 2.88 2.86 1uagA1 ASN 233 HB3 0.01 0.06 0.05 -0.04 2.79 2.87 1uagA1 ASN 233 HD21 0.04 0.03 -0.01 -0.04 7.03 7.05 1uagA1 ASN 233 HD22 0.03 -0.01 0.03 -0.04 7.74 7.74 1uagA1 MET 234 H 0.03 -0.16 0.03 -0.55 8.47 7.82 1uagA1 MET 234 HA -0.10 0.32 0.82 -0.75 4.52 4.81 1uagA1 MET 234 HB2 -0.03 0.02 0.06 -0.04 2.15 2.15 1uagA1 MET 234 HB3 -0.04 0.08 -0.06 -0.04 2.03 1.96 1uagA1 MET 234 HG2 -0.00 -0.22 0.01 -0.04 2.63 2.38 1uagA1 MET 234 HG3 -0.02 -0.01 -0.17 -0.04 2.56 2.31 1uagA1 MET 234 HE3 -0.02 0.01 -0.05 -0.04 2.10 2.01 1uagA1 GLY 235 H -0.02 0.19 0.00 -0.55 8.43 8.05 1uagA1 GLY 235 HA2 0.06 -0.01 0.08 -0.51 4.01 3.63 1uagA1 GLY 235 HA3 0.14 0.19 0.42 -0.51 4.01 4.25 1uagA1 ASP 236 H 0.17 0.17 0.14 -0.55 8.40 8.33 1uagA1 ASP 236 HA 0.09 0.04 0.55 -0.75 4.63 4.56 1uagA1 ASP 236 HB2 0.36 0.15 0.19 -0.04 2.71 3.36 1uagA1 ASP 236 HB3 0.07 0.01 0.10 -0.04 2.70 2.85 1uagA1 TYR 237 H 0.38 0.35 0.02 -0.55 8.29 8.49 1uagA1 TYR 237 HA 0.02 0.29 0.91 -0.75 4.56 5.02 1uagA1 TYR 237 HB2 0.19 -0.08 0.23 -0.04 3.06 3.36 1uagA1 TYR 237 HB3 0.08 -0.01 0.11 -0.04 2.98 3.11 1uagA1 TYR 237 HD2 0.06 0.00 -0.08 -0.04 7.15 7.09 1uagA1 TYR 237 HE2 0.03 0.00 -0.13 -0.04 6.85 6.71 1uagA1 HIS 238 H -0.30 0.57 0.19 -0.55 8.41 8.33 1uagA1 HIS 238 HA 0.15 0.32 0.50 -0.75 4.63 4.85 1uagA1 HIS 238 HB2 0.07 0.10 -0.36 -0.04 3.26 3.04 1uagA1 HIS 238 HB3 0.08 0.00 -0.74 -0.04 3.20 2.50 1uagA1 HIS 238 HD2 0.04 0.29 -0.30 -0.04 6.97 6.95 1uagA1 HIS 238 HE1 -0.03 -0.32 -0.14 -0.04 7.75 7.22 1uagA1 LEU 239 H 0.21 0.60 0.31 -0.55 8.37 8.94 1uagA1 LEU 239 HA 0.07 0.27 1.09 -0.75 4.35 5.03 1uagA1 LEU 239 HB2 0.14 0.02 0.16 -0.04 1.64 1.92 1uagA1 LEU 239 HB3 0.11 -0.03 0.09 -0.04 1.64 1.78 1uagA1 LEU 239 HG 0.16 0.06 0.03 -0.04 1.64 1.85 1uagA1 LEU 239 HD13 0.19 -0.04 -0.03 -0.04 0.93 1.01 1uagA1 LEU 239 HD23 0.11 0.00 -0.20 -0.04 0.89 0.77 1uagA1 ASN 240 H 0.14 0.56 0.24 -0.55 8.53 8.93 1uagA1 ASN 240 HA 0.13 0.23 0.61 -0.75 4.76 4.97 1uagA1 ASN 240 HB2 0.05 0.02 -0.18 -0.04 2.88 2.73 1uagA1 ASN 240 HB3 0.17 -0.09 0.07 -0.04 2.79 2.90 1uagA1 ASN 240 HD21 -0.01 -0.00 0.00 -0.04 7.03 6.98 1uagA1 ASN 240 HD22 0.06 0.04 0.07 -0.04 7.74 7.87 1uagA1 GLU 245 HA -0.07 -0.09 0.33 -0.75 4.29 3.70 1uagA1 GLU 245 HB2 0.02 0.00 0.03 -0.04 2.09 2.10 1uagA1 GLU 245 HB3 0.11 -0.00 -0.25 -0.04 1.99 1.81 1uagA1 GLU 245 HG2 -0.18 -0.01 -0.22 -0.04 2.34 1.89 1uagA1 GLU 245 HG3 -0.23 -0.08 0.04 -0.04 2.34 2.03 1uagA1 THR 246 H -0.24 0.08 0.28 -0.55 8.28 7.85 1uagA1 THR 246 HA 0.06 0.41 1.22 -0.75 4.39 5.33 1uagA1 THR 246 HB -0.37 -0.09 0.03 -0.04 4.32 3.86 1uagA1 THR 246 HG23 -0.04 -0.00 -0.11 -0.04 1.22 1.03 1uagA1 TRP 247 H 0.24 0.42 0.29 -0.55 7.97 8.38 1uagA1 TRP 247 HA -0.10 0.25 1.15 -0.75 4.62 5.17 1uagA1 TRP 247 HB2 -0.04 -0.04 0.08 -0.04 3.23 3.19 1uagA1 TRP 247 HB3 -0.06 0.06 -0.09 -0.04 3.23 3.10 1uagA1 TRP 247 HD1 -0.03 0.14 -0.27 -0.04 7.22 7.02 1uagA1 TRP 247 HE1 -0.02 0.04 -0.17 -0.04 10.20 10.00 1uagA1 TRP 247 HE3 -0.05 -0.03 -0.34 -0.04 7.59 7.14 1uagA1 TRP 247 HZ2 -0.02 0.02 -0.06 -0.04 7.44 7.34 1uagA1 TRP 247 HZ3 -0.03 0.04 -0.22 -0.04 7.13 6.88 1uagA1 TRP 247 HH2 -0.02 0.03 -0.07 -0.04 7.19 7.10 1uagA1 LEU 248 H 0.05 0.57 0.31 -0.55 8.37 8.75 1uagA1 LEU 248 HA 0.04 0.19 0.86 -0.75 4.35 4.68 1uagA1 LEU 248 HB2 0.06 -0.10 0.09 -0.04 1.64 1.65 1uagA1 LEU 248 HB3 0.05 0.05 0.02 -0.04 1.64 1.72 1uagA1 LEU 248 HG -0.05 0.05 0.00 -0.04 1.64 1.59 1uagA1 LEU 248 HD13 0.03 0.01 -0.13 -0.04 0.93 0.79 1uagA1 LEU 248 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.76 1uagA1 ARG 249 H -0.12 0.76 0.30 -0.55 8.46 8.84 1uagA1 ARG 249 HA -0.08 0.23 0.84 -0.75 4.34 4.57 1uagA1 ARG 249 HB2 -0.71 -0.00 -0.27 -0.04 1.90 0.88 1uagA1 ARG 249 HB3 -0.21 -0.07 -0.47 -0.04 1.80 1.01 1uagA1 ARG 249 HG2 -0.03 -0.01 -0.53 -0.04 1.67 1.06 1uagA1 ARG 249 HG3 -0.05 0.01 -0.45 -0.04 1.67 1.14 1uagA1 ARG 249 HD2 -0.08 0.05 -0.74 -0.04 3.22 2.41 1uagA1 ARG 249 HD3 -0.10 -0.04 -0.25 -0.04 3.22 2.79 1uagA1 VAL 250 H -0.13 0.64 0.08 -0.55 8.24 8.28 1uagA1 VAL 250 HA -0.37 0.29 1.10 -0.75 4.13 4.39 1uagA1 VAL 250 HB -0.18 -0.00 0.14 -0.04 2.12 2.03 1uagA1 VAL 250 HG13 -0.58 0.02 0.00 -0.04 0.97 0.37 1uagA1 VAL 250 HG23 -0.26 -0.02 -0.16 -0.04 0.95 0.47 1uagA1 LYS 251 H -0.05 0.54 0.12 -0.55 8.42 8.48 1uagA1 LYS 251 HA 0.08 0.04 0.36 -0.75 4.32 4.05 1uagA1 LYS 251 HB2 -0.06 0.06 -0.27 -0.04 1.87 1.56 1uagA1 LYS 251 HB3 -0.01 -0.01 0.18 -0.04 1.79 1.90 1uagA1 LYS 251 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 1uagA1 LYS 251 HG3 -0.02 0.05 0.17 -0.04 1.46 1.61 1uagA1 LYS 251 HD2 -0.16 -0.04 -0.09 -0.04 1.69 1.36 1uagA1 LYS 251 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.57 1uagA1 LYS 251 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1uagA1 LYS 251 HE3 -0.03 -0.05 0.08 -0.04 2.99 2.95 1uagA1 GLY 252 H 0.22 0.08 -0.35 -0.55 8.43 7.83 1uagA1 GLY 252 HA2 0.13 -0.01 0.17 -0.51 4.01 3.79 1uagA1 GLY 252 HA3 0.03 0.12 0.19 -0.51 4.01 3.84 1uagA1 GLU 253 H -0.04 0.53 -0.50 -0.55 8.60 8.04 1uagA1 GLU 253 HA -0.08 0.07 0.71 -0.75 4.29 4.23 1uagA1 GLU 253 HB2 -0.05 0.00 0.04 -0.04 2.09 2.05 1uagA1 GLU 253 HB3 -0.06 0.16 0.13 -0.04 1.99 2.18 1uagA1 GLU 253 HG2 -0.05 0.08 -0.41 -0.04 2.34 1.93 1uagA1 GLU 253 HG3 -0.05 -0.03 -0.00 -0.04 2.34 2.21 1uagA1 LYS 254 H -0.16 0.14 0.13 -0.55 8.42 7.98 1uagA1 LYS 254 HA -0.05 0.09 0.52 -0.75 4.32 4.13 1uagA1 LYS 254 HB2 -0.36 -0.00 0.12 -0.04 1.87 1.59 1uagA1 LYS 254 HB3 -0.33 -0.02 -0.11 -0.04 1.79 1.29 1uagA1 LYS 254 HG2 -0.67 -0.02 -0.07 -0.04 1.46 0.67 1uagA1 LYS 254 HG3 -0.45 0.03 -0.01 -0.04 1.46 0.99 1uagA1 LYS 254 HD2 -0.82 0.01 -0.01 -0.04 1.69 0.83 1uagA1 LYS 254 HD3 -2.63 -0.02 -0.07 -0.04 1.68 -1.08 1uagA1 LYS 254 HE2 -1.17 0.00 -0.05 -0.04 2.99 1.72 1uagA1 LYS 254 HE3 -1.78 -0.01 -0.07 -0.04 2.99 1.09 1uagA1 VAL 255 H 0.12 0.61 0.38 -0.55 8.24 8.79 1uagA1 VAL 255 HA 0.07 0.22 0.96 -0.75 4.13 4.63 1uagA1 VAL 255 HB 0.04 -0.03 0.03 -0.04 2.12 2.12 1uagA1 VAL 255 HG13 -0.01 0.04 -0.18 -0.04 0.97 0.77 1uagA1 VAL 255 HG23 0.05 0.01 -0.24 -0.04 0.95 0.73 1uagA1 LEU 256 H 0.28 0.27 0.22 -0.55 8.37 8.59 1uagA1 LEU 256 HA 0.08 0.12 0.62 -0.75 4.35 4.42 1uagA1 LEU 256 HB2 0.03 0.13 -0.29 -0.04 1.64 1.47 1uagA1 LEU 256 HB3 0.01 -0.12 -0.07 -0.04 1.64 1.42 1uagA1 LEU 256 HG -0.12 0.05 -0.45 -0.04 1.64 1.08 1uagA1 LEU 256 HD13 -0.03 -0.00 -0.00 -0.04 0.93 0.86 1uagA1 LEU 256 HD23 -0.02 0.00 -0.18 -0.04 0.89 0.65 1uagA1 ASN 257 H -0.35 0.21 0.12 -0.55 8.53 7.96 1uagA1 ASN 257 HA -1.25 0.21 0.86 -0.75 4.76 3.82 1uagA1 ASN 257 HB2 -2.23 0.03 0.09 -0.04 2.88 0.74 1uagA1 ASN 257 HB3 -0.66 0.01 0.20 -0.04 2.79 2.31 1uagA1 ASN 257 HD21 -0.38 0.03 -0.01 -0.04 7.03 6.62 1uagA1 ASN 257 HD22 -0.66 0.02 -0.01 -0.04 7.74 7.05 1uagA1 VAL 258 H -0.52 0.75 0.37 -0.55 8.24 8.30 1uagA1 VAL 258 HA -0.26 0.07 0.22 -0.75 4.13 3.40 1uagA1 VAL 258 HB -0.74 0.06 0.09 -0.04 2.12 1.48 1uagA1 VAL 258 HG13 -0.66 0.02 -0.12 -0.04 0.97 0.17 1uagA1 VAL 258 HG23 -0.59 0.03 -0.01 -0.04 0.95 0.34 1uagA1 LYS 259 H -0.34 -0.01 -0.57 -0.55 8.42 6.94 1uagA1 LYS 259 HA -0.10 0.14 0.45 -0.75 4.32 4.05 1uagA1 LYS 259 HB2 -0.10 0.04 0.11 -0.04 1.87 1.87 1uagA1 LYS 259 HB3 -0.18 -0.07 0.08 -0.04 1.79 1.57 1uagA1 LYS 259 HG2 -0.28 -0.10 -0.02 -0.04 1.46 1.02 1uagA1 LYS 259 HG3 -0.14 0.10 -0.23 -0.04 1.46 1.14 1uagA1 LYS 259 HD2 -0.10 0.02 -0.02 -0.04 1.69 1.56 1uagA1 LYS 259 HD3 -0.16 -0.03 -0.00 -0.04 1.68 1.44 1uagA1 LYS 259 HE2 -0.19 -0.04 -0.01 -0.04 2.99 2.71 1uagA1 LYS 259 HE3 -0.09 0.03 -0.05 -0.04 2.99 2.84 1uagA1 GLU 260 H -0.18 0.43 -0.20 -0.55 8.60 8.11 1uagA1 GLU 260 HA -0.06 0.06 0.41 -0.75 4.29 3.94 1uagA1 GLU 260 HB2 -0.09 0.03 -0.01 -0.04 2.09 1.98 1uagA1 GLU 260 HB3 -0.05 -0.01 0.05 -0.04 1.99 1.93 1uagA1 GLU 260 HG2 -0.17 -0.05 0.08 -0.04 2.34 2.16 1uagA1 GLU 260 HG3 -0.09 -0.07 0.04 -0.04 2.34 2.19 1uagA1 MET 261 H -0.07 0.24 -0.43 -0.55 8.47 7.66 1uagA1 MET 261 HA 0.02 0.15 0.66 -0.75 4.52 4.59 1uagA1 MET 261 HB2 0.05 0.19 0.10 -0.04 2.15 2.45 1uagA1 MET 261 HB3 0.09 -0.12 0.04 -0.04 2.03 2.00 1uagA1 MET 261 HG2 0.03 0.18 -0.11 -0.04 2.63 2.69 1uagA1 MET 261 HG3 -0.04 -0.12 -0.12 -0.04 2.56 2.24 1uagA1 MET 261 HE3 0.13 -0.02 -0.07 -0.04 2.10 2.11 1uagA1 LYS 262 H 0.03 0.20 0.13 -0.55 8.42 8.22 1uagA1 LYS 262 HA -0.00 0.12 0.71 -0.75 4.32 4.40 1uagA1 LYS 262 HB2 -0.04 0.23 0.04 -0.04 1.87 2.06 1uagA1 LYS 262 HB3 -0.04 -0.10 0.06 -0.04 1.79 1.67 1uagA1 LYS 262 HG2 0.00 0.22 -0.13 -0.04 1.46 1.51 1uagA1 LYS 262 HG3 -0.03 -0.05 -0.17 -0.04 1.46 1.17 1uagA1 LYS 262 HD2 -0.01 -0.12 -0.01 -0.04 1.69 1.50 1uagA1 LYS 262 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1uagA1 LYS 262 HE2 -0.00 0.52 0.09 -0.04 2.99 3.56 1uagA1 LYS 262 HE3 -0.01 -0.16 -0.01 -0.04 2.99 2.77 1uagA1 LEU 263 H 0.05 0.07 0.02 -0.55 8.37 7.97 1uagA1 LEU 263 HA -0.02 0.05 0.38 -0.75 4.35 4.02 1uagA1 LEU 263 HB2 0.09 0.00 -0.03 -0.04 1.64 1.65 1uagA1 LEU 263 HB3 -0.03 -0.05 -0.08 -0.04 1.64 1.44 1uagA1 LEU 263 HG 0.16 0.16 -0.05 -0.04 1.64 1.87 1uagA1 LEU 263 HD13 0.22 -0.04 -0.08 -0.04 0.93 0.99 1uagA1 LEU 263 HD23 -0.03 -0.02 -0.19 -0.04 0.89 0.62 1uagA1 SER 264 H -0.10 0.16 0.18 -0.55 8.46 8.16 1uagA1 SER 264 HA -0.00 0.21 0.81 -0.75 4.49 4.75 1uagA1 SER 264 HB2 -0.07 -0.04 -0.11 -0.04 3.95 3.68 1uagA1 SER 264 HB3 0.02 -0.02 0.04 -0.04 3.93 3.93 1uagA1 GLY 265 H -0.28 0.16 0.06 -0.55 8.43 7.82 1uagA1 GLY 265 HA2 -0.22 0.08 0.42 -0.51 4.01 3.78 1uagA1 GLY 265 HA3 -0.37 0.20 0.72 -0.51 4.01 4.05 1uagA1 GLN 266 H -0.13 0.28 0.13 -0.55 8.47 8.20 1uagA1 GLN 266 HA -0.07 0.09 0.19 -0.75 4.36 3.82 1uagA1 GLN 266 HB2 0.06 0.10 0.09 -0.04 2.15 2.36 1uagA1 GLN 266 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 1uagA1 GLN 266 HG2 0.09 -0.04 -0.23 -0.04 2.40 2.18 1uagA1 GLN 266 HG3 0.14 -0.00 0.00 -0.04 2.39 2.49 1uagA1 GLN 266 HE21 0.08 0.04 -0.02 -0.04 6.97 7.03 1uagA1 GLN 266 HE22 0.12 0.02 -0.03 -0.04 7.69 7.77 1uagA1 HIS 267 H 0.03 0.20 -0.14 -0.55 8.41 7.95 1uagA1 HIS 267 HA -0.01 0.05 0.38 -0.75 4.63 4.31 1uagA1 HIS 267 HB2 -0.03 -0.04 0.04 -0.04 3.26 3.19 1uagA1 HIS 267 HB3 -0.06 0.06 0.08 -0.04 3.20 3.23 1uagA1 HIS 267 HD2 -0.17 0.04 0.03 -0.04 6.97 6.83 1uagA1 HIS 267 HE1 -0.09 -0.06 -0.12 -0.04 7.75 7.44 1uagA1 ASN 268 H -0.77 0.35 -0.49 -0.55 8.53 7.08 1uagA1 ASN 268 HA -0.22 -0.03 0.30 -0.75 4.76 4.06 1uagA1 ASN 268 HB2 -0.57 0.36 -0.14 -0.04 2.88 2.49 1uagA1 ASN 268 HB3 -0.21 -0.01 -0.12 -0.04 2.79 2.40 1uagA1 ASN 268 HD21 -0.18 -0.09 -0.02 -0.04 7.03 6.70 1uagA1 ASN 268 HD22 -0.35 0.58 0.15 -0.04 7.74 8.08 1uagA1 TYR 269 H -0.39 0.30 -0.30 -0.55 8.29 7.34 1uagA1 TYR 269 HA -0.03 0.10 0.43 -0.75 4.56 4.31 1uagA1 TYR 269 HB2 0.01 0.06 0.06 -0.04 3.06 3.15 1uagA1 TYR 269 HB3 0.01 -0.01 -0.06 -0.04 2.98 2.88 1uagA1 TYR 269 HD2 -0.02 -0.02 -0.19 -0.04 7.15 6.87 1uagA1 TYR 269 HE2 -0.04 0.18 -0.13 -0.04 6.85 6.81 1uagA1 THR 270 H 0.09 0.56 -0.09 -0.55 8.28 8.29 1uagA1 THR 270 HA 0.14 0.09 0.50 -0.75 4.39 4.38 1uagA1 THR 270 HB 0.38 -0.04 -0.05 -0.04 4.32 4.57 1uagA1 THR 270 HG23 0.20 0.03 -0.14 -0.04 1.22 1.27 1uagA1 ASN 271 H -0.02 0.47 -0.28 -0.55 8.53 8.15 1uagA1 ASN 271 HA -0.17 -0.02 0.41 -0.75 4.76 4.23 1uagA1 ASN 271 HB2 -0.06 0.18 0.10 -0.04 2.88 3.06 1uagA1 ASN 271 HB3 -0.06 -0.06 -0.13 -0.04 2.79 2.49 1uagA1 ASN 271 HD21 0.10 -0.15 -0.13 -0.04 7.03 6.82 1uagA1 ASN 271 HD22 -0.01 0.04 -0.11 -0.04 7.74 7.62 1uagA1 ALA 272 H -0.01 0.55 -0.27 -0.55 8.40 8.12 1uagA1 ALA 272 HA -0.05 0.00 0.39 -0.75 4.34 3.93 1uagA1 ALA 272 HB3 0.06 0.06 0.06 -0.04 1.41 1.55 1uagA1 LEU 273 H -0.01 0.53 -0.22 -0.55 8.37 8.13 1uagA1 LEU 273 HA 0.04 0.03 0.41 -0.75 4.35 4.08 1uagA1 LEU 273 HB2 0.01 0.10 0.10 -0.04 1.64 1.81 1uagA1 LEU 273 HB3 0.16 -0.06 -0.07 -0.04 1.64 1.64 1uagA1 LEU 273 HG 0.11 0.19 -0.04 -0.04 1.64 1.86 1uagA1 LEU 273 HD13 0.22 -0.04 -0.30 -0.04 0.93 0.78 1uagA1 LEU 273 HD23 0.13 -0.02 -0.03 -0.04 0.89 0.93 1uagA1 ALA 274 H -0.48 0.60 -0.21 -0.55 8.40 7.75 1uagA1 ALA 274 HA -0.61 0.02 0.31 -0.75 4.34 3.30 1uagA1 ALA 274 HB3 -0.86 0.02 0.04 -0.04 1.41 0.56 1uagA1 ALA 275 H -0.21 0.57 -0.23 -0.55 8.40 7.98 1uagA1 ALA 275 HA -0.14 -0.02 0.19 -0.75 4.34 3.61 1uagA1 ALA 275 HB3 -0.12 0.01 0.02 -0.04 1.41 1.28 1uagA1 LEU 276 H -0.12 0.53 -0.28 -0.55 8.37 7.96 1uagA1 LEU 276 HA -0.03 0.01 0.29 -0.75 4.35 3.86 1uagA1 LEU 276 HB2 0.02 0.06 0.01 -0.04 1.64 1.69 1uagA1 LEU 276 HB3 0.06 0.07 0.06 -0.04 1.64 1.80 1uagA1 LEU 276 HG 0.21 -0.02 -0.17 -0.04 1.64 1.62 1uagA1 LEU 276 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 1uagA1 LEU 276 HD23 0.17 -0.01 -0.12 -0.04 0.89 0.89 1uagA1 ALA 277 H -0.42 0.64 -0.16 -0.55 8.40 7.92 1uagA1 ALA 277 HA -0.69 0.01 0.44 -0.75 4.34 3.35 1uagA1 ALA 277 HB3 -0.66 0.02 0.00 -0.04 1.41 0.74 1uagA1 LEU 278 H -0.17 0.57 -0.20 -0.55 8.37 8.03 1uagA1 LEU 278 HA -0.04 0.04 0.36 -0.75 4.35 3.94 1uagA1 LEU 278 HB2 -0.08 0.10 0.03 -0.04 1.64 1.65 1uagA1 LEU 278 HB3 -0.04 -0.05 -0.13 -0.04 1.64 1.38 1uagA1 LEU 278 HG -0.09 0.10 -0.09 -0.04 1.64 1.52 1uagA1 LEU 278 HD13 -0.07 -0.04 -0.23 -0.04 0.93 0.55 1uagA1 LEU 278 HD23 0.00 0.00 -0.32 -0.04 0.89 0.53 1uagA1 ALA 279 H -0.06 0.63 -0.10 -0.55 8.40 8.32 1uagA1 ALA 279 HA -0.01 0.00 0.37 -0.75 4.34 3.95 1uagA1 ALA 279 HB3 -0.02 0.00 0.01 -0.04 1.41 1.37 1uagA1 ASP 280 H 0.00 0.61 -0.23 -0.55 8.40 8.24 1uagA1 ASP 280 HA 0.04 0.11 0.36 -0.75 4.63 4.40 1uagA1 ASP 280 HB2 0.11 0.10 0.17 -0.04 2.71 3.05 1uagA1 ASP 280 HB3 0.11 -0.05 0.01 -0.04 2.70 2.74 1uagA1 ALA 281 H 0.01 0.50 -0.17 -0.55 8.40 8.19 1uagA1 ALA 281 HA 0.03 0.02 0.38 -0.75 4.34 4.02 1uagA1 ALA 281 HB3 0.02 0.01 0.07 -0.04 1.41 1.46 1uagA1 ALA 282 H 0.01 0.50 -0.25 -0.55 8.40 8.11 1uagA1 ALA 282 HA 0.02 0.06 0.61 -0.75 4.34 4.28 1uagA1 ALA 282 HB3 0.01 -0.03 0.04 -0.04 1.41 1.39 1uagA1 GLY 283 H 0.02 0.39 -0.59 -0.55 8.43 7.70 1uagA1 GLY 283 HA2 0.02 0.02 0.25 -0.51 4.01 3.79 1uagA1 GLY 283 HA3 0.01 0.07 0.43 -0.51 4.01 4.01 1uagA1 LEU 284 H 0.01 0.49 -0.09 -0.55 8.37 8.24 1uagA1 LEU 284 HA 0.01 0.11 0.36 -0.75 4.35 4.07 1uagA1 LEU 284 HB2 0.00 -0.07 -0.13 -0.04 1.64 1.41 1uagA1 LEU 284 HB3 0.00 0.01 -0.13 -0.04 1.64 1.49 1uagA1 LEU 284 HG 0.00 0.06 -0.17 -0.04 1.64 1.49 1uagA1 LEU 284 HD13 -0.01 -0.05 -0.15 -0.04 0.93 0.67 1uagA1 LEU 284 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.77 1uagA1 PRO 285 HA 0.02 0.07 0.49 -0.51 4.44 4.51 1uagA1 PRO 285 HB2 0.01 -0.18 0.05 -0.04 2.28 2.11 1uagA1 PRO 285 HB3 0.01 0.10 0.14 -0.04 2.02 2.23 1uagA1 PRO 285 HG2 0.01 -0.07 0.12 -0.04 2.03 2.04 1uagA1 PRO 285 HG3 0.01 0.12 0.13 -0.04 2.03 2.25 1uagA1 PRO 285 HD2 0.00 0.09 0.20 -0.04 3.68 3.94 1uagA1 PRO 285 HD3 0.01 0.26 0.23 -0.04 3.65 4.10 1uagA1 ARG 286 H 0.02 0.18 0.18 -0.55 8.46 8.29 1uagA1 ARG 286 HA 0.03 0.12 0.21 -0.75 4.34 3.95 1uagA1 ARG 286 HB2 0.04 0.10 0.11 -0.04 1.90 2.11 1uagA1 ARG 286 HB3 0.03 -0.01 0.10 -0.04 1.80 1.87 1uagA1 ARG 286 HG2 0.04 -0.03 -0.09 -0.04 1.67 1.55 1uagA1 ARG 286 HG3 0.06 0.01 0.02 -0.04 1.67 1.71 1uagA1 ARG 286 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 1uagA1 ARG 286 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.15 1uagA1 ALA 287 H 0.02 0.09 -0.17 -0.55 8.40 7.79 1uagA1 ALA 287 HA 0.02 0.09 0.29 -0.75 4.34 3.99 1uagA1 ALA 287 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1uagA1 SER 288 H 0.01 0.15 -0.19 -0.55 8.46 7.88 1uagA1 SER 288 HA 0.01 0.07 0.51 -0.75 4.49 4.33 1uagA1 SER 288 HB2 0.01 0.01 -0.33 -0.04 3.95 3.60 1uagA1 SER 288 HB3 0.01 0.05 -0.03 -0.04 3.93 3.92 1uagA1 SER 289 H 0.01 0.43 -0.26 -0.55 8.46 8.09 1uagA1 SER 289 HA 0.00 0.00 0.53 -0.75 4.49 4.27 1uagA1 SER 289 HB2 0.02 0.07 0.06 -0.04 3.95 4.07 1uagA1 SER 289 HB3 0.01 -0.08 -0.06 -0.04 3.93 3.76 1uagA1 LEU 290 H 0.02 0.65 -0.13 -0.55 8.37 8.36 1uagA1 LEU 290 HA 0.02 -0.02 0.32 -0.75 4.35 3.92 1uagA1 LEU 290 HB2 0.02 0.13 0.15 -0.04 1.64 1.89 1uagA1 LEU 290 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 1uagA1 LEU 290 HG 0.03 0.12 0.03 -0.04 1.64 1.79 1uagA1 LEU 290 HD13 0.04 0.00 -0.05 -0.04 0.93 0.88 1uagA1 LEU 290 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.74 1uagA1 LYS 291 H 0.02 0.39 -0.25 -0.55 8.42 8.03 1uagA1 LYS 291 HA 0.01 0.01 0.35 -0.75 4.32 3.93 1uagA1 LYS 291 HB2 0.01 0.11 0.20 -0.04 1.87 2.15 1uagA1 LYS 291 HB3 0.01 0.17 0.12 -0.04 1.79 2.05 1uagA1 LYS 291 HG2 0.01 -0.03 -0.05 -0.04 1.46 1.35 1uagA1 LYS 291 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 1uagA1 LYS 291 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.62 1uagA1 LYS 291 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1uagA1 LYS 291 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1uagA1 LYS 291 HE3 0.01 0.05 0.06 -0.04 2.99 3.07 1uagA1 ALA 292 H 0.01 0.51 -0.22 -0.55 8.40 8.16 1uagA1 ALA 292 HA 0.04 0.01 0.43 -0.75 4.34 4.06 1uagA1 ALA 292 HB3 0.01 0.04 -0.09 -0.04 1.41 1.33 1uagA1 LEU 293 H 0.02 0.44 -0.30 -0.55 8.37 7.97 1uagA1 LEU 293 HA 0.06 -0.07 0.41 -0.75 4.35 3.99 1uagA1 LEU 293 HB2 0.02 0.19 0.14 -0.04 1.64 1.94 1uagA1 LEU 293 HB3 0.02 -0.00 -0.15 -0.04 1.64 1.47 1uagA1 LEU 293 HG 0.03 -0.07 -0.03 -0.04 1.64 1.52 1uagA1 LEU 293 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1uagA1 LEU 293 HD23 0.02 0.01 -0.12 -0.04 0.89 0.75 1uagA1 THR 294 H 0.03 0.41 -0.38 -0.55 8.28 7.80 1uagA1 THR 294 HA 0.02 0.11 0.70 -0.75 4.39 4.46 1uagA1 THR 294 HB -0.00 0.10 0.13 -0.04 4.32 4.51 1uagA1 THR 294 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 1uagA1 THR 295 H 0.06 0.28 -0.20 -0.55 8.28 7.87 1uagA1 THR 295 HA 0.03 0.16 0.71 -0.75 4.39 4.54 1uagA1 THR 295 HB 0.04 -0.09 0.04 -0.04 4.32 4.27 1uagA1 THR 295 HG23 0.02 0.03 -0.04 -0.04 1.22 1.20 1uagA1 PHE 296 H 0.19 0.33 -0.03 -0.55 8.34 8.28 1uagA1 PHE 296 HA 0.00 -0.03 0.31 -0.75 4.62 4.14 1uagA1 PHE 296 HB2 0.00 0.08 0.08 -0.04 3.15 3.27 1uagA1 PHE 296 HB3 -0.00 0.04 0.12 -0.04 3.06 3.18 1uagA1 PHE 296 HD2 0.00 0.06 -0.07 -0.04 7.28 7.23 1uagA1 PHE 296 HE2 0.00 -0.01 -0.10 -0.04 7.38 7.23 1uagA1 PHE 296 HZ 0.01 -0.08 -0.24 -0.04 7.32 6.97 1uagA1 THR 297 H -0.44 0.10 0.22 -0.55 8.28 7.62 1uagA1 THR 297 HA -0.21 0.19 0.59 -0.75 4.39 4.20 1uagA1 THR 297 HB -0.15 -0.03 0.06 -0.04 4.32 4.17 1uagA1 THR 297 HG23 -0.08 0.07 0.02 -0.04 1.22 1.19 1uagA1 GLY 298 H -1.90 0.01 -0.07 -0.55 8.43 5.93 1uagA1 GLY 298 HA2 -0.40 -0.06 0.21 -0.51 4.01 3.25 1uagA1 GLY 298 HA3 -0.23 0.29 0.86 -0.51 4.01 4.42 1uagA1 LEU 299 H 0.03 0.18 0.12 -0.55 8.37 8.15 1uagA1 LEU 299 HA 0.06 0.23 0.81 -0.75 4.35 4.70 1uagA1 LEU 299 HB2 0.12 -0.09 -0.06 -0.04 1.64 1.57 1uagA1 LEU 299 HB3 0.14 0.08 -0.04 -0.04 1.64 1.78 1uagA1 LEU 299 HG 0.35 -0.06 -0.21 -0.04 1.64 1.68 1uagA1 LEU 299 HD13 0.13 -0.03 -0.29 -0.04 0.93 0.70 1uagA1 LEU 299 HD23 0.24 0.06 -0.13 -0.04 0.89 1.01 1uagA1 PRO 300 HA -0.14 0.09 0.51 -0.51 4.44 4.39 1uagA1 PRO 300 HB2 -0.49 -0.04 -0.01 -0.04 2.28 1.69 1uagA1 PRO 300 HB3 -0.23 0.09 0.09 -0.04 2.02 1.94 1uagA1 PRO 300 HG2 0.06 -0.02 0.07 -0.04 2.03 2.10 1uagA1 PRO 300 HG3 -0.02 0.11 0.06 -0.04 2.03 2.14 1uagA1 PRO 300 HD2 0.07 0.07 0.21 -0.04 3.68 3.98 1uagA1 PRO 300 HD3 -0.00 0.25 0.12 -0.04 3.65 3.98 1uagA1 HIS 301 H -0.19 0.23 0.15 -0.55 8.41 8.05 1uagA1 HIS 301 HA 0.06 0.03 0.29 -0.75 4.63 4.25 1uagA1 HIS 301 HB2 0.29 0.21 -0.00 -0.04 3.26 3.72 1uagA1 HIS 301 HB3 0.22 -0.22 0.04 -0.04 3.20 3.20 1uagA1 HIS 301 HD2 0.22 0.13 -0.24 -0.04 6.97 7.03 1uagA1 HIS 301 HE1 0.03 0.09 -0.06 -0.04 7.75 7.77 1uagA1 ARG 302 H 0.06 0.47 -0.56 -0.55 8.46 7.87 1uagA1 ARG 302 HA 0.08 -0.02 0.90 -0.75 4.34 4.54 1uagA1 ARG 302 HB2 0.08 -0.04 -0.14 -0.04 1.90 1.75 1uagA1 ARG 302 HB3 0.09 0.12 0.09 -0.04 1.80 2.06 1uagA1 ARG 302 HG2 0.09 -0.12 -0.07 -0.04 1.67 1.53 1uagA1 ARG 302 HG3 0.11 0.11 -0.12 -0.04 1.67 1.72 1uagA1 ARG 302 HD2 0.10 0.05 -0.10 -0.04 3.22 3.23 1uagA1 ARG 302 HD3 0.09 -0.01 0.05 -0.04 3.22 3.31 1uagA1 PHE 303 H 0.15 0.03 0.11 -0.55 8.34 8.08 1uagA1 PHE 303 HA 0.00 -0.02 0.07 -0.75 4.62 3.91 1uagA1 PHE 303 HB2 0.02 -0.10 -0.06 -0.04 3.15 2.97 1uagA1 PHE 303 HB3 0.02 0.12 0.12 -0.04 3.06 3.27 1uagA1 PHE 303 HD2 -0.00 -0.04 0.02 -0.04 7.28 7.22 1uagA1 PHE 303 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.31 1uagA1 PHE 303 HZ -0.00 0.06 -0.05 -0.04 7.32 7.29 1uagA1 GLU 304 H -0.02 0.58 -0.26 -0.55 8.60 8.35 1uagA1 GLU 304 HA 0.01 0.24 0.65 -0.75 4.29 4.44 1uagA1 GLU 304 HB2 -0.01 0.02 -0.01 -0.04 2.09 2.04 1uagA1 GLU 304 HB3 -0.01 -0.12 0.17 -0.04 1.99 1.99 1uagA1 GLU 304 HG2 -0.01 0.13 -0.48 -0.04 2.34 1.94 1uagA1 GLU 304 HG3 -0.03 0.13 -0.08 -0.04 2.34 2.32 1uagA1 VAL 305 H 0.00 0.25 0.14 -0.55 8.24 8.08 1uagA1 VAL 305 HA 0.02 0.11 0.62 -0.75 4.13 4.13 1uagA1 VAL 305 HB 0.03 0.01 0.15 -0.04 2.12 2.27 1uagA1 VAL 305 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.85 1uagA1 VAL 305 HG23 0.02 0.02 0.02 -0.04 0.95 0.96 1uagA1 VAL 306 H 0.14 0.56 0.43 -0.55 8.24 8.83 1uagA1 VAL 306 HA 0.02 0.21 0.99 -0.75 4.13 4.60 1uagA1 VAL 306 HB 0.01 -0.00 0.13 -0.04 2.12 2.22 1uagA1 VAL 306 HG13 0.10 0.01 -0.03 -0.04 0.97 1.00 1uagA1 VAL 306 HG23 0.20 0.01 -0.10 -0.04 0.95 1.02 1uagA1 LEU 307 H 0.14 0.28 0.12 -0.55 8.37 8.36 1uagA1 LEU 307 HA 0.00 0.10 0.38 -0.75 4.35 4.08 1uagA1 LEU 307 HB2 -0.20 0.12 -0.08 -0.04 1.64 1.44 1uagA1 LEU 307 HB3 -0.18 -0.12 -0.04 -0.04 1.64 1.27 1uagA1 LEU 307 HG 0.07 0.01 -0.29 -0.04 1.64 1.39 1uagA1 LEU 307 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.73 1uagA1 LEU 307 HD23 -0.65 0.00 -0.17 -0.04 0.89 0.02 1uagA1 GLU 308 H 0.08 0.25 0.03 -0.55 8.60 8.41 1uagA1 GLU 308 HA 0.21 0.44 0.67 -0.75 4.29 4.85 1uagA1 GLU 308 HB2 0.09 -0.02 0.09 -0.04 2.09 2.21 1uagA1 GLU 308 HB3 0.08 -0.02 0.17 -0.04 1.99 2.18 1uagA1 GLU 308 HG2 0.08 -0.06 -0.16 -0.04 2.34 2.16 1uagA1 GLU 308 HG3 0.09 0.04 -0.18 -0.04 2.34 2.25 1uagA1 HIS 309 H 0.24 0.72 0.13 -0.55 8.41 8.96 1uagA1 HIS 309 HA 0.05 0.02 0.63 -0.75 4.63 4.56 1uagA1 HIS 309 HB2 0.01 0.01 -0.19 -0.04 3.26 3.06 1uagA1 HIS 309 HB3 0.06 0.15 -0.03 -0.04 3.20 3.34 1uagA1 HIS 309 HD2 0.01 -0.05 0.12 -0.04 6.97 7.01 1uagA1 HIS 309 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.62 1uagA1 ASN 310 H -0.20 0.15 0.13 -0.55 8.53 8.06 1uagA1 ASN 310 HA -0.16 0.02 0.32 -0.75 4.76 4.18 1uagA1 ASN 310 HB2 -0.16 0.26 -0.26 -0.04 2.88 2.68 1uagA1 ASN 310 HB3 -0.12 0.01 0.16 -0.04 2.79 2.80 1uagA1 ASN 310 HD21 -0.18 -0.03 -0.06 -0.04 7.03 6.72 1uagA1 ASN 310 HD22 -0.13 0.11 -0.11 -0.04 7.74 7.57 1uagA1 GLY 311 H -0.00 0.03 -0.24 -0.55 8.43 7.66 1uagA1 GLY 311 HA2 0.02 0.01 0.23 -0.51 4.01 3.76 1uagA1 GLY 311 HA3 0.00 0.05 0.50 -0.51 4.01 4.05 1uagA1 VAL 312 H 0.07 0.32 -0.38 -0.55 8.24 7.71 1uagA1 VAL 312 HA -0.03 0.36 0.92 -0.75 4.13 4.62 1uagA1 VAL 312 HB 0.20 0.08 -0.02 -0.04 2.12 2.34 1uagA1 VAL 312 HG13 -0.49 0.01 -0.31 -0.04 0.97 0.13 1uagA1 VAL 312 HG23 -0.01 0.04 -0.34 -0.04 0.95 0.60 1uagA1 ARG 313 H -0.05 0.37 0.19 -0.55 8.46 8.42 1uagA1 ARG 313 HA 0.16 0.27 1.12 -0.75 4.34 5.13 1uagA1 ARG 313 HB2 -0.01 0.03 0.17 -0.04 1.90 2.05 1uagA1 ARG 313 HB3 0.02 -0.03 -0.05 -0.04 1.80 1.70 1uagA1 ARG 313 HG2 0.06 -0.00 0.04 -0.04 1.67 1.73 1uagA1 ARG 313 HG3 0.06 -0.06 -0.10 -0.04 1.67 1.53 1uagA1 ARG 313 HD2 0.04 0.02 -0.03 -0.04 3.22 3.21 1uagA1 ARG 313 HD3 0.04 0.01 -0.00 -0.04 3.22 3.22 1uagA1 TRP 314 H 0.42 0.75 0.33 -0.55 7.97 8.92 1uagA1 TRP 314 HA 0.10 0.24 0.94 -0.75 4.62 5.16 1uagA1 TRP 314 HB2 -0.03 -0.09 0.17 -0.04 3.23 3.23 1uagA1 TRP 314 HB3 -0.07 -0.05 0.01 -0.04 3.23 3.09 1uagA1 TRP 314 HD1 -0.01 0.14 -0.25 -0.04 7.22 7.06 1uagA1 TRP 314 HE1 -0.02 0.14 -0.15 -0.04 10.20 10.13 1uagA1 TRP 314 HE3 -0.31 -0.08 -0.07 -0.04 7.59 7.09 1uagA1 TRP 314 HZ2 -0.08 0.13 -0.13 -0.04 7.44 7.32 1uagA1 TRP 314 HZ3 -0.18 -0.06 -0.11 -0.04 7.13 6.74 1uagA1 TRP 314 HH2 -0.14 0.05 -0.14 -0.04 7.19 6.92 1uagA1 ILE 315 H 0.19 0.83 0.32 -0.55 8.25 9.05 1uagA1 ILE 315 HA 0.00 0.21 0.87 -0.75 4.18 4.50 1uagA1 ILE 315 HB -0.32 -0.00 0.05 -0.04 1.89 1.58 1uagA1 ILE 315 HG12 -0.14 0.01 -0.35 -0.04 1.49 0.97 1uagA1 ILE 315 HG13 -0.10 0.03 -0.45 -0.04 1.21 0.65 1uagA1 ILE 315 HG23 -1.02 -0.02 -0.45 -0.04 0.93 -0.60 1uagA1 ILE 315 HD13 -0.35 0.02 -0.14 -0.04 0.88 0.37 1uagA1 ASN 316 H 0.04 0.93 0.25 -0.55 8.53 9.20 1uagA1 ASN 316 HA -0.38 0.08 0.87 -0.75 4.76 4.58 1uagA1 ASN 316 HB2 0.30 0.09 0.12 -0.04 2.88 3.35 1uagA1 ASN 316 HB3 0.08 0.11 0.27 -0.04 2.79 3.21 1uagA1 ASN 316 HD21 0.67 -0.10 0.03 -0.04 7.03 7.59 1uagA1 ASN 316 HD22 0.11 0.13 0.04 -0.04 7.74 7.99 1uagA1 ASP 317 H -0.22 0.65 0.16 -0.55 8.40 8.44 1uagA1 ASP 317 HA 0.02 0.08 0.74 -0.75 4.63 4.72 1uagA1 ASP 317 HB2 -0.03 0.02 -0.01 -0.04 2.71 2.64 1uagA1 ASP 317 HB3 -0.03 0.23 0.31 -0.04 2.70 3.17 1uagA1 SER 318 H 0.01 0.08 -0.15 -0.55 8.46 7.86 1uagA1 SER 318 HA -0.05 0.11 0.40 -0.75 4.49 4.20 1uagA1 SER 318 HB2 -0.02 0.01 0.08 -0.04 3.95 3.98 1uagA1 SER 318 HB3 0.14 -0.00 0.09 -0.04 3.93 4.12 1uagA1 LYS 319 H -0.00 0.60 -0.20 -0.55 8.42 8.27 1uagA1 LYS 319 HA -0.82 -0.03 0.40 -0.75 4.32 3.12 1uagA1 LYS 319 HB2 -0.06 0.28 -0.14 -0.04 1.87 1.91 1uagA1 LYS 319 HB3 -0.15 -0.06 -0.10 -0.04 1.79 1.44 1uagA1 LYS 319 HG2 -0.51 -0.10 0.04 -0.04 1.46 0.84 1uagA1 LYS 319 HG3 -1.25 -0.04 -0.03 -0.04 1.46 0.10 1uagA1 LYS 319 HD2 0.11 0.23 -0.14 -0.04 1.69 1.85 1uagA1 LYS 319 HD3 -0.02 -0.05 -0.13 -0.04 1.68 1.44 1uagA1 LYS 319 HE2 0.15 0.06 -0.04 -0.04 2.99 3.12 1uagA1 LYS 319 HE3 0.08 0.01 -0.07 -0.04 2.99 2.97 1uagA1 ALA 320 H -0.08 0.56 -0.45 -0.55 8.40 7.89 1uagA1 ALA 320 HA -0.08 -0.06 0.55 -0.75 4.34 3.99 1uagA1 ALA 320 HB3 -0.04 0.03 0.08 -0.04 1.41 1.43 1uagA1 THR 321 H -0.11 0.28 0.18 -0.55 8.28 8.08 1uagA1 THR 321 HA -0.04 0.32 0.67 -0.75 4.39 4.60 1uagA1 THR 321 HB -0.01 -0.14 -0.04 -0.04 4.32 4.09 1uagA1 THR 321 HG23 -0.07 0.04 -0.09 -0.04 1.22 1.07 1uagA1 ASN 322 H -0.06 0.07 -0.09 -0.55 8.53 7.90 1uagA1 ASN 322 HA -0.02 0.39 0.22 -0.75 4.76 4.59 1uagA1 ASN 322 HB2 -0.09 0.09 0.27 -0.04 2.88 3.11 1uagA1 ASN 322 HB3 -0.14 0.07 0.09 -0.04 2.79 2.77 1uagA1 ASN 322 HD21 -0.04 0.48 0.11 -0.04 7.03 7.54 1uagA1 ASN 322 HD22 -0.12 -0.03 0.02 -0.04 7.74 7.58 1uagA1 VAL 323 H -0.01 0.27 0.16 -0.55 8.24 8.11 1uagA1 VAL 323 HA 0.05 0.14 0.39 -0.75 4.13 3.96 1uagA1 VAL 323 HB 0.01 -0.01 0.21 -0.04 2.12 2.29 1uagA1 VAL 323 HG13 0.06 0.03 -0.06 -0.04 0.97 0.96 1uagA1 VAL 323 HG23 0.17 0.08 0.03 -0.04 0.95 1.19 1uagA1 GLY 324 H -0.02 0.11 -0.15 -0.55 8.43 7.83 1uagA1 GLY 324 HA2 -0.01 0.14 0.11 -0.51 4.01 3.74 1uagA1 GLY 324 HA3 -0.02 0.03 0.17 -0.51 4.01 3.69 1uagA1 SER 325 H -0.05 0.05 -0.34 -0.55 8.46 7.57 1uagA1 SER 325 HA -0.10 0.05 0.40 -0.75 4.49 4.09 1uagA1 SER 325 HB2 -0.06 -0.01 0.11 -0.04 3.95 3.95 1uagA1 SER 325 HB3 -0.06 0.01 0.11 -0.04 3.93 3.96 1uagA1 THR 326 H -0.05 0.37 -0.14 -0.55 8.28 7.92 1uagA1 THR 326 HA -0.06 0.04 0.44 -0.75 4.39 4.05 1uagA1 THR 326 HB -0.02 0.06 0.11 -0.04 4.32 4.42 1uagA1 THR 326 HG23 -0.04 0.02 -0.03 -0.04 1.22 1.12 1uagA1 GLU 327 H -0.08 0.48 -0.19 -0.55 8.60 8.27 1uagA1 GLU 327 HA -0.37 0.07 0.37 -0.75 4.29 3.61 1uagA1 GLU 327 HB2 -0.04 0.04 0.12 -0.04 2.09 2.16 1uagA1 GLU 327 HB3 -0.06 -0.01 -0.10 -0.04 1.99 1.77 1uagA1 GLU 327 HG2 0.29 0.06 -0.03 -0.04 2.34 2.62 1uagA1 GLU 327 HG3 0.09 -0.01 -0.11 -0.04 2.34 2.27 1uagA1 ALA 328 H -0.19 0.39 -0.22 -0.55 8.40 7.84 1uagA1 ALA 328 HA -0.29 0.03 0.46 -0.75 4.34 3.79 1uagA1 ALA 328 HB3 -0.61 -0.01 0.08 -0.04 1.41 0.84 1uagA1 ALA 329 H -0.19 0.27 -0.31 -0.55 8.40 7.63 1uagA1 ALA 329 HA -0.30 0.05 0.52 -0.75 4.34 3.86 1uagA1 ALA 329 HB3 0.11 0.00 0.08 -0.04 1.41 1.56 1uagA1 LEU 330 H -0.26 0.34 -0.09 -0.55 8.37 7.81 1uagA1 LEU 330 HA -0.10 0.08 0.37 -0.75 4.35 3.95 1uagA1 LEU 330 HB2 -0.70 -0.01 0.08 -0.04 1.64 0.96 1uagA1 LEU 330 HB3 -0.29 0.01 0.02 -0.04 1.64 1.35 1uagA1 LEU 330 HG -0.13 0.10 0.02 -0.04 1.64 1.59 1uagA1 LEU 330 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1uagA1 LEU 330 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 1uagA1 ASN 331 H -0.34 0.46 -0.13 -0.55 8.53 7.97 1uagA1 ASN 331 HA -0.05 0.00 0.43 -0.75 4.76 4.39 1uagA1 ASN 331 HB2 -0.22 0.06 0.12 -0.04 2.88 2.81 1uagA1 ASN 331 HB3 -0.12 -0.04 0.17 -0.04 2.79 2.76 1uagA1 ASN 331 HD21 0.06 -0.03 -0.04 -0.04 7.03 6.99 1uagA1 ASN 331 HD22 0.01 -0.06 -0.03 -0.04 7.74 7.62 1uagA1 GLY 332 H 0.07 0.17 0.26 -0.55 8.43 8.38 1uagA1 GLY 332 HA2 0.05 -0.00 0.30 -0.51 4.01 3.85 1uagA1 GLY 332 HA3 0.02 -0.00 0.41 -0.51 4.01 3.93 1uagA1 LEU 333 H -0.00 0.42 -0.26 -0.55 8.37 7.99 1uagA1 LEU 333 HA 0.02 -0.00 0.34 -0.75 4.35 3.95 1uagA1 LEU 333 HB2 -0.02 0.22 0.09 -0.04 1.64 1.89 1uagA1 LEU 333 HB3 0.01 0.01 0.13 -0.04 1.64 1.75 1uagA1 LEU 333 HG 0.04 0.00 -0.36 -0.04 1.64 1.29 1uagA1 LEU 333 HD13 0.19 -0.00 -0.01 -0.04 0.93 1.07 1uagA1 LEU 333 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.79 1uagA1 HIS 334 H 0.13 0.12 0.20 -0.55 8.41 8.31 1uagA1 HIS 334 HA 0.02 0.16 0.89 -0.75 4.63 4.95 1uagA1 HIS 334 HB2 0.02 0.03 0.06 -0.04 3.26 3.33 1uagA1 HIS 334 HB3 0.03 -0.05 0.15 -0.04 3.20 3.29 1uagA1 HIS 334 HD2 0.03 -0.04 -0.12 -0.04 6.97 6.80 1uagA1 HIS 334 HE1 0.01 0.03 -0.10 -0.04 7.75 7.65 1uagA1 VAL 335 H -0.32 0.31 0.07 -0.55 8.24 7.75 1uagA1 VAL 335 HA -0.24 0.10 0.75 -0.75 4.13 3.98 1uagA1 VAL 335 HB -0.11 0.07 -0.04 -0.04 2.12 2.01 1uagA1 VAL 335 HG13 -0.09 -0.00 -0.50 -0.04 0.97 0.34 1uagA1 VAL 335 HG23 -0.05 -0.02 -0.30 -0.04 0.95 0.54 1uagA1 ASP 336 H -0.18 0.18 0.10 -0.55 8.40 7.94 1uagA1 ASP 336 HA -0.09 0.07 0.53 -0.75 4.63 4.39 1uagA1 ASP 336 HB2 -0.02 0.08 0.25 -0.04 2.71 2.98 1uagA1 ASP 336 HB3 0.01 -0.01 0.09 -0.04 2.70 2.75 1uagA1 GLY 337 H -0.06 0.46 -0.17 -0.55 8.43 8.11 1uagA1 GLY 337 HA2 -0.02 0.19 0.80 -0.51 4.01 4.46 1uagA1 GLY 337 HA3 -0.02 -0.05 0.15 -0.51 4.01 3.58 1uagA1 THR 338 H -0.03 0.11 0.08 -0.55 8.28 7.89 1uagA1 THR 338 HA -0.10 0.27 0.73 -0.75 4.39 4.54 1uagA1 THR 338 HB -0.10 -0.05 0.04 -0.04 4.32 4.17 1uagA1 THR 338 HG23 -0.44 -0.01 -0.41 -0.04 1.22 0.32 1uagA1 LEU 339 H -0.12 0.73 0.27 -0.55 8.37 8.69 1uagA1 LEU 339 HA -0.06 0.08 0.90 -0.75 4.35 4.52 1uagA1 LEU 339 HB2 -0.05 0.02 0.08 -0.04 1.64 1.66 1uagA1 LEU 339 HB3 -0.06 0.05 0.26 -0.04 1.64 1.85 1uagA1 LEU 339 HG -0.00 -0.05 -0.41 -0.04 1.64 1.13 1uagA1 LEU 339 HD13 -0.00 0.00 -0.12 -0.04 0.93 0.77 1uagA1 LEU 339 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 1uagA1 HIS 340 H 0.07 0.83 0.28 -0.55 8.41 9.05 1uagA1 HIS 340 HA 0.22 0.21 0.91 -0.75 4.63 5.22 1uagA1 HIS 340 HB2 -0.12 -0.08 0.28 -0.04 3.26 3.31 1uagA1 HIS 340 HB3 0.07 -0.04 0.01 -0.04 3.20 3.20 1uagA1 HIS 340 HD2 -0.14 0.14 -0.09 -0.04 6.97 6.83 1uagA1 HIS 340 HE1 0.06 0.10 -0.19 -0.04 7.75 7.67 1uagA1 LEU 341 H 0.13 0.90 0.24 -0.55 8.37 9.10 1uagA1 LEU 341 HA 0.08 0.17 0.93 -0.75 4.35 4.77 1uagA1 LEU 341 HB2 0.02 0.00 -0.04 -0.04 1.64 1.59 1uagA1 LEU 341 HB3 0.02 0.07 0.14 -0.04 1.64 1.84 1uagA1 LEU 341 HG 0.02 -0.08 -0.33 -0.04 1.64 1.21 1uagA1 LEU 341 HD13 0.01 0.03 -0.00 -0.04 0.93 0.93 1uagA1 LEU 341 HD23 -0.00 -0.00 -0.11 -0.04 0.89 0.74 1uagA1 LEU 342 H 0.10 0.64 0.31 -0.55 8.37 8.88 1uagA1 LEU 342 HA 0.28 0.33 1.01 -0.75 4.35 5.21 1uagA1 LEU 342 HB2 0.13 -0.12 0.17 -0.04 1.64 1.78 1uagA1 LEU 342 HB3 0.41 -0.07 -0.03 -0.04 1.64 1.91 1uagA1 LEU 342 HG 0.21 0.07 -0.25 -0.04 1.64 1.63 1uagA1 LEU 342 HD13 0.21 0.01 -0.23 -0.04 0.93 0.88 1uagA1 LEU 342 HD23 0.13 -0.02 -0.14 -0.04 0.89 0.82 1uagA1 LEU 343 H 0.11 0.63 0.25 -0.55 8.37 8.81 1uagA1 LEU 343 HA -0.10 0.12 0.79 -0.75 4.35 4.40 1uagA1 LEU 343 HB2 -0.14 -0.05 -0.06 -0.04 1.64 1.35 1uagA1 LEU 343 HB3 -0.24 0.01 -0.03 -0.04 1.64 1.34 1uagA1 LEU 343 HG -0.02 -0.04 -0.56 -0.04 1.64 0.98 1uagA1 LEU 343 HD13 -0.09 0.00 -0.16 -0.04 0.93 0.63 1uagA1 LEU 343 HD23 -0.08 0.04 -0.11 -0.04 0.89 0.70 1uagA1 GLY 344 H -0.32 0.47 0.19 -0.55 8.43 8.23 1uagA1 GLY 344 HA2 -0.47 -0.00 0.18 -0.51 4.01 3.20 1uagA1 GLY 344 HA3 -1.38 0.06 0.80 -0.51 4.01 2.97 1uagA1 GLY 345 H -0.25 0.26 0.21 -0.55 8.43 8.11 1uagA1 GLY 345 HA2 0.04 -0.10 0.33 -0.51 4.01 3.76 1uagA1 GLY 345 HA3 0.00 0.42 0.86 -0.51 4.01 4.79 1uagA1 ASP 346 H 0.07 0.70 0.21 -0.55 8.40 8.83 1uagA1 ASP 346 HA 0.06 0.08 0.74 -0.75 4.63 4.77 1uagA1 ASP 346 HB2 0.07 -0.05 0.10 -0.04 2.71 2.79 1uagA1 ASP 346 HB3 0.07 -0.05 0.21 -0.04 2.70 2.90 1uagA1 GLY 347 H 0.12 0.23 0.21 -0.55 8.43 8.44 1uagA1 GLY 347 HA2 0.19 0.22 0.38 -0.51 4.01 4.30 1uagA1 GLY 347 HA3 0.33 0.12 0.31 -0.51 4.01 4.26 1uagA1 LYS 348 H 0.04 0.06 -0.27 -0.55 8.42 7.69 1uagA1 LYS 348 HA 0.02 0.08 0.29 -0.75 4.32 3.95 1uagA1 LYS 348 HB2 -0.04 0.20 -0.10 -0.04 1.87 1.89 1uagA1 LYS 348 HB3 0.02 -0.22 0.28 -0.04 1.79 1.83 1uagA1 LYS 348 HG2 0.10 0.03 0.07 -0.04 1.46 1.61 1uagA1 LYS 348 HG3 0.05 0.09 -0.05 -0.04 1.46 1.51 1uagA1 LYS 348 HD2 0.01 -0.16 0.14 -0.04 1.69 1.64 1uagA1 LYS 348 HD3 0.14 0.02 0.09 -0.04 1.68 1.89 1uagA1 LYS 348 HE2 0.01 -0.06 0.17 -0.04 2.99 3.07 1uagA1 LYS 348 HE3 -0.08 0.03 0.07 -0.04 2.99 2.98 1uagA1 SER 349 H -0.05 0.02 -0.28 -0.55 8.46 7.60 1uagA1 SER 349 HA -0.10 0.07 0.20 -0.75 4.49 3.90 1uagA1 SER 349 HB2 -0.04 0.05 -0.24 -0.04 3.95 3.67 1uagA1 SER 349 HB3 -0.07 0.05 0.16 -0.04 3.93 4.04 1uagA1 ALA 350 H -0.27 0.31 -0.30 -0.55 8.40 7.60 1uagA1 ALA 350 HA -0.21 0.03 0.41 -0.75 4.34 3.82 1uagA1 ALA 350 HB3 -0.29 0.00 0.05 -0.04 1.41 1.12 1uagA1 ASP 351 H -0.18 0.11 0.19 -0.55 8.40 7.97 1uagA1 ASP 351 HA -0.22 0.14 0.79 -0.75 4.63 4.59 1uagA1 ASP 351 HB2 -0.09 0.08 0.15 -0.04 2.71 2.81 1uagA1 ASP 351 HB3 -0.08 -0.03 0.23 -0.04 2.70 2.78 1uagA1 PHE 352 H -0.09 0.24 0.10 -0.55 8.34 8.04 1uagA1 PHE 352 HA -0.01 0.10 0.51 -0.75 4.62 4.46 1uagA1 PHE 352 HB2 -0.02 0.10 -0.00 -0.04 3.15 3.19 1uagA1 PHE 352 HB3 -0.01 0.04 0.06 -0.04 3.06 3.11 1uagA1 PHE 352 HD2 -0.03 0.04 -0.12 -0.04 7.28 7.13 1uagA1 PHE 352 HE2 -0.04 0.03 -0.07 -0.04 7.38 7.26 1uagA1 PHE 352 HZ -0.04 -0.22 -0.02 -0.04 7.32 6.99 1uagA1 SER 353 H 0.05 0.01 -0.19 -0.55 8.46 7.79 1uagA1 SER 353 HA 0.06 0.12 0.21 -0.75 4.49 4.13 1uagA1 SER 353 HB2 0.02 0.07 0.11 -0.04 3.95 4.10 1uagA1 SER 353 HB3 0.03 0.01 0.10 -0.04 3.93 4.03 1uagA1 PRO 354 HA 0.01 0.10 0.47 -0.51 4.44 4.52 1uagA1 PRO 354 HB2 0.07 0.01 -0.05 -0.04 2.28 2.27 1uagA1 PRO 354 HB3 0.05 0.03 0.08 -0.04 2.02 2.13 1uagA1 PRO 354 HG2 0.02 -0.00 0.03 -0.04 2.03 2.04 1uagA1 PRO 354 HG3 0.01 0.04 0.01 -0.04 2.03 2.06 1uagA1 PRO 354 HD2 0.05 0.21 -0.37 -0.04 3.68 3.53 1uagA1 PRO 354 HD3 0.02 -0.01 -0.10 -0.04 3.65 3.51 1uagA1 LEU 355 H 0.10 0.59 -0.24 -0.55 8.37 8.28 1uagA1 LEU 355 HA 0.31 0.08 0.54 -0.75 4.35 4.52 1uagA1 LEU 355 HB2 0.08 0.13 0.04 -0.04 1.64 1.85 1uagA1 LEU 355 HB3 0.09 0.01 0.00 -0.04 1.64 1.71 1uagA1 LEU 355 HG 0.12 -0.04 0.05 -0.04 1.64 1.73 1uagA1 LEU 355 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.89 1uagA1 LEU 355 HD23 0.07 0.00 -0.08 -0.04 0.89 0.85 1uagA1 ALA 356 H 0.03 0.42 -0.22 -0.55 8.40 8.08 1uagA1 ALA 356 HA 0.01 0.09 0.23 -0.75 4.34 3.91 1uagA1 ALA 356 HB3 -0.01 0.02 0.14 -0.04 1.41 1.51 1uagA1 ARG 357 H -0.14 0.19 -0.32 -0.55 8.46 7.65 1uagA1 ARG 357 HA -0.12 0.08 0.28 -0.75 4.34 3.82 1uagA1 ARG 357 HB2 -0.22 -0.00 0.11 -0.04 1.90 1.75 1uagA1 ARG 357 HB3 -0.18 -0.03 0.07 -0.04 1.80 1.61 1uagA1 ARG 357 HG2 -0.55 0.15 -0.02 -0.04 1.67 1.21 1uagA1 ARG 357 HG3 -1.13 0.04 -0.36 -0.04 1.67 0.19 1uagA1 ARG 357 HD2 -0.25 -0.01 -0.00 -0.04 3.22 2.92 1uagA1 ARG 357 HD3 -0.20 -0.03 0.01 -0.04 3.22 2.95 1uagA1 TYR 358 H -0.05 0.45 -0.49 -0.55 8.29 7.64 1uagA1 TYR 358 HA -0.01 0.15 0.86 -0.75 4.56 4.80 1uagA1 TYR 358 HB2 -0.01 0.15 0.04 -0.04 3.06 3.20 1uagA1 TYR 358 HB3 -0.01 0.01 0.08 -0.04 2.98 3.01 1uagA1 TYR 358 HD2 -0.01 0.05 0.02 -0.04 7.15 7.17 1uagA1 TYR 358 HE2 -0.01 -0.05 -0.02 -0.04 6.85 6.73 1uagA1 LEU 359 H 0.02 0.47 -0.14 -0.55 8.37 8.16 1uagA1 LEU 359 HA 0.03 0.21 0.53 -0.75 4.35 4.37 1uagA1 LEU 359 HB2 0.00 0.06 0.03 -0.04 1.64 1.69 1uagA1 LEU 359 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 1uagA1 LEU 359 HG 0.08 0.15 -0.11 -0.04 1.64 1.72 1uagA1 LEU 359 HD13 0.01 -0.04 -0.21 -0.04 0.93 0.64 1uagA1 LEU 359 HD23 0.04 0.02 -0.28 -0.04 0.89 0.64 1uagA1 ASN 360 H -0.00 0.08 -0.40 -0.55 8.53 7.67 1uagA1 ASN 360 HA -0.02 0.12 0.55 -0.75 4.76 4.65 1uagA1 ASN 360 HB2 -0.02 0.04 0.01 -0.04 2.88 2.87 1uagA1 ASN 360 HB3 -0.02 -0.06 0.08 -0.04 2.79 2.75 1uagA1 ASN 360 HD21 -0.04 -0.05 -0.02 -0.04 7.03 6.87 1uagA1 ASN 360 HD22 -0.04 0.06 0.01 -0.04 7.74 7.72 1uagA1 GLY 361 H -0.02 0.08 0.15 -0.55 8.43 8.09 1uagA1 GLY 361 HA2 -0.01 -0.01 0.30 -0.51 4.01 3.77 1uagA1 GLY 361 HA3 -0.01 0.18 0.51 -0.51 4.01 4.18 1uagA1 ASP 362 H -0.01 0.15 0.15 -0.55 8.40 8.14 1uagA1 ASP 362 HA -0.02 0.19 0.67 -0.75 4.63 4.72 1uagA1 ASP 362 HB2 -0.01 0.03 0.06 -0.04 2.71 2.74 1uagA1 ASP 362 HB3 -0.02 0.03 0.16 -0.04 2.70 2.84 1uagA1 ASN 363 H -0.03 0.12 -0.37 -0.55 8.53 7.71 1uagA1 ASN 363 HA -0.06 0.22 0.79 -0.75 4.76 4.96 1uagA1 ASN 363 HB2 -0.04 -0.01 0.09 -0.04 2.88 2.89 1uagA1 ASN 363 HB3 -0.05 0.29 0.23 -0.04 2.79 3.22 1uagA1 ASN 363 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.92 1uagA1 ASN 363 HD22 -0.01 0.03 0.02 -0.04 7.74 7.73 1uagA1 VAL 364 H -0.06 0.26 -0.28 -0.55 8.24 7.62 1uagA1 VAL 364 HA -0.10 0.18 0.93 -0.75 4.13 4.38 1uagA1 VAL 364 HB -0.05 0.06 -0.11 -0.04 2.12 1.97 1uagA1 VAL 364 HG13 -0.04 -0.03 -0.13 -0.04 0.97 0.74 1uagA1 VAL 364 HG23 -0.02 -0.04 -0.30 -0.04 0.95 0.55 1uagA1 ARG 365 H -0.13 0.74 0.34 -0.55 8.46 8.85 1uagA1 ARG 365 HA -0.17 0.31 0.96 -0.75 4.34 4.68 1uagA1 ARG 365 HB2 -0.16 -0.04 0.08 -0.04 1.90 1.74 1uagA1 ARG 365 HB3 -0.26 -0.02 0.04 -0.04 1.80 1.52 1uagA1 ARG 365 HG2 -0.12 -0.00 -0.45 -0.04 1.67 1.05 1uagA1 ARG 365 HG3 -0.02 -0.03 -0.11 -0.04 1.67 1.47 1uagA1 ARG 365 HD2 -0.07 -0.07 0.00 -0.04 3.22 3.04 1uagA1 ARG 365 HD3 -0.14 0.25 0.23 -0.04 3.22 3.52 1uagA1 LEU 366 H -0.27 0.67 0.24 -0.55 8.37 8.46 1uagA1 LEU 366 HA -0.08 0.24 1.00 -0.75 4.35 4.75 1uagA1 LEU 366 HB2 -0.14 -0.07 0.00 -0.04 1.64 1.39 1uagA1 LEU 366 HB3 -0.08 -0.07 -0.09 -0.04 1.64 1.36 1uagA1 LEU 366 HG -0.09 0.08 -0.19 -0.04 1.64 1.40 1uagA1 LEU 366 HD13 -0.06 0.00 -0.14 -0.04 0.93 0.69 1uagA1 LEU 366 HD23 -0.04 0.01 -0.18 -0.04 0.89 0.64 1uagA1 TYR 367 H 0.17 0.76 0.28 -0.55 8.29 8.95 1uagA1 TYR 367 HA 0.07 0.20 0.89 -0.75 4.56 4.98 1uagA1 TYR 367 HB2 0.13 -0.08 0.07 -0.04 3.06 3.13 1uagA1 TYR 367 HB3 0.11 -0.08 -0.00 -0.04 2.98 2.97 1uagA1 TYR 367 HD2 0.08 0.01 -0.22 -0.04 7.15 6.98 1uagA1 TYR 367 HE2 0.14 0.01 -0.14 -0.04 6.85 6.82 1uagA1 CYS 368 H 0.12 0.83 0.36 -0.55 8.50 9.26 1uagA1 CYS 368 HA 0.02 0.39 0.90 -0.75 4.58 5.14 1uagA1 CYS 368 HB2 -0.01 0.00 0.13 -0.04 2.97 3.05 1uagA1 CYS 368 HB3 -0.09 -0.05 0.08 -0.04 2.97 2.86 1uagA1 PHE 369 H -0.40 0.46 0.43 -0.55 8.34 8.28 1uagA1 PHE 369 HA 0.04 0.49 0.86 -0.75 4.62 5.26 1uagA1 PHE 369 HB2 0.07 -0.09 -0.51 -0.04 3.15 2.57 1uagA1 PHE 369 HB3 0.08 0.06 -0.55 -0.04 3.06 2.60 1uagA1 PHE 369 HD2 0.11 0.07 -0.23 -0.04 7.28 7.19 1uagA1 PHE 369 HE2 0.18 -0.00 -0.26 -0.04 7.38 7.25 1uagA1 PHE 369 HZ 0.05 0.03 -0.21 -0.04 7.32 7.15 1uagA1 GLY 370 H 0.27 0.55 0.17 -0.55 8.43 8.87 1uagA1 GLY 370 HA2 0.16 0.14 0.44 -0.51 4.01 4.24 1uagA1 GLY 370 HA3 0.03 -0.11 0.46 -0.51 4.01 3.89 1uagA1 ARG 371 H 0.04 0.01 0.15 -0.55 8.46 8.10 1uagA1 ARG 371 HA 0.03 0.13 0.19 -0.75 4.34 3.94 1uagA1 ARG 371 HB2 0.04 0.01 0.10 -0.04 1.90 2.01 1uagA1 ARG 371 HB3 0.04 -0.02 0.01 -0.04 1.80 1.78 1uagA1 ARG 371 HG2 0.04 0.03 -0.22 -0.04 1.67 1.47 1uagA1 ARG 371 HG3 0.03 0.08 0.05 -0.04 1.67 1.79 1uagA1 ARG 371 HD2 0.03 0.03 0.04 -0.04 3.22 3.28 1uagA1 ARG 371 HD3 0.04 -0.19 0.06 -0.04 3.22 3.09 1uagA1 ASP 372 H -0.01 0.40 0.14 -0.55 8.40 8.38 1uagA1 ASP 372 HA 0.04 0.22 0.84 -0.75 4.63 4.98 1uagA1 ASP 372 HB2 0.09 0.09 0.15 -0.04 2.71 3.00 1uagA1 ASP 372 HB3 0.22 -0.00 0.18 -0.04 2.70 3.05 1uagA1 GLY 373 H -0.04 0.50 -0.57 -0.55 8.43 7.77 1uagA1 GLY 373 HA2 -0.13 0.01 0.11 -0.51 4.01 3.48 1uagA1 GLY 373 HA3 -0.03 0.17 0.00 -0.51 4.01 3.65 1uagA1 ALA 374 H -0.00 0.17 -0.23 -0.55 8.40 7.79 1uagA1 ALA 374 HA -0.00 0.12 0.34 -0.75 4.34 4.05 1uagA1 ALA 374 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1uagA1 GLN 375 H 0.02 0.16 -0.21 -0.55 8.47 7.89 1uagA1 GLN 375 HA 0.05 0.12 0.39 -0.75 4.36 4.16 1uagA1 GLN 375 HB2 0.28 0.02 -0.10 -0.04 2.15 2.31 1uagA1 GLN 375 HB3 0.18 0.01 0.02 -0.04 2.02 2.19 1uagA1 GLN 375 HG2 0.07 0.04 -0.01 -0.04 2.40 2.47 1uagA1 GLN 375 HG3 0.08 -0.06 0.05 -0.04 2.39 2.42 1uagA1 GLN 375 HE21 0.06 -0.07 0.00 -0.04 6.97 6.92 1uagA1 GLN 375 HE22 0.06 0.05 0.02 -0.04 7.69 7.78 1uagA1 LEU 376 H -0.14 0.42 -0.18 -0.55 8.37 7.93 1uagA1 LEU 376 HA -0.27 0.06 0.63 -0.75 4.35 4.01 1uagA1 LEU 376 HB2 -0.24 0.08 -0.00 -0.04 1.64 1.44 1uagA1 LEU 376 HB3 -0.26 0.03 -0.11 -0.04 1.64 1.25 1uagA1 LEU 376 HG -1.00 -0.06 -0.09 -0.04 1.64 0.45 1uagA1 LEU 376 HD13 -0.42 -0.03 -0.33 -0.04 0.93 0.11 1uagA1 LEU 376 HD23 -0.89 0.01 -0.06 -0.04 0.89 -0.09 1uagA1 ALA 377 H -0.06 0.49 -0.16 -0.55 8.40 8.12 1uagA1 ALA 377 HA -0.06 0.06 0.15 -0.75 4.34 3.74 1uagA1 ALA 377 HB3 -0.03 0.03 -0.06 -0.04 1.41 1.31 1uagA1 ALA 378 H -0.02 0.25 -0.49 -0.55 8.40 7.60 1uagA1 ALA 378 HA -0.01 0.03 0.25 -0.75 4.34 3.86 1uagA1 ALA 378 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1uagA1 LEU 379 H -0.02 0.36 -0.76 -0.55 8.37 7.40 1uagA1 LEU 379 HA 0.01 -0.05 0.46 -0.75 4.35 4.02 1uagA1 LEU 379 HB2 -0.04 0.26 0.00 -0.04 1.64 1.83 1uagA1 LEU 379 HB3 -0.01 -0.03 -0.18 -0.04 1.64 1.38 1uagA1 LEU 379 HG 0.00 0.04 0.01 -0.04 1.64 1.65 1uagA1 LEU 379 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.76 1uagA1 LEU 379 HD23 0.06 -0.05 -0.18 -0.04 0.89 0.68 1uagA1 ARG 380 H -0.03 0.32 -0.32 -0.55 8.46 7.87 1uagA1 ARG 380 HA -0.02 0.11 0.14 -0.75 4.34 3.81 1uagA1 ARG 380 HB2 -0.02 0.14 0.13 -0.04 1.90 2.10 1uagA1 ARG 380 HB3 -0.03 -0.02 0.07 -0.04 1.80 1.77 1uagA1 ARG 380 HG2 -0.04 -0.17 -0.06 -0.04 1.67 1.37 1uagA1 ARG 380 HG3 -0.02 -0.05 0.01 -0.04 1.67 1.56 1uagA1 ARG 380 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1uagA1 ARG 380 HD3 -0.03 0.21 0.04 -0.04 3.22 3.40 1uagA1 PRO 381 HA -0.03 0.16 0.28 -0.51 4.44 4.34 1uagA1 PRO 381 HB2 -0.01 0.01 0.05 -0.04 2.28 2.28 1uagA1 PRO 381 HB3 -0.01 -0.00 0.06 -0.04 2.02 2.02 1uagA1 PRO 381 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 1uagA1 PRO 381 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1uagA1 PRO 381 HD2 -0.01 0.06 0.09 -0.04 3.68 3.78 1uagA1 PRO 381 HD3 -0.01 0.30 -0.17 -0.04 3.65 3.72 1uagA1 GLU 382 H -0.02 0.10 -0.28 -0.55 8.60 7.85 1uagA1 GLU 382 HA -0.02 0.10 0.16 -0.75 4.29 3.78 1uagA1 GLU 382 HB2 -0.02 0.02 0.15 -0.04 2.09 2.20 1uagA1 GLU 382 HB3 -0.02 -0.06 0.07 -0.04 1.99 1.95 1uagA1 GLU 382 HG2 -0.03 0.12 -0.09 -0.04 2.34 2.30 1uagA1 GLU 382 HG3 -0.02 -0.01 0.00 -0.04 2.34 2.28 1uagA1 VAL 383 H -0.05 0.31 -0.43 -0.55 8.24 7.53 1uagA1 VAL 383 HA -0.07 0.15 0.62 -0.75 4.13 4.08 1uagA1 VAL 383 HB -0.05 -0.09 0.00 -0.04 2.12 1.94 1uagA1 VAL 383 HG13 -0.09 -0.00 -0.00 -0.04 0.97 0.84 1uagA1 VAL 383 HG23 -0.05 0.02 -0.04 -0.04 0.95 0.84 1uagA1 ALA 384 H -0.07 0.34 -0.00 -0.55 8.40 8.13 1uagA1 ALA 384 HA -0.18 0.18 0.64 -0.75 4.34 4.23 1uagA1 ALA 384 HB3 -0.06 -0.01 0.00 -0.04 1.41 1.30 1uagA1 GLU 385 H -0.19 0.76 0.46 -0.55 8.60 9.08 1uagA1 GLU 385 HA -0.00 0.16 0.87 -0.75 4.29 4.56 1uagA1 GLU 385 HB2 0.09 -0.05 0.14 -0.04 2.09 2.22 1uagA1 GLU 385 HB3 0.11 -0.05 -0.03 -0.04 1.99 1.98 1uagA1 GLU 385 HG2 -0.09 0.07 -0.17 -0.04 2.34 2.11 1uagA1 GLU 385 HG3 0.16 0.00 -0.06 -0.04 2.34 2.40 1uagA1 GLN 386 H 0.04 0.25 0.14 -0.55 8.47 8.35 1uagA1 GLN 386 HA 0.08 0.33 1.14 -0.75 4.36 5.15 1uagA1 GLN 386 HB2 0.02 0.00 -0.16 -0.04 2.15 1.97 1uagA1 GLN 386 HB3 0.03 -0.02 0.05 -0.04 2.02 2.03 1uagA1 GLN 386 HG2 0.06 0.19 -0.11 -0.04 2.40 2.50 1uagA1 GLN 386 HG3 0.02 -0.07 -0.30 -0.04 2.39 2.00 1uagA1 GLN 386 HE21 0.02 -0.03 -0.09 -0.04 6.97 6.84 1uagA1 GLN 386 HE22 0.04 0.09 -0.13 -0.04 7.69 7.65 1uagA1 THR 387 H 0.15 0.65 0.30 -0.55 8.28 8.83 1uagA1 THR 387 HA 0.08 0.22 0.85 -0.75 4.39 4.79 1uagA1 THR 387 HB 0.08 -0.25 0.10 -0.04 4.32 4.22 1uagA1 THR 387 HG23 0.10 0.04 -0.34 -0.04 1.22 0.98 1uagA1 GLU 388 H 0.07 0.15 0.17 -0.55 8.60 8.44 1uagA1 GLU 388 HA 0.09 0.17 0.71 -0.75 4.29 4.50 1uagA1 GLU 388 HB2 0.04 0.06 0.16 -0.04 2.09 2.31 1uagA1 GLU 388 HB3 0.04 -0.02 0.09 -0.04 1.99 2.05 1uagA1 GLU 388 HG2 0.05 0.01 0.10 -0.04 2.34 2.45 1uagA1 GLU 388 HG3 0.03 0.07 0.04 -0.04 2.34 2.43 1uagA1 THR 389 H 0.06 0.11 0.09 -0.55 8.28 7.99 1uagA1 THR 389 HA 0.10 0.26 0.98 -0.75 4.39 4.97 1uagA1 THR 389 HB -0.05 -0.05 0.09 -0.04 4.32 4.27 1uagA1 THR 389 HG23 -0.01 0.05 -0.10 -0.04 1.22 1.12 1uagA1 MET 390 H -0.24 0.20 0.11 -0.55 8.47 7.99 1uagA1 MET 390 HA -0.96 0.17 0.39 -0.75 4.52 3.37 1uagA1 MET 390 HB2 -1.03 0.01 0.03 -0.04 2.15 1.12 1uagA1 MET 390 HB3 -0.07 0.00 0.02 -0.04 2.03 1.94 1uagA1 MET 390 HG2 -0.11 0.03 -0.16 -0.04 2.63 2.34 1uagA1 MET 390 HG3 -0.51 0.06 -0.04 -0.04 2.56 2.03 1uagA1 MET 390 HE3 0.16 0.03 -0.07 -0.04 2.10 2.17 1uagA1 GLU 391 H -0.08 0.06 -0.15 -0.55 8.60 7.89 1uagA1 GLU 391 HA -0.03 0.17 0.45 -0.75 4.29 4.12 1uagA1 GLU 391 HB2 -0.01 0.03 0.04 -0.04 2.09 2.11 1uagA1 GLU 391 HB3 -0.03 -0.07 0.03 -0.04 1.99 1.88 1uagA1 GLU 391 HG2 -0.02 0.03 -0.29 -0.04 2.34 2.02 1uagA1 GLU 391 HG3 -0.03 0.04 -0.01 -0.04 2.34 2.29 1uagA1 GLN 392 H -0.03 -0.02 -0.25 -0.55 8.47 7.62 1uagA1 GLN 392 HA -0.00 0.15 0.46 -0.75 4.36 4.21 1uagA1 GLN 392 HB2 0.02 -0.06 0.12 -0.04 2.15 2.19 1uagA1 GLN 392 HB3 0.03 0.11 0.02 -0.04 2.02 2.14 1uagA1 GLN 392 HG2 0.01 0.14 0.03 -0.04 2.40 2.53 1uagA1 GLN 392 HG3 -0.00 -0.08 0.03 -0.04 2.39 2.29 1uagA1 GLN 392 HE21 0.01 0.03 0.05 -0.04 6.97 7.02 1uagA1 GLN 392 HE22 0.01 0.09 0.02 -0.04 7.69 7.77 1uagA1 ALA 393 H -0.03 0.29 -0.32 -0.55 8.40 7.80 1uagA1 ALA 393 HA 0.09 0.08 0.29 -0.75 4.34 4.05 1uagA1 ALA 393 HB3 0.08 0.02 -0.06 -0.04 1.41 1.41 1uagA1 MET 394 H -0.04 0.41 -0.22 -0.55 8.47 8.07 1uagA1 MET 394 HA -0.02 0.05 0.30 -0.75 4.52 4.09 1uagA1 MET 394 HB2 -0.02 0.05 0.13 -0.04 2.15 2.27 1uagA1 MET 394 HB3 0.01 0.04 -0.11 -0.04 2.03 1.93 1uagA1 MET 394 HG2 0.06 0.04 -0.01 -0.04 2.63 2.69 1uagA1 MET 394 HG3 0.05 -0.09 -0.08 -0.04 2.56 2.41 1uagA1 MET 394 HE3 -0.20 0.02 -0.15 -0.04 2.10 1.73 1uagA1 ARG 395 H -0.02 0.42 -0.18 -0.55 8.46 8.12 1uagA1 ARG 395 HA -0.02 0.10 0.51 -0.75 4.34 4.18 1uagA1 ARG 395 HB2 -0.01 0.02 0.06 -0.04 1.90 1.93 1uagA1 ARG 395 HB3 -0.01 0.00 0.05 -0.04 1.80 1.80 1uagA1 ARG 395 HG2 -0.03 0.00 -0.02 -0.04 1.67 1.57 1uagA1 ARG 395 HG3 -0.03 0.25 0.06 -0.04 1.67 1.92 1uagA1 ARG 395 HD2 -0.02 -0.07 -0.06 -0.04 3.22 3.03 1uagA1 ARG 395 HD3 -0.02 0.04 -0.02 -0.04 3.22 3.17 1uagA1 LEU 396 H -0.01 0.28 -0.39 -0.55 8.37 7.69 1uagA1 LEU 396 HA 0.03 0.06 0.59 -0.75 4.35 4.28 1uagA1 LEU 396 HB2 0.06 0.04 0.07 -0.04 1.64 1.77 1uagA1 LEU 396 HB3 0.05 0.13 0.11 -0.04 1.64 1.88 1uagA1 LEU 396 HG 0.19 0.05 -0.20 -0.04 1.64 1.63 1uagA1 LEU 396 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 1uagA1 LEU 396 HD23 0.20 -0.03 -0.10 -0.04 0.89 0.92 1uagA1 LEU 397 H -0.21 0.44 -0.06 -0.55 8.37 8.00 1uagA1 LEU 397 HA -0.15 0.08 0.39 -0.75 4.35 3.92 1uagA1 LEU 397 HB2 -0.73 -0.02 -0.05 -0.04 1.64 0.80 1uagA1 LEU 397 HB3 -1.55 -0.01 -0.00 -0.04 1.64 0.03 1uagA1 LEU 397 HG -0.20 0.12 0.09 -0.04 1.64 1.61 1uagA1 LEU 397 HD13 -0.35 -0.00 -0.30 -0.04 0.93 0.23 1uagA1 LEU 397 HD23 -0.30 -0.03 -0.21 -0.04 0.89 0.31 1uagA1 ALA 398 H -0.05 0.34 -0.29 -0.55 8.40 7.86 1uagA1 ALA 398 HA 0.04 -0.03 0.15 -0.75 4.34 3.75 1uagA1 ALA 398 HB3 0.09 0.04 0.09 -0.04 1.41 1.59 1uagA1 PRO 399 HA 0.01 0.04 0.40 -0.51 4.44 4.39 1uagA1 PRO 399 HB2 0.02 0.06 -0.05 -0.04 2.28 2.26 1uagA1 PRO 399 HB3 0.01 -0.05 0.07 -0.04 2.02 2.01 1uagA1 PRO 399 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1uagA1 PRO 399 HG3 0.01 -0.04 0.05 -0.04 2.03 2.01 1uagA1 PRO 399 HD2 -0.01 0.20 -0.46 -0.04 3.68 3.37 1uagA1 PRO 399 HD3 0.00 0.05 0.04 -0.04 3.65 3.70 1uagA1 ARG 400 H -0.03 0.47 -0.50 -0.55 8.46 7.85 1uagA1 ARG 400 HA 0.04 0.05 0.44 -0.75 4.34 4.11 1uagA1 ARG 400 HB2 0.06 0.14 -0.02 -0.04 1.90 2.05 1uagA1 ARG 400 HB3 0.16 -0.09 0.04 -0.04 1.80 1.86 1uagA1 ARG 400 HG2 0.08 -0.06 -0.05 -0.04 1.67 1.59 1uagA1 ARG 400 HG3 0.06 0.05 -0.05 -0.04 1.67 1.69 1uagA1 ARG 400 HD2 0.26 -0.02 -0.03 -0.04 3.22 3.39 1uagA1 ARG 400 HD3 0.19 -0.04 -0.04 -0.04 3.22 3.28 1uagA1 VAL 401 H -0.09 0.42 -0.28 -0.55 8.24 7.74 1uagA1 VAL 401 HA -0.21 -0.05 0.43 -0.75 4.13 3.55 1uagA1 VAL 401 HB -0.05 0.17 0.11 -0.04 2.12 2.30 1uagA1 VAL 401 HG13 -0.20 -0.03 -0.16 -0.04 0.97 0.53 1uagA1 VAL 401 HG23 -0.64 0.01 -0.13 -0.04 0.95 0.15 1uagA1 GLN 402 H 0.03 0.08 0.20 -0.55 8.47 8.24 1uagA1 GLN 402 HA 0.01 0.21 0.74 -0.75 4.36 4.57 1uagA1 GLN 402 HB2 0.03 -0.09 0.02 -0.04 2.15 2.07 1uagA1 GLN 402 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 1uagA1 GLN 402 HG2 0.05 0.19 -0.24 -0.04 2.40 2.36 1uagA1 GLN 402 HG3 0.03 -0.07 -0.02 -0.04 2.39 2.29 1uagA1 GLN 402 HE21 0.02 -0.06 -0.03 -0.04 6.97 6.86 1uagA1 GLN 402 HE22 0.03 0.06 -0.12 -0.04 7.69 7.62 1uagA1 PRO 403 HA -0.01 0.15 0.37 -0.51 4.44 4.45 1uagA1 PRO 403 HB2 -0.00 -0.05 0.10 -0.04 2.28 2.29 1uagA1 PRO 403 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1uagA1 PRO 403 HG2 -0.01 -0.03 0.10 -0.04 2.03 2.05 1uagA1 PRO 403 HG3 -0.01 0.13 0.11 -0.04 2.03 2.22 1uagA1 PRO 403 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1uagA1 PRO 403 HD3 0.00 0.17 0.22 -0.04 3.65 4.00 1uagA1 GLY 404 H -0.01 0.86 0.39 -0.55 8.43 9.13 1uagA1 GLY 404 HA2 -0.00 -0.07 0.48 -0.51 4.01 3.91 1uagA1 GLY 404 HA3 -0.01 0.13 0.87 -0.51 4.01 4.49 1uagA1 ASP 405 H -0.02 0.55 0.01 -0.55 8.40 8.39 1uagA1 ASP 405 HA -0.02 -0.04 0.48 -0.75 4.63 4.30 1uagA1 ASP 405 HB2 -0.04 0.09 0.16 -0.04 2.71 2.87 1uagA1 ASP 405 HB3 0.12 0.08 0.10 -0.04 2.70 2.96 1uagA1 MET 406 H -0.03 0.60 0.39 -0.55 8.47 8.89 1uagA1 MET 406 HA -0.14 0.20 0.90 -0.75 4.52 4.72 1uagA1 MET 406 HB2 -0.05 0.02 0.04 -0.04 2.15 2.12 1uagA1 MET 406 HB3 -0.04 -0.06 0.12 -0.04 2.03 2.01 1uagA1 MET 406 HG2 -0.07 -0.07 -0.35 -0.04 2.63 2.09 1uagA1 MET 406 HG3 -0.07 0.05 0.02 -0.04 2.56 2.51 1uagA1 MET 406 HE3 0.06 0.04 -0.01 -0.04 2.10 2.15 1uagA1 VAL 407 H -0.38 0.68 0.29 -0.55 8.24 8.28 1uagA1 VAL 407 HA -0.10 0.28 0.95 -0.75 4.13 4.50 1uagA1 VAL 407 HB -0.75 -0.10 0.19 -0.04 2.12 1.42 1uagA1 VAL 407 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 1uagA1 VAL 407 HG23 -1.31 0.03 -0.13 -0.04 0.95 -0.50 1uagA1 LEU 408 H 0.02 0.78 0.22 -0.55 8.37 8.83 1uagA1 LEU 408 HA -0.10 0.15 0.99 -0.75 4.35 4.64 1uagA1 LEU 408 HB2 -0.05 0.04 -0.14 -0.04 1.64 1.45 1uagA1 LEU 408 HB3 -0.00 0.04 0.06 -0.04 1.64 1.69 1uagA1 LEU 408 HG -0.02 -0.10 -0.38 -0.04 1.64 1.09 1uagA1 LEU 408 HD13 -0.17 0.01 -0.17 -0.04 0.93 0.56 1uagA1 LEU 408 HD23 0.10 0.01 -0.14 -0.04 0.89 0.82 1uagA1 LEU 409 H -0.41 0.62 0.23 -0.55 8.37 8.26 1uagA1 LEU 409 HA -0.12 0.14 0.81 -0.75 4.35 4.44 1uagA1 LEU 409 HB2 -1.07 0.05 0.08 -0.04 1.64 0.66 1uagA1 LEU 409 HB3 -0.90 -0.09 0.32 -0.04 1.64 0.93 1uagA1 LEU 409 HG -0.18 -0.03 -0.21 -0.04 1.64 1.18 1uagA1 LEU 409 HD13 0.05 0.03 -0.07 -0.04 0.93 0.91 1uagA1 LEU 409 HD23 -0.26 -0.04 -0.05 -0.04 0.89 0.50 1uagA1 SER 410 H -0.03 0.52 -0.04 -0.55 8.46 8.36 1uagA1 SER 410 HA -0.05 0.26 0.65 -0.75 4.49 4.60 1uagA1 SER 410 HB2 -0.01 0.00 -0.12 -0.04 3.95 3.79 1uagA1 SER 410 HB3 -0.02 0.06 0.17 -0.04 3.93 4.10 1uagA1 PRO 411 HA -0.06 0.21 0.14 -0.51 4.44 4.22 1uagA1 PRO 411 HB2 -0.06 0.18 0.13 -0.04 2.28 2.49 1uagA1 PRO 411 HB3 0.06 -0.02 -0.03 -0.04 2.02 1.99 1uagA1 PRO 411 HG2 -0.02 0.18 0.16 -0.04 2.03 2.31 1uagA1 PRO 411 HG3 0.01 -0.08 0.04 -0.04 2.03 1.95 1uagA1 PRO 411 HD2 -0.05 0.24 0.17 -0.04 3.68 4.00 1uagA1 PRO 411 HD3 -0.05 0.00 -0.32 -0.04 3.65 3.24 1uagA1 ALA 412 H -0.04 0.24 -0.28 -0.55 8.40 7.77 1uagA1 ALA 412 HA -0.01 -0.01 -0.14 -0.75 4.34 3.43 1uagA1 ALA 412 HB3 -0.00 0.04 -0.01 -0.04 1.41 1.39 1uagA1 CYS 413 H -0.02 0.38 -0.16 -0.55 8.50 8.16 1uagA1 CYS 413 HA 0.06 0.13 0.60 -0.75 4.58 4.62 1uagA1 CYS 413 HB2 -0.05 0.31 -0.40 -0.04 2.97 2.78 1uagA1 CYS 413 HB3 0.02 -0.15 -0.58 -0.04 2.97 2.22 1uagA1 ALA 414 H 0.05 0.47 0.30 -0.55 8.40 8.68 1uagA1 ALA 414 HA 0.07 0.12 0.70 -0.75 4.34 4.47 1uagA1 ALA 414 HB3 0.10 -0.01 0.23 -0.04 1.41 1.68 1uagA1 SER 415 H 0.13 0.15 0.20 -0.55 8.46 8.40 1uagA1 SER 415 HA 0.23 0.21 0.70 -0.75 4.49 4.88 1uagA1 SER 415 HB2 0.22 -0.02 0.06 -0.04 3.95 4.17 1uagA1 SER 415 HB3 0.06 0.15 0.01 -0.04 3.93 4.11 1uagA1 LEU 416 H 0.13 0.05 -0.11 -0.55 8.37 7.90 1uagA1 LEU 416 HA 0.12 0.34 0.05 -0.75 4.35 4.11 1uagA1 LEU 416 HB2 0.08 0.12 0.07 -0.04 1.64 1.86 1uagA1 LEU 416 HB3 0.10 -0.07 0.12 -0.04 1.64 1.75 1uagA1 LEU 416 HG 0.07 0.09 -0.36 -0.04 1.64 1.40 1uagA1 LEU 416 HD13 0.06 0.02 -0.03 -0.04 0.93 0.94 1uagA1 LEU 416 HD23 0.09 -0.04 0.01 -0.04 0.89 0.90 1uagA1 ASP 417 H 0.11 -0.05 -0.24 -0.55 8.40 7.67 1uagA1 ASP 417 HA 0.05 0.15 0.69 -0.75 4.63 4.77 1uagA1 ASP 417 HB2 0.05 0.09 0.11 -0.04 2.71 2.92 1uagA1 ASP 417 HB3 0.06 -0.05 0.11 -0.04 2.70 2.77 1uagA1 GLN 418 H 0.14 0.44 0.09 -0.55 8.47 8.59 1uagA1 GLN 418 HA -0.10 0.30 1.05 -0.75 4.36 4.86 1uagA1 GLN 418 HB2 -0.04 -0.05 0.05 -0.04 2.15 2.06 1uagA1 GLN 418 HB3 -0.52 -0.02 0.06 -0.04 2.02 1.51 1uagA1 GLN 418 HG2 -0.06 0.11 -0.01 -0.04 2.40 2.39 1uagA1 GLN 418 HG3 0.02 -0.10 -0.37 -0.04 2.39 1.90 1uagA1 GLN 418 HE21 0.14 0.57 0.27 -0.04 6.97 7.92 1uagA1 GLN 418 HE22 0.03 0.04 0.02 -0.04 7.69 7.74 1uagA1 PHE 419 H 0.21 0.43 0.14 -0.55 8.34 8.57 1uagA1 PHE 419 HA 0.03 0.26 0.99 -0.75 4.62 5.14 1uagA1 PHE 419 HB2 0.05 -0.07 -0.11 -0.04 3.15 2.99 1uagA1 PHE 419 HB3 0.02 -0.14 0.05 -0.04 3.06 2.95 1uagA1 PHE 419 HD2 0.07 0.02 -0.03 -0.04 7.28 7.30 1uagA1 PHE 419 HE2 0.15 0.02 -0.04 -0.04 7.38 7.47 1uagA1 PHE 419 HZ -0.02 -0.08 -0.01 -0.04 7.32 7.18 1uagA1 LYS 420 H 0.17 0.14 0.16 -0.55 8.42 8.33 1uagA1 LYS 420 HA 0.06 0.15 0.38 -0.75 4.32 4.15 1uagA1 LYS 420 HB2 0.04 0.10 0.12 -0.04 1.87 2.10 1uagA1 LYS 420 HB3 0.05 -0.10 0.18 -0.04 1.79 1.88 1uagA1 LYS 420 HG2 -0.01 -0.09 -0.17 -0.04 1.46 1.15 1uagA1 LYS 420 HG3 0.01 0.01 0.03 -0.04 1.46 1.48 1uagA1 LYS 420 HD2 0.01 0.05 0.02 -0.04 1.69 1.72 1uagA1 LYS 420 HD3 0.02 0.04 0.03 -0.04 1.68 1.72 1uagA1 LYS 420 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.90 1uagA1 LYS 420 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1uagA1 ASN 421 H 0.07 0.15 0.07 -0.55 8.53 8.27 1uagA1 ASN 421 HA 0.04 0.14 0.35 -0.75 4.76 4.54 1uagA1 ASN 421 HB2 -0.26 -0.12 0.23 -0.04 2.88 2.68 1uagA1 ASN 421 HB3 -0.05 0.24 0.18 -0.04 2.79 3.12 1uagA1 ASN 421 HD21 -0.07 0.09 -0.06 -0.04 7.03 6.94 1uagA1 ASN 421 HD22 -0.06 0.10 -0.07 -0.04 7.74 7.67 1uagA1 PHE 422 H -0.11 0.26 0.17 -0.55 8.34 8.11 1uagA1 PHE 422 HA -0.16 0.10 0.53 -0.75 4.62 4.34 1uagA1 PHE 422 HB2 -0.10 0.26 -0.03 -0.04 3.15 3.24 1uagA1 PHE 422 HB3 -0.05 -0.03 0.13 -0.04 3.06 3.07 1uagA1 PHE 422 HD2 -0.12 -0.06 -0.20 -0.04 7.28 6.86 1uagA1 PHE 422 HE2 0.05 0.09 -0.06 -0.04 7.38 7.42 1uagA1 PHE 422 HZ 0.05 0.11 -0.02 -0.04 7.32 7.42 1uagA1 GLU 423 H -0.91 0.08 -0.17 -0.55 8.60 7.05 1uagA1 GLU 423 HA -1.27 0.13 0.32 -0.75 4.29 2.71 1uagA1 GLU 423 HB2 -0.38 -0.06 0.03 -0.04 2.09 1.64 1uagA1 GLU 423 HB3 -0.21 0.11 -0.06 -0.04 1.99 1.79 1uagA1 GLU 423 HG2 -0.17 0.13 -0.02 -0.04 2.34 2.24 1uagA1 GLU 423 HG3 -0.69 0.02 -0.05 -0.04 2.34 1.58 1uagA1 GLN 424 H -0.19 0.02 -0.25 -0.55 8.47 7.50 1uagA1 GLN 424 HA -0.02 0.16 0.45 -0.75 4.36 4.19 1uagA1 GLN 424 HB2 0.01 0.07 0.12 -0.04 2.15 2.31 1uagA1 GLN 424 HB3 0.06 -0.13 0.18 -0.04 2.02 2.09 1uagA1 GLN 424 HG2 0.32 0.03 -0.25 -0.04 2.40 2.46 1uagA1 GLN 424 HG3 0.11 0.09 0.05 -0.04 2.39 2.60 1uagA1 GLN 424 HE21 0.05 0.09 0.05 -0.04 6.97 7.11 1uagA1 GLN 424 HE22 0.05 0.06 0.04 -0.04 7.69 7.80 1uagA1 ARG 425 H -0.25 0.33 -0.19 -0.55 8.46 7.80 1uagA1 ARG 425 HA -0.84 0.03 0.44 -0.75 4.34 3.21 1uagA1 ARG 425 HB2 -1.14 -0.05 0.12 -0.04 1.90 0.80 1uagA1 ARG 425 HB3 -0.33 0.11 0.20 -0.04 1.80 1.75 1uagA1 ARG 425 HG2 -0.37 -0.01 -0.11 -0.04 1.67 1.13 1uagA1 ARG 425 HG3 -0.90 -0.04 0.00 -0.04 1.67 0.69 1uagA1 ARG 425 HD2 -0.12 0.03 0.06 -0.04 3.22 3.15 1uagA1 ARG 425 HD3 -0.07 0.02 -0.04 -0.04 3.22 3.08 1uagA1 GLY 426 H -0.16 0.62 -0.08 -0.55 8.43 8.26 1uagA1 GLY 426 HA2 0.10 -0.01 0.45 -0.51 4.01 4.04 1uagA1 GLY 426 HA3 0.24 0.02 0.34 -0.51 4.01 4.11 1uagA1 ASN 427 H 0.05 0.54 -0.15 -0.55 8.53 8.42 1uagA1 ASN 427 HA 0.12 0.07 0.52 -0.75 4.76 4.73 1uagA1 ASN 427 HB2 0.05 0.03 0.17 -0.04 2.88 3.09 1uagA1 ASN 427 HB3 0.05 0.00 -0.02 -0.04 2.79 2.78 1uagA1 ASN 427 HD21 0.08 -0.02 -0.08 -0.04 7.03 6.97 1uagA1 ASN 427 HD22 0.03 -0.06 -0.07 -0.04 7.74 7.60 1uagA1 GLU 428 H 0.06 0.59 -0.02 -0.55 8.60 8.69 1uagA1 GLU 428 HA 0.05 0.07 0.59 -0.75 4.29 4.25 1uagA1 GLU 428 HB2 0.16 0.05 0.17 -0.04 2.09 2.43 1uagA1 GLU 428 HB3 0.13 -0.05 0.05 -0.04 1.99 2.08 1uagA1 GLU 428 HG2 0.09 0.00 0.04 -0.04 2.34 2.44 1uagA1 GLU 428 HG3 0.14 0.28 0.10 -0.04 2.34 2.83 1uagA1 PHE 429 H 0.19 0.53 -0.09 -0.55 8.34 8.41 1uagA1 PHE 429 HA -0.00 0.01 0.38 -0.75 4.62 4.25 1uagA1 PHE 429 HB2 -0.00 -0.03 0.07 -0.04 3.15 3.15 1uagA1 PHE 429 HB3 0.02 0.10 0.15 -0.04 3.06 3.29 1uagA1 PHE 429 HD2 0.06 0.02 -0.12 -0.04 7.28 7.19 1uagA1 PHE 429 HE2 0.14 0.01 -0.36 -0.04 7.38 7.13 1uagA1 PHE 429 HZ 0.21 0.07 -0.18 -0.04 7.32 7.38 1uagA1 ALA 430 H 0.16 0.43 -0.23 -0.55 8.40 8.22 1uagA1 ALA 430 HA -0.17 0.01 0.40 -0.75 4.34 3.83 1uagA1 ALA 430 HB3 0.05 0.04 0.13 -0.04 1.41 1.59 1uagA1 ARG 431 H -0.05 0.46 -0.17 -0.55 8.46 8.15 1uagA1 ARG 431 HA -0.12 0.07 0.52 -0.75 4.34 4.06 1uagA1 ARG 431 HB2 -0.04 0.06 0.21 -0.04 1.90 2.09 1uagA1 ARG 431 HB3 -0.07 -0.02 -0.01 -0.04 1.80 1.66 1uagA1 ARG 431 HG2 -0.05 0.00 0.04 -0.04 1.67 1.62 1uagA1 ARG 431 HG3 -0.03 0.02 0.05 -0.04 1.67 1.66 1uagA1 ARG 431 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.13 1uagA1 ARG 431 HD3 -0.02 -0.00 -0.00 -0.04 3.22 3.15 1uagA1 LEU 432 H -0.15 0.51 -0.11 -0.55 8.37 8.07 1uagA1 LEU 432 HA -0.18 0.05 0.47 -0.75 4.35 3.94 1uagA1 LEU 432 HB2 -0.16 0.06 0.11 -0.04 1.64 1.61 1uagA1 LEU 432 HB3 -0.15 -0.00 -0.07 -0.04 1.64 1.37 1uagA1 LEU 432 HG -0.06 0.05 0.02 -0.04 1.64 1.61 1uagA1 LEU 432 HD13 -0.02 -0.04 -0.08 -0.04 0.93 0.76 1uagA1 LEU 432 HD23 -0.07 0.00 -0.03 -0.04 0.89 0.75 1uagA1 ALA 433 H -0.55 0.71 -0.09 -0.55 8.40 7.93 1uagA1 ALA 433 HA -1.44 0.03 0.39 -0.75 4.34 2.57 1uagA1 ALA 433 HB3 -0.80 0.02 0.01 -0.04 1.41 0.60 1uagA1 LYS 434 H -0.40 0.51 -0.22 -0.55 8.42 7.76 1uagA1 LYS 434 HA -0.38 0.03 0.38 -0.75 4.32 3.59 1uagA1 LYS 434 HB2 -0.21 0.07 0.18 -0.04 1.87 1.88 1uagA1 LYS 434 HB3 -0.20 -0.04 0.04 -0.04 1.79 1.55 1uagA1 LYS 434 HG2 -0.18 -0.04 0.07 -0.04 1.46 1.27 1uagA1 LYS 434 HG3 -0.24 -0.02 0.04 -0.04 1.46 1.19 1uagA1 LYS 434 HD2 -0.14 0.15 -0.05 -0.04 1.69 1.62 1uagA1 LYS 434 HD3 -0.12 -0.08 0.01 -0.04 1.68 1.44 1uagA1 LYS 434 HE2 -0.07 -0.08 0.00 -0.04 2.99 2.80 1uagA1 LYS 434 HE3 -0.10 0.00 0.05 -0.04 2.99 2.90 1uagA1 GLU 435 H -0.28 0.40 -0.27 -0.55 8.60 7.91 1uagA1 GLU 435 HA -0.16 0.02 0.51 -0.75 4.29 3.90 1uagA1 GLU 435 HB2 -0.14 -0.02 0.09 -0.04 2.09 1.98 1uagA1 GLU 435 HB3 -0.19 0.08 0.14 -0.04 1.99 1.98 1uagA1 GLU 435 HG2 -0.11 0.05 -0.34 -0.04 2.34 1.90 1uagA1 GLU 435 HG3 -0.10 -0.04 0.01 -0.04 2.34 2.17 1uagA1 LEU 436 H -0.42 0.55 -0.13 -0.55 8.37 7.82 1uagA1 LEU 436 HA -0.13 0.12 0.66 -0.75 4.35 4.24 1uagA1 LEU 436 HB2 -0.33 0.00 -0.06 -0.04 1.64 1.21 1uagA1 LEU 436 HB3 -0.05 -0.03 0.06 -0.04 1.64 1.58 1uagA1 LEU 436 HG -0.18 0.03 -0.04 -0.04 1.64 1.42 1uagA1 LEU 436 HD13 -0.08 -0.02 -0.23 -0.04 0.93 0.57 1uagA1 LEU 436 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.71 1uagA1 GLY 437 H -0.53 0.41 -0.30 -0.55 8.43 7.46 1uagA1 GLY 437 HA2 0.09 0.19 0.56 -0.51 4.01 4.34 1uagA1 GLY 437 HA3 -0.68 0.01 0.10 -0.51 4.01 2.93