============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 18 0.840 35.601 25.679 56.162 -99.200 -91.000 HIS 19 0.900 32.183 31.433 52.785 -99.200 -91.000 HIS 31 0.900 39.197 38.170 56.423 -99.200 -91.000 TYR 40 0.840 29.724 34.757 49.869 -99.200 -91.000 TRP 43 1.040 38.493 36.990 49.405 -99.200 -91.000 TRP6 43 1.020 40.036 38.109 48.007 -99.200 -91.000 PHE 53 1.000 38.555 27.058 34.687 -99.200 -91.000 TYR 54 0.840 42.841 26.919 39.704 -99.200 -91.000 PHE 64 1.000 40.156 40.750 61.274 -99.200 -91.000 PHE 66 1.000 28.896 36.150 60.246 -99.200 -91.000 TYR 73 0.840 43.743 34.175 68.796 -99.200 -91.000 TYR 75 0.840 42.401 38.886 67.995 -99.200 -91.000 TRP 80 1.040 45.049 37.398 62.616 -99.200 -91.000 TRP6 80 1.020 45.904 39.526 63.204 -99.200 -91.000 HIS 83 0.900 42.062 31.086 61.957 -99.200 -91.000 HIS 97 0.900 48.517 27.954 43.076 -99.200 -91.000 PHE 103 1.000 44.860 40.948 58.797 -99.200 -91.000 TYR 115 0.840 53.940 26.940 59.206 -99.200 -91.000 PHE 132 1.000 51.422 50.558 54.275 -99.200 -91.000 TRP 142 1.040 43.768 48.774 60.489 -99.200 -91.000 TRP6 142 1.020 46.124 48.912 60.347 -99.200 -91.000 TYR 144 0.840 33.022 51.382 61.184 -99.200 -91.000 PHE 158 1.000 38.455 49.780 52.362 -99.200 -91.000 TYR 160 0.840 38.850 56.632 39.933 -99.200 -91.000 TYR 174 0.840 25.469 50.775 61.225 -99.200 -91.000 PHE 182 1.000 30.882 40.234 63.079 -99.200 -91.000 PHE 186 1.000 38.209 47.340 62.741 -99.200 -91.000 PHE 190 1.000 44.577 45.970 62.837 -99.200 -91.000 TRP 197 1.040 48.470 48.482 65.705 -99.200 -91.000 TRP6 197 1.020 49.436 47.150 67.401 -99.200 -91.000 HIS 219 0.900 48.635 49.037 45.599 -99.200 -91.000 HIS 244 0.900 47.480 44.195 35.209 -99.200 -91.000 PHE 246 1.000 43.417 45.764 37.272 -99.200 -91.000 HIS 251 0.900 42.904 47.799 49.425 -99.200 -91.000 TRP 252 1.040 37.696 46.129 48.966 -99.200 -91.000 TRP6 252 1.020 35.938 47.248 50.073 -99.200 -91.000 PHE 261 1.000 41.719 39.931 41.934 -99.200 -91.000 PHE 268 1.000 50.435 34.008 39.357 -99.200 -91.000 PHE 269 1.000 46.263 31.453 41.687 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iunA1 ALA 2 HA 0.28 0.07 0.16 -0.75 4.34 4.09 1iunA1 ALA 2 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 1iunA1 ASN 3 H -0.06 0.09 0.09 -0.55 8.53 8.11 1iunA1 ASN 3 HA -0.12 0.18 0.59 -0.75 4.76 4.65 1iunA1 ASN 3 HB2 -0.05 0.01 0.12 -0.04 2.88 2.91 1iunA1 ASN 3 HB3 -0.07 -0.13 0.20 -0.04 2.79 2.74 1iunA1 ASN 3 HD21 -0.05 0.02 0.00 -0.04 7.03 6.96 1iunA1 ASN 3 HD22 -0.04 -0.02 0.01 -0.04 7.74 7.65 1iunA1 LEU 4 H -0.12 0.07 0.09 -0.55 8.37 7.86 1iunA1 LEU 4 HA -0.24 0.29 0.54 -0.75 4.35 4.19 1iunA1 LEU 4 HB2 -0.23 -0.05 0.02 -0.04 1.64 1.34 1iunA1 LEU 4 HB3 -0.59 0.03 0.05 -0.04 1.64 1.09 1iunA1 LEU 4 HG -0.10 -0.07 0.02 -0.04 1.64 1.45 1iunA1 LEU 4 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.85 1iunA1 LEU 4 HD23 -0.12 0.03 -0.03 -0.04 0.89 0.73 1iunA1 GLU 5 H -0.16 0.10 -0.56 -0.55 8.60 7.43 1iunA1 GLU 5 HA 0.06 -0.08 0.32 -0.75 4.29 3.84 1iunA1 GLU 5 HB2 -0.02 0.23 -0.13 -0.04 2.09 2.13 1iunA1 GLU 5 HB3 0.26 -0.08 -0.05 -0.04 1.99 2.08 1iunA1 GLU 5 HG2 0.23 -0.25 -0.08 -0.04 2.34 2.19 1iunA1 GLU 5 HG3 0.12 -0.03 -0.10 -0.04 2.34 2.29 1iunA1 ILE 6 H -0.31 0.28 -0.77 -0.55 8.25 6.90 1iunA1 ILE 6 HA -0.30 -0.03 0.65 -0.75 4.18 3.74 1iunA1 ILE 6 HB -0.32 0.23 0.18 -0.04 1.89 1.94 1iunA1 ILE 6 HG12 -1.14 -0.10 -0.05 -0.04 1.49 0.16 1iunA1 ILE 6 HG13 -1.25 0.06 -0.09 -0.04 1.21 -0.12 1iunA1 ILE 6 HG23 -0.18 -0.00 -0.15 -0.04 0.93 0.55 1iunA1 ILE 6 HD13 -0.30 -0.02 0.05 -0.04 0.88 0.56 1iunA1 GLY 7 H -0.29 0.02 0.02 -0.55 8.43 7.63 1iunA1 GLY 7 HA2 -0.32 0.19 0.88 -0.51 4.01 4.25 1iunA1 GLY 7 HA3 -0.72 0.04 0.38 -0.51 4.01 3.20 1iunA1 LYS 8 H -0.62 0.65 0.39 -0.55 8.42 8.28 1iunA1 LYS 8 HA -0.21 0.16 0.79 -0.75 4.32 4.31 1iunA1 LYS 8 HB2 -1.33 0.01 0.03 -0.04 1.87 0.53 1iunA1 LYS 8 HB3 -0.30 0.03 0.06 -0.04 1.79 1.54 1iunA1 LYS 8 HG2 -0.19 0.02 0.03 -0.04 1.46 1.29 1iunA1 LYS 8 HG3 -0.33 -0.06 0.01 -0.04 1.46 1.04 1iunA1 LYS 8 HD2 -0.37 -0.03 -0.02 -0.04 1.69 1.23 1iunA1 LYS 8 HD3 -0.10 0.03 -0.01 -0.04 1.68 1.56 1iunA1 LYS 8 HE2 -0.07 -0.01 0.02 -0.04 2.99 2.89 1iunA1 LYS 8 HE3 -0.13 -0.04 0.04 -0.04 2.99 2.82 1iunA1 SER 9 H -0.01 0.21 0.20 -0.55 8.46 8.32 1iunA1 SER 9 HA 0.17 0.39 0.98 -0.75 4.49 5.27 1iunA1 SER 9 HB2 0.04 0.03 -0.10 -0.04 3.95 3.88 1iunA1 SER 9 HB3 0.04 -0.02 0.09 -0.04 3.93 4.00 1iunA1 ILE 10 H 0.19 0.51 0.28 -0.55 8.25 8.68 1iunA1 ILE 10 HA 0.09 0.12 0.69 -0.75 4.18 4.32 1iunA1 ILE 10 HB 0.21 0.06 -0.26 -0.04 1.89 1.85 1iunA1 ILE 10 HG12 -0.02 0.06 -0.24 -0.04 1.49 1.26 1iunA1 ILE 10 HG13 0.04 -0.04 0.08 -0.04 1.21 1.25 1iunA1 ILE 10 HG23 -0.23 0.01 -0.21 -0.04 0.93 0.46 1iunA1 ILE 10 HD13 -0.04 0.03 -0.15 -0.04 0.88 0.68 1iunA1 LEU 11 H 0.04 0.20 0.09 -0.55 8.37 8.15 1iunA1 LEU 11 HA 0.05 0.08 0.45 -0.75 4.35 4.17 1iunA1 LEU 11 HB2 0.03 -0.00 0.04 -0.04 1.64 1.67 1iunA1 LEU 11 HB3 0.02 0.04 0.14 -0.04 1.64 1.80 1iunA1 LEU 11 HG 0.03 -0.11 -0.31 -0.04 1.64 1.20 1iunA1 LEU 11 HD13 0.03 0.04 -0.39 -0.04 0.93 0.57 1iunA1 LEU 11 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 1iunA1 ALA 12 H 0.07 0.69 0.31 -0.55 8.40 8.93 1iunA1 ALA 12 HA 0.01 0.21 0.88 -0.75 4.34 4.68 1iunA1 ALA 12 HB3 0.03 0.01 -0.10 -0.04 1.41 1.30 1iunA1 ALA 13 H 0.03 0.25 0.11 -0.55 8.40 8.25 1iunA1 ALA 13 HA 0.04 0.06 0.33 -0.75 4.34 4.02 1iunA1 ALA 13 HB3 0.11 0.03 0.03 -0.04 1.41 1.54 1iunA1 GLY 14 H 0.04 0.06 -0.50 -0.55 8.43 7.48 1iunA1 GLY 14 HA2 0.03 -0.02 0.23 -0.51 4.01 3.73 1iunA1 GLY 14 HA3 0.03 0.14 0.51 -0.51 4.01 4.18 1iunA1 VAL 15 H 0.05 0.78 -0.25 -0.55 8.24 8.26 1iunA1 VAL 15 HA -0.01 0.16 1.05 -0.75 4.13 4.59 1iunA1 VAL 15 HB -0.13 -0.01 -0.05 -0.04 2.12 1.89 1iunA1 VAL 15 HG13 -0.17 0.02 0.00 -0.04 0.97 0.78 1iunA1 VAL 15 HG23 -0.10 -0.03 -0.24 -0.04 0.95 0.54 1iunA1 LEU 16 H 0.02 0.14 0.13 -0.55 8.37 8.10 1iunA1 LEU 16 HA 0.06 0.06 0.40 -0.75 4.35 4.12 1iunA1 LEU 16 HB2 0.03 -0.01 0.17 -0.04 1.64 1.79 1iunA1 LEU 16 HB3 0.06 -0.02 0.11 -0.04 1.64 1.74 1iunA1 LEU 16 HG 0.04 0.01 -0.04 -0.04 1.64 1.61 1iunA1 LEU 16 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 1iunA1 LEU 16 HD23 0.07 0.01 -0.22 -0.04 0.89 0.71 1iunA1 THR 17 H 0.12 0.69 0.44 -0.55 8.28 8.98 1iunA1 THR 17 HA 0.19 0.07 1.09 -0.75 4.39 4.99 1iunA1 THR 17 HB 0.10 0.01 0.11 -0.04 4.32 4.51 1iunA1 THR 17 HG23 0.23 0.03 -0.04 -0.04 1.22 1.40 1iunA1 ASN 18 H 0.22 0.06 0.21 -0.55 8.53 8.49 1iunA1 ASN 18 HA 0.15 0.42 0.86 -0.75 4.76 5.44 1iunA1 ASN 18 HB2 0.19 0.19 -0.08 -0.04 2.88 3.14 1iunA1 ASN 18 HB3 0.26 -0.25 0.03 -0.04 2.79 2.79 1iunA1 ASN 18 HD21 0.10 0.38 0.19 -0.04 7.03 7.66 1iunA1 ASN 18 HD22 0.34 -0.31 0.04 -0.04 7.74 7.77 1iunA1 TYR 19 H -0.07 0.64 0.34 -0.55 8.29 8.65 1iunA1 TYR 19 HA 0.16 0.10 0.74 -0.75 4.56 4.81 1iunA1 TYR 19 HB2 0.08 -0.02 -0.16 -0.04 3.06 2.92 1iunA1 TYR 19 HB3 0.07 -0.00 -0.41 -0.04 2.98 2.60 1iunA1 TYR 19 HD2 0.03 0.14 -0.38 -0.04 7.15 6.90 1iunA1 TYR 19 HE2 0.00 0.01 -0.40 -0.04 6.85 6.43 1iunA1 HIS 20 H 0.38 0.39 0.09 -0.55 8.41 8.72 1iunA1 HIS 20 HA -0.11 0.12 0.97 -0.75 4.63 4.86 1iunA1 HIS 20 HB2 0.16 -0.05 0.14 -0.04 3.26 3.47 1iunA1 HIS 20 HB3 0.10 0.04 -0.01 -0.04 3.20 3.29 1iunA1 HIS 20 HD2 0.00 0.02 -0.07 -0.04 6.97 6.88 1iunA1 HIS 20 HE1 0.13 0.13 -0.09 -0.04 7.75 7.88 1iunA1 ASP 21 H -0.01 0.19 0.07 -0.55 8.40 8.10 1iunA1 ASP 21 HA 0.14 0.35 0.89 -0.75 4.63 5.26 1iunA1 ASP 21 HB2 0.28 -0.07 -0.18 -0.04 2.71 2.70 1iunA1 ASP 21 HB3 0.05 -0.03 0.16 -0.04 2.70 2.84 1iunA1 VAL 22 H 0.09 0.62 0.23 -0.55 8.24 8.63 1iunA1 VAL 22 HA 0.04 0.17 1.03 -0.75 4.13 4.62 1iunA1 VAL 22 HB 0.07 -0.02 0.01 -0.04 2.12 2.14 1iunA1 VAL 22 HG13 0.04 0.01 0.01 -0.04 0.97 0.99 1iunA1 VAL 22 HG23 0.11 -0.01 -0.21 -0.04 0.95 0.80 1iunA1 GLY 23 H 0.02 0.04 0.15 -0.55 8.43 8.09 1iunA1 GLY 23 HA2 0.01 0.05 0.42 -0.51 4.01 3.98 1iunA1 GLY 23 HA3 0.03 0.42 0.82 -0.51 4.01 4.77 1iunA1 GLU 24 H 0.01 0.30 0.00 -0.55 8.60 8.36 1iunA1 GLU 24 HA 0.02 0.18 0.72 -0.75 4.29 4.45 1iunA1 GLU 24 HB2 0.00 -0.01 0.01 -0.04 2.09 2.05 1iunA1 GLU 24 HB3 0.01 0.01 -0.11 -0.04 1.99 1.85 1iunA1 GLU 24 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.29 1iunA1 GLU 24 HG3 -0.00 0.04 -0.13 -0.04 2.34 2.20 1iunA1 GLY 25 H 0.01 0.18 0.07 -0.55 8.43 8.14 1iunA1 GLY 25 HA2 -0.00 -0.01 0.27 -0.51 4.01 3.76 1iunA1 GLY 25 HA3 -0.00 0.25 0.94 -0.51 4.01 4.69 1iunA1 GLN 26 H 0.04 0.21 0.19 -0.55 8.47 8.36 1iunA1 GLN 26 HA -0.01 0.11 0.55 -0.75 4.36 4.26 1iunA1 GLN 26 HB2 0.06 -0.01 0.15 -0.04 2.15 2.31 1iunA1 GLN 26 HB3 0.33 0.02 0.19 -0.04 2.02 2.51 1iunA1 GLN 26 HG2 0.07 -0.03 -0.01 -0.04 2.40 2.39 1iunA1 GLN 26 HG3 -0.08 0.06 -0.32 -0.04 2.39 2.02 1iunA1 GLN 26 HE21 -0.34 0.00 -0.04 -0.04 6.97 6.55 1iunA1 GLN 26 HE22 -0.46 0.35 0.15 -0.04 7.69 7.69 1iunA1 PRO 27 HA -0.02 0.26 0.62 -0.51 4.44 4.79 1iunA1 PRO 27 HB2 -0.11 -0.01 0.11 -0.04 2.28 2.24 1iunA1 PRO 27 HB3 -0.05 0.01 0.06 -0.04 2.02 1.99 1iunA1 PRO 27 HG2 -0.06 0.02 0.15 -0.04 2.03 2.10 1iunA1 PRO 27 HG3 -0.03 0.08 0.10 -0.04 2.03 2.14 1iunA1 PRO 27 HD2 -0.12 0.16 0.35 -0.04 3.68 4.03 1iunA1 PRO 27 HD3 -0.04 0.13 0.39 -0.04 3.65 4.09 1iunA1 VAL 28 H -0.05 0.60 0.27 -0.55 8.24 8.51 1iunA1 VAL 28 HA -0.20 0.13 0.85 -0.75 4.13 4.16 1iunA1 VAL 28 HB -0.09 -0.05 -0.08 -0.04 2.12 1.85 1iunA1 VAL 28 HG13 -0.16 -0.03 -0.31 -0.04 0.97 0.43 1iunA1 VAL 28 HG23 -0.42 0.02 -0.33 -0.04 0.95 0.18 1iunA1 ILE 29 H -0.11 0.84 0.30 -0.55 8.25 8.73 1iunA1 ILE 29 HA -0.08 0.28 1.11 -0.75 4.18 4.74 1iunA1 ILE 29 HB -0.07 0.01 0.10 -0.04 1.89 1.89 1iunA1 ILE 29 HG12 -0.06 0.01 -0.06 -0.04 1.49 1.34 1iunA1 ILE 29 HG13 -0.08 -0.08 -0.23 -0.04 1.21 0.78 1iunA1 ILE 29 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.67 1iunA1 ILE 29 HD13 -0.07 0.01 -0.13 -0.04 0.88 0.65 1iunA1 LEU 30 H -0.15 0.65 0.37 -0.55 8.37 8.69 1iunA1 LEU 30 HA -0.42 0.25 0.99 -0.75 4.35 4.41 1iunA1 LEU 30 HB2 -0.48 0.00 0.11 -0.04 1.64 1.23 1iunA1 LEU 30 HB3 -1.76 -0.08 -0.09 -0.04 1.64 -0.32 1iunA1 LEU 30 HG -1.55 -0.06 -0.12 -0.04 1.64 -0.13 1iunA1 LEU 30 HD13 -0.31 0.03 -0.38 -0.04 0.93 0.24 1iunA1 LEU 30 HD23 -0.32 -0.01 -0.16 -0.04 0.89 0.36 1iunA1 ILE 31 H -0.01 0.70 0.34 -0.55 8.25 8.73 1iunA1 ILE 31 HA 0.00 0.19 1.00 -0.75 4.18 4.62 1iunA1 ILE 31 HB 0.04 -0.19 0.22 -0.04 1.89 1.92 1iunA1 ILE 31 HG12 -0.03 0.08 -0.14 -0.04 1.49 1.37 1iunA1 ILE 31 HG13 -0.04 0.01 -0.09 -0.04 1.21 1.05 1iunA1 ILE 31 HG23 -0.16 0.05 -0.02 -0.04 0.93 0.76 1iunA1 ILE 31 HD13 -0.05 0.04 -0.30 -0.04 0.88 0.53 1iunA1 HIS 32 H 0.04 0.20 0.12 -0.55 8.41 8.22 1iunA1 HIS 32 HA 0.29 -0.01 0.38 -0.75 4.63 4.53 1iunA1 HIS 32 HB2 0.01 -0.08 -0.02 -0.04 3.26 3.12 1iunA1 HIS 32 HB3 0.21 0.02 -0.06 -0.04 3.20 3.33 1iunA1 HIS 32 HD2 0.22 0.08 0.10 -0.04 6.97 7.33 1iunA1 HIS 32 HE1 -0.60 0.11 -0.09 -0.04 7.75 7.12 1iunA1 GLY 33 H 0.17 0.01 0.11 -0.55 8.43 8.18 1iunA1 GLY 33 HA2 0.32 0.10 0.56 -0.51 4.01 4.49 1iunA1 GLY 33 HA3 0.25 -0.06 0.36 -0.51 4.01 4.05 1iunA1 SER 34 H 0.16 0.06 0.03 -0.55 8.46 8.16 1iunA1 SER 34 HA -0.19 0.30 0.90 -0.75 4.49 4.74 1iunA1 SER 34 HB2 -0.04 0.15 0.05 -0.04 3.95 4.06 1iunA1 SER 34 HB3 -1.44 0.00 -0.14 -0.04 3.93 2.31 1iunA1 GLY 35 H 0.07 0.12 -0.08 -0.55 8.43 8.00 1iunA1 GLY 35 HA2 0.18 0.28 0.83 -0.51 4.01 4.78 1iunA1 GLY 35 HA3 0.02 -0.04 0.24 -0.51 4.01 3.72 1iunA1 PRO 36 HA -0.94 0.12 0.46 -0.51 4.44 3.57 1iunA1 PRO 36 HB2 -0.74 -0.00 -0.04 -0.04 2.28 1.45 1iunA1 PRO 36 HB3 -0.71 0.14 0.05 -0.04 2.02 1.46 1iunA1 PRO 36 HG2 -0.68 -0.04 0.05 -0.04 2.03 1.32 1iunA1 PRO 36 HG3 -1.06 0.06 0.05 -0.04 2.03 1.03 1iunA1 PRO 36 HD2 -0.18 -0.04 0.19 -0.04 3.68 3.61 1iunA1 PRO 36 HD3 -0.20 0.38 0.17 -0.04 3.65 3.96 1iunA1 GLY 37 H -0.13 0.23 0.13 -0.55 8.43 8.11 1iunA1 GLY 37 HA2 0.11 0.14 0.15 -0.51 4.01 3.90 1iunA1 GLY 37 HA3 -0.10 0.02 0.28 -0.51 4.01 3.70 1iunA1 VAL 38 H -0.09 0.31 -0.72 -0.55 8.24 7.18 1iunA1 VAL 38 HA -0.08 -0.06 0.21 -0.75 4.13 3.44 1iunA1 VAL 38 HB -0.04 -0.14 -0.06 -0.04 2.12 1.84 1iunA1 VAL 38 HG13 -0.02 0.06 -0.14 -0.04 0.97 0.84 1iunA1 VAL 38 HG23 -0.17 -0.01 -0.16 -0.04 0.95 0.56 1iunA1 SER 39 H -0.12 0.17 0.16 -0.55 8.46 8.11 1iunA1 SER 39 HA -0.08 0.12 0.43 -0.75 4.49 4.21 1iunA1 SER 39 HB2 0.30 -0.03 0.14 -0.04 3.95 4.33 1iunA1 SER 39 HB3 0.21 0.39 -0.18 -0.04 3.93 4.30 1iunA1 ALA 40 H 0.34 0.22 0.09 -0.55 8.40 8.50 1iunA1 ALA 40 HA 0.53 0.02 0.37 -0.75 4.34 4.51 1iunA1 ALA 40 HB3 0.44 0.11 -0.18 -0.04 1.41 1.74 1iunA1 TYR 41 H 0.28 0.19 -0.15 -0.55 8.29 8.06 1iunA1 TYR 41 HA -0.11 0.07 0.31 -0.75 4.56 4.08 1iunA1 TYR 41 HB2 -0.15 0.15 0.05 -0.04 3.06 3.07 1iunA1 TYR 41 HB3 -0.02 -0.02 -0.07 -0.04 2.98 2.83 1iunA1 TYR 41 HD2 -0.49 -0.03 -0.20 -0.04 7.15 6.39 1iunA1 TYR 41 HE2 -0.06 -0.01 -0.08 -0.04 6.85 6.66 1iunA1 ALA 42 H 0.06 0.10 -0.26 -0.55 8.40 7.76 1iunA1 ALA 42 HA -0.15 0.07 0.36 -0.75 4.34 3.87 1iunA1 ALA 42 HB3 -0.11 0.01 0.03 -0.04 1.41 1.29 1iunA1 ASN 43 H -0.26 0.46 -0.29 -0.55 8.53 7.90 1iunA1 ASN 43 HA -0.76 0.08 0.61 -0.75 4.76 3.94 1iunA1 ASN 43 HB2 -0.45 0.19 0.13 -0.04 2.88 2.71 1iunA1 ASN 43 HB3 -1.68 0.00 -0.07 -0.04 2.79 1.00 1iunA1 ASN 43 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.93 1iunA1 ASN 43 HD22 -0.60 0.10 -0.18 -0.04 7.74 7.03 1iunA1 TRP 44 H -0.22 0.41 -0.10 -0.55 7.97 7.51 1iunA1 TRP 44 HA -0.20 0.16 1.05 -0.75 4.62 4.88 1iunA1 TRP 44 HB2 -0.12 0.13 -0.01 -0.04 3.23 3.18 1iunA1 TRP 44 HB3 -0.07 -0.12 0.11 -0.04 3.23 3.10 1iunA1 TRP 44 HD1 0.04 0.14 0.02 -0.04 7.22 7.38 1iunA1 TRP 44 HE1 0.08 -0.05 -0.53 -0.04 10.20 9.67 1iunA1 TRP 44 HE3 -0.06 -0.07 -0.05 -0.04 7.59 7.38 1iunA1 TRP 44 HZ2 0.08 0.14 -0.23 -0.04 7.44 7.38 1iunA1 TRP 44 HZ3 -0.08 -0.04 -0.13 -0.04 7.13 6.85 1iunA1 TRP 44 HH2 0.09 -0.03 -0.27 -0.04 7.19 6.94 1iunA1 ARG 45 H -0.40 0.51 -0.03 -0.55 8.46 7.99 1iunA1 ARG 45 HA -0.63 0.05 0.30 -0.75 4.34 3.30 1iunA1 ARG 45 HB2 -0.49 -0.01 0.05 -0.04 1.90 1.41 1iunA1 ARG 45 HB3 -1.25 0.10 0.08 -0.04 1.80 0.69 1iunA1 ARG 45 HG2 -0.33 0.08 -0.01 -0.04 1.67 1.37 1iunA1 ARG 45 HG3 -0.23 -0.03 -0.21 -0.04 1.67 1.17 1iunA1 ARG 45 HD2 -0.07 -0.02 -0.07 -0.04 3.22 3.02 1iunA1 ARG 45 HD3 -0.09 -0.01 -0.08 -0.04 3.22 3.00 1iunA1 LEU 46 H -0.15 0.03 -0.51 -0.55 8.37 7.19 1iunA1 LEU 46 HA -0.06 0.20 0.74 -0.75 4.35 4.47 1iunA1 LEU 46 HB2 -0.10 0.01 -0.02 -0.04 1.64 1.49 1iunA1 LEU 46 HB3 -0.05 0.01 0.03 -0.04 1.64 1.59 1iunA1 LEU 46 HG -0.16 -0.04 -0.10 -0.04 1.64 1.30 1iunA1 LEU 46 HD13 -0.12 -0.01 0.02 -0.04 0.93 0.78 1iunA1 LEU 46 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.74 1iunA1 THR 47 H 0.07 0.12 -0.13 -0.55 8.28 7.80 1iunA1 THR 47 HA 0.15 0.11 0.58 -0.75 4.39 4.47 1iunA1 THR 47 HB 0.34 0.04 0.09 -0.04 4.32 4.75 1iunA1 THR 47 HG23 0.29 -0.00 -0.15 -0.04 1.22 1.32 1iunA1 ILE 48 H 0.07 0.52 0.02 -0.55 8.25 8.31 1iunA1 ILE 48 HA 0.04 -0.00 0.23 -0.75 4.18 3.70 1iunA1 ILE 48 HB 0.00 0.09 -0.03 -0.04 1.89 1.92 1iunA1 ILE 48 HG12 0.03 -0.02 -0.08 -0.04 1.49 1.38 1iunA1 ILE 48 HG13 0.06 0.15 -0.02 -0.04 1.21 1.36 1iunA1 ILE 48 HG23 0.07 -0.00 -0.20 -0.04 0.93 0.76 1iunA1 ILE 48 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 1iunA1 PRO 49 HA 0.01 0.04 0.35 -0.51 4.44 4.33 1iunA1 PRO 49 HB2 0.01 0.05 -0.03 -0.04 2.28 2.27 1iunA1 PRO 49 HB3 0.00 0.00 0.01 -0.04 2.02 2.00 1iunA1 PRO 49 HG2 -0.00 0.09 0.03 -0.04 2.03 2.10 1iunA1 PRO 49 HG3 0.02 -0.01 -0.00 -0.04 2.03 2.00 1iunA1 PRO 49 HD2 0.01 0.15 -0.82 -0.04 3.68 2.98 1iunA1 PRO 49 HD3 -0.01 0.08 -0.17 -0.04 3.65 3.51 1iunA1 ALA 50 H 0.05 0.30 -0.23 -0.55 8.40 7.98 1iunA1 ALA 50 HA 0.02 0.02 0.36 -0.75 4.34 3.98 1iunA1 ALA 50 HB3 0.09 0.02 0.09 -0.04 1.41 1.57 1iunA1 LEU 51 H 0.09 0.34 -0.27 -0.55 8.37 7.98 1iunA1 LEU 51 HA 0.28 0.12 0.61 -0.75 4.35 4.62 1iunA1 LEU 51 HB2 0.10 0.05 -0.04 -0.04 1.64 1.71 1iunA1 LEU 51 HB3 0.20 0.01 -0.13 -0.04 1.64 1.67 1iunA1 LEU 51 HG 0.13 -0.00 -0.14 -0.04 1.64 1.58 1iunA1 LEU 51 HD13 0.06 -0.02 -0.21 -0.04 0.93 0.72 1iunA1 LEU 51 HD23 0.18 0.01 -0.19 -0.04 0.89 0.85 1iunA1 SER 52 H 0.05 0.59 0.01 -0.55 8.46 8.56 1iunA1 SER 52 HA 0.07 0.54 0.54 -0.75 4.49 4.88 1iunA1 SER 52 HB2 0.02 -0.11 -0.05 -0.04 3.95 3.76 1iunA1 SER 52 HB3 0.04 -0.01 -0.01 -0.04 3.93 3.91 1iunA1 LYS 53 H -0.16 0.22 -0.68 -0.55 8.42 7.24 1iunA1 LYS 53 HA -0.27 0.02 0.49 -0.75 4.32 3.81 1iunA1 LYS 53 HB2 -0.97 0.12 0.02 -0.04 1.87 0.99 1iunA1 LYS 53 HB3 -0.96 -0.06 0.04 -0.04 1.79 0.78 1iunA1 LYS 53 HG2 -0.21 -0.08 0.01 -0.04 1.46 1.14 1iunA1 LYS 53 HG3 -0.19 0.27 0.03 -0.04 1.46 1.53 1iunA1 LYS 53 HD2 -0.21 0.06 0.02 -0.04 1.69 1.52 1iunA1 LYS 53 HD3 -0.23 -0.05 0.00 -0.04 1.68 1.36 1iunA1 LYS 53 HE2 -0.04 -0.06 -0.03 -0.04 2.99 2.82 1iunA1 LYS 53 HE3 -0.07 -0.04 -0.03 -0.04 2.99 2.80 1iunA1 PHE 54 H -0.11 0.35 -0.15 -0.55 8.34 7.88 1iunA1 PHE 54 HA -0.18 0.16 0.88 -0.75 4.62 4.72 1iunA1 PHE 54 HB2 -0.42 0.03 -0.02 -0.04 3.15 2.70 1iunA1 PHE 54 HB3 -0.47 -0.03 0.12 -0.04 3.06 2.64 1iunA1 PHE 54 HD2 0.01 0.05 -0.01 -0.04 7.28 7.29 1iunA1 PHE 54 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.29 1iunA1 PHE 54 HZ 0.01 -0.06 -0.04 -0.04 7.32 7.19 1iunA1 TYR 55 H 0.11 0.30 0.26 -0.55 8.29 8.41 1iunA1 TYR 55 HA 0.05 0.16 0.76 -0.75 4.56 4.79 1iunA1 TYR 55 HB2 0.07 -0.11 -0.24 -0.04 3.06 2.74 1iunA1 TYR 55 HB3 0.02 0.20 -0.08 -0.04 2.98 3.07 1iunA1 TYR 55 HD2 0.12 0.04 -0.04 -0.04 7.15 7.24 1iunA1 TYR 55 HE2 0.18 -0.02 -0.07 -0.04 6.85 6.90 1iunA1 ARG 56 H 0.14 0.55 -0.26 -0.55 8.46 8.34 1iunA1 ARG 56 HA 0.06 0.20 0.41 -0.75 4.34 4.26 1iunA1 ARG 56 HB2 0.04 -0.16 -0.43 -0.04 1.90 1.30 1iunA1 ARG 56 HB3 0.04 0.02 -0.27 -0.04 1.80 1.54 1iunA1 ARG 56 HG2 0.04 -0.08 -0.43 -0.04 1.67 1.15 1iunA1 ARG 56 HG3 0.04 0.17 -0.26 -0.04 1.67 1.58 1iunA1 ARG 56 HD2 0.02 -0.05 -0.07 -0.04 3.22 3.09 1iunA1 ARG 56 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.08 1iunA1 VAL 57 H 0.07 0.68 0.23 -0.55 8.24 8.67 1iunA1 VAL 57 HA 0.01 0.23 0.70 -0.75 4.13 4.31 1iunA1 VAL 57 HB 0.06 -0.08 0.11 -0.04 2.12 2.16 1iunA1 VAL 57 HG13 -0.02 -0.04 -0.23 -0.04 0.97 0.64 1iunA1 VAL 57 HG23 0.07 0.05 -0.19 -0.04 0.95 0.84 1iunA1 ILE 58 H -0.02 0.80 0.39 -0.55 8.25 8.87 1iunA1 ILE 58 HA 0.13 0.37 1.07 -0.75 4.18 5.00 1iunA1 ILE 58 HB -0.02 -0.07 0.15 -0.04 1.89 1.92 1iunA1 ILE 58 HG12 0.00 0.08 -0.18 -0.04 1.49 1.35 1iunA1 ILE 58 HG13 -0.01 0.01 -0.11 -0.04 1.21 1.05 1iunA1 ILE 58 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 1iunA1 ILE 58 HD13 0.08 0.03 -0.23 -0.04 0.88 0.72 1iunA1 ALA 59 H 0.21 0.53 0.20 -0.55 8.40 8.80 1iunA1 ALA 59 HA 0.06 0.33 1.12 -0.75 4.34 5.10 1iunA1 ALA 59 HB3 0.16 -0.04 0.03 -0.04 1.41 1.52 1iunA1 PRO 60 HA 0.34 0.12 0.93 -0.51 4.44 5.32 1iunA1 PRO 60 HB2 0.08 0.05 -0.04 -0.04 2.28 2.33 1iunA1 PRO 60 HB3 0.07 0.04 -0.04 -0.04 2.02 2.04 1iunA1 PRO 60 HG2 0.03 -0.05 -0.10 -0.04 2.03 1.87 1iunA1 PRO 60 HG3 -0.05 0.07 -0.06 -0.04 2.03 1.96 1iunA1 PRO 60 HD2 0.05 0.41 0.33 -0.04 3.68 4.43 1iunA1 PRO 60 HD3 0.05 0.18 -0.20 -0.04 3.65 3.65 1iunA1 ASP 61 H 0.31 0.59 0.32 -0.55 8.40 9.08 1iunA1 ASP 61 HA 0.60 0.03 0.89 -0.75 4.63 5.39 1iunA1 ASP 61 HB2 0.32 0.04 0.30 -0.04 2.71 3.34 1iunA1 ASP 61 HB3 0.34 -0.17 0.19 -0.04 2.70 3.01 1iunA1 MET 62 H 0.66 0.12 0.06 -0.55 8.47 8.76 1iunA1 MET 62 HA 0.54 0.04 0.35 -0.75 4.52 4.70 1iunA1 MET 62 HB2 0.28 0.03 -0.03 -0.04 2.15 2.39 1iunA1 MET 62 HB3 0.45 0.06 -0.03 -0.04 2.03 2.47 1iunA1 MET 62 HG2 -0.48 -0.05 0.03 -0.04 2.63 2.08 1iunA1 MET 62 HG3 -0.11 0.04 -0.04 -0.04 2.56 2.41 1iunA1 MET 62 HE3 0.39 -0.01 0.02 -0.04 2.10 2.46 1iunA1 VAL 63 H 0.50 0.07 0.11 -0.55 8.24 8.38 1iunA1 VAL 63 HA -0.03 0.03 0.32 -0.75 4.13 3.70 1iunA1 VAL 63 HB 0.14 -0.03 0.03 -0.04 2.12 2.22 1iunA1 VAL 63 HG13 -0.94 0.02 -0.11 -0.04 0.97 -0.09 1iunA1 VAL 63 HG23 -0.66 -0.00 0.05 -0.04 0.95 0.30 1iunA1 GLY 64 H 0.04 0.24 0.09 -0.55 8.43 8.25 1iunA1 GLY 64 HA2 -0.10 0.06 0.26 -0.51 4.01 3.73 1iunA1 GLY 64 HA3 -0.05 0.04 0.45 -0.51 4.01 3.94 1iunA1 PHE 65 H 0.10 -0.09 -0.04 -0.55 8.34 7.76 1iunA1 PHE 65 HA -0.16 0.19 0.80 -0.75 4.62 4.70 1iunA1 PHE 65 HB2 0.20 0.13 -0.10 -0.04 3.15 3.34 1iunA1 PHE 65 HB3 -0.13 -0.09 -0.18 -0.04 3.06 2.61 1iunA1 PHE 65 HD2 0.12 0.05 -0.30 -0.04 7.28 7.10 1iunA1 PHE 65 HE2 0.11 -0.07 -0.12 -0.04 7.38 7.26 1iunA1 PHE 65 HZ -0.29 -0.05 -0.07 -0.04 7.32 6.87 1iunA1 GLY 66 H 0.18 -0.01 0.03 -0.55 8.43 8.09 1iunA1 GLY 66 HA2 0.05 0.41 0.86 -0.51 4.01 4.83 1iunA1 GLY 66 HA3 0.24 -0.20 0.51 -0.51 4.01 4.04 1iunA1 PHE 67 H 0.48 0.09 0.13 -0.55 8.34 8.48 1iunA1 PHE 67 HA 0.11 0.30 0.74 -0.75 4.62 5.01 1iunA1 PHE 67 HB2 0.11 -0.06 0.08 -0.04 3.15 3.25 1iunA1 PHE 67 HB3 0.11 0.03 0.16 -0.04 3.06 3.31 1iunA1 PHE 67 HD2 0.16 -0.08 -0.04 -0.04 7.28 7.28 1iunA1 PHE 67 HE2 0.09 -0.03 -0.06 -0.04 7.38 7.34 1iunA1 PHE 67 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.22 1iunA1 THR 68 H 0.12 -0.05 -0.32 -0.55 8.28 7.47 1iunA1 THR 68 HA 0.14 0.10 0.77 -0.75 4.39 4.65 1iunA1 THR 68 HB 0.18 -0.12 0.01 -0.04 4.32 4.35 1iunA1 THR 68 HG23 0.08 0.12 -0.08 -0.04 1.22 1.30 1iunA1 ASP 69 H 0.05 0.49 0.27 -0.55 8.40 8.67 1iunA1 ASP 69 HA 0.00 0.06 0.30 -0.75 4.63 4.24 1iunA1 ASP 69 HB2 -0.01 -0.06 0.16 -0.04 2.71 2.76 1iunA1 ASP 69 HB3 -0.02 -0.02 -0.03 -0.04 2.70 2.58 1iunA1 ARG 70 H -0.03 0.16 0.03 -0.55 8.46 8.06 1iunA1 ARG 70 HA -0.07 0.15 0.86 -0.75 4.34 4.53 1iunA1 ARG 70 HB2 -0.03 -0.04 0.18 -0.04 1.90 1.98 1iunA1 ARG 70 HB3 0.01 0.06 0.08 -0.04 1.80 1.90 1iunA1 ARG 70 HG2 -0.10 0.07 -0.27 -0.04 1.67 1.34 1iunA1 ARG 70 HG3 -0.09 -0.00 -0.06 -0.04 1.67 1.47 1iunA1 ARG 70 HD2 -0.10 -0.03 0.04 -0.04 3.22 3.09 1iunA1 ARG 70 HD3 -0.16 -0.02 -0.00 -0.04 3.22 2.99 1iunA1 PRO 71 HA -0.02 -0.02 0.39 -0.51 4.44 4.28 1iunA1 PRO 71 HB2 0.11 -0.09 0.05 -0.04 2.28 2.31 1iunA1 PRO 71 HB3 0.05 0.04 0.05 -0.04 2.02 2.12 1iunA1 PRO 71 HG2 -0.31 0.06 -0.01 -0.04 2.03 1.73 1iunA1 PRO 71 HG3 -0.10 0.03 -0.00 -0.04 2.03 1.92 1iunA1 PRO 71 HD2 -0.36 0.12 0.07 -0.04 3.68 3.48 1iunA1 PRO 71 HD3 -0.21 0.32 -0.30 -0.04 3.65 3.42 1iunA1 GLU 72 H -0.01 0.09 0.17 -0.55 8.60 8.31 1iunA1 GLU 72 HA -0.01 0.14 0.39 -0.75 4.29 4.06 1iunA1 GLU 72 HB2 -0.01 0.00 0.16 -0.04 2.09 2.20 1iunA1 GLU 72 HB3 -0.01 -0.06 0.11 -0.04 1.99 1.99 1iunA1 GLU 72 HG2 -0.02 0.02 -0.21 -0.04 2.34 2.10 1iunA1 GLU 72 HG3 -0.01 0.03 0.08 -0.04 2.34 2.41 1iunA1 ASN 73 H -0.02 -0.04 -0.33 -0.55 8.53 7.59 1iunA1 ASN 73 HA -0.05 0.28 0.79 -0.75 4.76 5.03 1iunA1 ASN 73 HB2 -0.07 0.02 0.13 -0.04 2.88 2.92 1iunA1 ASN 73 HB3 -0.04 0.04 -0.10 -0.04 2.79 2.65 1iunA1 ASN 73 HD21 -0.05 -0.02 -0.06 -0.04 7.03 6.86 1iunA1 ASN 73 HD22 -0.07 0.03 -0.03 -0.04 7.74 7.63 1iunA1 TYR 74 H -0.01 0.34 -0.23 -0.55 8.29 7.85 1iunA1 TYR 74 HA -0.28 -0.06 0.25 -0.75 4.56 3.72 1iunA1 TYR 74 HB2 -0.29 -0.02 0.05 -0.04 3.06 2.76 1iunA1 TYR 74 HB3 -0.79 0.07 -0.06 -0.04 2.98 2.15 1iunA1 TYR 74 HD2 -1.09 -0.02 -0.19 -0.04 7.15 5.80 1iunA1 TYR 74 HE2 -0.35 -0.01 -0.10 -0.04 6.85 6.34 1iunA1 ASN 75 H -0.97 0.08 0.09 -0.55 8.53 7.19 1iunA1 ASN 75 HA -0.36 0.21 0.80 -0.75 4.76 4.66 1iunA1 ASN 75 HB2 -0.29 0.07 0.07 -0.04 2.88 2.70 1iunA1 ASN 75 HB3 -0.44 -0.08 0.19 -0.04 2.79 2.42 1iunA1 ASN 75 HD21 -0.11 -0.02 -0.02 -0.04 7.03 6.84 1iunA1 ASN 75 HD22 -0.14 0.02 0.01 -0.04 7.74 7.58 1iunA1 TYR 76 H -0.38 0.30 0.03 -0.55 8.29 7.69 1iunA1 TYR 76 HA -0.63 -0.04 0.44 -0.75 4.56 3.58 1iunA1 TYR 76 HB2 -0.42 0.07 0.13 -0.04 3.06 2.80 1iunA1 TYR 76 HB3 -0.88 -0.01 -0.03 -0.04 2.98 2.02 1iunA1 TYR 76 HD2 -0.28 -0.00 -0.03 -0.04 7.15 6.79 1iunA1 TYR 76 HE2 -0.11 0.02 -0.21 -0.04 6.85 6.51 1iunA1 SER 77 H -0.77 0.20 0.28 -0.55 8.46 7.63 1iunA1 SER 77 HA -0.06 0.20 0.51 -0.75 4.49 4.39 1iunA1 SER 77 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 1iunA1 SER 77 HB3 -0.13 0.22 -0.26 -0.04 3.93 3.72 1iunA1 LYS 78 H 0.25 0.28 0.13 -0.55 8.42 8.53 1iunA1 LYS 78 HA 0.59 0.07 0.39 -0.75 4.32 4.62 1iunA1 LYS 78 HB2 0.29 0.16 0.14 -0.04 1.87 2.42 1iunA1 LYS 78 HB3 0.19 -0.04 0.17 -0.04 1.79 2.07 1iunA1 LYS 78 HG2 0.18 -0.06 -0.20 -0.04 1.46 1.34 1iunA1 LYS 78 HG3 0.20 -0.05 0.01 -0.04 1.46 1.59 1iunA1 LYS 78 HD2 0.13 -0.01 -0.04 -0.04 1.69 1.72 1iunA1 LYS 78 HD3 0.17 0.17 0.05 -0.04 1.68 2.02 1iunA1 LYS 78 HE2 0.14 -0.06 0.04 -0.04 2.99 3.07 1iunA1 LYS 78 HE3 0.12 -0.09 -0.03 -0.04 2.99 2.95 1iunA1 ASP 79 H 0.12 0.14 -0.06 -0.55 8.40 8.05 1iunA1 ASP 79 HA 0.13 0.10 0.34 -0.75 4.63 4.46 1iunA1 ASP 79 HB2 0.03 -0.02 0.05 -0.04 2.71 2.72 1iunA1 ASP 79 HB3 0.06 0.05 -0.00 -0.04 2.70 2.77 1iunA1 SER 80 H -0.03 0.07 -0.35 -0.55 8.46 7.61 1iunA1 SER 80 HA 0.01 0.07 0.41 -0.75 4.49 4.22 1iunA1 SER 80 HB2 -0.34 -0.12 0.25 -0.04 3.95 3.71 1iunA1 SER 80 HB3 -0.09 0.00 -0.00 -0.04 3.93 3.80 1iunA1 TRP 81 H 0.21 0.60 0.02 -0.55 7.97 8.26 1iunA1 TRP 81 HA 0.27 -0.01 0.46 -0.75 4.62 4.58 1iunA1 TRP 81 HB2 0.16 0.13 0.16 -0.04 3.23 3.64 1iunA1 TRP 81 HB3 0.15 -0.04 0.00 -0.04 3.23 3.29 1iunA1 TRP 81 HD1 0.39 -0.16 0.01 -0.04 7.22 7.42 1iunA1 TRP 81 HE1 0.59 0.38 -0.10 -0.04 10.20 11.02 1iunA1 TRP 81 HE3 0.26 -0.02 -0.37 -0.04 7.59 7.42 1iunA1 TRP 81 HZ2 0.10 0.12 -0.08 -0.04 7.44 7.54 1iunA1 TRP 81 HZ3 0.30 -0.02 -0.21 -0.04 7.13 7.16 1iunA1 TRP 81 HH2 -0.10 0.08 -0.12 -0.04 7.19 7.01 1iunA1 VAL 82 H 0.27 0.61 -0.18 -0.55 8.24 8.39 1iunA1 VAL 82 HA 0.12 0.03 0.48 -0.75 4.13 4.02 1iunA1 VAL 82 HB 0.16 0.07 0.06 -0.04 2.12 2.37 1iunA1 VAL 82 HG13 0.10 -0.00 -0.07 -0.04 0.97 0.95 1iunA1 VAL 82 HG23 0.15 0.07 -0.05 -0.04 0.95 1.09 1iunA1 ASP 83 H 0.15 0.58 -0.14 -0.55 8.40 8.44 1iunA1 ASP 83 HA 0.02 0.03 0.45 -0.75 4.63 4.37 1iunA1 ASP 83 HB2 0.10 0.13 0.24 -0.04 2.71 3.14 1iunA1 ASP 83 HB3 0.08 -0.06 0.04 -0.04 2.70 2.72 1iunA1 HIS 84 H 0.27 0.48 -0.24 -0.55 8.41 8.36 1iunA1 HIS 84 HA 0.06 0.04 0.38 -0.75 4.63 4.36 1iunA1 HIS 84 HB2 0.18 0.06 0.13 -0.04 3.26 3.59 1iunA1 HIS 84 HB3 0.23 0.16 0.18 -0.04 3.20 3.73 1iunA1 HIS 84 HD2 0.04 0.04 -0.03 -0.04 6.97 6.99 1iunA1 HIS 84 HE1 0.17 0.29 0.06 -0.04 7.75 8.23 1iunA1 ILE 85 H 0.12 0.57 -0.09 -0.55 8.25 8.29 1iunA1 ILE 85 HA -0.14 -0.02 0.35 -0.75 4.18 3.62 1iunA1 ILE 85 HB -0.02 0.11 0.15 -0.04 1.89 2.09 1iunA1 ILE 85 HG12 -0.03 -0.07 -0.02 -0.04 1.49 1.33 1iunA1 ILE 85 HG13 0.10 0.25 0.10 -0.04 1.21 1.61 1iunA1 ILE 85 HG23 -0.07 0.00 -0.16 -0.04 0.93 0.67 1iunA1 ILE 85 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 1iunA1 ILE 86 H -0.11 0.61 -0.21 -0.55 8.25 7.98 1iunA1 ILE 86 HA -0.19 0.08 0.40 -0.75 4.18 3.72 1iunA1 ILE 86 HB -0.29 0.07 0.11 -0.04 1.89 1.74 1iunA1 ILE 86 HG12 -0.50 0.15 0.05 -0.04 1.49 1.15 1iunA1 ILE 86 HG13 -1.96 -0.03 -0.01 -0.04 1.21 -0.84 1iunA1 ILE 86 HG23 -0.28 -0.01 -0.04 -0.04 0.93 0.56 1iunA1 ILE 86 HD13 -0.33 0.00 -0.06 -0.04 0.88 0.45 1iunA1 GLY 87 H -0.03 0.42 -0.42 -0.55 8.43 7.85 1iunA1 GLY 87 HA2 -0.02 -0.01 0.50 -0.51 4.01 3.97 1iunA1 GLY 87 HA3 0.03 0.00 0.31 -0.51 4.01 3.84 1iunA1 ILE 88 H -0.13 0.67 -0.06 -0.55 8.25 8.18 1iunA1 ILE 88 HA -0.15 -0.04 0.32 -0.75 4.18 3.56 1iunA1 ILE 88 HB -0.19 0.17 0.09 -0.04 1.89 1.92 1iunA1 ILE 88 HG12 -0.24 -0.05 -0.04 -0.04 1.49 1.11 1iunA1 ILE 88 HG13 -0.32 0.08 0.04 -0.04 1.21 0.96 1iunA1 ILE 88 HG23 -0.25 -0.01 -0.19 -0.04 0.93 0.44 1iunA1 ILE 88 HD13 -0.46 -0.03 -0.12 -0.04 0.88 0.23 1iunA1 MET 89 H -0.11 0.47 -0.27 -0.55 8.47 8.01 1iunA1 MET 89 HA -0.09 0.01 0.39 -0.75 4.52 4.08 1iunA1 MET 89 HB2 -0.10 0.03 0.12 -0.04 2.15 2.16 1iunA1 MET 89 HB3 -0.07 0.21 0.02 -0.04 2.03 2.15 1iunA1 MET 89 HG2 -0.08 -0.07 -0.08 -0.04 2.63 2.36 1iunA1 MET 89 HG3 -0.10 0.10 -0.00 -0.04 2.56 2.52 1iunA1 MET 89 HE3 -0.06 0.07 -0.18 -0.04 2.10 1.89 1iunA1 ASP 90 H -0.07 0.50 -0.21 -0.55 8.40 8.08 1iunA1 ASP 90 HA -0.03 0.07 0.52 -0.75 4.63 4.43 1iunA1 ASP 90 HB2 -0.03 0.04 0.23 -0.04 2.71 2.91 1iunA1 ASP 90 HB3 -0.01 -0.08 0.05 -0.04 2.70 2.61 1iunA1 ALA 91 H -0.06 0.60 0.00 -0.55 8.40 8.40 1iunA1 ALA 91 HA -0.03 0.00 0.42 -0.75 4.34 3.98 1iunA1 ALA 91 HB3 -0.06 -0.01 0.06 -0.04 1.41 1.36 1iunA1 LEU 92 H -0.08 0.37 -0.45 -0.55 8.37 7.67 1iunA1 LEU 92 HA -0.03 0.08 0.61 -0.75 4.35 4.26 1iunA1 LEU 92 HB2 -0.07 0.09 -0.01 -0.04 1.64 1.60 1iunA1 LEU 92 HB3 -0.03 -0.04 0.04 -0.04 1.64 1.56 1iunA1 LEU 92 HG -0.20 0.01 -0.11 -0.04 1.64 1.30 1iunA1 LEU 92 HD13 -0.19 -0.02 -0.14 -0.04 0.93 0.53 1iunA1 LEU 92 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.67 1iunA1 GLU 93 H -0.03 0.31 -0.62 -0.55 8.60 7.71 1iunA1 GLU 93 HA -0.02 0.03 0.32 -0.75 4.29 3.86 1iunA1 GLU 93 HB2 -0.01 0.11 -0.14 -0.04 2.09 2.01 1iunA1 GLU 93 HB3 -0.01 -0.09 0.20 -0.04 1.99 2.04 1iunA1 GLU 93 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 1iunA1 GLU 93 HG3 -0.01 0.13 -0.12 -0.04 2.34 2.29 1iunA1 ILE 94 H -0.04 0.80 0.03 -0.55 8.25 8.49 1iunA1 ILE 94 HA -0.03 0.09 0.83 -0.75 4.18 4.32 1iunA1 ILE 94 HB -0.06 -0.04 0.05 -0.04 1.89 1.80 1iunA1 ILE 94 HG12 -0.03 0.07 -0.15 -0.04 1.49 1.34 1iunA1 ILE 94 HG13 -0.04 -0.02 -0.37 -0.04 1.21 0.74 1iunA1 ILE 94 HG23 -0.06 -0.02 -0.23 -0.04 0.93 0.58 1iunA1 ILE 94 HD13 -0.04 -0.03 -0.10 -0.04 0.88 0.67 1iunA1 GLU 95 H -0.03 0.11 0.11 -0.55 8.60 8.25 1iunA1 GLU 95 HA -0.02 0.10 0.61 -0.75 4.29 4.24 1iunA1 GLU 95 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 1iunA1 GLU 95 HB3 -0.02 -0.06 0.19 -0.04 1.99 2.06 1iunA1 GLU 95 HG2 -0.01 -0.06 -0.01 -0.04 2.34 2.22 1iunA1 GLU 95 HG3 -0.01 0.10 -0.17 -0.04 2.34 2.21 1iunA1 LYS 96 H -0.05 0.06 0.15 -0.55 8.42 8.03 1iunA1 LYS 96 HA -0.05 0.38 0.89 -0.75 4.32 4.78 1iunA1 LYS 96 HB2 -0.04 0.01 -0.07 -0.04 1.87 1.73 1iunA1 LYS 96 HB3 -0.08 -0.09 0.02 -0.04 1.79 1.61 1iunA1 LYS 96 HG2 -0.07 -0.09 -0.18 -0.04 1.46 1.08 1iunA1 LYS 96 HG3 -0.08 -0.04 -0.33 -0.04 1.46 0.97 1iunA1 LYS 96 HD2 -0.01 0.10 -0.59 -0.04 1.69 1.15 1iunA1 LYS 96 HD3 -0.01 0.36 -0.19 -0.04 1.68 1.80 1iunA1 LYS 96 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.90 1iunA1 LYS 96 HE3 -0.02 -0.11 -0.07 -0.04 2.99 2.75 1iunA1 ALA 97 H -0.09 0.58 0.23 -0.55 8.40 8.57 1iunA1 ALA 97 HA -0.27 0.17 0.65 -0.75 4.34 4.14 1iunA1 ALA 97 HB3 -0.11 -0.00 -0.20 -0.04 1.41 1.06 1iunA1 HIS 98 H -0.36 0.56 0.32 -0.55 8.41 8.38 1iunA1 HIS 98 HA -0.18 0.14 0.77 -0.75 4.63 4.60 1iunA1 HIS 98 HB2 -0.81 -0.04 0.16 -0.04 3.26 2.54 1iunA1 HIS 98 HB3 -0.90 0.03 0.00 -0.04 3.20 2.29 1iunA1 HIS 98 HD2 -0.95 0.03 -0.04 -0.04 6.97 5.96 1iunA1 HIS 98 HE1 -0.15 0.03 0.06 -0.04 7.75 7.65 1iunA1 ILE 99 H 0.09 0.67 0.37 -0.55 8.25 8.83 1iunA1 ILE 99 HA -0.03 0.32 1.20 -0.75 4.18 4.91 1iunA1 ILE 99 HB 0.04 -0.05 0.05 -0.04 1.89 1.89 1iunA1 ILE 99 HG12 -0.03 0.04 -0.26 -0.04 1.49 1.20 1iunA1 ILE 99 HG13 -0.00 0.07 -0.40 -0.04 1.21 0.84 1iunA1 ILE 99 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.67 1iunA1 ILE 99 HD13 0.00 0.00 -0.15 -0.04 0.88 0.69 1iunA1 VAL 100 H -0.07 0.85 0.35 -0.55 8.24 8.83 1iunA1 VAL 100 HA 0.09 0.21 1.03 -0.75 4.13 4.71 1iunA1 VAL 100 HB -0.33 -0.04 0.09 -0.04 2.12 1.80 1iunA1 VAL 100 HG13 0.02 -0.03 -0.16 -0.04 0.97 0.75 1iunA1 VAL 100 HG23 0.15 0.01 -0.23 -0.04 0.95 0.83 1iunA1 GLY 101 H 0.13 0.79 0.34 -0.55 8.43 9.14 1iunA1 GLY 101 HA2 0.20 0.22 0.96 -0.51 4.01 4.89 1iunA1 GLY 101 HA3 0.11 0.08 -0.16 -0.51 4.01 3.54 1iunA1 ASN 102 H 0.41 0.62 0.12 -0.55 8.53 9.13 1iunA1 ASN 102 HA 0.24 0.28 0.94 -0.75 4.76 5.46 1iunA1 ASN 102 HB2 0.20 0.03 0.00 -0.04 2.88 3.07 1iunA1 ASN 102 HB3 0.31 0.08 0.13 -0.04 2.79 3.26 1iunA1 ASN 102 HD21 0.42 -0.01 -0.02 -0.04 7.03 7.39 1iunA1 ASN 102 HD22 0.03 -0.09 0.07 -0.04 7.74 7.71 1iunA1 ALA 103 H 0.16 0.69 -0.07 -0.55 8.40 8.63 1iunA1 ALA 103 HA 0.15 0.18 0.42 -0.75 4.34 4.33 1iunA1 ALA 103 HB3 0.21 0.03 0.05 -0.04 1.41 1.66 1iunA1 PHE 104 H 0.29 0.12 0.27 -0.55 8.34 8.47 1iunA1 PHE 104 HA 0.10 0.05 0.40 -0.75 4.62 4.41 1iunA1 PHE 104 HB2 0.10 0.02 0.12 -0.04 3.15 3.36 1iunA1 PHE 104 HB3 0.02 -0.10 0.09 -0.04 3.06 3.03 1iunA1 PHE 104 HD2 -0.12 0.10 -0.14 -0.04 7.28 7.07 1iunA1 PHE 104 HE2 -0.86 0.00 -0.12 -0.04 7.38 6.37 1iunA1 PHE 104 HZ -2.98 0.02 -0.11 -0.04 7.32 4.20 1iunA1 GLY 105 H 0.19 0.66 -0.33 -0.55 8.43 8.41 1iunA1 GLY 105 HA2 -0.22 0.09 0.36 -0.51 4.01 3.73 1iunA1 GLY 105 HA3 0.09 0.21 0.16 -0.51 4.01 3.96 1iunA1 GLY 106 H 0.10 0.18 -0.91 -0.55 8.43 7.26 1iunA1 GLY 106 HA2 0.07 0.09 0.40 -0.51 4.01 4.07 1iunA1 GLY 106 HA3 0.09 -0.03 0.18 -0.51 4.01 3.74 1iunA1 GLY 107 H 0.02 0.42 -0.24 -0.55 8.43 8.08 1iunA1 GLY 107 HA2 0.07 0.16 0.03 -0.51 4.01 3.76 1iunA1 GLY 107 HA3 0.04 0.01 0.06 -0.51 4.01 3.61 1iunA1 LEU 108 H -0.20 0.38 -0.29 -0.55 8.37 7.71 1iunA1 LEU 108 HA -0.03 0.03 0.33 -0.75 4.35 3.93 1iunA1 LEU 108 HB2 -0.22 0.10 0.08 -0.04 1.64 1.56 1iunA1 LEU 108 HB3 -0.09 -0.03 -0.07 -0.04 1.64 1.41 1iunA1 LEU 108 HG -0.85 0.24 0.07 -0.04 1.64 1.06 1iunA1 LEU 108 HD13 -0.75 -0.01 -0.09 -0.04 0.93 0.04 1iunA1 LEU 108 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 1iunA1 ALA 109 H -0.02 0.46 -0.33 -0.55 8.40 7.96 1iunA1 ALA 109 HA 0.02 0.02 0.28 -0.75 4.34 3.91 1iunA1 ALA 109 HB3 0.04 0.03 0.01 -0.04 1.41 1.45 1iunA1 ILE 110 H 0.05 0.62 -0.15 -0.55 8.25 8.22 1iunA1 ILE 110 HA 0.06 0.03 0.31 -0.75 4.18 3.83 1iunA1 ILE 110 HB 0.07 0.10 0.14 -0.04 1.89 2.16 1iunA1 ILE 110 HG12 0.06 -0.02 -0.02 -0.04 1.49 1.47 1iunA1 ILE 110 HG13 0.06 0.07 0.05 -0.04 1.21 1.35 1iunA1 ILE 110 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 1iunA1 ILE 110 HD13 0.07 0.00 -0.04 -0.04 0.88 0.87 1iunA1 ALA 111 H 0.06 0.68 -0.19 -0.55 8.40 8.40 1iunA1 ALA 111 HA 0.08 -0.02 0.39 -0.75 4.34 4.04 1iunA1 ALA 111 HB3 0.09 0.02 0.07 -0.04 1.41 1.55 1iunA1 THR 112 H 0.06 0.86 -0.12 -0.55 8.28 8.54 1iunA1 THR 112 HA 0.15 -0.07 0.36 -0.75 4.39 4.07 1iunA1 THR 112 HB 0.04 0.12 0.04 -0.04 4.32 4.49 1iunA1 THR 112 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.07 1iunA1 ALA 113 H 0.07 0.60 -0.21 -0.55 8.40 8.32 1iunA1 ALA 113 HA 0.07 0.07 0.32 -0.75 4.34 4.04 1iunA1 ALA 113 HB3 0.06 0.00 0.02 -0.04 1.41 1.45 1iunA1 LEU 114 H 0.08 0.36 -0.44 -0.55 8.37 7.82 1iunA1 LEU 114 HA 0.04 0.11 0.63 -0.75 4.35 4.38 1iunA1 LEU 114 HB2 0.06 0.12 0.18 -0.04 1.64 1.96 1iunA1 LEU 114 HB3 0.04 -0.10 -0.01 -0.04 1.64 1.53 1iunA1 LEU 114 HG 0.06 0.24 -0.02 -0.04 1.64 1.88 1iunA1 LEU 114 HD13 0.05 -0.05 -0.10 -0.04 0.93 0.80 1iunA1 LEU 114 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.75 1iunA1 ARG 115 H 0.10 0.48 0.05 -0.55 8.46 8.54 1iunA1 ARG 115 HA -0.03 0.08 0.60 -0.75 4.34 4.23 1iunA1 ARG 115 HB2 0.09 -0.03 0.08 -0.04 1.90 2.00 1iunA1 ARG 115 HB3 0.24 0.04 0.07 -0.04 1.80 2.11 1iunA1 ARG 115 HG2 -0.27 0.02 -0.12 -0.04 1.67 1.25 1iunA1 ARG 115 HG3 -0.07 -0.03 0.06 -0.04 1.67 1.59 1iunA1 ARG 115 HD2 0.10 -0.04 -0.01 -0.04 3.22 3.22 1iunA1 ARG 115 HD3 0.25 0.01 -0.06 -0.04 3.22 3.37 1iunA1 TYR 116 H 0.20 0.61 -0.13 -0.55 8.29 8.43 1iunA1 TYR 116 HA 0.02 0.15 0.87 -0.75 4.56 4.85 1iunA1 TYR 116 HB2 0.02 0.12 0.12 -0.04 3.06 3.27 1iunA1 TYR 116 HB3 0.01 -0.06 0.17 -0.04 2.98 3.06 1iunA1 TYR 116 HD2 0.02 -0.02 -0.10 -0.04 7.15 7.01 1iunA1 TYR 116 HE2 0.03 -0.04 -0.06 -0.04 6.85 6.74 1iunA1 SER 117 H 0.03 0.24 -0.32 -0.55 8.46 7.87 1iunA1 SER 117 HA 0.06 0.15 0.38 -0.75 4.49 4.33 1iunA1 SER 117 HB2 0.03 0.02 0.11 -0.04 3.95 4.07 1iunA1 SER 117 HB3 0.03 0.11 0.11 -0.04 3.93 4.14 1iunA1 GLU 118 H 0.04 0.03 -0.32 -0.55 8.60 7.80 1iunA1 GLU 118 HA 0.02 0.10 0.39 -0.75 4.29 4.05 1iunA1 GLU 118 HB2 0.02 -0.00 0.09 -0.04 2.09 2.16 1iunA1 GLU 118 HB3 0.02 -0.05 0.06 -0.04 1.99 1.99 1iunA1 GLU 118 HG2 0.05 -0.07 -0.04 -0.04 2.34 2.24 1iunA1 GLU 118 HG3 0.08 0.12 -0.21 -0.04 2.34 2.28 1iunA1 ARG 119 H 0.08 0.68 -0.28 -0.55 8.46 8.38 1iunA1 ARG 119 HA 0.01 0.36 1.01 -0.75 4.34 4.97 1iunA1 ARG 119 HB2 0.05 -0.00 0.04 -0.04 1.90 1.95 1iunA1 ARG 119 HB3 -0.01 0.02 0.15 -0.04 1.80 1.92 1iunA1 ARG 119 HG2 0.17 -0.12 -0.06 -0.04 1.67 1.61 1iunA1 ARG 119 HG3 0.07 -0.10 0.02 -0.04 1.67 1.61 1iunA1 ARG 119 HD2 0.03 0.18 -0.20 -0.04 3.22 3.19 1iunA1 ARG 119 HD3 0.07 -0.16 -0.09 -0.04 3.22 3.01 1iunA1 VAL 120 H 0.04 0.42 -0.05 -0.55 8.24 8.09 1iunA1 VAL 120 HA -0.01 0.24 1.10 -0.75 4.13 4.70 1iunA1 VAL 120 HB 0.05 0.04 0.08 -0.04 2.12 2.24 1iunA1 VAL 120 HG13 0.05 0.03 -0.22 -0.04 0.97 0.79 1iunA1 VAL 120 HG23 0.04 -0.01 -0.31 -0.04 0.95 0.63 1iunA1 ASP 121 H -0.01 0.61 0.11 -0.55 8.40 8.56 1iunA1 ASP 121 HA 0.03 0.17 0.75 -0.75 4.63 4.83 1iunA1 ASP 121 HB2 -0.16 0.00 -0.13 -0.04 2.71 2.38 1iunA1 ASP 121 HB3 0.10 -0.29 0.14 -0.04 2.70 2.61 1iunA1 ARG 122 H 0.59 0.06 0.14 -0.55 8.46 8.69 1iunA1 ARG 122 HA 0.15 0.24 0.69 -0.75 4.34 4.67 1iunA1 ARG 122 HB2 -0.48 -0.09 0.08 -0.04 1.90 1.37 1iunA1 ARG 122 HB3 0.01 0.08 0.02 -0.04 1.80 1.87 1iunA1 ARG 122 HG2 -0.04 -0.01 0.03 -0.04 1.67 1.62 1iunA1 ARG 122 HG3 -0.04 -0.05 0.07 -0.04 1.67 1.61 1iunA1 ARG 122 HD2 -0.70 0.02 -0.02 -0.04 3.22 2.48 1iunA1 ARG 122 HD3 -1.10 0.02 -0.06 -0.04 3.22 2.03 1iunA1 MET 123 H 0.28 0.60 0.35 -0.55 8.47 9.16 1iunA1 MET 123 HA 0.19 0.27 1.13 -0.75 4.52 5.36 1iunA1 MET 123 HB2 0.12 0.04 0.01 -0.04 2.15 2.28 1iunA1 MET 123 HB3 0.10 -0.09 -0.11 -0.04 2.03 1.89 1iunA1 MET 123 HG2 0.09 0.00 -0.08 -0.04 2.63 2.60 1iunA1 MET 123 HG3 0.10 0.12 -0.24 -0.04 2.56 2.50 1iunA1 MET 123 HE3 0.07 0.02 -0.11 -0.04 2.10 2.04 1iunA1 VAL 124 H 0.15 0.69 0.39 -0.55 8.24 8.91 1iunA1 VAL 124 HA -0.07 0.28 1.01 -0.75 4.13 4.59 1iunA1 VAL 124 HB 0.11 -0.05 0.19 -0.04 2.12 2.34 1iunA1 VAL 124 HG13 -0.05 -0.03 -0.16 -0.04 0.97 0.69 1iunA1 VAL 124 HG23 -0.14 0.01 -0.18 -0.04 0.95 0.60 1iunA1 LEU 125 H 0.00 0.70 0.30 -0.55 8.37 8.82 1iunA1 LEU 125 HA 0.10 0.17 1.04 -0.75 4.35 4.91 1iunA1 LEU 125 HB2 0.04 -0.02 0.18 -0.04 1.64 1.80 1iunA1 LEU 125 HB3 0.07 -0.07 0.04 -0.04 1.64 1.63 1iunA1 LEU 125 HG 0.05 0.01 -0.23 -0.04 1.64 1.42 1iunA1 LEU 125 HD13 0.05 0.03 -0.11 -0.04 0.93 0.86 1iunA1 LEU 125 HD23 0.07 0.03 -0.12 -0.04 0.89 0.83 1iunA1 MET 126 H 0.16 0.71 0.36 -0.55 8.47 9.15 1iunA1 MET 126 HA 0.09 0.45 1.18 -0.75 4.52 5.49 1iunA1 MET 126 HB2 0.38 0.03 -0.03 -0.04 2.15 2.50 1iunA1 MET 126 HB3 0.24 -0.01 0.16 -0.04 2.03 2.39 1iunA1 MET 126 HG2 -0.14 0.00 -0.24 -0.04 2.63 2.22 1iunA1 MET 126 HG3 0.07 0.03 -0.04 -0.04 2.56 2.58 1iunA1 MET 126 HE3 -0.05 0.00 -0.02 -0.04 2.10 1.99 1iunA1 GLY 127 H -0.13 0.76 0.46 -0.55 8.43 8.98 1iunA1 GLY 127 HA2 -0.67 0.07 0.38 -0.51 4.01 3.29 1iunA1 GLY 127 HA3 -0.39 -0.06 0.51 -0.51 4.01 3.57 1iunA1 ALA 128 H 0.04 0.09 -0.52 -0.55 8.40 7.46 1iunA1 ALA 128 HA 0.11 -0.16 0.44 -0.75 4.34 3.97 1iunA1 ALA 128 HB3 0.09 0.04 -0.05 -0.04 1.41 1.44 1iunA1 ALA 129 H 0.13 0.22 0.08 -0.55 8.40 8.29 1iunA1 ALA 129 HA 0.30 0.18 0.58 -0.75 4.34 4.64 1iunA1 ALA 129 HB3 0.23 -0.03 -0.07 -0.04 1.41 1.50 1iunA1 GLY 130 H 0.20 0.16 -0.03 -0.55 8.43 8.22 1iunA1 GLY 130 HA2 0.12 0.24 0.29 -0.51 4.01 4.16 1iunA1 GLY 130 HA3 0.11 0.26 0.86 -0.51 4.01 4.72 1iunA1 THR 131 H 0.22 0.18 -0.07 -0.55 8.28 8.05 1iunA1 THR 131 HA 0.11 0.17 0.75 -0.75 4.39 4.67 1iunA1 THR 131 HB 0.11 0.03 -0.25 -0.04 4.32 4.17 1iunA1 THR 131 HG23 0.19 0.07 -0.21 -0.04 1.22 1.23 1iunA1 ARG 132 H 0.09 0.13 0.07 -0.55 8.46 8.19 1iunA1 ARG 132 HA -0.03 0.05 0.33 -0.75 4.34 3.94 1iunA1 ARG 132 HB2 0.05 -0.00 0.06 -0.04 1.90 1.97 1iunA1 ARG 132 HB3 0.01 -0.02 -0.02 -0.04 1.80 1.73 1iunA1 ARG 132 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 1iunA1 ARG 132 HG3 0.05 0.00 0.00 -0.04 1.67 1.68 1iunA1 ARG 132 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.18 1iunA1 ARG 132 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1iunA1 PHE 133 H -0.23 0.29 0.15 -0.55 8.34 8.00 1iunA1 PHE 133 HA 0.02 0.03 0.38 -0.75 4.62 4.29 1iunA1 PHE 133 HB2 0.01 -0.04 0.04 -0.04 3.15 3.12 1iunA1 PHE 133 HB3 0.03 0.21 -0.12 -0.04 3.06 3.14 1iunA1 PHE 133 HD2 0.02 0.29 -0.32 -0.04 7.28 7.23 1iunA1 PHE 133 HE2 -0.02 -0.06 -0.01 -0.04 7.38 7.24 1iunA1 PHE 133 HZ -0.09 -0.04 -0.03 -0.04 7.32 7.12 1iunA1 ASP 134 H 0.15 0.13 0.09 -0.55 8.40 8.22 1iunA1 ASP 134 HA -0.00 -0.01 0.52 -0.75 4.63 4.39 1iunA1 ASP 134 HB2 0.07 0.00 0.11 -0.04 2.71 2.86 1iunA1 ASP 134 HB3 0.04 0.06 0.07 -0.04 2.70 2.82 1iunA1 VAL 135 H -0.02 0.03 0.24 -0.55 8.24 7.94 1iunA1 VAL 135 HA 0.03 0.02 0.39 -0.75 4.13 3.82 1iunA1 VAL 135 HB 0.03 -0.02 0.09 -0.04 2.12 2.17 1iunA1 VAL 135 HG13 0.02 0.06 -0.08 -0.04 0.97 0.92 1iunA1 VAL 135 HG23 0.03 -0.03 0.06 -0.04 0.95 0.97 1iunA1 THR 136 H 0.04 0.08 0.26 -0.55 8.28 8.11 1iunA1 THR 136 HA 0.01 0.22 0.80 -0.75 4.39 4.67 1iunA1 THR 136 HB -0.06 -0.02 0.20 -0.04 4.32 4.41 1iunA1 THR 136 HG23 0.02 0.02 0.02 -0.04 1.22 1.23 1iunA1 GLU 137 H -0.03 0.21 0.20 -0.55 8.60 8.44 1iunA1 GLU 137 HA -0.01 0.11 0.42 -0.75 4.29 4.05 1iunA1 GLU 137 HB2 -0.03 -0.01 0.18 -0.04 2.09 2.18 1iunA1 GLU 137 HB3 -0.02 0.05 0.04 -0.04 1.99 2.02 1iunA1 GLU 137 HG2 -0.00 0.04 0.06 -0.04 2.34 2.40 1iunA1 GLU 137 HG3 -0.01 -0.01 0.12 -0.04 2.34 2.40 1iunA1 GLY 138 H -0.09 0.16 -0.06 -0.55 8.43 7.89 1iunA1 GLY 138 HA2 -0.11 0.07 0.38 -0.51 4.01 3.84 1iunA1 GLY 138 HA3 -0.19 0.24 0.28 -0.51 4.01 3.83 1iunA1 LEU 139 H -0.21 0.16 0.00 -0.55 8.37 7.77 1iunA1 LEU 139 HA -0.49 -0.01 0.41 -0.75 4.35 3.50 1iunA1 LEU 139 HB2 -0.34 0.11 0.18 -0.04 1.64 1.56 1iunA1 LEU 139 HB3 -0.24 -0.03 0.20 -0.04 1.64 1.53 1iunA1 LEU 139 HG -1.04 0.06 -0.18 -0.04 1.64 0.45 1iunA1 LEU 139 HD13 -1.65 -0.01 0.06 -0.04 0.93 -0.72 1iunA1 LEU 139 HD23 -0.51 -0.01 0.00 -0.04 0.89 0.33 1iunA1 ASN 140 H -0.09 0.52 -0.30 -0.55 8.53 8.11 1iunA1 ASN 140 HA 0.10 0.03 0.34 -0.75 4.76 4.48 1iunA1 ASN 140 HB2 0.01 0.09 0.15 -0.04 2.88 3.08 1iunA1 ASN 140 HB3 0.06 0.01 -0.06 -0.04 2.79 2.76 1iunA1 ASN 140 HD21 0.06 -0.09 -0.05 -0.04 7.03 6.90 1iunA1 ASN 140 HD22 0.03 0.04 -0.19 -0.04 7.74 7.57 1iunA1 ALA 141 H -0.03 0.41 -0.23 -0.55 8.40 8.01 1iunA1 ALA 141 HA 0.09 0.03 0.42 -0.75 4.34 4.12 1iunA1 ALA 141 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 1iunA1 VAL 142 H -0.06 0.45 -0.01 -0.55 8.24 8.07 1iunA1 VAL 142 HA 0.19 -0.02 0.40 -0.75 4.13 3.95 1iunA1 VAL 142 HB -0.28 0.07 0.24 -0.04 2.12 2.11 1iunA1 VAL 142 HG13 0.21 -0.01 -0.01 -0.04 0.97 1.11 1iunA1 VAL 142 HG23 -0.19 0.03 -0.00 -0.04 0.95 0.75 1iunA1 TRP 143 H 0.07 0.55 0.09 -0.55 7.97 8.12 1iunA1 TRP 143 HA 0.33 0.04 0.44 -0.75 4.62 4.68 1iunA1 TRP 143 HB2 0.09 0.01 0.09 -0.04 3.23 3.38 1iunA1 TRP 143 HB3 0.15 0.14 0.11 -0.04 3.23 3.59 1iunA1 TRP 143 HD1 0.16 0.07 -0.01 -0.04 7.22 7.40 1iunA1 TRP 143 HE1 -0.61 -0.00 0.07 -0.04 10.20 9.61 1iunA1 TRP 143 HE3 0.16 0.08 -0.04 -0.04 7.59 7.75 1iunA1 TRP 143 HZ2 -0.32 -0.07 -0.03 -0.04 7.44 6.98 1iunA1 TRP 143 HZ3 0.16 -0.06 -0.05 -0.04 7.13 7.13 1iunA1 TRP 143 HH2 0.04 -0.07 -0.11 -0.04 7.19 7.01 1iunA1 GLY 144 H 0.30 0.26 -0.63 -0.55 8.43 7.82 1iunA1 GLY 144 HA2 0.21 0.09 0.66 -0.51 4.01 4.45 1iunA1 GLY 144 HA3 0.19 -0.03 0.34 -0.51 4.01 4.01 1iunA1 TYR 145 H 0.54 0.39 -0.34 -0.55 8.29 8.33 1iunA1 TYR 145 HA 0.17 -0.07 0.33 -0.75 4.56 4.23 1iunA1 TYR 145 HB2 0.23 0.07 0.19 -0.04 3.06 3.51 1iunA1 TYR 145 HB3 0.48 0.02 0.05 -0.04 2.98 3.48 1iunA1 TYR 145 HD2 0.13 0.05 -0.17 -0.04 7.15 7.12 1iunA1 TYR 145 HE2 0.08 -0.07 -0.25 -0.04 6.85 6.57 1iunA1 THR 146 H -0.79 0.12 0.11 -0.55 8.28 7.17 1iunA1 THR 146 HA -0.18 0.19 0.76 -0.75 4.39 4.40 1iunA1 THR 146 HB -0.14 -0.11 0.10 -0.04 4.32 4.13 1iunA1 THR 146 HG23 -0.07 0.02 -0.07 -0.04 1.22 1.06 1iunA1 PRO 147 HA 0.20 -0.06 0.33 -0.51 4.44 4.40 1iunA1 PRO 147 HB2 0.08 0.01 0.06 -0.04 2.28 2.39 1iunA1 PRO 147 HB3 0.17 0.02 0.03 -0.04 2.02 2.20 1iunA1 PRO 147 HG2 0.07 0.04 0.06 -0.04 2.03 2.16 1iunA1 PRO 147 HG3 0.17 0.08 0.01 -0.04 2.03 2.25 1iunA1 PRO 147 HD2 -0.03 0.11 0.17 -0.04 3.68 3.89 1iunA1 PRO 147 HD3 -0.00 0.23 0.15 -0.04 3.65 3.99 1iunA1 SER 148 H 0.47 0.08 0.04 -0.55 8.46 8.50 1iunA1 SER 148 HA -0.20 0.02 0.42 -0.75 4.49 3.98 1iunA1 SER 148 HB2 -0.06 0.24 0.44 -0.04 3.95 4.53 1iunA1 SER 148 HB3 -0.08 0.22 -0.14 -0.04 3.93 3.89 1iunA1 ILE 149 H -0.83 0.25 0.15 -0.55 8.25 7.26 1iunA1 ILE 149 HA -0.30 0.09 0.35 -0.75 4.18 3.56 1iunA1 ILE 149 HB -0.28 0.01 0.12 -0.04 1.89 1.70 1iunA1 ILE 149 HG12 -0.22 0.04 0.06 -0.04 1.49 1.32 1iunA1 ILE 149 HG13 -1.04 -0.00 0.10 -0.04 1.21 0.23 1iunA1 ILE 149 HG23 -0.08 0.01 -0.17 -0.04 0.93 0.65 1iunA1 ILE 149 HD13 -0.06 0.02 0.02 -0.04 0.88 0.82 1iunA1 GLU 150 H -0.12 0.07 -0.36 -0.55 8.60 7.64 1iunA1 GLU 150 HA -0.02 0.07 0.48 -0.75 4.29 4.06 1iunA1 GLU 150 HB2 -0.04 0.01 0.06 -0.04 2.09 2.08 1iunA1 GLU 150 HB3 -0.02 0.05 -0.02 -0.04 1.99 1.97 1iunA1 GLU 150 HG2 -0.06 -0.06 0.02 -0.04 2.34 2.19 1iunA1 GLU 150 HG3 -0.03 0.07 0.01 -0.04 2.34 2.34 1iunA1 ASN 151 H -0.01 0.15 -0.08 -0.55 8.53 8.04 1iunA1 ASN 151 HA 0.06 0.03 0.41 -0.75 4.76 4.51 1iunA1 ASN 151 HB2 -0.02 0.14 0.12 -0.04 2.88 3.08 1iunA1 ASN 151 HB3 0.04 -0.03 0.03 -0.04 2.79 2.79 1iunA1 ASN 151 HD21 -0.01 0.02 -0.00 -0.04 7.03 6.99 1iunA1 ASN 151 HD22 0.02 -0.04 0.01 -0.04 7.74 7.69 1iunA1 MET 152 H 0.19 0.49 -0.20 -0.55 8.47 8.40 1iunA1 MET 152 HA 0.22 0.07 0.38 -0.75 4.52 4.44 1iunA1 MET 152 HB2 0.33 -0.02 -0.00 -0.04 2.15 2.42 1iunA1 MET 152 HB3 0.14 0.04 0.11 -0.04 2.03 2.29 1iunA1 MET 152 HG2 0.11 0.02 -0.05 -0.04 2.63 2.67 1iunA1 MET 152 HG3 0.06 -0.05 -0.23 -0.04 2.56 2.31 1iunA1 MET 152 HE3 -0.26 0.05 -0.28 -0.04 2.10 1.57 1iunA1 ARG 153 H 0.06 0.55 -0.03 -0.55 8.46 8.48 1iunA1 ARG 153 HA 0.04 -0.03 0.33 -0.75 4.34 3.93 1iunA1 ARG 153 HB2 0.02 0.00 0.14 -0.04 1.90 2.01 1iunA1 ARG 153 HB3 0.02 0.10 0.18 -0.04 1.80 2.06 1iunA1 ARG 153 HG2 0.02 0.01 -0.29 -0.04 1.67 1.37 1iunA1 ARG 153 HG3 0.02 -0.02 -0.06 -0.04 1.67 1.56 1iunA1 ARG 153 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 1iunA1 ARG 153 HD3 0.00 0.01 -0.05 -0.04 3.22 3.14 1iunA1 ASN 154 H 0.05 0.55 -0.17 -0.55 8.53 8.41 1iunA1 ASN 154 HA 0.03 -0.02 0.37 -0.75 4.76 4.39 1iunA1 ASN 154 HB2 0.06 0.13 0.12 -0.04 2.88 3.15 1iunA1 ASN 154 HB3 0.04 -0.03 -0.00 -0.04 2.79 2.75 1iunA1 ASN 154 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.91 1iunA1 ASN 154 HD22 0.03 0.00 -0.04 -0.04 7.74 7.69 1iunA1 LEU 155 H 0.11 0.58 -0.23 -0.55 8.37 8.28 1iunA1 LEU 155 HA 0.11 -0.04 0.36 -0.75 4.35 4.02 1iunA1 LEU 155 HB2 0.19 0.28 0.21 -0.04 1.64 2.28 1iunA1 LEU 155 HB3 0.06 0.07 0.21 -0.04 1.64 1.93 1iunA1 LEU 155 HG 0.04 0.03 -0.00 -0.04 1.64 1.67 1iunA1 LEU 155 HD13 0.07 -0.04 -0.15 -0.04 0.93 0.77 1iunA1 LEU 155 HD23 0.17 -0.02 -0.11 -0.04 0.89 0.90 1iunA1 LEU 156 H 0.06 0.82 -0.04 -0.55 8.37 8.66 1iunA1 LEU 156 HA 0.01 -0.08 0.37 -0.75 4.35 3.90 1iunA1 LEU 156 HB2 0.06 0.20 0.11 -0.04 1.64 1.96 1iunA1 LEU 156 HB3 0.11 -0.12 -0.04 -0.04 1.64 1.55 1iunA1 LEU 156 HG 0.02 0.13 -0.05 -0.04 1.64 1.70 1iunA1 LEU 156 HD13 0.04 -0.02 -0.18 -0.04 0.93 0.73 1iunA1 LEU 156 HD23 0.13 -0.02 -0.05 -0.04 0.89 0.90 1iunA1 ASP 157 H 0.06 0.56 -0.28 -0.55 8.40 8.19 1iunA1 ASP 157 HA 0.04 -0.10 0.39 -0.75 4.63 4.20 1iunA1 ASP 157 HB2 0.02 0.32 0.21 -0.04 2.71 3.22 1iunA1 ASP 157 HB3 0.01 -0.08 0.02 -0.04 2.70 2.61 1iunA1 ILE 158 H 0.05 0.51 -0.20 -0.55 8.25 8.05 1iunA1 ILE 158 HA -0.05 0.03 0.39 -0.75 4.18 3.80 1iunA1 ILE 158 HB -0.02 0.22 0.16 -0.04 1.89 2.21 1iunA1 ILE 158 HG12 -0.03 -0.07 0.02 -0.04 1.49 1.37 1iunA1 ILE 158 HG13 0.01 0.26 0.08 -0.04 1.21 1.52 1iunA1 ILE 158 HG23 -0.24 -0.06 -0.11 -0.04 0.93 0.48 1iunA1 ILE 158 HD13 -0.02 -0.03 0.01 -0.04 0.88 0.80 1iunA1 PHE 159 H 0.19 0.36 -0.19 -0.55 8.34 8.14 1iunA1 PHE 159 HA -0.34 -0.11 0.54 -0.75 4.62 3.96 1iunA1 PHE 159 HB2 -0.54 0.22 0.15 -0.04 3.15 2.94 1iunA1 PHE 159 HB3 -1.06 -0.21 0.02 -0.04 3.06 1.77 1iunA1 PHE 159 HD2 -1.21 0.10 0.00 -0.04 7.28 6.13 1iunA1 PHE 159 HE2 -0.43 0.01 -0.06 -0.04 7.38 6.86 1iunA1 PHE 159 HZ -0.30 0.03 -0.06 -0.04 7.32 6.95 1iunA1 ALA 160 H 0.10 0.52 -0.13 -0.55 8.40 8.34 1iunA1 ALA 160 HA 0.14 -0.08 0.70 -0.75 4.34 4.34 1iunA1 ALA 160 HB3 0.13 -0.00 -0.09 -0.04 1.41 1.41 1iunA1 TYR 161 H 0.20 -0.06 0.12 -0.55 8.29 8.01 1iunA1 TYR 161 HA 0.01 0.29 0.68 -0.75 4.56 4.78 1iunA1 TYR 161 HB2 0.02 -0.01 -0.40 -0.04 3.06 2.63 1iunA1 TYR 161 HB3 0.02 -0.06 -0.04 -0.04 2.98 2.86 1iunA1 TYR 161 HD2 0.01 0.03 -0.16 -0.04 7.15 6.99 1iunA1 TYR 161 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 1iunA1 ASP 162 H 0.18 -0.02 0.06 -0.55 8.40 8.08 1iunA1 ASP 162 HA -0.12 0.22 0.75 -0.75 4.63 4.72 1iunA1 ASP 162 HB2 0.18 0.12 0.11 -0.04 2.71 3.08 1iunA1 ASP 162 HB3 0.10 -0.03 0.23 -0.04 2.70 2.96 1iunA1 ARG 163 H -0.09 0.42 -0.05 -0.55 8.46 8.18 1iunA1 ARG 163 HA 0.01 0.06 0.23 -0.75 4.34 3.88 1iunA1 ARG 163 HB2 -0.05 -0.00 0.07 -0.04 1.90 1.88 1iunA1 ARG 163 HB3 -0.02 0.04 -0.03 -0.04 1.80 1.75 1iunA1 ARG 163 HG2 -0.03 0.01 0.01 -0.04 1.67 1.62 1iunA1 ARG 163 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.66 1iunA1 ARG 163 HD2 -0.07 -0.06 -0.18 -0.04 3.22 2.87 1iunA1 ARG 163 HD3 -0.10 -0.01 0.03 -0.04 3.22 3.10 1iunA1 SER 164 H -0.02 0.00 -0.68 -0.55 8.46 7.22 1iunA1 SER 164 HA -0.00 0.08 0.28 -0.75 4.49 4.09 1iunA1 SER 164 HB2 -0.00 0.00 0.03 -0.04 3.95 3.94 1iunA1 SER 164 HB3 0.01 -0.02 -0.03 -0.04 3.93 3.85 1iunA1 LEU 165 H 0.03 0.73 -0.25 -0.55 8.37 8.32 1iunA1 LEU 165 HA 0.01 0.08 0.50 -0.75 4.35 4.19 1iunA1 LEU 165 HB2 0.06 0.03 0.05 -0.04 1.64 1.74 1iunA1 LEU 165 HB3 0.03 -0.04 -0.00 -0.04 1.64 1.59 1iunA1 LEU 165 HG 0.02 -0.04 -0.00 -0.04 1.64 1.59 1iunA1 LEU 165 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1iunA1 LEU 165 HD23 0.05 -0.03 0.09 -0.04 0.89 0.97 1iunA1 VAL 166 H 0.03 0.45 -0.27 -0.55 8.24 7.90 1iunA1 VAL 166 HA 0.04 0.02 0.52 -0.75 4.13 3.95 1iunA1 VAL 166 HB 0.03 0.13 0.18 -0.04 2.12 2.42 1iunA1 VAL 166 HG13 0.04 0.00 -0.11 -0.04 0.97 0.85 1iunA1 VAL 166 HG23 0.07 -0.03 -0.22 -0.04 0.95 0.73 1iunA1 THR 167 H 0.01 0.27 0.15 -0.55 8.28 8.16 1iunA1 THR 167 HA 0.00 0.22 0.63 -0.75 4.39 4.49 1iunA1 THR 167 HB -0.00 -0.08 0.11 -0.04 4.32 4.30 1iunA1 THR 167 HG23 -0.00 0.09 -0.04 -0.04 1.22 1.22 1iunA1 ASP 168 H 0.00 0.23 0.16 -0.55 8.40 8.24 1iunA1 ASP 168 HA 0.00 0.10 0.36 -0.75 4.63 4.34 1iunA1 ASP 168 HB2 0.00 -0.04 0.15 -0.04 2.71 2.78 1iunA1 ASP 168 HB3 0.00 0.04 0.02 -0.04 2.70 2.71 1iunA1 GLU 169 H 0.00 0.12 -0.12 -0.55 8.60 8.06 1iunA1 GLU 169 HA 0.01 0.07 0.36 -0.75 4.29 3.97 1iunA1 GLU 169 HB2 -0.00 0.03 0.10 -0.04 2.09 2.18 1iunA1 GLU 169 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.97 1iunA1 GLU 169 HG2 -0.01 0.05 -0.02 -0.04 2.34 2.33 1iunA1 GLU 169 HG3 -0.00 0.00 -0.18 -0.04 2.34 2.12 1iunA1 LEU 170 H -0.00 0.06 -0.27 -0.55 8.37 7.60 1iunA1 LEU 170 HA -0.02 0.02 0.34 -0.75 4.35 3.94 1iunA1 LEU 170 HB2 -0.02 -0.01 0.14 -0.04 1.64 1.71 1iunA1 LEU 170 HB3 0.00 0.12 0.17 -0.04 1.64 1.89 1iunA1 LEU 170 HG -0.00 0.00 -0.22 -0.04 1.64 1.38 1iunA1 LEU 170 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 1iunA1 LEU 170 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.85 1iunA1 ALA 171 H 0.01 0.56 -0.20 -0.55 8.40 8.23 1iunA1 ALA 171 HA 0.04 -0.01 0.31 -0.75 4.34 3.93 1iunA1 ALA 171 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1iunA1 ARG 172 H 0.03 0.68 0.01 -0.55 8.46 8.63 1iunA1 ARG 172 HA 0.12 -0.06 0.41 -0.75 4.34 4.06 1iunA1 ARG 172 HB2 0.03 -0.01 0.11 -0.04 1.90 2.00 1iunA1 ARG 172 HB3 0.04 0.06 0.17 -0.04 1.80 2.03 1iunA1 ARG 172 HG2 0.11 -0.02 -0.11 -0.04 1.67 1.62 1iunA1 ARG 172 HG3 0.08 -0.05 0.04 -0.04 1.67 1.70 1iunA1 ARG 172 HD2 0.04 0.00 -0.01 -0.04 3.22 3.21 1iunA1 ARG 172 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 1iunA1 LEU 173 H 0.03 0.67 0.02 -0.55 8.37 8.54 1iunA1 LEU 173 HA 0.01 -0.01 0.37 -0.75 4.35 3.97 1iunA1 LEU 173 HB2 -0.01 0.06 0.12 -0.04 1.64 1.77 1iunA1 LEU 173 HB3 -0.02 -0.01 -0.00 -0.04 1.64 1.57 1iunA1 LEU 173 HG 0.00 0.12 0.06 -0.04 1.64 1.78 1iunA1 LEU 173 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1iunA1 LEU 173 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1iunA1 ARG 174 H 0.01 0.60 -0.14 -0.55 8.46 8.38 1iunA1 ARG 174 HA -0.05 0.05 0.41 -0.75 4.34 3.99 1iunA1 ARG 174 HB2 0.00 0.06 0.07 -0.04 1.90 1.99 1iunA1 ARG 174 HB3 -0.06 -0.00 -0.04 -0.04 1.80 1.65 1iunA1 ARG 174 HG2 -0.04 0.15 0.02 -0.04 1.67 1.76 1iunA1 ARG 174 HG3 -0.07 -0.06 -0.04 -0.04 1.67 1.46 1iunA1 ARG 174 HD2 -0.06 -0.07 -0.12 -0.04 3.22 2.93 1iunA1 ARG 174 HD3 -0.14 -0.03 -0.04 -0.04 3.22 2.97 1iunA1 TYR 175 H 0.14 0.61 -0.13 -0.55 8.29 8.37 1iunA1 TYR 175 HA 0.04 -0.03 0.36 -0.75 4.56 4.17 1iunA1 TYR 175 HB2 0.06 -0.08 0.07 -0.04 3.06 3.06 1iunA1 TYR 175 HB3 0.02 0.22 0.26 -0.04 2.98 3.44 1iunA1 TYR 175 HD2 0.09 0.04 -0.05 -0.04 7.15 7.19 1iunA1 TYR 175 HE2 0.03 0.01 -0.04 -0.04 6.85 6.81 1iunA1 GLU 176 H -0.00 0.67 -0.09 -0.55 8.60 8.64 1iunA1 GLU 176 HA -0.40 -0.04 0.32 -0.75 4.29 3.42 1iunA1 GLU 176 HB2 -0.08 0.20 0.13 -0.04 2.09 2.30 1iunA1 GLU 176 HB3 -0.11 -0.04 -0.00 -0.04 1.99 1.80 1iunA1 GLU 176 HG2 0.07 0.33 0.04 -0.04 2.34 2.74 1iunA1 GLU 176 HG3 0.01 -0.08 -0.06 -0.04 2.34 2.17 1iunA1 ALA 177 H -0.14 0.40 -0.28 -0.55 8.40 7.83 1iunA1 ALA 177 HA -0.34 0.01 0.42 -0.75 4.34 3.68 1iunA1 ALA 177 HB3 -0.11 0.05 0.13 -0.04 1.41 1.45 1iunA1 SER 178 H -0.18 0.46 -0.17 -0.55 8.46 8.03 1iunA1 SER 178 HA -0.05 -0.05 0.38 -0.75 4.49 4.01 1iunA1 SER 178 HB2 0.13 -0.08 -0.01 -0.04 3.95 3.95 1iunA1 SER 178 HB3 -0.16 0.05 -0.06 -0.04 3.93 3.71 1iunA1 ILE 179 H -0.32 0.42 -0.44 -0.55 8.25 7.36 1iunA1 ILE 179 HA -0.07 0.09 0.94 -0.75 4.18 4.39 1iunA1 ILE 179 HB -0.12 -0.06 0.18 -0.04 1.89 1.86 1iunA1 ILE 179 HG12 -0.55 0.14 0.08 -0.04 1.49 1.12 1iunA1 ILE 179 HG13 -0.25 0.06 -0.08 -0.04 1.21 0.90 1iunA1 ILE 179 HG23 -0.22 0.00 -0.06 -0.04 0.93 0.61 1iunA1 ILE 179 HD13 -0.28 -0.06 -0.01 -0.04 0.88 0.50 1iunA1 GLN 180 H -0.46 0.41 -0.36 -0.55 8.47 7.51 1iunA1 GLN 180 HA -0.29 0.06 0.52 -0.75 4.36 3.90 1iunA1 GLN 180 HB2 -2.51 0.04 0.07 -0.04 2.15 -0.29 1iunA1 GLN 180 HB3 -0.85 0.01 0.08 -0.04 2.02 1.22 1iunA1 GLN 180 HG2 -0.66 0.06 0.25 -0.04 2.40 2.01 1iunA1 GLN 180 HG3 -0.97 -0.03 0.08 -0.04 2.39 1.43 1iunA1 GLN 180 HE21 -0.14 -0.11 -0.08 -0.04 6.97 6.59 1iunA1 GLN 180 HE22 -0.26 0.49 -0.19 -0.04 7.69 7.68 1iunA1 PRO 181 HA 0.03 -0.02 0.45 -0.51 4.44 4.39 1iunA1 PRO 181 HB2 0.07 0.04 0.16 -0.04 2.28 2.51 1iunA1 PRO 181 HB3 0.04 0.01 0.09 -0.04 2.02 2.12 1iunA1 PRO 181 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 1iunA1 PRO 181 HG3 -0.01 0.04 0.12 -0.04 2.03 2.14 1iunA1 PRO 181 HD2 -0.06 0.12 0.18 -0.04 3.68 3.87 1iunA1 PRO 181 HD3 -0.11 0.13 0.25 -0.04 3.65 3.88 1iunA1 GLY 182 H 0.07 0.11 0.24 -0.55 8.43 8.30 1iunA1 GLY 182 HA2 0.05 -0.06 0.37 -0.51 4.01 3.85 1iunA1 GLY 182 HA3 0.05 0.15 0.45 -0.51 4.01 4.14 1iunA1 PHE 183 H 0.35 0.54 -0.32 -0.55 8.34 8.36 1iunA1 PHE 183 HA -0.10 0.16 0.45 -0.75 4.62 4.38 1iunA1 PHE 183 HB2 -0.09 0.06 0.10 -0.04 3.15 3.17 1iunA1 PHE 183 HB3 -0.11 -0.08 0.07 -0.04 3.06 2.90 1iunA1 PHE 183 HD2 -0.16 -0.08 -0.26 -0.04 7.28 6.73 1iunA1 PHE 183 HE2 -0.36 -0.04 -0.05 -0.04 7.38 6.89 1iunA1 PHE 183 HZ -1.60 -0.16 -0.19 -0.04 7.32 5.33 1iunA1 GLN 184 H 0.16 0.24 0.14 -0.55 8.47 8.46 1iunA1 GLN 184 HA 0.25 0.05 0.45 -0.75 4.36 4.36 1iunA1 GLN 184 HB2 0.16 0.18 0.19 -0.04 2.15 2.63 1iunA1 GLN 184 HB3 0.10 -0.07 0.11 -0.04 2.02 2.12 1iunA1 GLN 184 HG2 0.11 -0.03 0.04 -0.04 2.40 2.48 1iunA1 GLN 184 HG3 0.12 0.01 -0.11 -0.04 2.39 2.37 1iunA1 GLN 184 HE21 0.38 0.27 -0.01 -0.04 6.97 7.57 1iunA1 GLN 184 HE22 0.16 -0.04 0.06 -0.04 7.69 7.82 1iunA1 GLU 185 H 0.07 -0.02 -0.45 -0.55 8.60 7.65 1iunA1 GLU 185 HA 0.02 0.04 0.30 -0.75 4.29 3.89 1iunA1 GLU 185 HB2 0.01 0.10 0.08 -0.04 2.09 2.24 1iunA1 GLU 185 HB3 -0.00 0.08 -0.02 -0.04 1.99 2.00 1iunA1 GLU 185 HG2 0.02 0.02 0.05 -0.04 2.34 2.38 1iunA1 GLU 185 HG3 0.02 0.04 0.03 -0.04 2.34 2.38 1iunA1 SER 186 H -0.05 0.43 -0.08 -0.55 8.46 8.21 1iunA1 SER 186 HA -0.11 0.04 0.43 -0.75 4.49 4.09 1iunA1 SER 186 HB2 -0.31 -0.00 0.07 -0.04 3.95 3.67 1iunA1 SER 186 HB3 -0.09 -0.06 0.11 -0.04 3.93 3.85 1iunA1 PHE 187 H 0.03 0.44 -0.22 -0.55 8.34 8.03 1iunA1 PHE 187 HA -0.33 0.05 0.43 -0.75 4.62 4.02 1iunA1 PHE 187 HB2 -0.12 0.04 0.10 -0.04 3.15 3.13 1iunA1 PHE 187 HB3 0.01 -0.01 0.16 -0.04 3.06 3.18 1iunA1 PHE 187 HD2 0.10 0.03 -0.10 -0.04 7.28 7.27 1iunA1 PHE 187 HE2 0.38 0.04 -0.15 -0.04 7.38 7.61 1iunA1 PHE 187 HZ 0.41 0.06 -0.12 -0.04 7.32 7.63 1iunA1 SER 188 H 0.02 0.72 -0.00 -0.55 8.46 8.66 1iunA1 SER 188 HA -0.28 0.14 0.55 -0.75 4.49 4.14 1iunA1 SER 188 HB2 -0.01 -0.08 0.15 -0.04 3.95 3.97 1iunA1 SER 188 HB3 0.08 0.01 0.13 -0.04 3.93 4.11 1iunA1 SER 189 H -0.24 0.28 -0.73 -0.55 8.46 7.23 1iunA1 SER 189 HA -0.15 0.09 0.75 -0.75 4.49 4.43 1iunA1 SER 189 HB2 -0.09 -0.10 0.13 -0.04 3.95 3.85 1iunA1 SER 189 HB3 -0.10 0.12 0.08 -0.04 3.93 3.99 1iunA1 MET 190 H -0.57 0.33 -0.22 -0.55 8.47 7.47 1iunA1 MET 190 HA -0.75 0.18 0.99 -0.75 4.52 4.18 1iunA1 MET 190 HB2 -1.11 0.12 0.17 -0.04 2.15 1.30 1iunA1 MET 190 HB3 -1.74 -0.12 -0.01 -0.04 2.03 0.11 1iunA1 MET 190 HG2 -0.73 -0.08 -0.02 -0.04 2.63 1.76 1iunA1 MET 190 HG3 -0.69 0.36 0.04 -0.04 2.56 2.23 1iunA1 MET 190 HE3 -0.91 0.04 -0.12 -0.04 2.10 1.08 1iunA1 PHE 191 H -0.65 0.24 -0.03 -0.55 8.34 7.35 1iunA1 PHE 191 HA -1.29 0.17 0.90 -0.75 4.62 3.65 1iunA1 PHE 191 HB2 -0.60 0.07 0.19 -0.04 3.15 2.77 1iunA1 PHE 191 HB3 -0.77 -0.10 0.12 -0.04 3.06 2.27 1iunA1 PHE 191 HD2 -1.15 0.05 0.01 -0.04 7.28 6.15 1iunA1 PHE 191 HE2 -0.21 -0.01 -0.06 -0.04 7.38 7.06 1iunA1 PHE 191 HZ -0.39 -0.05 -0.07 -0.04 7.32 6.77 1iunA1 PRO 192 HA 0.12 0.06 0.39 -0.51 4.44 4.50 1iunA1 PRO 192 HB2 0.14 -0.06 -0.04 -0.04 2.28 2.28 1iunA1 PRO 192 HB3 0.05 0.12 0.05 -0.04 2.02 2.19 1iunA1 PRO 192 HG2 0.53 -0.01 -0.02 -0.04 2.03 2.49 1iunA1 PRO 192 HG3 0.19 0.05 -0.05 -0.04 2.03 2.18 1iunA1 PRO 192 HD2 -0.18 0.22 -0.27 -0.04 3.68 3.41 1iunA1 PRO 192 HD3 -0.23 0.13 -0.57 -0.04 3.65 2.94 1iunA1 GLU 193 H 0.12 0.10 0.11 -0.55 8.60 8.39 1iunA1 GLU 193 HA 0.12 0.00 0.35 -0.75 4.29 4.01 1iunA1 GLU 193 HB2 0.07 -0.01 0.13 -0.04 2.09 2.24 1iunA1 GLU 193 HB3 0.07 0.03 0.07 -0.04 1.99 2.13 1iunA1 GLU 193 HG2 0.04 -0.03 0.02 -0.04 2.34 2.32 1iunA1 GLU 193 HG3 0.05 -0.01 -0.12 -0.04 2.34 2.22 1iunA1 PRO 194 HA 0.03 -0.07 0.61 -0.51 4.44 4.49 1iunA1 PRO 194 HB2 -0.10 -0.09 0.06 -0.04 2.28 2.11 1iunA1 PRO 194 HB3 -0.02 -0.00 0.13 -0.04 2.02 2.08 1iunA1 PRO 194 HG2 -0.10 0.06 0.12 -0.04 2.03 2.08 1iunA1 PRO 194 HG3 -0.04 0.00 0.07 -0.04 2.03 2.03 1iunA1 PRO 194 HD2 0.09 0.16 -0.19 -0.04 3.68 3.71 1iunA1 PRO 194 HD3 0.04 0.03 0.12 -0.04 3.65 3.79 1iunA1 ARG 195 H 0.07 -0.02 0.28 -0.55 8.46 8.24 1iunA1 ARG 195 HA 0.03 0.38 1.12 -0.75 4.34 5.12 1iunA1 ARG 195 HB2 0.29 -0.04 0.09 -0.04 1.90 2.20 1iunA1 ARG 195 HB3 0.66 -0.13 -0.04 -0.04 1.80 2.25 1iunA1 ARG 195 HG2 1.04 -0.07 -0.06 -0.04 1.67 2.53 1iunA1 ARG 195 HG3 0.57 0.27 -0.44 -0.04 1.67 2.03 1iunA1 ARG 195 HD2 0.26 0.27 -0.04 -0.04 3.22 3.67 1iunA1 ARG 195 HD3 0.37 -0.19 -0.04 -0.04 3.22 3.32 1iunA1 GLN 196 H 0.01 0.11 0.16 -0.55 8.47 8.21 1iunA1 GLN 196 HA 0.00 0.02 0.40 -0.75 4.36 4.03 1iunA1 GLN 196 HB2 -0.02 0.01 0.19 -0.04 2.15 2.29 1iunA1 GLN 196 HB3 -0.07 0.04 0.06 -0.04 2.02 2.01 1iunA1 GLN 196 HG2 -0.04 0.04 0.02 -0.04 2.40 2.39 1iunA1 GLN 196 HG3 -0.05 0.03 -0.09 -0.04 2.39 2.24 1iunA1 GLN 196 HE21 -0.16 0.19 0.01 -0.04 6.97 6.97 1iunA1 GLN 196 HE22 -0.07 -0.00 0.03 -0.04 7.69 7.61 1iunA1 ARG 197 H -0.27 0.08 -0.63 -0.55 8.46 7.08 1iunA1 ARG 197 HA -0.19 0.03 0.32 -0.75 4.34 3.75 1iunA1 ARG 197 HB2 -1.44 0.10 0.00 -0.04 1.90 0.52 1iunA1 ARG 197 HB3 -0.54 0.02 0.01 -0.04 1.80 1.25 1iunA1 ARG 197 HG2 -0.36 0.00 -0.05 -0.04 1.67 1.22 1iunA1 ARG 197 HG3 -0.36 -0.26 -0.18 -0.04 1.67 0.83 1iunA1 ARG 197 HD2 -0.37 -0.07 -0.13 -0.04 3.22 2.61 1iunA1 ARG 197 HD3 -1.24 0.17 -0.03 -0.04 3.22 2.08 1iunA1 TRP 198 H -0.55 0.32 -0.02 -0.55 7.97 7.18 1iunA1 TRP 198 HA 0.13 0.04 0.40 -0.75 4.62 4.43 1iunA1 TRP 198 HB2 0.04 0.02 0.13 -0.04 3.23 3.37 1iunA1 TRP 198 HB3 0.06 -0.01 0.04 -0.04 3.23 3.27 1iunA1 TRP 198 HD1 0.03 -0.03 0.06 -0.04 7.22 7.25 1iunA1 TRP 198 HE1 -0.01 0.19 -0.10 -0.04 10.20 10.23 1iunA1 TRP 198 HE3 0.09 -0.11 -0.01 -0.04 7.59 7.51 1iunA1 TRP 198 HZ2 -0.05 0.01 0.01 -0.04 7.44 7.37 1iunA1 TRP 198 HZ3 0.02 -0.05 0.00 -0.04 7.13 7.06 1iunA1 TRP 198 HH2 -0.03 -0.03 0.02 -0.04 7.19 7.11 1iunA1 ILE 199 H 0.34 0.31 -0.19 -0.55 8.25 8.15 1iunA1 ILE 199 HA 0.31 0.00 0.39 -0.75 4.18 4.13 1iunA1 ILE 199 HB -0.10 0.11 0.15 -0.04 1.89 2.00 1iunA1 ILE 199 HG12 0.12 -0.03 0.01 -0.04 1.49 1.55 1iunA1 ILE 199 HG13 0.39 0.06 -0.00 -0.04 1.21 1.62 1iunA1 ILE 199 HG23 -0.61 -0.00 -0.08 -0.04 0.93 0.20 1iunA1 ILE 199 HD13 -0.49 -0.02 0.02 -0.04 0.88 0.35 1iunA1 ASP 200 H 0.05 0.54 -0.11 -0.55 8.40 8.33 1iunA1 ASP 200 HA 0.04 -0.07 0.35 -0.75 4.63 4.20 1iunA1 ASP 200 HB2 0.01 0.20 0.16 -0.04 2.71 3.04 1iunA1 ASP 200 HB3 0.02 -0.05 0.03 -0.04 2.70 2.66 1iunA1 ALA 201 H 0.20 0.46 -0.18 -0.55 8.40 8.33 1iunA1 ALA 201 HA 0.16 0.03 0.47 -0.75 4.34 4.24 1iunA1 ALA 201 HB3 0.34 -0.01 0.09 -0.04 1.41 1.79 1iunA1 LEU 202 H 0.26 0.40 -0.26 -0.55 8.37 8.22 1iunA1 LEU 202 HA 0.24 0.04 0.64 -0.75 4.35 4.51 1iunA1 LEU 202 HB2 0.31 0.15 0.15 -0.04 1.64 2.21 1iunA1 LEU 202 HB3 0.22 -0.18 -0.03 -0.04 1.64 1.60 1iunA1 LEU 202 HG 0.19 -0.03 0.01 -0.04 1.64 1.76 1iunA1 LEU 202 HD13 0.52 0.03 -0.11 -0.04 0.93 1.33 1iunA1 LEU 202 HD23 0.46 -0.03 -0.02 -0.04 0.89 1.26 1iunA1 ALA 203 H 0.14 0.26 -0.33 -0.55 8.40 7.93 1iunA1 ALA 203 HA 0.12 -0.16 0.26 -0.75 4.34 3.81 1iunA1 ALA 203 HB3 0.09 0.03 -0.21 -0.04 1.41 1.28 1iunA1 SER 204 H 0.09 0.72 0.20 -0.55 8.46 8.92 1iunA1 SER 204 HA 0.07 0.12 0.83 -0.75 4.49 4.76 1iunA1 SER 204 HB2 0.07 0.07 0.09 -0.04 3.95 4.14 1iunA1 SER 204 HB3 0.06 -0.06 0.03 -0.04 3.93 3.92 1iunA1 SER 205 H 0.05 0.12 0.12 -0.55 8.46 8.21 1iunA1 SER 205 HA 0.04 0.07 0.39 -0.75 4.49 4.24 1iunA1 SER 205 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 1iunA1 SER 205 HB3 0.04 0.11 0.14 -0.04 3.93 4.18 1iunA1 ASP 206 H 0.04 0.12 0.18 -0.55 8.40 8.19 1iunA1 ASP 206 HA 0.04 0.16 0.41 -0.75 4.63 4.48 1iunA1 ASP 206 HB2 0.03 -0.08 0.15 -0.04 2.71 2.77 1iunA1 ASP 206 HB3 0.03 0.10 -0.00 -0.04 2.70 2.78 1iunA1 GLU 207 H 0.03 0.01 -0.11 -0.55 8.60 7.98 1iunA1 GLU 207 HA 0.02 0.12 0.28 -0.75 4.29 3.97 1iunA1 GLU 207 HB2 0.02 -0.06 0.03 -0.04 2.09 2.04 1iunA1 GLU 207 HB3 0.02 0.09 0.00 -0.04 1.99 2.06 1iunA1 GLU 207 HG2 0.02 0.06 0.02 -0.04 2.34 2.39 1iunA1 GLU 207 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 1iunA1 ASP 208 H 0.03 -0.05 -0.28 -0.55 8.40 7.55 1iunA1 ASP 208 HA 0.03 0.07 0.31 -0.75 4.63 4.28 1iunA1 ASP 208 HB2 0.04 0.02 0.09 -0.04 2.71 2.82 1iunA1 ASP 208 HB3 0.04 0.08 -0.03 -0.04 2.70 2.74 1iunA1 ILE 209 H 0.04 0.50 -0.17 -0.55 8.25 8.07 1iunA1 ILE 209 HA 0.04 -0.02 0.30 -0.75 4.18 3.74 1iunA1 ILE 209 HB 0.04 0.07 0.04 -0.04 1.89 2.00 1iunA1 ILE 209 HG12 0.05 -0.06 -0.02 -0.04 1.49 1.42 1iunA1 ILE 209 HG13 0.05 0.21 -0.09 -0.04 1.21 1.34 1iunA1 ILE 209 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 1iunA1 ILE 209 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.86 1iunA1 LYS 210 H 0.03 0.45 -0.34 -0.55 8.42 8.00 1iunA1 LYS 210 HA 0.02 0.26 0.43 -0.75 4.32 4.28 1iunA1 LYS 210 HB2 0.02 0.08 0.08 -0.04 1.87 2.01 1iunA1 LYS 210 HB3 0.02 -0.06 0.14 -0.04 1.79 1.84 1iunA1 LYS 210 HG2 0.02 0.15 0.08 -0.04 1.46 1.67 1iunA1 LYS 210 HG3 0.02 0.12 0.02 -0.04 1.46 1.58 1iunA1 LYS 210 HD2 0.02 -0.08 -0.05 -0.04 1.69 1.53 1iunA1 LYS 210 HD3 0.01 0.00 0.00 -0.04 1.68 1.66 1iunA1 LYS 210 HE2 0.02 0.07 -0.05 -0.04 2.99 2.98 1iunA1 LYS 210 HE3 0.02 -0.11 -0.12 -0.04 2.99 2.74 1iunA1 THR 211 H 0.03 0.57 -0.46 -0.55 8.28 7.87 1iunA1 THR 211 HA 0.02 0.01 0.59 -0.75 4.39 4.25 1iunA1 THR 211 HB 0.03 0.16 0.20 -0.04 4.32 4.66 1iunA1 THR 211 HG23 0.02 -0.04 -0.07 -0.04 1.22 1.08 1iunA1 LEU 212 H 0.03 0.17 -0.05 -0.55 8.37 7.98 1iunA1 LEU 212 HA 0.04 0.04 0.37 -0.75 4.35 4.04 1iunA1 LEU 212 HB2 0.04 0.15 0.16 -0.04 1.64 1.95 1iunA1 LEU 212 HB3 0.05 -0.08 0.01 -0.04 1.64 1.58 1iunA1 LEU 212 HG 0.04 -0.02 0.06 -0.04 1.64 1.69 1iunA1 LEU 212 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 1iunA1 LEU 212 HD23 0.05 0.01 -0.12 -0.04 0.89 0.78 1iunA1 PRO 213 HA 0.03 0.12 0.71 -0.51 4.44 4.79 1iunA1 PRO 213 HB2 0.03 -0.05 0.13 -0.04 2.28 2.35 1iunA1 PRO 213 HB3 0.02 0.05 0.14 -0.04 2.02 2.19 1iunA1 PRO 213 HG2 0.03 0.05 -0.04 -0.04 2.03 2.04 1iunA1 PRO 213 HG3 0.03 -0.01 0.06 -0.04 2.03 2.06 1iunA1 PRO 213 HD2 0.04 0.06 0.22 -0.04 3.68 3.95 1iunA1 PRO 213 HD3 0.03 0.21 0.12 -0.04 3.65 3.97 1iunA1 ASN 214 H 0.05 0.02 -0.20 -0.55 8.53 7.85 1iunA1 ASN 214 HA 0.06 0.06 0.49 -0.75 4.76 4.62 1iunA1 ASN 214 HB2 0.08 -0.12 -0.11 -0.04 2.88 2.70 1iunA1 ASN 214 HB3 0.09 0.28 0.09 -0.04 2.79 3.21 1iunA1 ASN 214 HD21 0.05 0.00 0.03 -0.04 7.03 7.07 1iunA1 ASN 214 HD22 0.06 0.51 -0.03 -0.04 7.74 8.24 1iunA1 GLU 215 H 0.09 0.09 0.16 -0.55 8.60 8.40 1iunA1 GLU 215 HA 0.13 0.23 0.57 -0.75 4.29 4.47 1iunA1 GLU 215 HB2 0.06 0.00 0.17 -0.04 2.09 2.28 1iunA1 GLU 215 HB3 0.09 -0.11 0.13 -0.04 1.99 2.07 1iunA1 GLU 215 HG2 0.06 -0.03 -0.00 -0.04 2.34 2.32 1iunA1 GLU 215 HG3 0.42 0.02 -0.04 -0.04 2.34 2.69 1iunA1 THR 216 H 0.12 0.79 0.45 -0.55 8.28 9.09 1iunA1 THR 216 HA 0.17 0.25 1.14 -0.75 4.39 5.19 1iunA1 THR 216 HB 0.02 -0.03 -0.09 -0.04 4.32 4.17 1iunA1 THR 216 HG23 0.01 -0.05 -0.24 -0.04 1.22 0.90 1iunA1 LEU 217 H -0.25 0.67 0.35 -0.55 8.37 8.60 1iunA1 LEU 217 HA -0.41 0.16 0.98 -0.75 4.35 4.33 1iunA1 LEU 217 HB2 -1.92 0.07 0.00 -0.04 1.64 -0.24 1iunA1 LEU 217 HB3 -0.59 -0.13 0.15 -0.04 1.64 1.03 1iunA1 LEU 217 HG -0.72 0.05 -0.07 -0.04 1.64 0.86 1iunA1 LEU 217 HD13 -0.51 -0.02 -0.19 -0.04 0.93 0.17 1iunA1 LEU 217 HD23 -0.27 -0.02 -0.26 -0.04 0.89 0.30 1iunA1 ILE 218 H -0.13 0.80 0.30 -0.55 8.25 8.67 1iunA1 ILE 218 HA -0.02 0.17 1.02 -0.75 4.18 4.59 1iunA1 ILE 218 HB -0.03 0.02 0.23 -0.04 1.89 2.06 1iunA1 ILE 218 HG12 0.01 -0.05 -0.10 -0.04 1.49 1.30 1iunA1 ILE 218 HG13 -0.04 0.00 -0.22 -0.04 1.21 0.92 1iunA1 ILE 218 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.79 1iunA1 ILE 218 HD13 0.00 0.03 -0.28 -0.04 0.88 0.59 1iunA1 ILE 219 H 0.04 0.82 0.45 -0.55 8.25 9.01 1iunA1 ILE 219 HA 0.02 0.44 1.16 -0.75 4.18 5.04 1iunA1 ILE 219 HB 0.22 -0.10 0.05 -0.04 1.89 2.01 1iunA1 ILE 219 HG12 -0.12 0.08 -0.19 -0.04 1.49 1.21 1iunA1 ILE 219 HG13 -0.10 0.01 -0.45 -0.04 1.21 0.63 1iunA1 ILE 219 HG23 0.31 -0.01 -0.12 -0.04 0.93 1.07 1iunA1 ILE 219 HD13 -0.20 -0.01 -0.15 -0.04 0.88 0.48 1iunA1 HIS 220 H 0.11 0.60 0.40 -0.55 8.41 8.98 1iunA1 HIS 220 HA 0.03 0.01 0.85 -0.75 4.63 4.76 1iunA1 HIS 220 HB2 -0.01 0.02 -0.31 -0.04 3.26 2.92 1iunA1 HIS 220 HB3 -0.02 0.01 -0.04 -0.04 3.20 3.11 1iunA1 HIS 220 HD2 -0.02 0.36 0.11 -0.04 6.97 7.37 1iunA1 HIS 220 HE1 -0.12 0.08 -0.37 -0.04 7.75 7.30 1iunA1 GLY 221 H 0.10 0.16 0.21 -0.55 8.43 8.36 1iunA1 GLY 221 HA2 0.20 0.06 0.86 -0.51 4.01 4.63 1iunA1 GLY 221 HA3 0.11 0.28 0.23 -0.51 4.01 4.13 1iunA1 ARG 222 H 0.06 0.85 0.40 -0.55 8.46 9.21 1iunA1 ARG 222 HA -0.02 0.03 0.39 -0.75 4.34 3.99 1iunA1 ARG 222 HB2 -0.02 0.07 0.09 -0.04 1.90 2.00 1iunA1 ARG 222 HB3 -0.04 -0.20 0.27 -0.04 1.80 1.79 1iunA1 ARG 222 HG2 -0.02 0.02 -0.16 -0.04 1.67 1.46 1iunA1 ARG 222 HG3 -0.04 0.01 0.07 -0.04 1.67 1.67 1iunA1 ARG 222 HD2 -0.03 0.04 0.00 -0.04 3.22 3.19 1iunA1 ARG 222 HD3 -0.04 0.04 0.00 -0.04 3.22 3.18 1iunA1 GLU 223 H 0.01 0.23 -0.06 -0.55 8.60 8.23 1iunA1 GLU 223 HA 0.03 0.20 0.72 -0.75 4.29 4.49 1iunA1 GLU 223 HB2 0.11 0.02 -0.09 -0.04 2.09 2.10 1iunA1 GLU 223 HB3 0.15 0.04 0.10 -0.04 1.99 2.24 1iunA1 GLU 223 HG2 0.28 0.03 -0.00 -0.04 2.34 2.61 1iunA1 GLU 223 HG3 0.08 0.08 -0.03 -0.04 2.34 2.44 1iunA1 ASP 224 H 0.09 0.46 -0.48 -0.55 8.40 7.92 1iunA1 ASP 224 HA 0.01 -0.20 0.21 -0.75 4.63 3.90 1iunA1 ASP 224 HB2 0.20 0.08 0.15 -0.04 2.71 3.09 1iunA1 ASP 224 HB3 0.25 0.12 0.12 -0.04 2.70 3.15 1iunA1 GLN 225 H -0.11 0.09 0.25 -0.55 8.47 8.16 1iunA1 GLN 225 HA -0.09 0.19 0.73 -0.75 4.36 4.44 1iunA1 GLN 225 HB2 -0.16 0.33 0.22 -0.04 2.15 2.49 1iunA1 GLN 225 HB3 -0.13 -0.14 0.16 -0.04 2.02 1.87 1iunA1 GLN 225 HG2 -0.02 0.15 0.09 -0.04 2.40 2.58 1iunA1 GLN 225 HG3 -0.05 0.02 0.10 -0.04 2.39 2.42 1iunA1 GLN 225 HE21 -0.01 -0.10 -0.04 -0.04 6.97 6.79 1iunA1 GLN 225 HE22 0.01 0.42 -0.09 -0.04 7.69 7.98 1iunA1 VAL 226 H -0.31 -0.02 -0.06 -0.55 8.24 7.29 1iunA1 VAL 226 HA -0.35 0.01 0.81 -0.75 4.13 3.85 1iunA1 VAL 226 HB -0.83 -0.06 0.12 -0.04 2.12 1.31 1iunA1 VAL 226 HG13 -0.58 0.01 -0.11 -0.04 0.97 0.24 1iunA1 VAL 226 HG23 -1.12 0.01 -0.14 -0.04 0.95 -0.34 1iunA1 VAL 227 H -0.25 0.03 0.03 -0.55 8.24 7.49 1iunA1 VAL 227 HA -0.50 0.22 0.79 -0.75 4.13 3.89 1iunA1 VAL 227 HB -0.11 -0.11 0.16 -0.04 2.12 2.01 1iunA1 VAL 227 HG13 -0.30 0.08 -0.20 -0.04 0.97 0.50 1iunA1 VAL 227 HG23 -0.21 0.03 -0.03 -0.04 0.95 0.69 1iunA1 PRO 228 HA -0.09 0.18 0.43 -0.51 4.44 4.45 1iunA1 PRO 228 HB2 -0.12 -0.12 0.01 -0.04 2.28 2.01 1iunA1 PRO 228 HB3 -0.10 0.11 0.07 -0.04 2.02 2.06 1iunA1 PRO 228 HG2 -0.36 -0.07 0.05 -0.04 2.03 1.61 1iunA1 PRO 228 HG3 -0.14 0.11 0.02 -0.04 2.03 1.98 1iunA1 PRO 228 HD2 -1.18 0.11 0.18 -0.04 3.68 2.75 1iunA1 PRO 228 HD3 -0.30 0.23 0.09 -0.04 3.65 3.63 1iunA1 LEU 229 H -0.19 0.30 0.20 -0.55 8.37 8.13 1iunA1 LEU 229 HA -1.26 0.05 0.38 -0.75 4.35 2.77 1iunA1 LEU 229 HB2 -0.22 0.19 0.22 -0.04 1.64 1.78 1iunA1 LEU 229 HB3 -0.19 -0.01 0.06 -0.04 1.64 1.45 1iunA1 LEU 229 HG -0.23 0.03 -0.05 -0.04 1.64 1.35 1iunA1 LEU 229 HD13 -0.11 0.02 -0.02 -0.04 0.93 0.78 1iunA1 LEU 229 HD23 -0.27 -0.02 -0.06 -0.04 0.89 0.50 1iunA1 SER 230 H -0.15 0.10 -0.28 -0.55 8.46 7.58 1iunA1 SER 230 HA -0.09 0.06 0.30 -0.75 4.49 4.00 1iunA1 SER 230 HB2 -0.03 0.06 0.01 -0.04 3.95 3.95 1iunA1 SER 230 HB3 -0.06 0.02 0.06 -0.04 3.93 3.91 1iunA1 SER 231 H -0.15 0.56 -0.56 -0.55 8.46 7.76 1iunA1 SER 231 HA 0.01 0.10 0.41 -0.75 4.49 4.25 1iunA1 SER 231 HB2 -0.27 -0.07 -0.00 -0.04 3.95 3.56 1iunA1 SER 231 HB3 -0.11 0.10 -0.04 -0.04 3.93 3.84 1iunA1 SER 232 H -0.11 0.35 -0.07 -0.55 8.46 8.08 1iunA1 SER 232 HA 0.05 0.11 0.52 -0.75 4.49 4.42 1iunA1 SER 232 HB2 -0.07 0.06 0.06 -0.04 3.95 3.96 1iunA1 SER 232 HB3 0.05 0.02 -0.13 -0.04 3.93 3.83 1iunA1 LEU 233 H -0.10 0.49 -0.09 -0.55 8.37 8.13 1iunA1 LEU 233 HA -0.05 0.06 0.30 -0.75 4.35 3.90 1iunA1 LEU 233 HB2 -0.06 0.09 0.03 -0.04 1.64 1.66 1iunA1 LEU 233 HB3 -0.05 0.03 -0.04 -0.04 1.64 1.53 1iunA1 LEU 233 HG -0.13 0.09 -0.13 -0.04 1.64 1.43 1iunA1 LEU 233 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.72 1iunA1 LEU 233 HD23 -0.08 -0.00 -0.07 -0.04 0.89 0.70 1iunA1 ARG 234 H -0.02 0.29 -0.54 -0.55 8.46 7.64 1iunA1 ARG 234 HA 0.00 0.04 0.35 -0.75 4.34 3.99 1iunA1 ARG 234 HB2 0.02 0.18 0.14 -0.04 1.90 2.20 1iunA1 ARG 234 HB3 0.04 0.06 -0.02 -0.04 1.80 1.84 1iunA1 ARG 234 HG2 0.02 -0.03 0.01 -0.04 1.67 1.63 1iunA1 ARG 234 HG3 0.04 -0.01 -0.01 -0.04 1.67 1.65 1iunA1 ARG 234 HD2 0.04 -0.03 -0.04 -0.04 3.22 3.15 1iunA1 ARG 234 HD3 0.03 -0.00 -0.12 -0.04 3.22 3.09 1iunA1 LEU 235 H 0.02 0.33 -0.18 -0.55 8.37 7.99 1iunA1 LEU 235 HA 0.03 -0.00 0.37 -0.75 4.35 4.00 1iunA1 LEU 235 HB2 0.03 0.06 0.09 -0.04 1.64 1.78 1iunA1 LEU 235 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.59 1iunA1 LEU 235 HG 0.06 0.18 0.01 -0.04 1.64 1.85 1iunA1 LEU 235 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.77 1iunA1 LEU 235 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.77 1iunA1 GLY 236 H -0.00 0.47 -0.50 -0.55 8.43 7.85 1iunA1 GLY 236 HA2 -0.01 0.02 0.26 -0.51 4.01 3.77 1iunA1 GLY 236 HA3 -0.02 -0.06 0.19 -0.51 4.01 3.61 1iunA1 GLU 237 H 0.00 0.28 -0.49 -0.55 8.60 7.85 1iunA1 GLU 237 HA -0.00 0.07 0.60 -0.75 4.29 4.21 1iunA1 GLU 237 HB2 0.01 0.12 0.20 -0.04 2.09 2.38 1iunA1 GLU 237 HB3 0.00 -0.07 -0.03 -0.04 1.99 1.85 1iunA1 GLU 237 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.24 1iunA1 GLU 237 HG3 -0.01 0.09 -0.03 -0.04 2.34 2.35 1iunA1 LEU 238 H 0.02 0.40 0.07 -0.55 8.37 8.31 1iunA1 LEU 238 HA 0.02 -0.01 0.33 -0.75 4.35 3.93 1iunA1 LEU 238 HB2 0.03 -0.02 0.09 -0.04 1.64 1.69 1iunA1 LEU 238 HB3 0.03 -0.02 -0.12 -0.04 1.64 1.48 1iunA1 LEU 238 HG 0.03 0.12 -0.00 -0.04 1.64 1.74 1iunA1 LEU 238 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.83 1iunA1 LEU 238 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.84 1iunA1 ILE 239 H 0.02 0.49 -0.06 -0.55 8.25 8.15 1iunA1 ILE 239 HA 0.03 0.13 0.44 -0.75 4.18 4.03 1iunA1 ILE 239 HB 0.02 0.03 -0.05 -0.04 1.89 1.85 1iunA1 ILE 239 HG12 0.04 0.08 -0.04 -0.04 1.49 1.52 1iunA1 ILE 239 HG13 0.03 -0.09 -0.02 -0.04 1.21 1.09 1iunA1 ILE 239 HG23 0.03 -0.03 -0.30 -0.04 0.93 0.59 1iunA1 ILE 239 HD13 0.04 -0.04 -0.11 -0.04 0.88 0.73 1iunA1 ASP 240 H 0.03 0.23 0.13 -0.55 8.40 8.24 1iunA1 ASP 240 HA 0.01 0.16 0.51 -0.75 4.63 4.56 1iunA1 ASP 240 HB2 0.02 0.10 0.13 -0.04 2.71 2.92 1iunA1 ASP 240 HB3 0.02 0.00 0.19 -0.04 2.70 2.87 1iunA1 ARG 241 H 0.03 0.22 -0.03 -0.55 8.46 8.13 1iunA1 ARG 241 HA 0.03 0.10 0.56 -0.75 4.34 4.27 1iunA1 ARG 241 HB2 0.06 0.18 -0.11 -0.04 1.90 1.98 1iunA1 ARG 241 HB3 0.06 -0.09 0.13 -0.04 1.80 1.86 1iunA1 ARG 241 HG2 0.03 -0.04 -0.02 -0.04 1.67 1.61 1iunA1 ARG 241 HG3 0.03 -0.03 -0.01 -0.04 1.67 1.61 1iunA1 ARG 241 HD2 0.04 0.38 -0.05 -0.04 3.22 3.55 1iunA1 ARG 241 HD3 0.04 -0.10 0.00 -0.04 3.22 3.12 1iunA1 ALA 242 H 0.01 0.63 -0.37 -0.55 8.40 8.13 1iunA1 ALA 242 HA -0.01 0.25 1.11 -0.75 4.34 4.94 1iunA1 ALA 242 HB3 -0.01 0.02 -0.18 -0.04 1.41 1.20 1iunA1 GLN 243 H -0.10 0.54 0.42 -0.55 8.47 8.78 1iunA1 GLN 243 HA -0.05 0.16 0.84 -0.75 4.36 4.55 1iunA1 GLN 243 HB2 -0.21 -0.05 0.15 -0.04 2.15 2.00 1iunA1 GLN 243 HB3 -0.10 -0.04 0.03 -0.04 2.02 1.87 1iunA1 GLN 243 HG2 -0.03 0.04 -0.02 -0.04 2.40 2.36 1iunA1 GLN 243 HG3 -0.04 0.07 -0.15 -0.04 2.39 2.23 1iunA1 GLN 243 HE21 0.07 -0.02 -0.05 -0.04 6.97 6.93 1iunA1 GLN 243 HE22 0.06 0.05 -0.08 -0.04 7.69 7.69 1iunA1 LEU 244 H -0.06 0.25 0.18 -0.55 8.37 8.19 1iunA1 LEU 244 HA -0.06 0.19 1.00 -0.75 4.35 4.73 1iunA1 LEU 244 HB2 -0.05 0.09 -0.10 -0.04 1.64 1.54 1iunA1 LEU 244 HB3 -0.07 -0.02 0.10 -0.04 1.64 1.62 1iunA1 LEU 244 HG -0.05 0.02 -0.12 -0.04 1.64 1.46 1iunA1 LEU 244 HD13 -0.09 -0.03 -0.23 -0.04 0.93 0.54 1iunA1 LEU 244 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.70 1iunA1 HIS 245 H -0.03 0.80 0.31 -0.55 8.41 8.94 1iunA1 HIS 245 HA -0.19 0.15 0.89 -0.75 4.63 4.72 1iunA1 HIS 245 HB2 -0.22 0.04 -0.17 -0.04 3.26 2.88 1iunA1 HIS 245 HB3 -0.28 -0.05 0.08 -0.04 3.20 2.90 1iunA1 HIS 245 HD2 -1.37 -0.13 -0.49 -0.04 6.97 4.94 1iunA1 HIS 245 HE1 -0.11 0.00 -0.02 -0.04 7.75 7.57 1iunA1 VAL 246 H -0.40 0.23 0.13 -0.55 8.24 7.66 1iunA1 VAL 246 HA -0.07 0.30 1.15 -0.75 4.13 4.76 1iunA1 VAL 246 HB -0.14 -0.01 0.04 -0.04 2.12 1.96 1iunA1 VAL 246 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 1iunA1 VAL 246 HG23 -0.10 0.00 -0.15 -0.04 0.95 0.66 1iunA1 PHE 247 H 0.13 0.49 0.38 -0.55 8.34 8.79 1iunA1 PHE 247 HA 0.03 0.18 0.83 -0.75 4.62 4.90 1iunA1 PHE 247 HB2 0.04 -0.09 0.09 -0.04 3.15 3.16 1iunA1 PHE 247 HB3 0.02 0.11 -0.05 -0.04 3.06 3.09 1iunA1 PHE 247 HD2 0.11 -0.02 -0.06 -0.04 7.28 7.27 1iunA1 PHE 247 HE2 0.12 -0.00 -0.12 -0.04 7.38 7.34 1iunA1 PHE 247 HZ -0.11 0.03 -0.30 -0.04 7.32 6.90 1iunA1 GLY 248 H 0.11 0.21 0.17 -0.55 8.43 8.38 1iunA1 GLY 248 HA2 -0.04 0.04 0.79 -0.51 4.01 4.29 1iunA1 GLY 248 HA3 -0.03 0.11 0.33 -0.51 4.01 3.91 1iunA1 ARG 249 H -0.22 0.14 0.17 -0.55 8.46 7.99 1iunA1 ARG 249 HA -1.26 0.03 0.31 -0.75 4.34 2.67 1iunA1 ARG 249 HB2 -0.23 0.19 0.09 -0.04 1.90 1.91 1iunA1 ARG 249 HB3 -0.52 -0.01 0.16 -0.04 1.80 1.39 1iunA1 ARG 249 HG2 -0.15 0.01 0.02 -0.04 1.67 1.51 1iunA1 ARG 249 HG3 -0.10 -0.05 -0.28 -0.04 1.67 1.19 1iunA1 ARG 249 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 1iunA1 ARG 249 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.18 1iunA1 CYS 250 H -0.25 0.07 -0.14 -0.55 8.50 7.63 1iunA1 CYS 250 HA -0.07 0.09 0.73 -0.75 4.58 4.58 1iunA1 CYS 250 HB2 -0.03 0.19 -0.36 -0.04 2.97 2.73 1iunA1 CYS 250 HB3 0.07 -0.04 -0.13 -0.04 2.97 2.83 1iunA1 GLY 251 H 0.09 0.03 -0.01 -0.55 8.43 7.99 1iunA1 GLY 251 HA2 0.08 0.21 0.31 -0.51 4.01 4.10 1iunA1 GLY 251 HA3 0.09 0.20 0.26 -0.51 4.01 4.06 1iunA1 HIS 252 H -0.00 0.56 0.29 -0.55 8.41 8.71 1iunA1 HIS 252 HA -0.15 0.07 0.59 -0.75 4.63 4.39 1iunA1 HIS 252 HB2 -0.39 -0.13 0.24 -0.04 3.26 2.94 1iunA1 HIS 252 HB3 -0.48 0.06 0.25 -0.04 3.20 2.98 1iunA1 HIS 252 HD2 -0.51 0.01 -0.13 -0.04 6.97 6.28 1iunA1 HIS 252 HE1 -0.15 0.33 0.16 -0.04 7.75 8.05 1iunA1 TRP 253 H 0.10 0.24 -0.04 -0.55 7.97 7.72 1iunA1 TRP 253 HA -0.23 0.14 0.47 -0.75 4.62 4.24 1iunA1 TRP 253 HB2 -0.01 0.03 0.10 -0.04 3.23 3.31 1iunA1 TRP 253 HB3 -0.14 -0.09 0.16 -0.04 3.23 3.11 1iunA1 TRP 253 HD1 -0.15 0.00 -0.04 -0.04 7.22 6.99 1iunA1 TRP 253 HE1 -0.06 -0.03 -0.04 -0.04 10.20 10.03 1iunA1 TRP 253 HE3 -0.05 -0.05 -0.06 -0.04 7.59 7.40 1iunA1 TRP 253 HZ2 -0.55 0.01 -0.08 -0.04 7.44 6.77 1iunA1 TRP 253 HZ3 -0.24 0.03 -0.03 -0.04 7.13 6.85 1iunA1 TRP 253 HH2 -0.63 0.07 -0.07 -0.04 7.19 6.52 1iunA1 THR 254 H -0.10 0.77 0.17 -0.55 8.28 8.57 1iunA1 THR 254 HA -0.03 0.02 0.17 -0.75 4.39 3.79 1iunA1 THR 254 HB 0.02 0.01 0.03 -0.04 4.32 4.33 1iunA1 THR 254 HG23 0.39 0.02 -0.29 -0.04 1.22 1.29 1iunA1 GLN 255 H -0.34 0.10 -0.33 -0.55 8.47 7.35 1iunA1 GLN 255 HA -0.66 0.12 0.19 -0.75 4.36 3.25 1iunA1 GLN 255 HB2 -0.67 0.04 -0.00 -0.04 2.15 1.48 1iunA1 GLN 255 HB3 -0.99 -0.01 -0.02 -0.04 2.02 0.95 1iunA1 GLN 255 HG2 -0.39 0.02 -0.41 -0.04 2.40 1.57 1iunA1 GLN 255 HG3 -0.48 0.16 -0.02 -0.04 2.39 2.00 1iunA1 GLN 255 HE21 -0.51 -0.12 0.00 -0.04 6.97 6.30 1iunA1 GLN 255 HE22 -0.90 0.46 0.09 -0.04 7.69 7.30 1iunA1 ILE 256 H -0.14 0.36 -0.47 -0.55 8.25 7.46 1iunA1 ILE 256 HA -0.17 0.20 0.78 -0.75 4.18 4.24 1iunA1 ILE 256 HB -0.02 -0.06 0.16 -0.04 1.89 1.93 1iunA1 ILE 256 HG12 -0.43 -0.12 -0.10 -0.04 1.49 0.80 1iunA1 ILE 256 HG13 -0.67 0.02 -0.01 -0.04 1.21 0.51 1iunA1 ILE 256 HG23 -0.13 0.01 -0.10 -0.04 0.93 0.68 1iunA1 ILE 256 HD13 -0.39 0.05 -0.11 -0.04 0.88 0.39 1iunA1 GLU 257 H 0.01 0.33 0.10 -0.55 8.60 8.49 1iunA1 GLU 257 HA -0.02 0.08 0.38 -0.75 4.29 3.98 1iunA1 GLU 257 HB2 -0.01 0.02 -0.03 -0.04 2.09 2.02 1iunA1 GLU 257 HB3 0.01 0.06 0.12 -0.04 1.99 2.14 1iunA1 GLU 257 HG2 0.08 0.07 0.08 -0.04 2.34 2.53 1iunA1 GLU 257 HG3 0.12 0.06 0.05 -0.04 2.34 2.53 1iunA1 GLN 258 H -0.15 0.28 -0.65 -0.55 8.47 7.41 1iunA1 GLN 258 HA -0.20 0.18 0.80 -0.75 4.36 4.39 1iunA1 GLN 258 HB2 -0.52 0.25 0.06 -0.04 2.15 1.89 1iunA1 GLN 258 HB3 -0.88 -0.14 0.13 -0.04 2.02 1.10 1iunA1 GLN 258 HG2 -0.31 -0.11 -0.40 -0.04 2.40 1.54 1iunA1 GLN 258 HG3 -1.04 -0.05 -0.09 -0.04 2.39 1.16 1iunA1 GLN 258 HE21 -0.10 -0.01 0.03 -0.04 6.97 6.86 1iunA1 GLN 258 HE22 -0.13 -0.06 -0.11 -0.04 7.69 7.35 1iunA1 THR 259 H -0.08 0.48 -0.29 -0.55 8.28 7.84 1iunA1 THR 259 HA -0.00 0.16 0.32 -0.75 4.39 4.11 1iunA1 THR 259 HB -0.03 -0.11 0.11 -0.04 4.32 4.25 1iunA1 THR 259 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.07 1iunA1 ASP 260 H -0.01 0.11 -0.16 -0.55 8.40 7.79 1iunA1 ASP 260 HA 0.04 0.09 0.36 -0.75 4.63 4.37 1iunA1 ASP 260 HB2 -0.00 -0.06 0.07 -0.04 2.71 2.68 1iunA1 ASP 260 HB3 0.02 0.06 -0.03 -0.04 2.70 2.71 1iunA1 ARG 261 H -0.03 0.10 -0.11 -0.55 8.46 7.87 1iunA1 ARG 261 HA 0.07 0.05 0.36 -0.75 4.34 4.07 1iunA1 ARG 261 HB2 -0.19 0.05 0.07 -0.04 1.90 1.79 1iunA1 ARG 261 HB3 0.37 0.01 -0.00 -0.04 1.80 2.14 1iunA1 ARG 261 HG2 0.02 -0.06 0.05 -0.04 1.67 1.64 1iunA1 ARG 261 HG3 -0.07 0.01 0.04 -0.04 1.67 1.61 1iunA1 ARG 261 HD2 0.41 0.01 -0.00 -0.04 3.22 3.60 1iunA1 ARG 261 HD3 0.15 0.02 0.01 -0.04 3.22 3.35 1iunA1 PHE 262 H 0.11 0.70 -0.20 -0.55 8.34 8.40 1iunA1 PHE 262 HA 0.11 -0.01 0.27 -0.75 4.62 4.24 1iunA1 PHE 262 HB2 -0.01 0.00 -0.19 -0.04 3.15 2.92 1iunA1 PHE 262 HB3 0.00 0.14 -0.00 -0.04 3.06 3.16 1iunA1 PHE 262 HD2 0.12 0.04 -0.25 -0.04 7.28 7.15 1iunA1 PHE 262 HE2 0.15 0.00 -0.15 -0.04 7.38 7.34 1iunA1 PHE 262 HZ 0.24 0.02 -0.15 -0.04 7.32 7.38 1iunA1 ASN 263 H 0.22 0.80 0.03 -0.55 8.53 9.03 1iunA1 ASN 263 HA 0.07 -0.02 0.39 -0.75 4.76 4.44 1iunA1 ASN 263 HB2 0.10 0.07 0.09 -0.04 2.88 3.10 1iunA1 ASN 263 HB3 0.11 -0.03 0.04 -0.04 2.79 2.87 1iunA1 ASN 263 HD21 0.09 -0.02 -0.09 -0.04 7.03 6.97 1iunA1 ASN 263 HD22 0.08 -0.05 -0.09 -0.04 7.74 7.63 1iunA1 ARG 264 H 0.04 0.59 -0.23 -0.55 8.46 8.31 1iunA1 ARG 264 HA 0.03 0.03 0.44 -0.75 4.34 4.08 1iunA1 ARG 264 HB2 0.03 0.09 0.10 -0.04 1.90 2.08 1iunA1 ARG 264 HB3 0.01 0.04 0.11 -0.04 1.80 1.92 1iunA1 ARG 264 HG2 0.01 -0.01 -0.09 -0.04 1.67 1.54 1iunA1 ARG 264 HG3 0.02 -0.01 0.05 -0.04 1.67 1.69 1iunA1 ARG 264 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.18 1iunA1 ARG 264 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 1iunA1 LEU 265 H -0.09 0.66 -0.07 -0.55 8.37 8.32 1iunA1 LEU 265 HA -0.12 0.02 0.38 -0.75 4.35 3.88 1iunA1 LEU 265 HB2 -0.27 0.09 0.12 -0.04 1.64 1.54 1iunA1 LEU 265 HB3 -0.31 -0.04 -0.10 -0.04 1.64 1.15 1iunA1 LEU 265 HG -0.18 0.08 0.01 -0.04 1.64 1.51 1iunA1 LEU 265 HD13 -0.88 -0.03 -0.12 -0.04 0.93 -0.14 1iunA1 LEU 265 HD23 -0.17 -0.01 -0.03 -0.04 0.89 0.63 1iunA1 VAL 266 H -0.34 0.62 -0.12 -0.55 8.24 7.85 1iunA1 VAL 266 HA -0.46 0.04 0.38 -0.75 4.13 3.33 1iunA1 VAL 266 HB -0.30 0.04 0.06 -0.04 2.12 1.87 1iunA1 VAL 266 HG13 -0.41 -0.01 -0.23 -0.04 0.97 0.28 1iunA1 VAL 266 HG23 -0.93 0.04 -0.06 -0.04 0.95 -0.05 1iunA1 VAL 267 H -0.07 0.66 -0.09 -0.55 8.24 8.18 1iunA1 VAL 267 HA 0.13 0.02 0.33 -0.75 4.13 3.86 1iunA1 VAL 267 HB 0.10 0.07 0.13 -0.04 2.12 2.37 1iunA1 VAL 267 HG13 0.32 -0.01 -0.14 -0.04 0.97 1.10 1iunA1 VAL 267 HG23 0.20 0.01 -0.05 -0.04 0.95 1.07 1iunA1 GLU 268 H -0.02 0.52 -0.19 -0.55 8.60 8.36 1iunA1 GLU 268 HA -0.01 0.02 0.40 -0.75 4.29 3.94 1iunA1 GLU 268 HB2 -0.03 0.15 0.15 -0.04 2.09 2.33 1iunA1 GLU 268 HB3 -0.01 -0.04 -0.04 -0.04 1.99 1.86 1iunA1 GLU 268 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.26 1iunA1 GLU 268 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.31 1iunA1 PHE 269 H -0.03 0.53 -0.25 -0.55 8.34 8.04 1iunA1 PHE 269 HA -0.14 -0.02 0.32 -0.75 4.62 4.03 1iunA1 PHE 269 HB2 -0.29 0.04 0.10 -0.04 3.15 2.96 1iunA1 PHE 269 HB3 -0.62 0.10 0.15 -0.04 3.06 2.65 1iunA1 PHE 269 HD2 -0.51 -0.02 -0.09 -0.04 7.28 6.62 1iunA1 PHE 269 HE2 -0.02 0.02 -0.19 -0.04 7.38 7.15 1iunA1 PHE 269 HZ -0.01 0.10 -0.63 -0.04 7.32 6.73 1iunA1 PHE 270 H -0.27 0.55 -0.27 -0.55 8.34 7.80 1iunA1 PHE 270 HA -0.62 0.03 0.54 -0.75 4.62 3.82 1iunA1 PHE 270 HB2 -0.33 0.10 0.03 -0.04 3.15 2.92 1iunA1 PHE 270 HB3 -0.48 -0.04 -0.00 -0.04 3.06 2.50 1iunA1 PHE 270 HD2 -0.74 0.01 -0.16 -0.04 7.28 6.35 1iunA1 PHE 270 HE2 -0.18 -0.05 -0.27 -0.04 7.38 6.85 1iunA1 PHE 270 HZ -0.05 -0.03 -0.31 -0.04 7.32 6.89 1iunA1 ASN 271 H 0.06 0.44 -0.21 -0.55 8.53 8.28 1iunA1 ASN 271 HA 0.13 0.02 0.42 -0.75 4.76 4.58 1iunA1 ASN 271 HB2 -0.01 0.09 0.15 -0.04 2.88 3.06 1iunA1 ASN 271 HB3 -0.05 -0.07 0.03 -0.04 2.79 2.66 1iunA1 ASN 271 HD21 -0.22 -0.07 -0.13 -0.04 7.03 6.57 1iunA1 ASN 271 HD22 -0.09 -0.07 -0.08 -0.04 7.74 7.46 1iunA1 GLU 272 H -0.06 0.37 -0.42 -0.55 8.60 7.94 1iunA1 GLU 272 HA -0.02 -0.02 0.35 -0.75 4.29 3.84 1iunA1 GLU 272 HB2 -0.14 0.24 0.10 -0.04 2.09 2.25 1iunA1 GLU 272 HB3 -0.05 -0.06 -0.01 -0.04 1.99 1.83 1iunA1 GLU 272 HG2 -0.01 -0.08 0.01 -0.04 2.34 2.22 1iunA1 GLU 272 HG3 -0.02 0.16 0.02 -0.04 2.34 2.46 1iunA1 ALA 273 H -0.05 0.26 -0.44 -0.55 8.40 7.62 1iunA1 ALA 273 HA -0.01 0.05 0.28 -0.75 4.34 3.91 1iunA1 ALA 273 HB3 0.05 0.03 0.07 -0.04 1.41 1.52