============================================================================= 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. HIS 9 0.900 26.922 -22.454 -6.677 -99.200 -91.000 HIS 16 0.900 22.777 -7.024 5.076 -99.200 -91.000 HIS 66 0.900 7.641 -15.562 16.921 -99.200 -91.000 PHE 70 1.000 1.229 -13.183 8.340 -99.200 -91.000 TYR 82 0.840 21.850 2.898 22.479 -99.200 -91.000 PHE 116 1.000 16.768 12.284 25.401 -99.200 -91.000 PHE 118 1.000 23.556 4.182 28.003 -99.200 -91.000 TYR 126 0.840 27.898 1.756 18.129 -99.200 -91.000 HIS 129 0.900 28.163 10.225 7.931 -99.200 -91.000 TYR 144 0.840 19.308 23.430 24.158 -99.200 -91.000 TRP 147 1.040 21.359 21.418 17.649 -99.200 -91.000 TRP6 147 1.020 21.772 23.517 18.668 -99.200 -91.000 PHE 152 1.000 24.119 13.878 14.757 -99.200 -91.000 PHE 169 1.000 -7.735 23.002 15.478 -99.200 -91.000 TYR 171 0.840 -11.521 12.582 15.016 -99.200 -91.000 HIS 180 0.900 -10.332 11.347 5.964 -99.200 -91.000 HIS 185 0.900 -6.462 21.654 4.105 -99.200 -91.000 TRP 187 1.040 -1.293 24.457 9.090 -99.200 -91.000 TRP6 187 1.020 0.594 23.116 8.684 -99.200 -91.000 HIS 192 0.900 3.129 18.114 22.263 -99.200 -91.000 TRP 200 1.040 -7.863 30.797 16.898 -99.200 -91.000 TRP6 200 1.020 -9.197 28.885 17.130 -99.200 -91.000 HIS 214 0.900 -18.972 31.409 13.176 -99.200 -91.000 TRP 226 1.040 -15.990 26.326 15.281 -99.200 -91.000 TRP6 226 1.020 -14.927 24.652 13.974 -99.200 -91.000 HIS 230 0.900 -5.319 25.318 21.711 -99.200 -91.000 TYR 238 0.840 -6.492 14.612 33.011 -99.200 -91.000 TYR 246 0.840 -1.015 2.384 27.176 -99.200 -91.000 TRP 249 1.040 -3.497 1.932 19.666 -99.200 -91.000 TRP6 249 1.020 -2.062 0.098 19.158 -99.200 -91.000 HIS 270 0.900 5.304 16.131 7.575 -99.200 -91.000 TYR 280 0.840 7.632 31.614 12.753 -99.200 -91.000 PHE 287 1.000 15.767 22.166 18.739 -99.200 -91.000 HIS 314 0.900 -0.692 33.977 22.989 -99.200 -91.000 TRP 323 1.040 18.293 31.022 27.379 -99.200 -91.000 TRP6 323 1.020 19.744 29.497 26.308 -99.200 -91.000 PHE 331 1.000 22.871 19.977 28.211 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3fD1 ALA 1 HA 0.00 0.00 0.15 -0.75 4.34 3.74 3h3fD1 ALA 1 HB3 0.00 -0.02 0.00 -0.04 1.41 1.36 3h3fD1 ALA 2 H 0.00 0.20 0.10 -0.55 8.40 8.15 3h3fD1 ALA 2 HA 0.00 0.08 0.48 -0.75 4.34 4.15 3h3fD1 ALA 2 HB3 0.00 -0.01 0.13 -0.04 1.41 1.49 3h3fD1 LEU 3 H 0.00 0.14 0.21 -0.55 8.37 8.18 3h3fD1 LEU 3 HA 0.00 0.19 0.45 -0.75 4.35 4.24 3h3fD1 LEU 3 HB2 0.00 0.06 0.13 -0.04 1.64 1.79 3h3fD1 LEU 3 HB3 -0.00 -0.04 0.14 -0.04 1.64 1.70 3h3fD1 LEU 3 HG 0.00 0.00 -0.16 -0.04 1.64 1.44 3h3fD1 LEU 3 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 3h3fD1 LEU 3 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 3h3fD1 LYS 4 H 0.00 0.06 -0.01 -0.55 8.42 7.91 3h3fD1 LYS 4 HA 0.00 0.12 0.43 -0.75 4.32 4.12 3h3fD1 LYS 4 HB2 -0.00 0.01 0.11 -0.04 1.87 1.95 3h3fD1 LYS 4 HB3 -0.00 -0.03 0.05 -0.04 1.79 1.77 3h3fD1 LYS 4 HG2 -0.00 0.04 -0.19 -0.04 1.46 1.27 3h3fD1 LYS 4 HG3 -0.00 0.01 0.12 -0.04 1.46 1.55 3h3fD1 LYS 4 HD2 -0.00 0.03 0.00 -0.04 1.69 1.67 3h3fD1 LYS 4 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 3h3fD1 LYS 4 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.92 3h3fD1 LYS 4 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 3h3fD1 ASP 5 H 0.00 0.09 -0.55 -0.55 8.40 7.39 3h3fD1 ASP 5 HA 0.01 0.31 0.66 -0.75 4.63 4.86 3h3fD1 ASP 5 HB2 0.01 0.10 -0.05 -0.04 2.71 2.73 3h3fD1 ASP 5 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 3h3fD1 GLN 6 H 0.01 0.32 -0.09 -0.55 8.47 8.16 3h3fD1 GLN 6 HA 0.02 0.08 0.64 -0.75 4.36 4.34 3h3fD1 GLN 6 HB2 0.01 0.02 0.05 -0.04 2.15 2.18 3h3fD1 GLN 6 HB3 0.01 -0.05 0.06 -0.04 2.02 2.00 3h3fD1 GLN 6 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.29 3h3fD1 GLN 6 HG3 0.01 0.33 0.02 -0.04 2.39 2.70 3h3fD1 GLN 6 HE21 0.00 -0.05 -0.04 -0.04 6.97 6.84 3h3fD1 GLN 6 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.60 3h3fD1 LEU 7 H 0.01 0.18 -0.49 -0.55 8.37 7.52 3h3fD1 LEU 7 HA 0.01 0.15 0.75 -0.75 4.35 4.51 3h3fD1 LEU 7 HB2 0.01 -0.02 0.01 -0.04 1.64 1.59 3h3fD1 LEU 7 HB3 0.01 0.03 0.07 -0.04 1.64 1.70 3h3fD1 LEU 7 HG 0.01 0.00 -0.13 -0.04 1.64 1.48 3h3fD1 LEU 7 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 3h3fD1 LEU 7 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 3h3fD1 ILE 8 H 0.02 0.47 0.09 -0.55 8.25 8.28 3h3fD1 ILE 8 HA 0.03 0.15 0.82 -0.75 4.18 4.43 3h3fD1 ILE 8 HB 0.00 -0.03 0.07 -0.04 1.89 1.90 3h3fD1 ILE 8 HG12 0.01 0.14 0.16 -0.04 1.49 1.76 3h3fD1 ILE 8 HG13 0.00 -0.08 0.04 -0.04 1.21 1.14 3h3fD1 ILE 8 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.76 3h3fD1 ILE 8 HD13 0.01 0.01 -0.15 -0.04 0.88 0.71 3h3fD1 HIS 9 H 0.12 0.17 0.09 -0.55 8.41 8.24 3h3fD1 HIS 9 HA 0.00 0.15 0.93 -0.75 4.63 4.96 3h3fD1 HIS 9 HB2 0.00 0.04 0.05 -0.04 3.26 3.31 3h3fD1 HIS 9 HB3 0.00 -0.04 0.14 -0.04 3.20 3.26 3h3fD1 HIS 9 HD2 0.00 0.01 0.03 -0.04 6.97 6.97 3h3fD1 HIS 9 HE1 0.00 -0.04 -0.04 -0.04 7.75 7.63 3h3fD1 ASN 10 H -0.26 0.15 0.08 -0.55 8.53 7.96 3h3fD1 ASN 10 HA -0.08 0.07 0.37 -0.75 4.76 4.36 3h3fD1 ASN 10 HB2 -0.08 0.03 0.06 -0.04 2.88 2.85 3h3fD1 ASN 10 HB3 -0.17 0.01 0.10 -0.04 2.79 2.69 3h3fD1 ASN 10 HD21 -0.03 0.46 0.14 -0.04 7.03 7.55 3h3fD1 ASN 10 HD22 -0.04 0.02 0.10 -0.04 7.74 7.78 3h3fD1 LEU 11 H -0.04 0.13 0.22 -0.55 8.37 8.12 3h3fD1 LEU 11 HA -0.04 0.23 0.79 -0.75 4.35 4.58 3h3fD1 LEU 11 HB2 0.02 0.04 0.07 -0.04 1.64 1.73 3h3fD1 LEU 11 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 3h3fD1 LEU 11 HG 0.05 -0.01 0.10 -0.04 1.64 1.73 3h3fD1 LEU 11 HD13 0.13 0.02 -0.05 -0.04 0.93 0.99 3h3fD1 LEU 11 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 3h3fD1 LEU 12 H -0.04 0.14 -0.00 -0.55 8.37 7.92 3h3fD1 LEU 12 HA -0.01 0.08 0.55 -0.75 4.35 4.21 3h3fD1 LEU 12 HB2 -0.00 0.21 0.04 -0.04 1.64 1.85 3h3fD1 LEU 12 HB3 -0.01 -0.11 -0.47 -0.04 1.64 1.02 3h3fD1 LEU 12 HG -0.00 -0.07 -0.46 -0.04 1.64 1.07 3h3fD1 LEU 12 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 3h3fD1 LEU 12 HD23 -0.00 0.00 -0.12 -0.04 0.89 0.73 3h3fD1 LYS 13 H -0.01 0.20 0.08 -0.55 8.42 8.14 3h3fD1 LYS 13 HA 0.00 0.16 1.15 -0.75 4.32 4.88 3h3fD1 LYS 13 HB2 -0.01 -0.01 -0.01 -0.04 1.87 1.80 3h3fD1 LYS 13 HB3 -0.00 0.04 -0.04 -0.04 1.79 1.74 3h3fD1 LYS 13 HG2 -0.02 0.25 -0.07 -0.04 1.46 1.58 3h3fD1 LYS 13 HG3 -0.03 -0.11 -0.48 -0.04 1.46 0.79 3h3fD1 LYS 13 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.54 3h3fD1 LYS 13 HD3 -0.02 -0.00 -0.08 -0.04 1.68 1.53 3h3fD1 LYS 13 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3h3fD1 LYS 13 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 3h3fD1 GLU 14 H 0.02 0.19 0.05 -0.55 8.60 8.31 3h3fD1 GLU 14 HA 0.06 0.06 0.25 -0.75 4.29 3.90 3h3fD1 GLU 14 HB2 0.01 0.09 -0.34 -0.04 2.09 1.82 3h3fD1 GLU 14 HB3 0.02 0.03 0.13 -0.04 1.99 2.13 3h3fD1 GLU 14 HG2 0.01 -0.06 -0.05 -0.04 2.34 2.20 3h3fD1 GLU 14 HG3 0.01 0.03 -0.03 -0.04 2.34 2.30 3h3fD1 GLU 15 H 0.02 0.10 -0.10 -0.55 8.60 8.08 3h3fD1 GLU 15 HA 0.03 0.14 0.70 -0.75 4.29 4.41 3h3fD1 GLU 15 HB2 0.00 -0.04 0.13 -0.04 2.09 2.14 3h3fD1 GLU 15 HB3 0.01 0.03 0.15 -0.04 1.99 2.14 3h3fD1 GLU 15 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 3h3fD1 GLU 15 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 3h3fD1 HIS 16 H 0.11 0.48 -0.27 -0.55 8.41 8.18 3h3fD1 HIS 16 HA 0.00 0.17 0.67 -0.75 4.63 4.72 3h3fD1 HIS 16 HB2 -0.00 -0.12 -0.14 -0.04 3.26 2.97 3h3fD1 HIS 16 HB3 -0.00 0.03 0.09 -0.04 3.20 3.28 3h3fD1 HIS 16 HD2 -0.00 -0.04 -0.07 -0.04 6.97 6.81 3h3fD1 HIS 16 HE1 -0.00 -0.02 -0.16 -0.04 7.75 7.52 3h3fD1 VAL 17 H 0.02 0.29 0.04 -0.55 8.24 8.04 3h3fD1 VAL 17 HA 0.13 0.19 0.72 -0.75 4.13 4.41 3h3fD1 VAL 17 HB 0.05 -0.02 -0.00 -0.04 2.12 2.11 3h3fD1 VAL 17 HG13 0.02 -0.02 -0.00 -0.04 0.97 0.92 3h3fD1 VAL 17 HG23 0.04 0.03 -0.11 -0.04 0.95 0.88 3h3fD1 PRO 18 HA 0.04 -0.01 0.32 -0.51 4.44 4.28 3h3fD1 PRO 18 HB2 0.06 -0.08 -0.20 -0.04 2.28 2.02 3h3fD1 PRO 18 HB3 0.14 0.02 -0.05 -0.04 2.02 2.09 3h3fD1 PRO 18 HG2 0.06 0.16 -0.07 -0.04 2.03 2.14 3h3fD1 PRO 18 HG3 0.06 0.06 -0.08 -0.04 2.03 2.03 3h3fD1 PRO 18 HD2 0.08 0.10 0.10 -0.04 3.68 3.93 3h3fD1 PRO 18 HD3 0.14 0.14 0.05 -0.04 3.65 3.94 3h3fD1 GLN 19 H 0.01 -0.01 0.14 -0.55 8.47 8.06 3h3fD1 GLN 19 HA 0.01 0.25 0.71 -0.75 4.36 4.57 3h3fD1 GLN 19 HB2 -0.00 -0.08 0.13 -0.04 2.15 2.15 3h3fD1 GLN 19 HB3 -0.00 0.04 0.03 -0.04 2.02 2.05 3h3fD1 GLN 19 HG2 -0.04 0.01 0.02 -0.04 2.40 2.36 3h3fD1 GLN 19 HG3 -0.03 -0.02 0.04 -0.04 2.39 2.33 3h3fD1 GLN 19 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 3h3fD1 GLN 19 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.61 3h3fD1 ASN 20 H 0.02 -0.02 0.07 -0.55 8.53 8.05 3h3fD1 ASN 20 HA 0.02 0.27 0.85 -0.75 4.76 5.15 3h3fD1 ASN 20 HB2 0.02 -0.22 0.24 -0.04 2.88 2.88 3h3fD1 ASN 20 HB3 0.02 0.21 0.23 -0.04 2.79 3.21 3h3fD1 ASN 20 HD21 0.01 0.06 -0.09 -0.04 7.03 6.96 3h3fD1 ASN 20 HD22 0.01 -0.14 -0.01 -0.04 7.74 7.56 3h3fD1 LYS 21 H 0.03 0.30 -0.15 -0.55 8.42 8.05 3h3fD1 LYS 21 HA 0.03 0.17 0.77 -0.75 4.32 4.53 3h3fD1 LYS 21 HB2 0.04 -0.07 -0.13 -0.04 1.87 1.67 3h3fD1 LYS 21 HB3 0.04 0.15 -0.02 -0.04 1.79 1.91 3h3fD1 LYS 21 HG2 0.02 -0.08 -0.42 -0.04 1.46 0.94 3h3fD1 LYS 21 HG3 0.02 -0.00 -0.21 -0.04 1.46 1.23 3h3fD1 LYS 21 HD2 0.02 -0.06 -0.22 -0.04 1.69 1.39 3h3fD1 LYS 21 HD3 0.03 0.17 -0.49 -0.04 1.68 1.34 3h3fD1 LYS 21 HE2 -0.00 -0.11 -0.24 -0.04 2.99 2.59 3h3fD1 LYS 21 HE3 -0.01 -0.13 -0.24 -0.04 2.99 2.57 3h3fD1 ILE 22 H 0.02 0.68 0.45 -0.55 8.25 8.84 3h3fD1 ILE 22 HA 0.03 0.24 0.87 -0.75 4.18 4.56 3h3fD1 ILE 22 HB 0.02 -0.04 0.10 -0.04 1.89 1.92 3h3fD1 ILE 22 HG12 0.03 0.02 0.03 -0.04 1.49 1.53 3h3fD1 ILE 22 HG13 0.02 0.03 -0.47 -0.04 1.21 0.75 3h3fD1 ILE 22 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.79 3h3fD1 ILE 22 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.71 3h3fD1 THR 23 H 0.02 0.59 0.40 -0.55 8.28 8.74 3h3fD1 THR 23 HA -0.02 0.25 0.95 -0.75 4.39 4.82 3h3fD1 THR 23 HB 0.02 -0.04 0.15 -0.04 4.32 4.41 3h3fD1 THR 23 HG23 -0.04 -0.04 -0.29 -0.04 1.22 0.81 3h3fD1 VAL 24 H -0.02 0.59 0.30 -0.55 8.24 8.56 3h3fD1 VAL 24 HA -0.01 0.18 0.92 -0.75 4.13 4.47 3h3fD1 VAL 24 HB -0.02 -0.02 0.15 -0.04 2.12 2.19 3h3fD1 VAL 24 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.84 3h3fD1 VAL 24 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78 3h3fD1 VAL 25 H -0.01 0.74 0.26 -0.55 8.24 8.68 3h3fD1 VAL 25 HA -0.05 0.08 0.87 -0.75 4.13 4.27 3h3fD1 VAL 25 HB -0.01 -0.05 0.21 -0.04 2.12 2.23 3h3fD1 VAL 25 HG13 0.04 -0.03 -0.13 -0.04 0.97 0.80 3h3fD1 VAL 25 HG23 0.04 0.03 -0.15 -0.04 0.95 0.83 3h3fD1 GLY 26 H -0.04 0.86 0.28 -0.55 8.43 8.99 3h3fD1 GLY 26 HA2 -0.01 -0.09 0.48 -0.51 4.01 3.87 3h3fD1 GLY 26 HA3 -0.01 0.09 0.84 -0.51 4.01 4.42 3h3fD1 VAL 27 H -0.03 0.11 0.08 -0.55 8.24 7.84 3h3fD1 VAL 27 HA -0.05 0.23 0.96 -0.75 4.13 4.52 3h3fD1 VAL 27 HB -0.04 0.06 0.08 -0.04 2.12 2.18 3h3fD1 VAL 27 HG13 -0.04 0.04 -0.22 -0.04 0.97 0.71 3h3fD1 VAL 27 HG23 -0.04 -0.02 -0.07 -0.04 0.95 0.77 3h3fD1 GLY 28 H -0.05 0.05 -0.26 -0.55 8.43 7.63 3h3fD1 GLY 28 HA2 -0.11 0.24 0.70 -0.51 4.01 4.33 3h3fD1 GLY 28 HA3 -0.10 0.05 0.34 -0.51 4.01 3.79 3h3fD1 ALA 29 H -0.26 0.22 0.10 -0.55 8.40 7.92 3h3fD1 ALA 29 HA -0.26 0.13 0.15 -0.75 4.34 3.61 3h3fD1 ALA 29 HB3 -0.51 0.03 0.03 -0.04 1.41 0.92 3h3fD1 VAL 30 H -0.12 0.01 -0.48 -0.55 8.24 7.10 3h3fD1 VAL 30 HA -0.10 0.08 0.34 -0.75 4.13 3.70 3h3fD1 VAL 30 HB -0.04 0.00 0.06 -0.04 2.12 2.10 3h3fD1 VAL 30 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.77 3h3fD1 VAL 30 HG23 -0.04 -0.00 0.05 -0.04 0.95 0.91 3h3fD1 GLY 31 H -0.07 0.02 -0.20 -0.55 8.43 7.63 3h3fD1 GLY 31 HA2 -0.02 0.03 0.24 -0.51 4.01 3.75 3h3fD1 GLY 31 HA3 -0.04 0.46 0.41 -0.51 4.01 4.33 3h3fD1 MET 32 H -0.07 0.46 -0.25 -0.55 8.47 8.06 3h3fD1 MET 32 HA -0.02 0.07 0.37 -0.75 4.52 4.19 3h3fD1 MET 32 HB2 -0.09 0.04 -0.11 -0.04 2.15 1.95 3h3fD1 MET 32 HB3 -0.02 0.02 -0.06 -0.04 2.03 1.93 3h3fD1 MET 32 HG2 -0.06 0.06 -0.17 -0.04 2.63 2.42 3h3fD1 MET 32 HG3 -0.05 0.02 -0.08 -0.04 2.56 2.42 3h3fD1 MET 32 HE3 -0.01 0.01 -0.07 -0.04 2.10 2.00 3h3fD1 ALA 33 H -0.08 0.31 -0.40 -0.55 8.40 7.68 3h3fD1 ALA 33 HA 0.10 0.06 0.48 -0.75 4.34 4.22 3h3fD1 ALA 33 HB3 -0.10 0.01 0.03 -0.04 1.41 1.30 3h3fD1 CYS 34 H -0.00 0.62 -0.01 -0.55 8.50 8.55 3h3fD1 CYS 34 HA 0.04 0.07 0.55 -0.75 4.58 4.48 3h3fD1 CYS 34 HB2 0.00 0.16 0.07 -0.04 2.97 3.17 3h3fD1 CYS 34 HB3 0.01 -0.01 -0.01 -0.04 2.97 2.93 3h3fD1 ALA 35 H 0.01 0.35 -0.34 -0.55 8.40 7.87 3h3fD1 ALA 35 HA 0.02 0.05 0.37 -0.75 4.34 4.03 3h3fD1 ALA 35 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 3h3fD1 ILE 36 H 0.07 0.55 -0.03 -0.55 8.25 8.29 3h3fD1 ILE 36 HA 0.06 0.07 0.52 -0.75 4.18 4.07 3h3fD1 ILE 36 HB 0.10 0.03 0.10 -0.04 1.89 2.08 3h3fD1 ILE 36 HG12 0.11 -0.02 -0.02 -0.04 1.49 1.52 3h3fD1 ILE 36 HG13 0.08 -0.00 -0.05 -0.04 1.21 1.19 3h3fD1 ILE 36 HG23 0.22 0.01 0.06 -0.04 0.93 1.18 3h3fD1 ILE 36 HD13 0.06 0.01 0.01 -0.04 0.88 0.92 3h3fD1 SER 37 H 0.09 0.53 -0.20 -0.55 8.46 8.33 3h3fD1 SER 37 HA 0.06 0.04 0.35 -0.75 4.49 4.19 3h3fD1 SER 37 HB2 0.06 0.11 -0.06 -0.04 3.95 4.02 3h3fD1 SER 37 HB3 0.06 -0.03 -0.06 -0.04 3.93 3.86 3h3fD1 ILE 38 H 0.04 0.51 -0.20 -0.55 8.25 8.05 3h3fD1 ILE 38 HA 0.03 0.05 0.58 -0.75 4.18 4.09 3h3fD1 ILE 38 HB 0.03 0.11 0.14 -0.04 1.89 2.12 3h3fD1 ILE 38 HG12 0.02 -0.03 -0.01 -0.04 1.49 1.44 3h3fD1 ILE 38 HG13 0.03 0.03 0.03 -0.04 1.21 1.26 3h3fD1 ILE 38 HG23 0.02 -0.01 -0.22 -0.04 0.93 0.68 3h3fD1 ILE 38 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.67 3h3fD1 LEU 39 H 0.04 0.64 -0.10 -0.55 8.37 8.40 3h3fD1 LEU 39 HA 0.03 -0.00 0.45 -0.75 4.35 4.07 3h3fD1 LEU 39 HB2 0.04 0.05 0.17 -0.04 1.64 1.86 3h3fD1 LEU 39 HB3 0.04 -0.04 -0.01 -0.04 1.64 1.60 3h3fD1 LEU 39 HG 0.03 -0.02 0.02 -0.04 1.64 1.63 3h3fD1 LEU 39 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.76 3h3fD1 LEU 39 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 3h3fD1 MET 40 H 0.04 0.56 -0.19 -0.55 8.47 8.33 3h3fD1 MET 40 HA 0.04 0.16 0.68 -0.75 4.52 4.65 3h3fD1 MET 40 HB2 0.03 0.00 0.03 -0.04 2.15 2.17 3h3fD1 MET 40 HB3 0.03 -0.03 0.13 -0.04 2.03 2.12 3h3fD1 MET 40 HG2 0.04 0.00 -0.10 -0.04 2.63 2.54 3h3fD1 MET 40 HG3 0.04 0.25 0.07 -0.04 2.56 2.88 3h3fD1 MET 40 HE3 0.01 0.01 0.01 -0.04 2.10 2.10 3h3fD1 LYS 41 H 0.03 0.25 -0.51 -0.55 8.42 7.65 3h3fD1 LYS 41 HA 0.03 0.15 0.81 -0.75 4.32 4.55 3h3fD1 LYS 41 HB2 0.03 0.10 0.12 -0.04 1.87 2.08 3h3fD1 LYS 41 HB3 0.03 -0.04 0.08 -0.04 1.79 1.82 3h3fD1 LYS 41 HG2 0.03 -0.03 0.02 -0.04 1.46 1.44 3h3fD1 LYS 41 HG3 0.03 -0.02 -0.16 -0.04 1.46 1.26 3h3fD1 LYS 41 HD2 0.03 -0.10 -0.06 -0.04 1.69 1.53 3h3fD1 LYS 41 HD3 0.04 0.09 -0.07 -0.04 1.68 1.70 3h3fD1 LYS 41 HE2 0.04 -0.10 -0.26 -0.04 2.99 2.63 3h3fD1 LYS 41 HE3 0.03 0.06 -0.08 -0.04 2.99 2.96 3h3fD1 ASP 42 H 0.03 0.27 -0.31 -0.55 8.40 7.84 3h3fD1 ASP 42 HA 0.03 0.03 0.33 -0.75 4.63 4.26 3h3fD1 ASP 42 HB2 0.02 0.11 -0.09 -0.04 2.71 2.71 3h3fD1 ASP 42 HB3 0.02 -0.00 0.15 -0.04 2.70 2.82 3h3fD1 LEU 43 H 0.03 0.17 -0.02 -0.55 8.37 8.00 3h3fD1 LEU 43 HA 0.02 0.33 1.01 -0.75 4.35 4.96 3h3fD1 LEU 43 HB2 0.02 -0.07 -0.11 -0.04 1.64 1.45 3h3fD1 LEU 43 HB3 0.03 -0.02 0.04 -0.04 1.64 1.65 3h3fD1 LEU 43 HG 0.03 0.00 -0.40 -0.04 1.64 1.23 3h3fD1 LEU 43 HD13 0.03 -0.04 -0.05 -0.04 0.93 0.83 3h3fD1 LEU 43 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 3h3fD1 ALA 44 H 0.02 0.12 -0.00 -0.55 8.40 7.99 3h3fD1 ALA 44 HA 0.02 0.35 0.94 -0.75 4.34 4.90 3h3fD1 ALA 44 HB3 0.02 -0.02 0.01 -0.04 1.41 1.38 3h3fD1 ASP 45 H 0.02 0.30 0.18 -0.55 8.40 8.36 3h3fD1 ASP 45 HA 0.02 0.23 1.01 -0.75 4.63 5.14 3h3fD1 ASP 45 HB2 0.02 0.01 0.19 -0.04 2.71 2.90 3h3fD1 ASP 45 HB3 0.01 0.07 0.09 -0.04 2.70 2.84 3h3fD1 GLU 46 H 0.03 0.26 -0.05 -0.55 8.60 8.28 3h3fD1 GLU 46 HA 0.02 0.30 0.37 -0.75 4.29 4.22 3h3fD1 GLU 46 HB2 0.05 0.10 0.05 -0.04 2.09 2.25 3h3fD1 GLU 46 HB3 0.04 -0.11 -0.08 -0.04 1.99 1.79 3h3fD1 GLU 46 HG2 0.00 -0.03 -0.42 -0.04 2.34 1.86 3h3fD1 GLU 46 HG3 -0.00 0.06 -0.13 -0.04 2.34 2.22 3h3fD1 LEU 47 H 0.00 0.60 0.29 -0.55 8.37 8.72 3h3fD1 LEU 47 HA 0.00 0.33 0.99 -0.75 4.35 4.92 3h3fD1 LEU 47 HB2 0.01 -0.00 -0.07 -0.04 1.64 1.54 3h3fD1 LEU 47 HB3 0.00 -0.02 0.15 -0.04 1.64 1.73 3h3fD1 LEU 47 HG -0.01 -0.00 -0.27 -0.04 1.64 1.32 3h3fD1 LEU 47 HD13 0.00 0.05 -0.06 -0.04 0.93 0.89 3h3fD1 LEU 47 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.76 3h3fD1 ALA 48 H -0.02 0.55 0.41 -0.55 8.40 8.81 3h3fD1 ALA 48 HA -0.04 0.24 0.93 -0.75 4.34 4.72 3h3fD1 ALA 48 HB3 -0.05 -0.01 -0.11 -0.04 1.41 1.19 3h3fD1 LEU 49 H -0.06 0.51 0.37 -0.55 8.37 8.64 3h3fD1 LEU 49 HA -0.06 0.26 1.06 -0.75 4.35 4.86 3h3fD1 LEU 49 HB2 -0.06 -0.06 0.13 -0.04 1.64 1.61 3h3fD1 LEU 49 HB3 -0.05 -0.07 -0.00 -0.04 1.64 1.48 3h3fD1 LEU 49 HG -0.04 0.08 -0.20 -0.04 1.64 1.44 3h3fD1 LEU 49 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 3h3fD1 LEU 49 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 3h3fD1 VAL 50 H -0.11 0.57 0.33 -0.55 8.24 8.48 3h3fD1 VAL 50 HA -0.16 0.32 0.87 -0.75 4.13 4.39 3h3fD1 VAL 50 HB -0.33 0.00 0.02 -0.04 2.12 1.76 3h3fD1 VAL 50 HG13 -0.66 0.05 -0.05 -0.04 0.97 0.26 3h3fD1 VAL 50 HG23 -0.45 -0.01 -0.32 -0.04 0.95 0.12 3h3fD1 ASP 51 H -0.09 0.51 0.17 -0.55 8.40 8.44 3h3fD1 ASP 51 HA 0.00 0.01 0.46 -0.75 4.63 4.34 3h3fD1 ASP 51 HB2 -0.04 0.12 -0.37 -0.04 2.71 2.38 3h3fD1 ASP 51 HB3 -0.03 0.11 -0.12 -0.04 2.70 2.62 3h3fD1 VAL 52 H 0.02 0.09 0.16 -0.55 8.24 7.95 3h3fD1 VAL 52 HA 0.02 0.23 0.82 -0.75 4.13 4.45 3h3fD1 VAL 52 HB -0.03 0.05 0.10 -0.04 2.12 2.20 3h3fD1 VAL 52 HG13 0.01 0.02 0.03 -0.04 0.97 0.99 3h3fD1 VAL 52 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 3h3fD1 MET 53 H -0.01 0.02 0.02 -0.55 8.47 7.94 3h3fD1 MET 53 HA -0.02 0.14 0.75 -0.75 4.52 4.64 3h3fD1 MET 53 HB2 -0.02 -0.04 0.15 -0.04 2.15 2.20 3h3fD1 MET 53 HB3 -0.02 -0.02 0.06 -0.04 2.03 2.00 3h3fD1 MET 53 HG2 -0.02 0.10 0.04 -0.04 2.63 2.71 3h3fD1 MET 53 HG3 -0.02 -0.08 0.10 -0.04 2.56 2.52 3h3fD1 MET 53 HE3 -0.04 -0.02 0.00 -0.04 2.10 2.00 3h3fD1 GLU 54 H -0.02 0.25 0.18 -0.55 8.60 8.47 3h3fD1 GLU 54 HA -0.02 0.11 0.08 -0.75 4.29 3.70 3h3fD1 GLU 54 HB2 -0.01 0.01 0.11 -0.04 2.09 2.16 3h3fD1 GLU 54 HB3 -0.01 0.04 0.02 -0.04 1.99 1.99 3h3fD1 GLU 54 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 3h3fD1 GLU 54 HG3 -0.01 0.18 0.11 -0.04 2.34 2.58 3h3fD1 ASP 55 H -0.02 0.07 -0.03 -0.55 8.40 7.87 3h3fD1 ASP 55 HA -0.02 0.18 0.46 -0.75 4.63 4.50 3h3fD1 ASP 55 HB2 -0.02 -0.08 0.10 -0.04 2.71 2.68 3h3fD1 ASP 55 HB3 -0.01 0.09 -0.06 -0.04 2.70 2.68 3h3fD1 LYS 56 H -0.02 0.05 -0.11 -0.55 8.42 7.78 3h3fD1 LYS 56 HA -0.02 0.13 0.34 -0.75 4.32 4.01 3h3fD1 LYS 56 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.86 3h3fD1 LYS 56 HB3 -0.03 0.04 -0.01 -0.04 1.79 1.74 3h3fD1 LYS 56 HG2 -0.04 0.04 -0.17 -0.04 1.46 1.25 3h3fD1 LYS 56 HG3 -0.03 0.04 0.04 -0.04 1.46 1.46 3h3fD1 LYS 56 HD2 -0.04 -0.00 0.00 -0.04 1.69 1.61 3h3fD1 LYS 56 HD3 -0.04 -0.08 -0.04 -0.04 1.68 1.47 3h3fD1 LYS 56 HE2 -0.07 -0.05 0.01 -0.04 2.99 2.84 3h3fD1 LYS 56 HE3 -0.06 0.25 0.04 -0.04 2.99 3.17 3h3fD1 LEU 57 H -0.03 0.15 -0.58 -0.55 8.37 7.37 3h3fD1 LEU 57 HA -0.04 0.04 0.20 -0.75 4.35 3.80 3h3fD1 LEU 57 HB2 -0.04 0.01 -0.07 -0.04 1.64 1.50 3h3fD1 LEU 57 HB3 -0.03 0.04 0.01 -0.04 1.64 1.62 3h3fD1 LEU 57 HG -0.05 0.05 -0.38 -0.04 1.64 1.22 3h3fD1 LEU 57 HD13 -0.05 0.00 -0.23 -0.04 0.93 0.60 3h3fD1 LEU 57 HD23 -0.05 -0.01 -0.23 -0.04 0.89 0.55 3h3fD1 LYS 58 H -0.03 0.52 -0.00 -0.55 8.42 8.35 3h3fD1 LYS 58 HA -0.04 0.03 0.53 -0.75 4.32 4.09 3h3fD1 LYS 58 HB2 -0.02 0.06 0.19 -0.04 1.87 2.05 3h3fD1 LYS 58 HB3 -0.02 0.07 0.12 -0.04 1.79 1.91 3h3fD1 LYS 58 HG2 -0.02 0.01 -0.11 -0.04 1.46 1.30 3h3fD1 LYS 58 HG3 -0.03 -0.04 0.06 -0.04 1.46 1.41 3h3fD1 LYS 58 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 3h3fD1 LYS 58 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.65 3h3fD1 LYS 58 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 3h3fD1 LYS 58 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3h3fD1 GLY 59 H -0.03 0.51 -0.54 -0.55 8.43 7.82 3h3fD1 GLY 59 HA2 -0.03 0.01 0.24 -0.51 4.01 3.71 3h3fD1 GLY 59 HA3 -0.02 0.03 0.28 -0.51 4.01 3.78 3h3fD1 GLU 60 H -0.04 0.49 -0.07 -0.55 8.60 8.44 3h3fD1 GLU 60 HA -0.03 0.04 0.52 -0.75 4.29 4.06 3h3fD1 GLU 60 HB2 -0.04 0.04 0.09 -0.04 2.09 2.14 3h3fD1 GLU 60 HB3 -0.03 -0.04 -0.06 -0.04 1.99 1.82 3h3fD1 GLU 60 HG2 -0.03 0.18 0.08 -0.04 2.34 2.52 3h3fD1 GLU 60 HG3 -0.04 -0.06 -0.03 -0.04 2.34 2.18 3h3fD1 MET 61 H -0.05 0.61 -0.05 -0.55 8.47 8.43 3h3fD1 MET 61 HA -0.05 0.04 0.47 -0.75 4.52 4.23 3h3fD1 MET 61 HB2 -0.05 0.02 0.04 -0.04 2.15 2.13 3h3fD1 MET 61 HB3 -0.05 0.08 0.12 -0.04 2.03 2.14 3h3fD1 MET 61 HG2 -0.05 -0.01 -0.27 -0.04 2.63 2.27 3h3fD1 MET 61 HG3 -0.04 0.02 -0.28 -0.04 2.56 2.21 3h3fD1 MET 61 HE3 -0.04 -0.01 0.01 -0.04 2.10 2.02 3h3fD1 MET 62 H -0.08 0.55 -0.10 -0.55 8.47 8.29 3h3fD1 MET 62 HA -0.19 0.02 0.45 -0.75 4.52 4.05 3h3fD1 MET 62 HB2 -0.11 0.12 0.11 -0.04 2.15 2.24 3h3fD1 MET 62 HB3 -0.28 -0.01 -0.08 -0.04 2.03 1.62 3h3fD1 MET 62 HG2 -0.06 -0.02 0.04 -0.04 2.63 2.55 3h3fD1 MET 62 HG3 -0.06 0.00 0.05 -0.04 2.56 2.51 3h3fD1 MET 62 HE3 0.09 0.00 -0.03 -0.04 2.10 2.12 3h3fD1 ASP 63 H -0.12 0.35 -0.30 -0.55 8.40 7.78 3h3fD1 ASP 63 HA -0.14 0.01 0.36 -0.75 4.63 4.10 3h3fD1 ASP 63 HB2 -0.04 0.13 0.19 -0.04 2.71 2.95 3h3fD1 ASP 63 HB3 -0.02 0.04 0.04 -0.04 2.70 2.71 3h3fD1 LEU 64 H -0.07 0.49 -0.27 -0.55 8.37 7.98 3h3fD1 LEU 64 HA 0.02 0.01 0.38 -0.75 4.35 4.00 3h3fD1 LEU 64 HB2 -0.03 0.18 0.20 -0.04 1.64 1.95 3h3fD1 LEU 64 HB3 0.00 -0.04 -0.02 -0.04 1.64 1.55 3h3fD1 LEU 64 HG -0.01 0.12 0.05 -0.04 1.64 1.76 3h3fD1 LEU 64 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 3h3fD1 LEU 64 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 3h3fD1 GLN 65 H -0.09 0.57 -0.05 -0.55 8.47 8.35 3h3fD1 GLN 65 HA 0.00 0.01 0.24 -0.75 4.36 3.87 3h3fD1 GLN 65 HB2 -0.10 0.04 0.17 -0.04 2.15 2.23 3h3fD1 GLN 65 HB3 0.02 -0.04 0.03 -0.04 2.02 1.99 3h3fD1 GLN 65 HG2 -0.01 -0.02 0.07 -0.04 2.40 2.40 3h3fD1 GLN 65 HG3 -0.03 0.03 0.03 -0.04 2.39 2.37 3h3fD1 GLN 65 HE21 -0.03 -0.09 0.04 -0.04 6.97 6.85 3h3fD1 GLN 65 HE22 -0.02 0.16 0.13 -0.04 7.69 7.92 3h3fD1 HIS 66 H -0.13 0.55 -0.35 -0.55 8.41 7.94 3h3fD1 HIS 66 HA 0.01 -0.02 0.31 -0.75 4.63 4.18 3h3fD1 HIS 66 HB2 0.04 0.16 0.02 -0.04 3.26 3.45 3h3fD1 HIS 66 HB3 0.04 -0.08 0.11 -0.04 3.20 3.24 3h3fD1 HIS 66 HD2 0.01 -0.05 -0.06 -0.04 6.97 6.82 3h3fD1 HIS 66 HE1 0.01 -0.07 -0.06 -0.04 7.75 7.59 3h3fD1 GLY 67 H 0.10 0.69 -0.74 -0.55 8.43 7.94 3h3fD1 GLY 67 HA2 0.30 0.02 0.60 -0.51 4.01 4.43 3h3fD1 GLY 67 HA3 0.17 0.05 0.30 -0.51 4.01 4.01 3h3fD1 SER 68 H 0.03 0.69 -0.04 -0.55 8.46 8.60 3h3fD1 SER 68 HA 0.00 -0.01 0.15 -0.75 4.49 3.88 3h3fD1 SER 68 HB2 -0.03 -0.04 0.08 -0.04 3.95 3.92 3h3fD1 SER 68 HB3 -0.02 -0.00 0.01 -0.04 3.93 3.88 3h3fD1 LEU 69 H -0.24 0.13 -0.25 -0.55 8.37 7.46 3h3fD1 LEU 69 HA -0.23 0.04 0.40 -0.75 4.35 3.81 3h3fD1 LEU 69 HB2 -0.36 -0.04 0.09 -0.04 1.64 1.29 3h3fD1 LEU 69 HB3 -1.16 0.03 0.01 -0.04 1.64 0.48 3h3fD1 LEU 69 HG -0.57 0.03 -0.07 -0.04 1.64 0.99 3h3fD1 LEU 69 HD13 -0.14 -0.00 0.07 -0.04 0.93 0.82 3h3fD1 LEU 69 HD23 -0.30 -0.01 -0.00 -0.04 0.89 0.54 3h3fD1 PHE 70 H -0.17 0.72 -0.26 -0.55 8.34 8.08 3h3fD1 PHE 70 HA 0.01 0.15 0.69 -0.75 4.62 4.71 3h3fD1 PHE 70 HB2 0.01 0.04 0.06 -0.04 3.15 3.23 3h3fD1 PHE 70 HB3 0.01 -0.07 0.14 -0.04 3.06 3.10 3h3fD1 PHE 70 HD2 0.01 0.07 -0.00 -0.04 7.28 7.32 3h3fD1 PHE 70 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 3h3fD1 PHE 70 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.24 3h3fD1 LEU 71 H 0.01 0.51 -0.20 -0.55 8.37 8.15 3h3fD1 LEU 71 HA 0.07 0.16 0.77 -0.75 4.35 4.59 3h3fD1 LEU 71 HB2 0.03 0.04 -0.02 -0.04 1.64 1.66 3h3fD1 LEU 71 HB3 0.04 -0.09 0.06 -0.04 1.64 1.61 3h3fD1 LEU 71 HG 0.12 0.03 -0.33 -0.04 1.64 1.43 3h3fD1 LEU 71 HD13 0.06 -0.03 -0.18 -0.04 0.93 0.74 3h3fD1 LEU 71 HD23 0.07 0.02 -0.17 -0.04 0.89 0.77 3h3fD1 ARG 72 H 0.03 0.18 0.03 -0.55 8.46 8.15 3h3fD1 ARG 72 HA 0.01 0.20 0.52 -0.75 4.34 4.32 3h3fD1 ARG 72 HB2 0.02 0.01 0.21 -0.04 1.90 2.10 3h3fD1 ARG 72 HB3 0.01 -0.02 0.18 -0.04 1.80 1.93 3h3fD1 ARG 72 HG2 0.02 0.18 -0.63 -0.04 1.67 1.20 3h3fD1 ARG 72 HG3 0.03 0.01 -0.11 -0.04 1.67 1.55 3h3fD1 ARG 72 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 3h3fD1 ARG 72 HD3 0.01 -0.03 0.01 -0.04 3.22 3.18 3h3fD1 THR 73 H 0.02 0.27 -0.19 -0.55 8.28 7.83 3h3fD1 THR 73 HA 0.02 0.30 0.85 -0.75 4.39 4.81 3h3fD1 THR 73 HB 0.02 -0.07 0.12 -0.04 4.32 4.35 3h3fD1 THR 73 HG23 0.02 0.00 -0.28 -0.04 1.22 0.92 3h3fD1 PRO 74 HA 0.01 0.08 0.12 -0.51 4.44 4.14 3h3fD1 PRO 74 HB2 0.03 -0.02 0.04 -0.04 2.28 2.29 3h3fD1 PRO 74 HB3 0.02 0.01 0.02 -0.04 2.02 2.03 3h3fD1 PRO 74 HG2 0.05 0.11 0.03 -0.04 2.03 2.18 3h3fD1 PRO 74 HG3 0.03 -0.01 0.05 -0.04 2.03 2.06 3h3fD1 PRO 74 HD2 0.03 0.15 0.20 -0.04 3.68 4.01 3h3fD1 PRO 74 HD3 0.02 0.18 0.05 -0.04 3.65 3.86 3h3fD1 LYS 75 H 0.02 0.15 -0.65 -0.55 8.42 7.39 3h3fD1 LYS 75 HA -0.00 0.15 1.04 -0.75 4.32 4.76 3h3fD1 LYS 75 HB2 0.03 0.01 -0.26 -0.04 1.87 1.62 3h3fD1 LYS 75 HB3 0.03 0.02 0.13 -0.04 1.79 1.92 3h3fD1 LYS 75 HG2 -0.06 -0.01 -0.06 -0.04 1.46 1.29 3h3fD1 LYS 75 HG3 -0.03 -0.04 -0.19 -0.04 1.46 1.15 3h3fD1 LYS 75 HD2 -0.05 -0.05 -0.01 -0.04 1.69 1.54 3h3fD1 LYS 75 HD3 -0.03 -0.04 0.08 -0.04 1.68 1.66 3h3fD1 LYS 75 HE2 -0.01 -0.02 0.16 -0.04 2.99 3.07 3h3fD1 LYS 75 HE3 0.00 0.20 0.09 -0.04 2.99 3.24 3h3fD1 ILE 76 H -0.01 0.25 0.16 -0.55 8.25 8.09 3h3fD1 ILE 76 HA -0.01 0.32 0.99 -0.75 4.18 4.73 3h3fD1 ILE 76 HB -0.02 -0.04 0.09 -0.04 1.89 1.88 3h3fD1 ILE 76 HG12 0.00 0.02 -0.07 -0.04 1.49 1.40 3h3fD1 ILE 76 HG13 0.00 -0.02 -0.50 -0.04 1.21 0.64 3h3fD1 ILE 76 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.80 3h3fD1 ILE 76 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 3h3fD1 VAL 77 H -0.03 0.64 0.42 -0.55 8.24 8.73 3h3fD1 VAL 77 HA -0.04 0.15 0.84 -0.75 4.13 4.32 3h3fD1 VAL 77 HB -0.06 -0.05 0.17 -0.04 2.12 2.14 3h3fD1 VAL 77 HG13 -0.05 -0.00 -0.21 -0.04 0.97 0.66 3h3fD1 VAL 77 HG23 -0.05 0.02 -0.06 -0.04 0.95 0.82 3h3fD1 SER 78 H -0.06 0.36 0.28 -0.55 8.46 8.50 3h3fD1 SER 78 HA -0.08 0.22 0.66 -0.75 4.49 4.53 3h3fD1 SER 78 HB2 -0.06 -0.02 0.08 -0.04 3.95 3.90 3h3fD1 SER 78 HB3 -0.05 0.09 -0.18 -0.04 3.93 3.75 3h3fD1 GLY 79 H -0.10 0.52 0.30 -0.55 8.43 8.61 3h3fD1 GLY 79 HA2 -0.05 0.00 0.37 -0.51 4.01 3.82 3h3fD1 GLY 79 HA3 -0.07 0.10 0.52 -0.51 4.01 4.04 3h3fD1 LYS 80 H -0.03 0.15 0.19 -0.55 8.42 8.17 3h3fD1 LYS 80 HA -0.02 0.16 0.71 -0.75 4.32 4.42 3h3fD1 LYS 80 HB2 0.07 0.02 0.09 -0.04 1.87 2.01 3h3fD1 LYS 80 HB3 0.01 0.02 0.16 -0.04 1.79 1.95 3h3fD1 LYS 80 HG2 0.00 -0.02 0.13 -0.04 1.46 1.53 3h3fD1 LYS 80 HG3 0.02 -0.07 0.08 -0.04 1.46 1.45 3h3fD1 LYS 80 HD2 0.05 0.02 -0.01 -0.04 1.69 1.71 3h3fD1 LYS 80 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 3h3fD1 LYS 80 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 3h3fD1 LYS 80 HE3 0.05 0.00 -0.03 -0.04 2.99 2.97 3h3fD1 ASP 81 H -0.02 0.01 -0.05 -0.55 8.40 7.79 3h3fD1 ASP 81 HA 0.14 0.14 0.67 -0.75 4.63 4.82 3h3fD1 ASP 81 HB2 0.03 0.03 0.08 -0.04 2.71 2.81 3h3fD1 ASP 81 HB3 -0.03 0.01 0.13 -0.04 2.70 2.77 3h3fD1 TYR 82 H 0.31 0.22 0.12 -0.55 8.29 8.39 3h3fD1 TYR 82 HA -0.09 0.07 0.06 -0.75 4.56 3.85 3h3fD1 TYR 82 HB2 0.14 0.02 0.05 -0.04 3.06 3.23 3h3fD1 TYR 82 HB3 0.15 0.16 -0.03 -0.04 2.98 3.22 3h3fD1 TYR 82 HD2 -0.02 0.03 -0.06 -0.04 7.15 7.06 3h3fD1 TYR 82 HE2 0.03 -0.02 -0.07 -0.04 6.85 6.74 3h3fD1 SER 83 H -0.29 0.01 -0.50 -0.55 8.46 7.13 3h3fD1 SER 83 HA -1.44 0.17 0.52 -0.75 4.49 2.98 3h3fD1 SER 83 HB2 -0.30 0.07 0.07 -0.04 3.95 3.76 3h3fD1 SER 83 HB3 -0.35 -0.02 0.03 -0.04 3.93 3.56 3h3fD1 VAL 84 H -0.20 0.37 -0.29 -0.55 8.24 7.57 3h3fD1 VAL 84 HA -0.12 0.12 0.45 -0.75 4.13 3.83 3h3fD1 VAL 84 HB -0.09 -0.03 -0.02 -0.04 2.12 1.93 3h3fD1 VAL 84 HG13 -0.10 0.04 -0.09 -0.04 0.97 0.78 3h3fD1 VAL 84 HG23 -0.15 0.01 -0.33 -0.04 0.95 0.44 3h3fD1 THR 85 H -0.19 0.35 -0.74 -0.55 8.28 7.15 3h3fD1 THR 85 HA -0.04 0.03 0.23 -0.75 4.39 3.85 3h3fD1 THR 85 HB -0.04 0.74 0.10 -0.04 4.32 5.08 3h3fD1 THR 85 HG23 0.15 -0.03 -0.25 -0.04 1.22 1.04 3h3fD1 ALA 86 H -0.10 0.21 -0.43 -0.55 8.40 7.53 3h3fD1 ALA 86 HA 0.12 0.11 0.15 -0.75 4.34 3.96 3h3fD1 ALA 86 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.47 3h3fD1 ASN 87 H 0.09 0.41 0.29 -0.55 8.53 8.77 3h3fD1 ASN 87 HA 0.07 0.00 0.34 -0.75 4.76 4.42 3h3fD1 ASN 87 HB2 0.05 0.20 -0.11 -0.04 2.88 2.98 3h3fD1 ASN 87 HB3 0.06 0.04 0.13 -0.04 2.79 2.98 3h3fD1 ASN 87 HD21 0.05 -0.04 -0.07 -0.04 7.03 6.92 3h3fD1 ASN 87 HD22 0.04 0.08 -0.21 -0.04 7.74 7.61 3h3fD1 SER 88 H 0.06 0.23 -0.29 -0.55 8.46 7.92 3h3fD1 SER 88 HA 0.04 0.00 0.41 -0.75 4.49 4.19 3h3fD1 SER 88 HB2 0.07 -0.03 -0.10 -0.04 3.95 3.85 3h3fD1 SER 88 HB3 0.05 -0.02 -0.33 -0.04 3.93 3.59 3h3fD1 LYS 89 H 0.04 0.37 0.24 -0.55 8.42 8.52 3h3fD1 LYS 89 HA 0.05 0.14 0.73 -0.75 4.32 4.48 3h3fD1 LYS 89 HB2 0.03 0.03 0.18 -0.04 1.87 2.08 3h3fD1 LYS 89 HB3 0.03 -0.02 0.04 -0.04 1.79 1.80 3h3fD1 LYS 89 HG2 0.02 -0.00 0.09 -0.04 1.46 1.53 3h3fD1 LYS 89 HG3 0.04 0.02 -0.00 -0.04 1.46 1.47 3h3fD1 LYS 89 HD2 0.02 0.33 0.25 -0.04 1.69 2.25 3h3fD1 LYS 89 HD3 0.03 -0.18 0.21 -0.04 1.68 1.70 3h3fD1 LYS 89 HE2 0.02 -0.04 0.13 -0.04 2.99 3.05 3h3fD1 LYS 89 HE3 0.02 -0.01 0.09 -0.04 2.99 3.04 3h3fD1 LEU 90 H 0.04 0.29 0.17 -0.55 8.37 8.33 3h3fD1 LEU 90 HA 0.06 0.32 0.94 -0.75 4.35 4.92 3h3fD1 LEU 90 HB2 0.04 0.07 -0.11 -0.04 1.64 1.60 3h3fD1 LEU 90 HB3 0.03 -0.04 0.12 -0.04 1.64 1.71 3h3fD1 LEU 90 HG 0.04 -0.09 -0.28 -0.04 1.64 1.27 3h3fD1 LEU 90 HD13 0.05 0.05 -0.13 -0.04 0.93 0.86 3h3fD1 LEU 90 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 3h3fD1 VAL 91 H 0.08 0.77 0.30 -0.55 8.24 8.84 3h3fD1 VAL 91 HA 0.04 0.19 1.04 -0.75 4.13 4.64 3h3fD1 VAL 91 HB 0.07 0.03 0.05 -0.04 2.12 2.24 3h3fD1 VAL 91 HG13 0.04 -0.05 -0.20 -0.04 0.97 0.73 3h3fD1 VAL 91 HG23 0.08 0.02 -0.15 -0.04 0.95 0.85 3h3fD1 ILE 92 H 0.02 0.62 0.28 -0.55 8.25 8.63 3h3fD1 ILE 92 HA 0.03 0.28 1.02 -0.75 4.18 4.76 3h3fD1 ILE 92 HB 0.01 -0.03 0.27 -0.04 1.89 2.10 3h3fD1 ILE 92 HG12 0.02 0.01 -0.11 -0.04 1.49 1.37 3h3fD1 ILE 92 HG13 0.02 0.01 -0.25 -0.04 1.21 0.95 3h3fD1 ILE 92 HG23 0.01 -0.03 -0.16 -0.04 0.93 0.72 3h3fD1 ILE 92 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.74 3h3fD1 ILE 93 H 0.02 0.62 0.32 -0.55 8.25 8.67 3h3fD1 ILE 93 HA -0.02 0.10 0.83 -0.75 4.18 4.33 3h3fD1 ILE 93 HB 0.03 -0.10 0.26 -0.04 1.89 2.04 3h3fD1 ILE 93 HG12 -0.01 0.12 -0.07 -0.04 1.49 1.48 3h3fD1 ILE 93 HG13 -0.16 0.05 -0.06 -0.04 1.21 1.00 3h3fD1 ILE 93 HG23 -0.27 -0.01 -0.08 -0.04 0.93 0.53 3h3fD1 ILE 93 HD13 -0.05 -0.01 -0.30 -0.04 0.88 0.49 3h3fD1 THR 94 H 0.00 0.79 0.47 -0.55 8.28 8.99 3h3fD1 THR 94 HA 0.04 0.08 1.02 -0.75 4.39 4.78 3h3fD1 THR 94 HB -0.00 -0.16 0.10 -0.04 4.32 4.22 3h3fD1 THR 94 HG23 0.00 0.01 -0.25 -0.04 1.22 0.94 3h3fD1 ALA 95 H 0.02 0.11 0.08 -0.55 8.40 8.06 3h3fD1 ALA 95 HA 0.04 0.02 0.50 -0.75 4.34 4.14 3h3fD1 ALA 95 HB3 0.04 -0.00 -0.00 -0.04 1.41 1.41 3h3fD1 GLY 96 H 0.06 0.20 0.23 -0.55 8.43 8.37 3h3fD1 GLY 96 HA2 0.16 0.03 0.21 -0.51 4.01 3.90 3h3fD1 GLY 96 HA3 0.10 0.14 0.57 -0.51 4.01 4.32 3h3fD1 ALA 97 H 0.04 0.13 0.11 -0.55 8.40 8.13 3h3fD1 ALA 97 HA 0.01 0.02 0.40 -0.75 4.34 4.01 3h3fD1 ALA 97 HB3 0.00 0.06 -0.05 -0.04 1.41 1.38 3h3fD1 ARG 98 H 0.00 0.09 0.20 -0.55 8.46 8.20 3h3fD1 ARG 98 HA 0.00 0.04 0.78 -0.75 4.34 4.41 3h3fD1 ARG 98 HB2 -0.00 0.06 0.12 -0.04 1.90 2.03 3h3fD1 ARG 98 HB3 -0.01 -0.03 0.17 -0.04 1.80 1.89 3h3fD1 ARG 98 HG2 -0.01 -0.08 0.22 -0.04 1.67 1.77 3h3fD1 ARG 98 HG3 -0.01 0.07 0.07 -0.04 1.67 1.77 3h3fD1 ARG 98 HD2 -0.01 -0.01 0.08 -0.04 3.22 3.24 3h3fD1 ARG 98 HD3 -0.01 -0.03 0.09 -0.04 3.22 3.23 3h3fD1 GLN 99 H 0.01 0.05 0.14 -0.55 8.47 8.13 3h3fD1 GLN 99 HA -0.00 0.08 0.29 -0.75 4.36 3.97 3h3fD1 GLN 99 HB2 0.01 -0.01 0.02 -0.04 2.15 2.13 3h3fD1 GLN 99 HB3 0.01 -0.07 0.06 -0.04 2.02 1.98 3h3fD1 GLN 99 HG2 0.01 0.05 0.03 -0.04 2.40 2.45 3h3fD1 GLN 99 HG3 0.01 0.01 0.09 -0.04 2.39 2.46 3h3fD1 GLN 99 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.91 3h3fD1 GLN 99 HE22 0.02 0.01 0.00 -0.04 7.69 7.69 3h3fD1 GLN 100 H 0.00 0.14 0.09 -0.55 8.47 8.15 3h3fD1 GLN 100 HA 0.00 0.19 1.06 -0.75 4.36 4.86 3h3fD1 GLN 100 HB2 -0.00 0.04 -0.09 -0.04 2.15 2.06 3h3fD1 GLN 100 HB3 -0.00 0.17 -0.20 -0.04 2.02 1.94 3h3fD1 GLN 100 HG2 -0.01 -0.06 -0.00 -0.04 2.40 2.29 3h3fD1 GLN 100 HG3 -0.01 -0.11 0.05 -0.04 2.39 2.28 3h3fD1 GLN 100 HE21 -0.01 0.03 -0.03 -0.04 6.97 6.91 3h3fD1 GLN 100 HE22 -0.01 -0.09 -0.08 -0.04 7.69 7.46 3h3fD1 GLU 101 H 0.01 0.19 0.08 -0.55 8.60 8.33 3h3fD1 GLU 101 HA 0.01 0.05 0.33 -0.75 4.29 3.92 3h3fD1 GLU 101 HB2 -0.00 -0.06 -0.39 -0.04 2.09 1.60 3h3fD1 GLU 101 HB3 -0.00 0.08 0.07 -0.04 1.99 2.09 3h3fD1 GLU 101 HG2 0.00 0.02 0.06 -0.04 2.34 2.38 3h3fD1 GLU 101 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33 3h3fD1 GLY 102 H 0.01 -0.07 -0.06 -0.55 8.43 7.76 3h3fD1 GLY 102 HA2 0.00 -0.04 0.36 -0.51 4.01 3.82 3h3fD1 GLY 102 HA3 0.00 -0.04 0.48 -0.51 4.01 3.94 3h3fD1 GLU 103 H -0.00 0.38 0.06 -0.55 8.60 8.49 3h3fD1 GLU 103 HA -0.01 0.12 0.70 -0.75 4.29 4.34 3h3fD1 GLU 103 HB2 -0.01 0.07 0.04 -0.04 2.09 2.15 3h3fD1 GLU 103 HB3 -0.01 -0.07 0.03 -0.04 1.99 1.90 3h3fD1 GLU 103 HG2 -0.01 -0.09 0.07 -0.04 2.34 2.26 3h3fD1 GLU 103 HG3 -0.01 0.06 0.11 -0.04 2.34 2.45 3h3fD1 SER 104 H -0.01 0.07 0.11 -0.55 8.46 8.08 3h3fD1 SER 104 HA -0.01 0.18 0.15 -0.75 4.49 4.06 3h3fD1 SER 104 HB2 -0.01 0.16 0.16 -0.04 3.95 4.21 3h3fD1 SER 104 HB3 -0.02 -0.03 0.13 -0.04 3.93 3.97 3h3fD1 ARG 105 H -0.02 0.15 0.20 -0.55 8.46 8.25 3h3fD1 ARG 105 HA -0.02 0.25 0.90 -0.75 4.34 4.72 3h3fD1 ARG 105 HB2 -0.01 0.09 0.08 -0.04 1.90 2.02 3h3fD1 ARG 105 HB3 -0.02 0.01 0.18 -0.04 1.80 1.93 3h3fD1 ARG 105 HG2 -0.02 0.03 -0.55 -0.04 1.67 1.08 3h3fD1 ARG 105 HG3 -0.02 -0.03 -0.06 -0.04 1.67 1.52 3h3fD1 ARG 105 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.18 3h3fD1 ARG 105 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.11 3h3fD1 LEU 106 H -0.03 0.17 0.14 -0.55 8.37 8.11 3h3fD1 LEU 106 HA -0.05 0.14 0.49 -0.75 4.35 4.18 3h3fD1 LEU 106 HB2 -0.03 0.04 0.17 -0.04 1.64 1.77 3h3fD1 LEU 106 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.54 3h3fD1 LEU 106 HG -0.05 -0.00 -0.10 -0.04 1.64 1.45 3h3fD1 LEU 106 HD13 -0.06 0.02 0.06 -0.04 0.93 0.90 3h3fD1 LEU 106 HD23 -0.04 0.04 0.02 -0.04 0.89 0.87 3h3fD1 ASN 107 H -0.03 -0.04 -0.58 -0.55 8.53 7.33 3h3fD1 ASN 107 HA -0.03 0.09 0.10 -0.75 4.76 4.17 3h3fD1 ASN 107 HB2 -0.02 -0.01 0.02 -0.04 2.88 2.82 3h3fD1 ASN 107 HB3 -0.02 0.07 -0.12 -0.04 2.79 2.68 3h3fD1 ASN 107 HD21 -0.02 0.06 -0.00 -0.04 7.03 7.03 3h3fD1 ASN 107 HD22 -0.02 -0.00 -0.00 -0.04 7.74 7.67 3h3fD1 LEU 108 H -0.03 0.22 -0.33 -0.55 8.37 7.69 3h3fD1 LEU 108 HA -0.02 0.08 0.65 -0.75 4.35 4.30 3h3fD1 LEU 108 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 3h3fD1 LEU 108 HB3 -0.02 0.02 0.19 -0.04 1.64 1.79 3h3fD1 LEU 108 HG -0.03 0.02 -0.25 -0.04 1.64 1.34 3h3fD1 LEU 108 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 3h3fD1 LEU 108 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 3h3fD1 VAL 109 H -0.04 0.75 0.00 -0.55 8.24 8.41 3h3fD1 VAL 109 HA -0.08 0.00 0.43 -0.75 4.13 3.73 3h3fD1 VAL 109 HB -0.05 0.09 0.21 -0.04 2.12 2.32 3h3fD1 VAL 109 HG13 -0.08 -0.00 -0.08 -0.04 0.97 0.77 3h3fD1 VAL 109 HG23 -0.04 -0.02 0.03 -0.04 0.95 0.88 3h3fD1 GLN 110 H -0.07 0.91 0.07 -0.55 8.47 8.83 3h3fD1 GLN 110 HA -0.13 -0.01 0.29 -0.75 4.36 3.75 3h3fD1 GLN 110 HB2 -0.09 0.02 0.11 -0.04 2.15 2.15 3h3fD1 GLN 110 HB3 -0.06 0.03 0.02 -0.04 2.02 1.97 3h3fD1 GLN 110 HG2 -0.07 0.02 -0.04 -0.04 2.40 2.28 3h3fD1 GLN 110 HG3 -0.08 -0.03 -0.13 -0.04 2.39 2.11 3h3fD1 GLN 110 HE21 -0.21 0.42 0.22 -0.04 6.97 7.37 3h3fD1 GLN 110 HE22 -0.12 -0.06 0.05 -0.04 7.69 7.52 3h3fD1 ARG 111 H -0.05 0.36 -0.34 -0.55 8.46 7.88 3h3fD1 ARG 111 HA -0.04 0.04 0.47 -0.75 4.34 4.06 3h3fD1 ARG 111 HB2 -0.03 0.14 0.12 -0.04 1.90 2.09 3h3fD1 ARG 111 HB3 -0.02 -0.09 0.10 -0.04 1.80 1.76 3h3fD1 ARG 111 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.59 3h3fD1 ARG 111 HG3 -0.03 0.21 0.12 -0.04 1.67 1.93 3h3fD1 ARG 111 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 3h3fD1 ARG 111 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.14 3h3fD1 ASN 112 H -0.08 0.61 -0.21 -0.55 8.53 8.30 3h3fD1 ASN 112 HA 0.03 0.01 0.90 -0.75 4.76 4.95 3h3fD1 ASN 112 HB2 -0.23 0.12 0.08 -0.04 2.88 2.81 3h3fD1 ASN 112 HB3 -0.19 -0.04 0.04 -0.04 2.79 2.56 3h3fD1 ASN 112 HD21 -0.03 -0.02 0.05 -0.04 7.03 6.98 3h3fD1 ASN 112 HD22 -0.08 0.32 0.18 -0.04 7.74 8.12 3h3fD1 VAL 113 H -0.16 0.54 0.13 -0.55 8.24 8.20 3h3fD1 VAL 113 HA -0.17 0.01 0.52 -0.75 4.13 3.74 3h3fD1 VAL 113 HB -0.19 0.11 0.24 -0.04 2.12 2.24 3h3fD1 VAL 113 HG13 -0.46 0.00 -0.02 -0.04 0.97 0.44 3h3fD1 VAL 113 HG23 -0.24 0.02 -0.05 -0.04 0.95 0.64 3h3fD1 ASN 114 H -0.05 0.49 -0.34 -0.55 8.53 8.09 3h3fD1 ASN 114 HA -0.01 0.08 0.23 -0.75 4.76 4.31 3h3fD1 ASN 114 HB2 -0.01 0.09 0.07 -0.04 2.88 2.98 3h3fD1 ASN 114 HB3 -0.01 -0.03 0.03 -0.04 2.79 2.74 3h3fD1 ASN 114 HD21 -0.04 -0.04 -0.07 -0.04 7.03 6.83 3h3fD1 ASN 114 HD22 -0.03 -0.03 -0.02 -0.04 7.74 7.62 3h3fD1 ILE 115 H 0.08 0.20 -0.23 -0.55 8.25 7.75 3h3fD1 ILE 115 HA 0.10 0.07 0.66 -0.75 4.18 4.26 3h3fD1 ILE 115 HB 0.18 0.03 0.24 -0.04 1.89 2.31 3h3fD1 ILE 115 HG12 0.05 -0.06 0.03 -0.04 1.49 1.47 3h3fD1 ILE 115 HG13 0.04 0.06 0.02 -0.04 1.21 1.29 3h3fD1 ILE 115 HG23 0.17 -0.03 -0.16 -0.04 0.93 0.87 3h3fD1 ILE 115 HD13 0.04 -0.00 -0.06 -0.04 0.88 0.82 3h3fD1 PHE 116 H 0.35 0.92 -0.06 -0.55 8.34 9.01 3h3fD1 PHE 116 HA 0.02 -0.09 0.46 -0.75 4.62 4.25 3h3fD1 PHE 116 HB2 -0.02 0.19 0.15 -0.04 3.15 3.44 3h3fD1 PHE 116 HB3 -0.01 0.01 -0.06 -0.04 3.06 2.95 3h3fD1 PHE 116 HD2 0.01 -0.01 -0.07 -0.04 7.28 7.17 3h3fD1 PHE 116 HE2 0.01 0.11 -0.03 -0.04 7.38 7.43 3h3fD1 PHE 116 HZ 0.01 -0.08 -0.06 -0.04 7.32 7.14 3h3fD1 LYS 117 H 0.13 0.33 -0.32 -0.55 8.42 8.01 3h3fD1 LYS 117 HA 0.06 0.10 0.44 -0.75 4.32 4.15 3h3fD1 LYS 117 HB2 0.05 0.05 0.06 -0.04 1.87 1.99 3h3fD1 LYS 117 HB3 0.04 -0.00 0.05 -0.04 1.79 1.83 3h3fD1 LYS 117 HG2 0.05 0.07 0.03 -0.04 1.46 1.57 3h3fD1 LYS 117 HG3 0.00 0.19 0.01 -0.04 1.46 1.62 3h3fD1 LYS 117 HD2 -0.11 0.10 -0.02 -0.04 1.69 1.62 3h3fD1 LYS 117 HD3 -0.02 -0.06 -0.07 -0.04 1.68 1.48 3h3fD1 LYS 117 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 3h3fD1 LYS 117 HE3 0.03 0.13 0.01 -0.04 2.99 3.12 3h3fD1 PHE 118 H 0.18 0.16 -0.46 -0.55 8.34 7.66 3h3fD1 PHE 118 HA -0.08 0.13 0.68 -0.75 4.62 4.60 3h3fD1 PHE 118 HB2 -0.03 0.01 0.06 -0.04 3.15 3.15 3h3fD1 PHE 118 HB3 -0.03 0.13 0.17 -0.04 3.06 3.28 3h3fD1 PHE 118 HD2 -0.04 0.02 -0.03 -0.04 7.28 7.19 3h3fD1 PHE 118 HE2 0.08 -0.03 -0.04 -0.04 7.38 7.35 3h3fD1 PHE 118 HZ 0.10 0.00 -0.01 -0.04 7.32 7.37 3h3fD1 ILE 119 H 0.03 0.42 0.10 -0.55 8.25 8.25 3h3fD1 ILE 119 HA -0.67 0.01 0.37 -0.75 4.18 3.14 3h3fD1 ILE 119 HB -0.26 0.02 0.12 -0.04 1.89 1.72 3h3fD1 ILE 119 HG12 0.22 -0.04 -0.03 -0.04 1.49 1.61 3h3fD1 ILE 119 HG13 0.24 0.13 0.05 -0.04 1.21 1.59 3h3fD1 ILE 119 HG23 -0.16 -0.01 -0.20 -0.04 0.93 0.51 3h3fD1 ILE 119 HD13 0.02 -0.04 -0.10 -0.04 0.88 0.71 3h3fD1 ILE 120 H -0.20 0.54 -0.04 -0.55 8.25 8.00 3h3fD1 ILE 120 HA -0.23 -0.03 0.28 -0.75 4.18 3.45 3h3fD1 ILE 120 HB -0.11 0.15 0.02 -0.04 1.89 1.91 3h3fD1 ILE 120 HG12 -0.23 0.01 0.10 -0.04 1.49 1.34 3h3fD1 ILE 120 HG13 0.02 -0.00 0.00 -0.04 1.21 1.18 3h3fD1 ILE 120 HG23 -0.21 0.03 -0.11 -0.04 0.93 0.60 3h3fD1 ILE 120 HD13 -0.28 -0.03 -0.09 -0.04 0.88 0.44 3h3fD1 PRO 121 HA -0.19 0.11 0.35 -0.51 4.44 4.20 3h3fD1 PRO 121 HB2 -0.22 -0.00 0.01 -0.04 2.28 2.02 3h3fD1 PRO 121 HB3 -0.15 0.01 0.05 -0.04 2.02 1.89 3h3fD1 PRO 121 HG2 -0.10 0.27 0.11 -0.04 2.03 2.26 3h3fD1 PRO 121 HG3 -0.11 0.07 0.06 -0.04 2.03 2.00 3h3fD1 PRO 121 HD2 -0.20 0.03 -0.57 -0.04 3.68 2.89 3h3fD1 PRO 121 HD3 -0.12 0.10 0.00 -0.04 3.65 3.60 3h3fD1 ASN 122 H -0.46 0.37 -0.36 -0.55 8.53 7.53 3h3fD1 ASN 122 HA -0.30 0.02 0.38 -0.75 4.76 4.10 3h3fD1 ASN 122 HB2 -1.18 0.19 0.09 -0.04 2.88 1.95 3h3fD1 ASN 122 HB3 -0.73 -0.15 -0.03 -0.04 2.79 1.83 3h3fD1 ASN 122 HD21 -0.78 -0.14 0.03 -0.04 7.03 6.10 3h3fD1 ASN 122 HD22 -1.04 1.03 0.20 -0.04 7.74 7.88 3h3fD1 VAL 123 H -0.26 0.50 -0.24 -0.55 8.24 7.70 3h3fD1 VAL 123 HA 0.17 0.02 0.39 -0.75 4.13 3.95 3h3fD1 VAL 123 HB 0.11 -0.07 -0.00 -0.04 2.12 2.11 3h3fD1 VAL 123 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.86 3h3fD1 VAL 123 HG23 -0.01 0.02 -0.17 -0.04 0.95 0.76 3h3fD1 VAL 124 H -0.13 0.57 -0.06 -0.55 8.24 8.07 3h3fD1 VAL 124 HA 0.12 0.15 0.09 -0.75 4.13 3.74 3h3fD1 VAL 124 HB -0.02 0.04 0.04 -0.04 2.12 2.14 3h3fD1 VAL 124 HG13 -0.28 0.00 -0.00 -0.04 0.97 0.64 3h3fD1 VAL 124 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.74 3h3fD1 LYS 125 H -0.16 0.23 -0.66 -0.55 8.42 7.28 3h3fD1 LYS 125 HA -0.18 0.07 0.47 -0.75 4.32 3.93 3h3fD1 LYS 125 HB2 -0.26 0.06 0.05 -0.04 1.87 1.68 3h3fD1 LYS 125 HB3 -0.41 0.06 0.07 -0.04 1.79 1.47 3h3fD1 LYS 125 HG2 -0.99 -0.03 -0.21 -0.04 1.46 0.19 3h3fD1 LYS 125 HG3 -0.34 -0.03 0.02 -0.04 1.46 1.07 3h3fD1 LYS 125 HD2 -0.23 -0.04 -0.05 -0.04 1.69 1.33 3h3fD1 LYS 125 HD3 -0.30 0.07 -0.10 -0.04 1.68 1.31 3h3fD1 LYS 125 HE2 -0.14 -0.06 -0.05 -0.04 2.99 2.71 3h3fD1 LYS 125 HE3 -0.38 -0.01 -0.05 -0.04 2.99 2.50 3h3fD1 TYR 126 H -0.02 0.27 -0.39 -0.55 8.29 7.59 3h3fD1 TYR 126 HA -0.00 0.12 0.79 -0.75 4.56 4.71 3h3fD1 TYR 126 HB2 0.04 0.16 -0.02 -0.04 3.06 3.20 3h3fD1 TYR 126 HB3 0.03 -0.12 -0.16 -0.04 2.98 2.68 3h3fD1 TYR 126 HD2 0.03 0.16 -0.02 -0.04 7.15 7.28 3h3fD1 TYR 126 HE2 0.02 -0.07 -0.08 -0.04 6.85 6.68 3h3fD1 SER 127 H 0.12 0.62 0.02 -0.55 8.46 8.67 3h3fD1 SER 127 HA 0.07 0.11 0.73 -0.75 4.49 4.64 3h3fD1 SER 127 HB2 0.12 -0.04 0.16 -0.04 3.95 4.15 3h3fD1 SER 127 HB3 0.09 0.15 0.15 -0.04 3.93 4.27 3h3fD1 PRO 128 HA 0.08 0.17 0.42 -0.51 4.44 4.60 3h3fD1 PRO 128 HB2 -0.38 -0.02 -0.01 -0.04 2.28 1.82 3h3fD1 PRO 128 HB3 -0.13 0.09 0.09 -0.04 2.02 2.03 3h3fD1 PRO 128 HG2 -0.58 -0.00 -0.04 -0.04 2.03 1.37 3h3fD1 PRO 128 HG3 -0.21 0.02 -0.02 -0.04 2.03 1.77 3h3fD1 PRO 128 HD2 -0.02 0.08 -0.08 -0.04 3.68 3.62 3h3fD1 PRO 128 HD3 -0.04 0.16 -0.43 -0.04 3.65 3.30 3h3fD1 HIS 129 H -0.01 0.02 -0.59 -0.55 8.41 7.29 3h3fD1 HIS 129 HA -0.17 0.23 0.81 -0.75 4.63 4.75 3h3fD1 HIS 129 HB2 -0.01 0.01 -0.01 -0.04 3.26 3.20 3h3fD1 HIS 129 HB3 -0.05 0.01 0.15 -0.04 3.20 3.27 3h3fD1 HIS 129 HD2 0.00 0.01 -0.04 -0.04 6.97 6.90 3h3fD1 HIS 129 HE1 -0.02 -0.03 -0.04 -0.04 7.75 7.61 3h3fD1 CYS 130 H 0.04 0.27 -0.22 -0.55 8.50 8.04 3h3fD1 CYS 130 HA 0.05 0.16 0.35 -0.75 4.58 4.38 3h3fD1 CYS 130 HB2 0.10 -0.06 -0.25 -0.04 2.97 2.71 3h3fD1 CYS 130 HB3 0.10 0.12 -0.05 -0.04 2.97 3.11 3h3fD1 LYS 131 H 0.06 0.57 0.33 -0.55 8.42 8.83 3h3fD1 LYS 131 HA 0.11 0.26 0.86 -0.75 4.32 4.79 3h3fD1 LYS 131 HB2 0.06 0.04 0.18 -0.04 1.87 2.11 3h3fD1 LYS 131 HB3 0.08 -0.10 -0.14 -0.04 1.79 1.60 3h3fD1 LYS 131 HG2 0.05 -0.08 -0.07 -0.04 1.46 1.32 3h3fD1 LYS 131 HG3 0.06 -0.01 -0.00 -0.04 1.46 1.46 3h3fD1 LYS 131 HD2 0.02 -0.02 -0.12 -0.04 1.69 1.53 3h3fD1 LYS 131 HD3 0.02 -0.03 -0.22 -0.04 1.68 1.41 3h3fD1 LYS 131 HE2 0.04 0.14 0.14 -0.04 2.99 3.26 3h3fD1 LYS 131 HE3 0.03 -0.08 -0.02 -0.04 2.99 2.88 3h3fD1 LEU 132 H 0.20 0.72 0.29 -0.55 8.37 9.03 3h3fD1 LEU 132 HA 0.11 0.22 0.98 -0.75 4.35 4.91 3h3fD1 LEU 132 HB2 0.18 0.02 0.23 -0.04 1.64 2.03 3h3fD1 LEU 132 HB3 0.09 -0.11 -0.05 -0.04 1.64 1.53 3h3fD1 LEU 132 HG 0.31 0.10 -0.20 -0.04 1.64 1.82 3h3fD1 LEU 132 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.73 3h3fD1 LEU 132 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.79 3h3fD1 LEU 133 H 0.06 0.71 0.35 -0.55 8.37 8.95 3h3fD1 LEU 133 HA 0.06 0.31 0.97 -0.75 4.35 4.94 3h3fD1 LEU 133 HB2 0.04 0.07 -0.08 -0.04 1.64 1.62 3h3fD1 LEU 133 HB3 0.03 -0.05 0.15 -0.04 1.64 1.73 3h3fD1 LEU 133 HG 0.02 -0.12 -0.25 -0.04 1.64 1.25 3h3fD1 LEU 133 HD13 0.02 0.03 -0.20 -0.04 0.93 0.74 3h3fD1 LEU 133 HD23 0.00 -0.00 -0.10 -0.04 0.89 0.75 3h3fD1 VAL 134 H 0.06 0.82 0.40 -0.55 8.24 8.97 3h3fD1 VAL 134 HA 0.07 0.09 1.03 -0.75 4.13 4.57 3h3fD1 VAL 134 HB 0.06 -0.04 0.09 -0.04 2.12 2.18 3h3fD1 VAL 134 HG13 0.21 0.01 -0.16 -0.04 0.97 0.99 3h3fD1 VAL 134 HG23 0.12 0.05 -0.09 -0.04 0.95 0.98 3h3fD1 VAL 135 H 0.07 0.51 0.40 -0.55 8.24 8.67 3h3fD1 VAL 135 HA -0.00 0.02 0.89 -0.75 4.13 4.29 3h3fD1 VAL 135 HB 0.02 0.12 0.00 -0.04 2.12 2.22 3h3fD1 VAL 135 HG13 0.00 -0.03 -0.04 -0.04 0.97 0.85 3h3fD1 VAL 135 HG23 0.01 0.02 -0.18 -0.04 0.95 0.75 3h3fD1 SER 136 H 0.11 0.16 0.19 -0.55 8.46 8.38 3h3fD1 SER 136 HA 0.06 0.01 0.39 -0.75 4.49 4.20 3h3fD1 SER 136 HB2 0.18 -0.04 -0.11 -0.04 3.95 3.94 3h3fD1 SER 136 HB3 0.13 0.08 -0.09 -0.04 3.93 4.01 3h3fD1 ASN 137 H 0.04 0.14 0.14 -0.55 8.53 8.31 3h3fD1 ASN 137 HA 0.03 -0.02 0.78 -0.75 4.76 4.80 3h3fD1 ASN 137 HB2 0.04 0.03 0.13 -0.04 2.88 3.05 3h3fD1 ASN 137 HB3 0.05 0.02 0.00 -0.04 2.79 2.82 3h3fD1 ASN 137 HD21 0.16 -0.01 0.01 -0.04 7.03 7.14 3h3fD1 ASN 137 HD22 0.08 0.02 0.03 -0.04 7.74 7.82 3h3fD1 PRO 138 HA 0.05 -0.01 0.42 -0.51 4.44 4.39 3h3fD1 PRO 138 HB2 0.01 -0.09 0.03 -0.04 2.28 2.20 3h3fD1 PRO 138 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 3h3fD1 PRO 138 HG2 -0.04 -0.02 0.12 -0.04 2.03 2.05 3h3fD1 PRO 138 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 3h3fD1 PRO 138 HD2 -0.06 0.16 0.17 -0.04 3.68 3.91 3h3fD1 PRO 138 HD3 -0.02 0.13 0.22 -0.04 3.65 3.94 3h3fD1 VAL 139 H 0.07 0.10 0.16 -0.55 8.24 8.02 3h3fD1 VAL 139 HA -0.01 0.41 -0.03 -0.75 4.13 3.75 3h3fD1 VAL 139 HB -0.03 0.20 -0.12 -0.04 2.12 2.13 3h3fD1 VAL 139 HG13 -0.12 -0.03 0.08 -0.04 0.97 0.86 3h3fD1 VAL 139 HG23 -0.03 -0.02 -0.11 -0.04 0.95 0.75 3h3fD1 ASP 140 H 0.05 0.03 0.03 -0.55 8.40 7.97 3h3fD1 ASP 140 HA 0.04 0.10 0.44 -0.75 4.63 4.47 3h3fD1 ASP 140 HB2 0.08 -0.03 0.08 -0.04 2.71 2.81 3h3fD1 ASP 140 HB3 0.14 0.37 0.13 -0.04 2.70 3.30 3h3fD1 ILE 141 H 0.03 0.06 -0.17 -0.55 8.25 7.61 3h3fD1 ILE 141 HA 0.09 0.11 0.65 -0.75 4.18 4.27 3h3fD1 ILE 141 HB -0.02 0.08 0.04 -0.04 1.89 1.96 3h3fD1 ILE 141 HG12 0.04 -0.03 0.01 -0.04 1.49 1.47 3h3fD1 ILE 141 HG13 0.02 -0.07 0.03 -0.04 1.21 1.15 3h3fD1 ILE 141 HG23 0.03 0.01 -0.03 -0.04 0.93 0.90 3h3fD1 ILE 141 HD13 -0.00 0.02 -0.00 -0.04 0.88 0.86 3h3fD1 LEU 142 H -0.06 0.56 -0.07 -0.55 8.37 8.26 3h3fD1 LEU 142 HA -0.21 0.04 0.28 -0.75 4.35 3.70 3h3fD1 LEU 142 HB2 -0.11 0.12 -0.13 -0.04 1.64 1.49 3h3fD1 LEU 142 HB3 -0.49 -0.03 -0.06 -0.04 1.64 1.02 3h3fD1 LEU 142 HG -0.15 0.08 -0.10 -0.04 1.64 1.43 3h3fD1 LEU 142 HD13 -0.26 0.01 -0.36 -0.04 0.93 0.27 3h3fD1 LEU 142 HD23 -0.44 -0.01 -0.14 -0.04 0.89 0.26 3h3fD1 THR 143 H -0.09 0.38 -0.42 -0.55 8.28 7.60 3h3fD1 THR 143 HA -0.06 0.05 0.50 -0.75 4.39 4.13 3h3fD1 THR 143 HB -0.52 0.04 0.04 -0.04 4.32 3.83 3h3fD1 THR 143 HG23 -0.51 0.01 -0.32 -0.04 1.22 0.36 3h3fD1 TYR 144 H -0.26 0.34 -0.09 -0.55 8.29 7.73 3h3fD1 TYR 144 HA -0.07 0.06 0.46 -0.75 4.56 4.24 3h3fD1 TYR 144 HB2 0.27 -0.07 0.10 -0.04 3.06 3.32 3h3fD1 TYR 144 HB3 0.10 0.07 0.25 -0.04 2.98 3.36 3h3fD1 TYR 144 HD2 0.46 -0.06 -0.10 -0.04 7.15 7.41 3h3fD1 TYR 144 HE2 0.48 -0.00 -0.05 -0.04 6.85 7.24 3h3fD1 VAL 145 H 0.27 0.53 -0.01 -0.55 8.24 8.47 3h3fD1 VAL 145 HA 0.29 0.01 0.35 -0.75 4.13 4.03 3h3fD1 VAL 145 HB -0.06 0.09 0.03 -0.04 2.12 2.13 3h3fD1 VAL 145 HG13 0.11 -0.00 -0.18 -0.04 0.97 0.85 3h3fD1 VAL 145 HG23 0.05 0.04 -0.03 -0.04 0.95 0.98 3h3fD1 ALA 146 H 0.12 0.39 -0.44 -0.55 8.40 7.93 3h3fD1 ALA 146 HA 0.16 -0.01 0.31 -0.75 4.34 4.05 3h3fD1 ALA 146 HB3 0.20 0.01 0.06 -0.04 1.41 1.63 3h3fD1 TRP 147 H 0.16 0.61 -0.13 -0.55 7.97 8.06 3h3fD1 TRP 147 HA 0.02 0.01 0.34 -0.75 4.62 4.24 3h3fD1 TRP 147 HB2 0.18 -0.03 0.07 -0.04 3.23 3.40 3h3fD1 TRP 147 HB3 -0.01 0.08 0.21 -0.04 3.23 3.47 3h3fD1 TRP 147 HD1 0.19 0.02 -0.20 -0.04 7.22 7.19 3h3fD1 TRP 147 HE1 0.11 -0.02 -0.07 -0.04 10.20 10.18 3h3fD1 TRP 147 HE3 -0.01 -0.00 -0.07 -0.04 7.59 7.47 3h3fD1 TRP 147 HZ2 0.05 -0.01 -0.01 -0.04 7.44 7.43 3h3fD1 TRP 147 HZ3 0.29 -0.05 -0.05 -0.04 7.13 7.27 3h3fD1 TRP 147 HH2 0.08 -0.03 -0.03 -0.04 7.19 7.17 3h3fD1 LYS 148 H -0.11 0.67 -0.12 -0.55 8.42 8.31 3h3fD1 LYS 148 HA -0.71 0.00 0.29 -0.75 4.32 3.15 3h3fD1 LYS 148 HB2 -0.75 -0.06 -0.00 -0.04 1.87 1.02 3h3fD1 LYS 148 HB3 -0.31 0.07 0.15 -0.04 1.79 1.66 3h3fD1 LYS 148 HG2 -1.40 -0.05 -0.10 -0.04 1.46 -0.13 3h3fD1 LYS 148 HG3 -0.58 0.04 -0.17 -0.04 1.46 0.71 3h3fD1 LYS 148 HD2 -0.51 0.00 -0.03 -0.04 1.69 1.12 3h3fD1 LYS 148 HD3 -0.50 -0.04 -0.06 -0.04 1.68 1.03 3h3fD1 LYS 148 HE2 -0.34 0.02 -0.04 -0.04 2.99 2.59 3h3fD1 LYS 148 HE3 -0.16 -0.03 -0.04 -0.04 2.99 2.72 3h3fD1 ILE 149 H -0.03 0.73 0.09 -0.55 8.25 8.49 3h3fD1 ILE 149 HA -0.08 -0.00 0.34 -0.75 4.18 3.68 3h3fD1 ILE 149 HB -0.01 0.00 -0.00 -0.04 1.89 1.84 3h3fD1 ILE 149 HG12 0.19 0.02 0.01 -0.04 1.49 1.67 3h3fD1 ILE 149 HG13 0.28 0.01 0.04 -0.04 1.21 1.50 3h3fD1 ILE 149 HG23 -0.05 -0.00 -0.02 -0.04 0.93 0.82 3h3fD1 ILE 149 HD13 0.16 -0.01 -0.26 -0.04 0.88 0.73 3h3fD1 SER 150 H -0.23 0.34 -0.68 -0.55 8.46 7.35 3h3fD1 SER 150 HA -0.31 0.09 0.42 -0.75 4.49 3.94 3h3fD1 SER 150 HB2 -1.16 -0.05 0.03 -0.04 3.95 2.73 3h3fD1 SER 150 HB3 -0.43 -0.03 0.02 -0.04 3.93 3.44 3h3fD1 GLY 151 H -0.34 0.48 0.04 -0.55 8.43 8.06 3h3fD1 GLY 151 HA2 -0.29 -0.04 0.33 -0.51 4.01 3.51 3h3fD1 GLY 151 HA3 -0.11 0.03 0.43 -0.51 4.01 3.85 3h3fD1 PHE 152 H -0.01 0.02 -0.61 -0.55 8.34 7.19 3h3fD1 PHE 152 HA 0.04 0.09 0.51 -0.75 4.62 4.51 3h3fD1 PHE 152 HB2 0.15 -0.10 -0.05 -0.04 3.15 3.11 3h3fD1 PHE 152 HB3 0.15 0.09 -0.02 -0.04 3.06 3.24 3h3fD1 PHE 152 HD2 0.05 -0.02 -0.09 -0.04 7.28 7.17 3h3fD1 PHE 152 HE2 0.01 -0.04 -0.05 -0.04 7.38 7.26 3h3fD1 PHE 152 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 3h3fD1 PRO 153 HA 0.30 0.06 0.62 -0.51 4.44 4.91 3h3fD1 PRO 153 HB2 0.11 -0.09 0.03 -0.04 2.28 2.28 3h3fD1 PRO 153 HB3 0.11 0.02 0.15 -0.04 2.02 2.26 3h3fD1 PRO 153 HG2 0.01 0.07 0.11 -0.04 2.03 2.19 3h3fD1 PRO 153 HG3 0.07 0.07 0.13 -0.04 2.03 2.26 3h3fD1 PRO 153 HD2 0.02 0.11 0.24 -0.04 3.68 4.01 3h3fD1 PRO 153 HD3 0.08 0.22 0.27 -0.04 3.65 4.18 3h3fD1 LYS 154 H 0.26 0.15 0.16 -0.55 8.42 8.43 3h3fD1 LYS 154 HA 0.21 0.12 0.22 -0.75 4.32 4.11 3h3fD1 LYS 154 HB2 -0.27 -0.03 0.15 -0.04 1.87 1.68 3h3fD1 LYS 154 HB3 -0.42 0.01 0.12 -0.04 1.79 1.45 3h3fD1 LYS 154 HG2 0.09 -0.01 0.13 -0.04 1.46 1.63 3h3fD1 LYS 154 HG3 -0.00 0.03 -0.00 -0.04 1.46 1.45 3h3fD1 LYS 154 HD2 -0.23 0.06 0.04 -0.04 1.69 1.52 3h3fD1 LYS 154 HD3 -0.20 -0.04 0.03 -0.04 1.68 1.42 3h3fD1 LYS 154 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 3h3fD1 LYS 154 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 3h3fD1 ASN 155 H 0.09 0.06 -0.26 -0.55 8.53 7.88 3h3fD1 ASN 155 HA 0.04 0.15 0.80 -0.75 4.76 4.99 3h3fD1 ASN 155 HB2 0.04 0.11 0.03 -0.04 2.88 3.01 3h3fD1 ASN 155 HB3 0.03 0.00 0.13 -0.04 2.79 2.91 3h3fD1 ASN 155 HD21 0.01 -0.07 -0.01 -0.04 7.03 6.92 3h3fD1 ASN 155 HD22 0.03 0.63 0.04 -0.04 7.74 8.40 3h3fD1 ARG 156 H 0.15 0.37 -0.23 -0.55 8.46 8.20 3h3fD1 ARG 156 HA 0.10 0.12 0.55 -0.75 4.34 4.36 3h3fD1 ARG 156 HB2 0.11 0.13 0.11 -0.04 1.90 2.21 3h3fD1 ARG 156 HB3 0.05 0.09 0.27 -0.04 1.80 2.17 3h3fD1 ARG 156 HG2 0.01 0.05 -0.18 -0.04 1.67 1.52 3h3fD1 ARG 156 HG3 0.00 -0.11 -0.01 -0.04 1.67 1.51 3h3fD1 ARG 156 HD2 -0.17 0.39 0.03 -0.04 3.22 3.44 3h3fD1 ARG 156 HD3 -0.08 -0.00 -0.08 -0.04 3.22 3.02 3h3fD1 VAL 157 H 0.21 0.29 -0.37 -0.55 8.24 7.82 3h3fD1 VAL 157 HA 0.22 0.19 1.04 -0.75 4.13 4.83 3h3fD1 VAL 157 HB 0.39 -0.06 0.08 -0.04 2.12 2.50 3h3fD1 VAL 157 HG13 0.19 -0.04 -0.14 -0.04 0.97 0.94 3h3fD1 VAL 157 HG23 0.48 0.04 -0.24 -0.04 0.95 1.18 3h3fD1 ILE 158 H 0.13 0.85 0.34 -0.55 8.25 9.03 3h3fD1 ILE 158 HA 0.16 0.23 0.96 -0.75 4.18 4.78 3h3fD1 ILE 158 HB 0.07 -0.01 0.05 -0.04 1.89 1.96 3h3fD1 ILE 158 HG12 0.08 -0.03 -0.11 -0.04 1.49 1.38 3h3fD1 ILE 158 HG13 0.11 0.03 -0.54 -0.04 1.21 0.78 3h3fD1 ILE 158 HG23 0.06 -0.03 -0.17 -0.04 0.93 0.75 3h3fD1 ILE 158 HD13 0.08 0.04 -0.11 -0.04 0.88 0.84 3h3fD1 GLY 159 H 0.13 0.63 0.33 -0.55 8.43 8.96 3h3fD1 GLY 159 HA2 0.03 0.25 1.05 -0.51 4.01 4.83 3h3fD1 GLY 159 HA3 0.04 -0.05 0.38 -0.51 4.01 3.87 3h3fD1 SER 160 H 0.00 0.67 0.25 -0.55 8.46 8.83 3h3fD1 SER 160 HA -0.01 0.08 0.44 -0.75 4.49 4.24 3h3fD1 SER 160 HB2 -0.03 0.24 0.31 -0.04 3.95 4.42 3h3fD1 SER 160 HB3 -0.12 -0.08 0.04 -0.04 3.93 3.74 3h3fD1 GLY 161 H -0.11 0.08 -0.09 -0.55 8.43 7.75 3h3fD1 GLY 161 HA2 -0.04 -0.04 0.23 -0.51 4.01 3.64 3h3fD1 GLY 161 HA3 0.01 0.09 0.11 -0.51 4.01 3.72 3h3fD1 CYS 162 H 0.06 0.32 0.14 -0.55 8.50 8.47 3h3fD1 CYS 162 HA 0.17 0.03 0.85 -0.75 4.58 4.88 3h3fD1 CYS 162 HB2 0.10 0.22 0.05 -0.04 2.97 3.29 3h3fD1 CYS 162 HB3 0.09 -0.11 0.13 -0.04 2.97 3.04 3h3fD1 ASN 163 H 0.03 0.39 -0.00 -0.55 8.53 8.40 3h3fD1 ASN 163 HA 0.04 0.10 0.58 -0.75 4.76 4.73 3h3fD1 ASN 163 HB2 0.03 0.21 0.14 -0.04 2.88 3.22 3h3fD1 ASN 163 HB3 0.01 -0.11 0.04 -0.04 2.79 2.70 3h3fD1 ASN 163 HD21 0.03 0.09 -0.03 -0.04 7.03 7.07 3h3fD1 ASN 163 HD22 0.01 -0.08 -0.16 -0.04 7.74 7.46 3h3fD1 LEU 164 H 0.03 0.16 -0.18 -0.55 8.37 7.82 3h3fD1 LEU 164 HA 0.04 0.15 0.44 -0.75 4.35 4.22 3h3fD1 LEU 164 HB2 0.03 0.05 -0.00 -0.04 1.64 1.68 3h3fD1 LEU 164 HB3 0.07 -0.01 0.01 -0.04 1.64 1.67 3h3fD1 LEU 164 HG 0.06 0.02 -0.24 -0.04 1.64 1.43 3h3fD1 LEU 164 HD13 0.03 0.04 -0.12 -0.04 0.93 0.84 3h3fD1 LEU 164 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.74 3h3fD1 ASP 165 H 0.11 0.06 -0.25 -0.55 8.40 7.77 3h3fD1 ASP 165 HA 0.06 0.06 0.40 -0.75 4.63 4.39 3h3fD1 ASP 165 HB2 0.10 0.11 0.15 -0.04 2.71 3.03 3h3fD1 ASP 165 HB3 0.03 0.02 -0.07 -0.04 2.70 2.63 3h3fD1 SER 166 H 0.03 0.78 0.01 -0.55 8.46 8.74 3h3fD1 SER 166 HA 0.08 -0.04 0.52 -0.75 4.49 4.29 3h3fD1 SER 166 HB2 -0.12 0.15 0.22 -0.04 3.95 4.17 3h3fD1 SER 166 HB3 -0.27 0.12 0.19 -0.04 3.93 3.92 3h3fD1 ALA 167 H 0.01 0.44 -0.20 -0.55 8.40 8.11 3h3fD1 ALA 167 HA -0.00 0.07 0.42 -0.75 4.34 4.07 3h3fD1 ALA 167 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 3h3fD1 ARG 168 H 0.07 0.67 -0.10 -0.55 8.46 8.55 3h3fD1 ARG 168 HA 0.11 0.01 0.45 -0.75 4.34 4.16 3h3fD1 ARG 168 HB2 0.09 0.13 0.16 -0.04 1.90 2.24 3h3fD1 ARG 168 HB3 0.11 -0.05 -0.03 -0.04 1.80 1.79 3h3fD1 ARG 168 HG2 0.04 -0.04 0.01 -0.04 1.67 1.63 3h3fD1 ARG 168 HG3 0.05 0.10 0.01 -0.04 1.67 1.79 3h3fD1 ARG 168 HD2 0.05 -0.05 -0.13 -0.04 3.22 3.06 3h3fD1 ARG 168 HD3 0.05 0.05 0.01 -0.04 3.22 3.29 3h3fD1 PHE 169 H 0.22 0.52 -0.21 -0.55 8.34 8.33 3h3fD1 PHE 169 HA 0.04 0.02 0.52 -0.75 4.62 4.44 3h3fD1 PHE 169 HB2 0.01 0.05 0.07 -0.04 3.15 3.24 3h3fD1 PHE 169 HB3 -0.03 0.16 0.12 -0.04 3.06 3.28 3h3fD1 PHE 169 HD2 0.01 0.04 -0.20 -0.04 7.28 7.09 3h3fD1 PHE 169 HE2 0.08 -0.04 -0.18 -0.04 7.38 7.20 3h3fD1 PHE 169 HZ 0.05 -0.01 -0.13 -0.04 7.32 7.19 3h3fD1 ARG 170 H 0.04 0.64 -0.08 -0.55 8.46 8.51 3h3fD1 ARG 170 HA -0.21 -0.02 0.27 -0.75 4.34 3.63 3h3fD1 ARG 170 HB2 -0.02 0.09 0.14 -0.04 1.90 2.07 3h3fD1 ARG 170 HB3 -0.08 0.10 0.07 -0.04 1.80 1.85 3h3fD1 ARG 170 HG2 -0.13 -0.18 -0.04 -0.04 1.67 1.29 3h3fD1 ARG 170 HG3 -0.10 0.10 0.06 -0.04 1.67 1.70 3h3fD1 ARG 170 HD2 -0.09 0.01 0.11 -0.04 3.22 3.21 3h3fD1 ARG 170 HD3 -0.15 0.75 0.43 -0.04 3.22 4.21 3h3fD1 TYR 171 H 0.11 0.42 -0.28 -0.55 8.29 8.00 3h3fD1 TYR 171 HA -0.09 -0.02 0.54 -0.75 4.56 4.23 3h3fD1 TYR 171 HB2 -0.04 0.01 0.13 -0.04 3.06 3.12 3h3fD1 TYR 171 HB3 -0.02 0.18 0.16 -0.04 2.98 3.26 3h3fD1 TYR 171 HD2 -0.06 -0.01 0.01 -0.04 7.15 7.05 3h3fD1 TYR 171 HE2 -0.06 0.00 -0.03 -0.04 6.85 6.72 3h3fD1 LEU 172 H 0.00 0.43 -0.24 -0.55 8.37 8.02 3h3fD1 LEU 172 HA -0.42 0.03 0.46 -0.75 4.35 3.67 3h3fD1 LEU 172 HB2 0.02 0.07 0.17 -0.04 1.64 1.86 3h3fD1 LEU 172 HB3 -0.10 -0.04 0.02 -0.04 1.64 1.48 3h3fD1 LEU 172 HG 0.15 0.03 0.03 -0.04 1.64 1.80 3h3fD1 LEU 172 HD13 0.10 -0.01 -0.06 -0.04 0.93 0.93 3h3fD1 LEU 172 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 3h3fD1 MET 173 H -0.21 0.79 0.01 -0.55 8.47 8.52 3h3fD1 MET 173 HA 0.05 -0.02 0.43 -0.75 4.52 4.22 3h3fD1 MET 173 HB2 -0.33 0.20 0.10 -0.04 2.15 2.08 3h3fD1 MET 173 HB3 -0.11 0.06 0.01 -0.04 2.03 1.94 3h3fD1 MET 173 HG2 0.33 -0.03 -0.02 -0.04 2.63 2.87 3h3fD1 MET 173 HG3 -0.20 -0.05 -0.08 -0.04 2.56 2.19 3h3fD1 MET 173 HE3 -0.30 -0.01 -0.46 -0.04 2.10 1.29 3h3fD1 GLY 174 H -0.13 0.72 -0.15 -0.55 8.43 8.32 3h3fD1 GLY 174 HA2 -0.06 -0.07 0.39 -0.51 4.01 3.77 3h3fD1 GLY 174 HA3 -0.12 0.08 0.28 -0.51 4.01 3.74 3h3fD1 GLU 175 H -0.36 0.50 -0.10 -0.55 8.60 8.10 3h3fD1 GLU 175 HA -0.19 -0.00 0.45 -0.75 4.29 3.80 3h3fD1 GLU 175 HB2 -0.41 0.00 0.18 -0.04 2.09 1.82 3h3fD1 GLU 175 HB3 -0.23 0.00 0.02 -0.04 1.99 1.75 3h3fD1 GLU 175 HG2 -0.88 0.08 0.04 -0.04 2.34 1.54 3h3fD1 GLU 175 HG3 -0.48 -0.06 0.00 -0.04 2.34 1.76 3h3fD1 ARG 176 H -0.18 0.43 -0.23 -0.55 8.46 7.93 3h3fD1 ARG 176 HA -0.12 0.05 0.47 -0.75 4.34 3.98 3h3fD1 ARG 176 HB2 -0.17 0.10 0.14 -0.04 1.90 1.94 3h3fD1 ARG 176 HB3 -0.16 -0.06 0.00 -0.04 1.80 1.53 3h3fD1 ARG 176 HG2 -0.28 -0.03 -0.03 -0.04 1.67 1.29 3h3fD1 ARG 176 HG3 -0.47 0.07 0.01 -0.04 1.67 1.25 3h3fD1 ARG 176 HD2 -0.87 -0.03 -0.03 -0.04 3.22 2.25 3h3fD1 ARG 176 HD3 -0.38 0.01 -0.01 -0.04 3.22 2.79 3h3fD1 LEU 177 H 0.01 0.43 -0.05 -0.55 8.37 8.20 3h3fD1 LEU 177 HA 0.06 0.12 0.68 -0.75 4.35 4.45 3h3fD1 LEU 177 HB2 0.05 0.12 0.07 -0.04 1.64 1.83 3h3fD1 LEU 177 HB3 0.03 -0.05 -0.05 -0.04 1.64 1.54 3h3fD1 LEU 177 HG 0.07 -0.03 -0.03 -0.04 1.64 1.60 3h3fD1 LEU 177 HD13 0.24 -0.02 -0.15 -0.04 0.93 0.96 3h3fD1 LEU 177 HD23 0.14 0.02 -0.10 -0.04 0.89 0.91 3h3fD1 GLY 178 H -0.04 0.43 -0.18 -0.55 8.43 8.10 3h3fD1 GLY 178 HA2 -0.02 0.00 0.25 -0.51 4.01 3.73 3h3fD1 GLY 178 HA3 -0.00 0.07 0.63 -0.51 4.01 4.20 3h3fD1 VAL 179 H -0.02 0.38 0.07 -0.55 8.24 8.12 3h3fD1 VAL 179 HA 0.03 0.12 0.83 -0.75 4.13 4.35 3h3fD1 VAL 179 HB 0.00 -0.04 -0.14 -0.04 2.12 1.91 3h3fD1 VAL 179 HG13 0.02 0.04 -0.09 -0.04 0.97 0.90 3h3fD1 VAL 179 HG23 0.02 0.02 -0.36 -0.04 0.95 0.59 3h3fD1 HIS 180 H 0.12 0.14 0.11 -0.55 8.41 8.24 3h3fD1 HIS 180 HA 0.01 0.09 0.57 -0.75 4.63 4.54 3h3fD1 HIS 180 HB2 0.00 0.09 0.14 -0.04 3.26 3.46 3h3fD1 HIS 180 HB3 -0.01 -0.05 0.05 -0.04 3.20 3.15 3h3fD1 HIS 180 HD2 0.01 0.06 0.03 -0.04 6.97 7.02 3h3fD1 HIS 180 HE1 0.01 0.06 0.01 -0.04 7.75 7.78 3h3fD1 ALA 181 H -0.29 0.17 0.18 -0.55 8.40 7.92 3h3fD1 ALA 181 HA -0.04 0.15 0.35 -0.75 4.34 4.04 3h3fD1 ALA 181 HB3 0.00 0.00 -0.05 -0.04 1.41 1.33 3h3fD1 LEU 182 H 0.68 0.02 -0.35 -0.55 8.37 8.18 3h3fD1 LEU 182 HA 0.05 0.08 0.40 -0.75 4.35 4.13 3h3fD1 LEU 182 HB2 0.03 -0.10 0.02 -0.04 1.64 1.55 3h3fD1 LEU 182 HB3 -0.02 0.06 -0.14 -0.04 1.64 1.49 3h3fD1 LEU 182 HG -0.03 0.04 0.01 -0.04 1.64 1.62 3h3fD1 LEU 182 HD13 0.06 0.00 0.02 -0.04 0.93 0.97 3h3fD1 LEU 182 HD23 -0.22 -0.01 -0.00 -0.04 0.89 0.62 3h3fD1 SER 183 H 0.02 0.43 -0.46 -0.55 8.46 7.90 3h3fD1 SER 183 HA -0.08 0.11 0.64 -0.75 4.49 4.40 3h3fD1 SER 183 HB2 0.01 0.16 0.03 -0.04 3.95 4.11 3h3fD1 SER 183 HB3 -0.00 -0.07 0.08 -0.04 3.93 3.90 3h3fD1 CYS 184 H -0.17 0.30 -0.16 -0.55 8.50 7.92 3h3fD1 CYS 184 HA -0.17 0.16 0.89 -0.75 4.58 4.71 3h3fD1 CYS 184 HB2 -0.12 0.04 0.15 -0.04 2.97 3.00 3h3fD1 CYS 184 HB3 -0.10 -0.06 -0.05 -0.04 2.97 2.71 3h3fD1 HIS 185 H -0.01 0.56 0.33 -0.55 8.41 8.75 3h3fD1 HIS 185 HA -0.05 0.23 1.04 -0.75 4.63 5.10 3h3fD1 HIS 185 HB2 0.14 -0.05 0.07 -0.04 3.26 3.39 3h3fD1 HIS 185 HB3 0.20 -0.01 0.05 -0.04 3.20 3.39 3h3fD1 HIS 185 HD2 0.07 0.01 -0.08 -0.04 6.97 6.92 3h3fD1 HIS 185 HE1 0.04 -0.08 -0.03 -0.04 7.75 7.64 3h3fD1 GLY 186 H -0.15 0.43 0.22 -0.55 8.43 8.38 3h3fD1 GLY 186 HA2 0.34 0.12 0.18 -0.51 4.01 4.13 3h3fD1 GLY 186 HA3 0.19 0.02 0.41 -0.51 4.01 4.12 3h3fD1 TRP 187 H 0.31 0.23 0.08 -0.55 7.97 8.05 3h3fD1 TRP 187 HA 0.08 0.18 0.77 -0.75 4.62 4.90 3h3fD1 TRP 187 HB2 0.02 -0.03 0.08 -0.04 3.23 3.26 3h3fD1 TRP 187 HB3 0.02 0.04 -0.11 -0.04 3.23 3.13 3h3fD1 TRP 187 HD1 0.07 -0.00 -0.20 -0.04 7.22 7.05 3h3fD1 TRP 187 HE1 0.06 0.05 -0.10 -0.04 10.20 10.17 3h3fD1 TRP 187 HE3 0.04 -0.02 -0.12 -0.04 7.59 7.45 3h3fD1 TRP 187 HZ2 0.02 0.05 -0.05 -0.04 7.44 7.42 3h3fD1 TRP 187 HZ3 0.05 -0.07 -0.37 -0.04 7.13 6.69 3h3fD1 TRP 187 HH2 0.00 0.19 -0.22 -0.04 7.19 7.13 3h3fD1 ILE 188 H 0.03 0.21 0.16 -0.55 8.25 8.10 3h3fD1 ILE 188 HA -0.09 0.23 0.83 -0.75 4.18 4.39 3h3fD1 ILE 188 HB 0.00 -0.03 0.03 -0.04 1.89 1.86 3h3fD1 ILE 188 HG12 -0.40 -0.00 -0.17 -0.04 1.49 0.88 3h3fD1 ILE 188 HG13 -0.13 0.02 -0.21 -0.04 1.21 0.85 3h3fD1 ILE 188 HG23 -0.01 0.00 -0.29 -0.04 0.93 0.59 3h3fD1 ILE 188 HD13 -0.15 -0.00 -0.17 -0.04 0.88 0.52 3h3fD1 LEU 189 H -0.03 0.50 0.18 -0.55 8.37 8.47 3h3fD1 LEU 189 HA 0.06 0.17 0.67 -0.75 4.35 4.50 3h3fD1 LEU 189 HB2 0.01 0.06 0.02 -0.04 1.64 1.70 3h3fD1 LEU 189 HB3 -0.03 0.04 -0.00 -0.04 1.64 1.61 3h3fD1 LEU 189 HG 0.00 0.17 0.01 -0.04 1.64 1.78 3h3fD1 LEU 189 HD13 0.26 0.01 -0.44 -0.04 0.93 0.72 3h3fD1 LEU 189 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 3h3fD1 GLY 190 H -0.02 0.66 0.22 -0.55 8.43 8.74 3h3fD1 GLY 190 HA2 -0.03 0.09 0.35 -0.51 4.01 3.91 3h3fD1 GLY 190 HA3 0.00 0.10 0.66 -0.51 4.01 4.26 3h3fD1 GLU 191 H 0.04 0.31 0.07 -0.55 8.60 8.47 3h3fD1 GLU 191 HA 0.08 0.04 0.54 -0.75 4.29 4.19 3h3fD1 GLU 191 HB2 0.05 0.01 0.04 -0.04 2.09 2.15 3h3fD1 GLU 191 HB3 0.05 0.02 -0.03 -0.04 1.99 1.99 3h3fD1 GLU 191 HG2 0.07 -0.02 -0.00 -0.04 2.34 2.34 3h3fD1 GLU 191 HG3 0.06 0.04 0.01 -0.04 2.34 2.41 3h3fD1 HIS 192 H 0.17 0.03 0.13 -0.55 8.41 8.20 3h3fD1 HIS 192 HA 0.02 0.09 0.25 -0.75 4.63 4.23 3h3fD1 HIS 192 HB2 0.03 -0.01 0.02 -0.04 3.26 3.27 3h3fD1 HIS 192 HB3 0.03 -0.14 0.13 -0.04 3.20 3.17 3h3fD1 HIS 192 HD2 0.02 -0.11 -0.01 -0.04 6.97 6.82 3h3fD1 HIS 192 HE1 0.02 -0.08 0.04 -0.04 7.75 7.68 3h3fD1 GLY 193 H -0.46 0.14 0.17 -0.55 8.43 7.73 3h3fD1 GLY 193 HA2 -0.27 0.08 0.37 -0.51 4.01 3.68 3h3fD1 GLY 193 HA3 -0.14 0.11 0.83 -0.51 4.01 4.30 3h3fD1 ASP 194 H -0.05 0.16 0.18 -0.55 8.40 8.14 3h3fD1 ASP 194 HA -0.04 0.11 0.28 -0.75 4.63 4.23 3h3fD1 ASP 194 HB2 0.01 0.06 0.09 -0.04 2.71 2.82 3h3fD1 ASP 194 HB3 -0.03 0.02 0.10 -0.04 2.70 2.74 3h3fD1 SER 195 H 0.01 0.05 -0.46 -0.55 8.46 7.51 3h3fD1 SER 195 HA 0.06 0.25 0.78 -0.75 4.49 4.82 3h3fD1 SER 195 HB2 0.04 -0.03 -0.01 -0.04 3.95 3.91 3h3fD1 SER 195 HB3 0.06 -0.01 0.15 -0.04 3.93 4.08 3h3fD1 SER 196 H 0.05 0.22 -0.44 -0.55 8.46 7.73 3h3fD1 SER 196 HA 0.03 0.01 0.24 -0.75 4.49 4.02 3h3fD1 SER 196 HB2 0.05 -0.11 -0.13 -0.04 3.95 3.72 3h3fD1 SER 196 HB3 0.03 -0.04 0.00 -0.04 3.93 3.88 3h3fD1 VAL 197 H -0.05 0.86 0.30 -0.55 8.24 8.79 3h3fD1 VAL 197 HA -0.29 0.33 1.13 -0.75 4.13 4.54 3h3fD1 VAL 197 HB -0.10 -0.13 0.09 -0.04 2.12 1.94 3h3fD1 VAL 197 HG13 -0.21 0.01 -0.04 -0.04 0.97 0.70 3h3fD1 VAL 197 HG23 -0.04 0.09 -0.08 -0.04 0.95 0.88 3h3fD1 PRO 198 HA -0.51 0.11 0.70 -0.51 4.44 4.23 3h3fD1 PRO 198 HB2 -1.77 -0.00 -0.02 -0.04 2.28 0.44 3h3fD1 PRO 198 HB3 -0.94 0.01 0.06 -0.04 2.02 1.11 3h3fD1 PRO 198 HG2 -0.61 -0.00 0.19 -0.04 2.03 1.57 3h3fD1 PRO 198 HG3 -0.89 0.03 0.10 -0.04 2.03 1.23 3h3fD1 PRO 198 HD2 -0.52 0.13 0.27 -0.04 3.68 3.51 3h3fD1 PRO 198 HD3 -1.33 0.24 0.05 -0.04 3.65 2.56 3h3fD1 VAL 199 H -0.22 0.68 0.33 -0.55 8.24 8.49 3h3fD1 VAL 199 HA -0.15 0.07 0.54 -0.75 4.13 3.84 3h3fD1 VAL 199 HB 0.08 0.02 0.27 -0.04 2.12 2.45 3h3fD1 VAL 199 HG13 0.04 -0.06 -0.03 -0.04 0.97 0.88 3h3fD1 VAL 199 HG23 -0.00 0.05 -0.00 -0.04 0.95 0.95 3h3fD1 TRP 200 H -0.17 0.37 0.24 -0.55 7.97 7.86 3h3fD1 TRP 200 HA 0.11 0.04 0.20 -0.75 4.62 4.22 3h3fD1 TRP 200 HB2 0.03 -0.03 0.11 -0.04 3.23 3.30 3h3fD1 TRP 200 HB3 0.04 0.09 -0.01 -0.04 3.23 3.30 3h3fD1 TRP 200 HD1 -0.01 -0.07 0.14 -0.04 7.22 7.25 3h3fD1 TRP 200 HE1 -0.06 0.01 0.12 -0.04 10.20 10.22 3h3fD1 TRP 200 HE3 0.14 0.01 -0.11 -0.04 7.59 7.59 3h3fD1 TRP 200 HZ2 0.03 0.03 0.06 -0.04 7.44 7.52 3h3fD1 TRP 200 HZ3 0.47 0.03 -0.15 -0.04 7.13 7.44 3h3fD1 TRP 200 HH2 0.29 0.03 -0.14 -0.04 7.19 7.33 3h3fD1 SER 201 H 0.19 0.05 -0.20 -0.55 8.46 7.96 3h3fD1 SER 201 HA 0.13 0.08 0.35 -0.75 4.49 4.30 3h3fD1 SER 201 HB2 0.07 0.05 0.06 -0.04 3.95 4.08 3h3fD1 SER 201 HB3 0.11 -0.05 0.09 -0.04 3.93 4.04 3h3fD1 GLY 202 H 0.12 0.25 -0.27 -0.55 8.43 7.98 3h3fD1 GLY 202 HA2 0.08 0.25 0.91 -0.51 4.01 4.74 3h3fD1 GLY 202 HA3 0.09 -0.04 0.30 -0.51 4.01 3.85 3h3fD1 MET 203 H 0.15 0.28 -0.24 -0.55 8.47 8.12 3h3fD1 MET 203 HA 0.18 0.28 0.76 -0.75 4.52 4.98 3h3fD1 MET 203 HB2 0.14 0.02 0.16 -0.04 2.15 2.43 3h3fD1 MET 203 HB3 0.07 0.03 0.05 -0.04 2.03 2.13 3h3fD1 MET 203 HG2 0.24 -0.03 0.07 -0.04 2.63 2.86 3h3fD1 MET 203 HG3 0.20 0.05 -0.04 -0.04 2.56 2.73 3h3fD1 MET 203 HE3 0.22 0.01 -0.06 -0.04 2.10 2.23 3h3fD1 ASN 204 H 0.14 0.53 0.35 -0.55 8.53 9.00 3h3fD1 ASN 204 HA 0.03 0.05 0.54 -0.75 4.76 4.63 3h3fD1 ASN 204 HB2 0.06 0.10 -0.46 -0.04 2.88 2.55 3h3fD1 ASN 204 HB3 0.08 0.05 -0.61 -0.04 2.79 2.26 3h3fD1 ASN 204 HD21 0.06 -0.00 -0.15 -0.04 7.03 6.89 3h3fD1 ASN 204 HD22 0.10 0.09 -0.31 -0.04 7.74 7.58 3h3fD1 VAL 205 H 0.05 0.48 0.22 -0.55 8.24 8.44 3h3fD1 VAL 205 HA 0.08 0.35 0.94 -0.75 4.13 4.75 3h3fD1 VAL 205 HB 0.02 -0.00 0.12 -0.04 2.12 2.22 3h3fD1 VAL 205 HG13 0.02 0.04 -0.08 -0.04 0.97 0.91 3h3fD1 VAL 205 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.81 3h3fD1 ALA 206 H 0.13 0.31 0.15 -0.55 8.40 8.44 3h3fD1 ALA 206 HA 0.08 0.06 0.33 -0.75 4.34 4.06 3h3fD1 ALA 206 HB3 0.04 0.04 0.02 -0.04 1.41 1.47 3h3fD1 GLY 207 H 0.09 0.04 -0.46 -0.55 8.43 7.55 3h3fD1 GLY 207 HA2 0.03 -0.02 0.17 -0.51 4.01 3.68 3h3fD1 GLY 207 HA3 0.02 0.11 0.44 -0.51 4.01 4.07 3h3fD1 VAL 208 H 0.04 0.72 -0.28 -0.55 8.24 8.18 3h3fD1 VAL 208 HA 0.02 0.12 0.99 -0.75 4.13 4.51 3h3fD1 VAL 208 HB 0.01 0.01 0.04 -0.04 2.12 2.14 3h3fD1 VAL 208 HG13 0.02 0.07 0.01 -0.04 0.97 1.03 3h3fD1 VAL 208 HG23 0.00 -0.02 -0.11 -0.04 0.95 0.78 3h3fD1 SER 209 H 0.02 0.23 0.10 -0.55 8.46 8.25 3h3fD1 SER 209 HA 0.03 0.21 0.47 -0.75 4.49 4.45 3h3fD1 SER 209 HB2 0.03 0.12 0.11 -0.04 3.95 4.17 3h3fD1 SER 209 HB3 0.02 0.03 0.21 -0.04 3.93 4.15 3h3fD1 LEU 210 H -0.01 0.60 0.36 -0.55 8.37 8.77 3h3fD1 LEU 210 HA -0.08 0.06 0.31 -0.75 4.35 3.89 3h3fD1 LEU 210 HB2 -0.10 0.09 0.08 -0.04 1.64 1.67 3h3fD1 LEU 210 HB3 -0.26 -0.03 -0.07 -0.04 1.64 1.24 3h3fD1 LEU 210 HG -0.37 -0.01 -0.00 -0.04 1.64 1.22 3h3fD1 LEU 210 HD13 -0.08 0.01 -0.01 -0.04 0.93 0.80 3h3fD1 LEU 210 HD23 -0.43 -0.01 -0.10 -0.04 0.89 0.30 3h3fD1 LYS 211 H 0.02 0.17 -0.24 -0.55 8.42 7.81 3h3fD1 LYS 211 HA -0.00 0.14 0.37 -0.75 4.32 4.07 3h3fD1 LYS 211 HB2 0.08 0.12 0.10 -0.04 1.87 2.13 3h3fD1 LYS 211 HB3 0.04 -0.02 0.05 -0.04 1.79 1.81 3h3fD1 LYS 211 HG2 0.06 -0.06 -0.03 -0.04 1.46 1.38 3h3fD1 LYS 211 HG3 0.02 0.02 -0.19 -0.04 1.46 1.27 3h3fD1 LYS 211 HD2 0.00 0.06 0.07 -0.04 1.69 1.78 3h3fD1 LYS 211 HD3 0.11 -0.07 -0.11 -0.04 1.68 1.56 3h3fD1 LYS 211 HE2 0.04 -0.11 -0.01 -0.04 2.99 2.87 3h3fD1 LYS 211 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3h3fD1 THR 212 H 0.01 0.21 -0.20 -0.55 8.28 7.75 3h3fD1 THR 212 HA -0.00 0.07 0.34 -0.75 4.39 4.04 3h3fD1 THR 212 HB 0.00 0.05 -0.09 -0.04 4.32 4.25 3h3fD1 THR 212 HG23 0.00 -0.01 0.03 -0.04 1.22 1.21 3h3fD1 LEU 213 H -0.00 0.28 -0.25 -0.55 8.37 7.85 3h3fD1 LEU 213 HA 0.01 0.07 0.62 -0.75 4.35 4.29 3h3fD1 LEU 213 HB2 -0.01 0.05 0.03 -0.04 1.64 1.68 3h3fD1 LEU 213 HB3 0.00 0.05 -0.05 -0.04 1.64 1.60 3h3fD1 LEU 213 HG 0.02 -0.02 0.01 -0.04 1.64 1.60 3h3fD1 LEU 213 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.87 3h3fD1 LEU 213 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 3h3fD1 HIS 214 H 0.03 0.39 -0.33 -0.55 8.41 7.96 3h3fD1 HIS 214 HA -0.05 0.15 0.86 -0.75 4.63 4.84 3h3fD1 HIS 214 HB2 -0.11 0.02 -0.14 -0.04 3.26 2.99 3h3fD1 HIS 214 HB3 -0.18 -0.03 0.11 -0.04 3.20 3.05 3h3fD1 HIS 214 HD2 -0.12 -0.12 -0.23 -0.04 6.97 6.46 3h3fD1 HIS 214 HE1 0.04 0.03 -0.02 -0.04 7.75 7.76 3h3fD1 PRO 215 HA -0.07 0.23 0.26 -0.51 4.44 4.35 3h3fD1 PRO 215 HB2 -0.11 -0.04 0.01 -0.04 2.28 2.09 3h3fD1 PRO 215 HB3 -0.07 0.04 0.08 -0.04 2.02 2.03 3h3fD1 PRO 215 HG2 -0.10 0.01 0.06 -0.04 2.03 1.96 3h3fD1 PRO 215 HG3 -0.07 0.16 0.00 -0.04 2.03 2.08 3h3fD1 PRO 215 HD2 -0.36 -0.06 0.13 -0.04 3.68 3.35 3h3fD1 PRO 215 HD3 -0.17 0.33 0.20 -0.04 3.65 3.97 3h3fD1 GLU 216 H -0.32 0.14 -0.20 -0.55 8.60 7.67 3h3fD1 GLU 216 HA -0.12 0.15 0.36 -0.75 4.29 3.93 3h3fD1 GLU 216 HB2 -0.08 -0.05 0.03 -0.04 2.09 1.95 3h3fD1 GLU 216 HB3 -0.14 0.07 0.02 -0.04 1.99 1.91 3h3fD1 GLU 216 HG2 -0.53 0.06 -0.06 -0.04 2.34 1.77 3h3fD1 GLU 216 HG3 -0.05 -0.19 0.02 -0.04 2.34 2.08 3h3fD1 LEU 217 H -0.12 0.52 -0.64 -0.55 8.37 7.58 3h3fD1 LEU 217 HA -0.07 -0.11 0.50 -0.75 4.35 3.92 3h3fD1 LEU 217 HB2 -0.02 0.21 0.00 -0.04 1.64 1.79 3h3fD1 LEU 217 HB3 -0.10 0.07 0.09 -0.04 1.64 1.65 3h3fD1 LEU 217 HG -0.19 -0.12 -0.14 -0.04 1.64 1.15 3h3fD1 LEU 217 HD13 -0.78 0.01 -0.06 -0.04 0.93 0.05 3h3fD1 LEU 217 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.77 3h3fD1 GLY 218 H -0.44 0.00 0.20 -0.55 8.43 7.65 3h3fD1 GLY 218 HA2 -1.21 -0.07 0.30 -0.51 4.01 2.52 3h3fD1 GLY 218 HA3 -2.55 0.14 0.61 -0.51 4.01 1.69 3h3fD1 THR 219 H -0.27 0.20 -0.34 -0.55 8.28 7.32 3h3fD1 THR 219 HA -0.13 0.17 0.70 -0.75 4.39 4.38 3h3fD1 THR 219 HB -0.10 0.09 -0.15 -0.04 4.32 4.12 3h3fD1 THR 219 HG23 -0.05 -0.05 -0.07 -0.04 1.22 1.00 3h3fD1 ASP 220 H -0.03 0.18 0.10 -0.55 8.40 8.10 3h3fD1 ASP 220 HA -0.00 0.09 0.42 -0.75 4.63 4.38 3h3fD1 ASP 220 HB2 -0.00 -0.04 0.18 -0.04 2.71 2.80 3h3fD1 ASP 220 HB3 0.00 0.08 -0.03 -0.04 2.70 2.72 3h3fD1 ALA 221 H -0.02 0.07 -0.05 -0.55 8.40 7.85 3h3fD1 ALA 221 HA -0.00 0.12 0.24 -0.75 4.34 3.95 3h3fD1 ALA 221 HB3 -0.02 0.01 0.08 -0.04 1.41 1.45 3h3fD1 ASP 222 H -0.01 0.36 -1.27 -0.55 8.40 6.93 3h3fD1 ASP 222 HA 0.01 -0.00 0.42 -0.75 4.63 4.30 3h3fD1 ASP 222 HB2 -0.03 0.28 0.31 -0.04 2.71 3.22 3h3fD1 ASP 222 HB3 0.03 -0.08 0.32 -0.04 2.70 2.93 3h3fD1 LYS 223 H 0.04 0.21 0.30 -0.55 8.42 8.42 3h3fD1 LYS 223 HA 0.05 0.10 0.45 -0.75 4.32 4.16 3h3fD1 LYS 223 HB2 0.11 -0.08 0.13 -0.04 1.87 1.98 3h3fD1 LYS 223 HB3 0.07 0.05 0.04 -0.04 1.79 1.91 3h3fD1 LYS 223 HG2 0.02 0.03 0.10 -0.04 1.46 1.58 3h3fD1 LYS 223 HG3 0.01 0.03 0.17 -0.04 1.46 1.63 3h3fD1 LYS 223 HD2 0.01 -0.02 0.06 -0.04 1.69 1.70 3h3fD1 LYS 223 HD3 0.04 0.02 0.03 -0.04 1.68 1.73 3h3fD1 LYS 223 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 3h3fD1 LYS 223 HE3 0.01 0.01 0.04 -0.04 2.99 3.01 3h3fD1 GLU 224 H 0.23 -0.05 -0.28 -0.55 8.60 7.96 3h3fD1 GLU 224 HA 0.08 0.23 0.55 -0.75 4.29 4.39 3h3fD1 GLU 224 HB2 0.43 -0.12 0.01 -0.04 2.09 2.38 3h3fD1 GLU 224 HB3 0.22 0.05 -0.01 -0.04 1.99 2.21 3h3fD1 GLU 224 HG2 0.12 0.09 -0.08 -0.04 2.34 2.42 3h3fD1 GLU 224 HG3 0.23 -0.07 -0.06 -0.04 2.34 2.40 3h3fD1 GLN 225 H 0.17 -0.05 -0.07 -0.55 8.47 7.97 3h3fD1 GLN 225 HA 0.07 0.08 0.39 -0.75 4.36 4.14 3h3fD1 GLN 225 HB2 -0.01 0.41 -0.09 -0.04 2.15 2.42 3h3fD1 GLN 225 HB3 0.02 -0.18 0.21 -0.04 2.02 2.03 3h3fD1 GLN 225 HG2 0.03 -0.04 -0.01 -0.04 2.40 2.34 3h3fD1 GLN 225 HG3 0.04 0.27 -0.33 -0.04 2.39 2.33 3h3fD1 GLN 225 HE21 -0.00 -0.06 -0.02 -0.04 6.97 6.84 3h3fD1 GLN 225 HE22 -0.00 0.12 -0.14 -0.04 7.69 7.63 3h3fD1 TRP 226 H 0.36 0.06 0.06 -0.55 7.97 7.90 3h3fD1 TRP 226 HA 0.11 0.21 0.23 -0.75 4.62 4.42 3h3fD1 TRP 226 HB2 -0.03 -0.14 0.14 -0.04 3.23 3.16 3h3fD1 TRP 226 HB3 0.22 0.03 -0.00 -0.04 3.23 3.43 3h3fD1 TRP 226 HD1 -0.04 -0.14 -0.12 -0.04 7.22 6.89 3h3fD1 TRP 226 HE1 -0.14 0.07 -0.07 -0.04 10.20 10.02 3h3fD1 TRP 226 HE3 0.28 -0.09 -0.03 -0.04 7.59 7.71 3h3fD1 TRP 226 HZ2 -0.06 0.08 -0.08 -0.04 7.44 7.34 3h3fD1 TRP 226 HZ3 -0.09 -0.03 -0.03 -0.04 7.13 6.93 3h3fD1 TRP 226 HH2 -0.07 0.09 -0.01 -0.04 7.19 7.17 3h3fD1 LYS 227 H 0.10 0.06 -0.32 -0.55 8.42 7.71 3h3fD1 LYS 227 HA 0.50 0.05 0.41 -0.75 4.32 4.53 3h3fD1 LYS 227 HB2 -0.05 -0.04 -0.06 -0.04 1.87 1.68 3h3fD1 LYS 227 HB3 0.09 0.09 -0.09 -0.04 1.79 1.84 3h3fD1 LYS 227 HG2 0.19 0.01 -0.12 -0.04 1.46 1.50 3h3fD1 LYS 227 HG3 0.35 -0.01 0.04 -0.04 1.46 1.80 3h3fD1 LYS 227 HD2 -0.05 0.03 -0.41 -0.04 1.69 1.21 3h3fD1 LYS 227 HD3 0.04 -0.01 -0.20 -0.04 1.68 1.48 3h3fD1 LYS 227 HE2 0.19 0.00 -0.00 -0.04 2.99 3.14 3h3fD1 LYS 227 HE3 0.06 0.04 -0.02 -0.04 2.99 3.03 3h3fD1 GLN 228 H 0.12 0.54 -0.25 -0.55 8.47 8.34 3h3fD1 GLN 228 HA 0.09 -0.00 0.41 -0.75 4.36 4.11 3h3fD1 GLN 228 HB2 0.04 -0.01 0.14 -0.04 2.15 2.27 3h3fD1 GLN 228 HB3 0.01 0.21 0.11 -0.04 2.02 2.31 3h3fD1 GLN 228 HG2 -0.00 0.03 -0.01 -0.04 2.40 2.38 3h3fD1 GLN 228 HG3 0.03 -0.10 0.10 -0.04 2.39 2.38 3h3fD1 GLN 228 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 3h3fD1 GLN 228 HE22 -0.00 0.09 0.03 -0.04 7.69 7.76 3h3fD1 VAL 229 H 0.24 0.50 -0.58 -0.55 8.24 7.84 3h3fD1 VAL 229 HA 0.10 0.07 0.52 -0.75 4.13 4.07 3h3fD1 VAL 229 HB 0.51 0.13 0.14 -0.04 2.12 2.86 3h3fD1 VAL 229 HG13 0.23 -0.02 -0.07 -0.04 0.97 1.07 3h3fD1 VAL 229 HG23 -0.24 0.01 -0.01 -0.04 0.95 0.66 3h3fD1 HIS 230 H 0.45 0.29 0.01 -0.55 8.41 8.61 3h3fD1 HIS 230 HA -0.14 0.03 0.56 -0.75 4.63 4.32 3h3fD1 HIS 230 HB2 -0.30 -0.04 0.10 -0.04 3.26 2.99 3h3fD1 HIS 230 HB3 0.16 0.14 0.14 -0.04 3.20 3.60 3h3fD1 HIS 230 HD2 -0.42 -0.06 -0.04 -0.04 6.97 6.41 3h3fD1 HIS 230 HE1 -0.06 0.15 -0.04 -0.04 7.75 7.76 3h3fD1 LYS 231 H 0.14 0.33 -0.43 -0.55 8.42 7.91 3h3fD1 LYS 231 HA -0.06 0.03 0.46 -0.75 4.32 4.00 3h3fD1 LYS 231 HB2 0.09 0.01 0.10 -0.04 1.87 2.02 3h3fD1 LYS 231 HB3 0.05 0.37 0.14 -0.04 1.79 2.31 3h3fD1 LYS 231 HG2 0.03 -0.00 0.00 -0.04 1.46 1.45 3h3fD1 LYS 231 HG3 0.01 -0.01 -0.09 -0.04 1.46 1.33 3h3fD1 LYS 231 HD2 -0.03 -0.06 0.16 -0.04 1.69 1.72 3h3fD1 LYS 231 HD3 0.04 0.02 0.02 -0.04 1.68 1.71 3h3fD1 LYS 231 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.89 3h3fD1 LYS 231 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 3h3fD1 GLN 232 H 0.03 0.40 -0.21 -0.55 8.47 8.15 3h3fD1 GLN 232 HA 0.01 0.03 0.33 -0.75 4.36 3.97 3h3fD1 GLN 232 HB2 0.04 0.13 0.22 -0.04 2.15 2.51 3h3fD1 GLN 232 HB3 0.04 -0.03 -0.12 -0.04 2.02 1.88 3h3fD1 GLN 232 HG2 0.02 -0.04 0.00 -0.04 2.40 2.34 3h3fD1 GLN 232 HG3 0.01 0.01 0.01 -0.04 2.39 2.38 3h3fD1 GLN 232 HE21 -0.04 0.03 -0.03 -0.04 6.97 6.89 3h3fD1 GLN 232 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 3h3fD1 VAL 233 H -0.02 0.40 -0.23 -0.55 8.24 7.84 3h3fD1 VAL 233 HA 0.02 0.03 0.35 -0.75 4.13 3.77 3h3fD1 VAL 233 HB -0.17 0.12 0.14 -0.04 2.12 2.17 3h3fD1 VAL 233 HG13 -0.07 -0.02 -0.19 -0.04 0.97 0.65 3h3fD1 VAL 233 HG23 0.17 0.03 -0.08 -0.04 0.95 1.03 3h3fD1 VAL 234 H -0.25 0.50 -0.23 -0.55 8.24 7.71 3h3fD1 VAL 234 HA -0.15 -0.01 0.50 -0.75 4.13 3.71 3h3fD1 VAL 234 HB -0.19 -0.01 -0.08 -0.04 2.12 1.81 3h3fD1 VAL 234 HG13 -0.53 -0.00 0.12 -0.04 0.97 0.51 3h3fD1 VAL 234 HG23 -0.09 -0.01 -0.23 -0.04 0.95 0.58 3h3fD1 ASP 235 H -0.06 0.55 -0.19 -0.55 8.40 8.15 3h3fD1 ASP 235 HA 0.01 0.03 0.70 -0.75 4.63 4.62 3h3fD1 ASP 235 HB2 0.01 0.17 0.11 -0.04 2.71 2.96 3h3fD1 ASP 235 HB3 0.07 -0.09 0.04 -0.04 2.70 2.68 3h3fD1 SER 236 H -0.00 0.33 -0.48 -0.55 8.46 7.77 3h3fD1 SER 236 HA 0.03 0.07 0.20 -0.75 4.49 4.03 3h3fD1 SER 236 HB2 0.01 0.37 0.16 -0.04 3.95 4.44 3h3fD1 SER 236 HB3 0.02 -0.12 -0.14 -0.04 3.93 3.65 3h3fD1 ALA 237 H 0.03 0.19 -0.25 -0.55 8.40 7.82 3h3fD1 ALA 237 HA 0.01 0.09 0.67 -0.75 4.34 4.35 3h3fD1 ALA 237 HB3 0.03 0.01 0.04 -0.04 1.41 1.46 3h3fD1 TYR 238 H 0.14 0.16 -0.12 -0.55 8.29 7.92 3h3fD1 TYR 238 HA -0.01 0.01 0.32 -0.75 4.56 4.13 3h3fD1 TYR 238 HB2 -0.02 -0.03 0.12 -0.04 3.06 3.09 3h3fD1 TYR 238 HB3 -0.02 0.14 0.17 -0.04 2.98 3.24 3h3fD1 TYR 238 HD2 -0.01 0.00 -0.04 -0.04 7.15 7.06 3h3fD1 TYR 238 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.78 3h3fD1 GLU 239 H 0.08 0.51 -0.31 -0.55 8.60 8.34 3h3fD1 GLU 239 HA -0.24 0.05 0.28 -0.75 4.29 3.63 3h3fD1 GLU 239 HB2 0.10 0.00 0.01 -0.04 2.09 2.15 3h3fD1 GLU 239 HB3 0.03 0.00 -0.01 -0.04 1.99 1.97 3h3fD1 GLU 239 HG2 0.02 0.00 -0.07 -0.04 2.34 2.25 3h3fD1 GLU 239 HG3 -0.02 0.00 -0.26 -0.04 2.34 2.03 3h3fD1 VAL 240 H -0.05 0.33 -0.22 -0.55 8.24 7.76 3h3fD1 VAL 240 HA -0.07 0.11 0.60 -0.75 4.13 4.01 3h3fD1 VAL 240 HB -0.04 -0.06 0.19 -0.04 2.12 2.17 3h3fD1 VAL 240 HG13 -0.08 -0.02 -0.09 -0.04 0.97 0.74 3h3fD1 VAL 240 HG23 -0.02 0.06 0.08 -0.04 0.95 1.03 3h3fD1 ILE 241 H -0.09 0.69 -0.01 -0.55 8.25 8.29 3h3fD1 ILE 241 HA -0.11 -0.13 0.36 -0.75 4.18 3.54 3h3fD1 ILE 241 HB -0.11 0.19 0.07 -0.04 1.89 1.99 3h3fD1 ILE 241 HG12 0.01 -0.05 -0.09 -0.04 1.49 1.32 3h3fD1 ILE 241 HG13 -0.02 -0.06 -0.07 -0.04 1.21 1.01 3h3fD1 ILE 241 HG23 -0.04 0.03 -0.33 -0.04 0.93 0.55 3h3fD1 ILE 241 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 3h3fD1 LYS 242 H -0.31 0.71 -0.17 -0.55 8.42 8.10 3h3fD1 LYS 242 HA -0.19 -0.01 0.39 -0.75 4.32 3.75 3h3fD1 LYS 242 HB2 -0.72 -0.02 0.10 -0.04 1.87 1.19 3h3fD1 LYS 242 HB3 -0.38 0.06 0.12 -0.04 1.79 1.56 3h3fD1 LYS 242 HG2 -0.13 0.04 -0.19 -0.04 1.46 1.14 3h3fD1 LYS 242 HG3 -0.15 -0.04 0.04 -0.04 1.46 1.27 3h3fD1 LYS 242 HD2 -0.08 -0.05 -0.02 -0.04 1.69 1.50 3h3fD1 LYS 242 HD3 -0.24 -0.02 -0.04 -0.04 1.68 1.34 3h3fD1 LYS 242 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 3h3fD1 LYS 242 HE3 -0.04 0.04 -0.05 -0.04 2.99 2.89 3h3fD1 LEU 243 H -0.14 0.26 -0.49 -0.55 8.37 7.45 3h3fD1 LEU 243 HA -0.07 0.12 0.67 -0.75 4.35 4.31 3h3fD1 LEU 243 HB2 -0.08 0.05 0.22 -0.04 1.64 1.79 3h3fD1 LEU 243 HB3 -0.06 -0.05 0.01 -0.04 1.64 1.50 3h3fD1 LEU 243 HG -0.07 0.03 0.01 -0.04 1.64 1.57 3h3fD1 LEU 243 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 3h3fD1 LEU 243 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 3h3fD1 LYS 244 H -0.14 0.43 0.20 -0.55 8.42 8.35 3h3fD1 LYS 244 HA -0.11 0.23 0.97 -0.75 4.32 4.66 3h3fD1 LYS 244 HB2 -0.17 -0.03 0.15 -0.04 1.87 1.79 3h3fD1 LYS 244 HB3 -0.12 -0.02 -0.00 -0.04 1.79 1.61 3h3fD1 LYS 244 HG2 -0.25 0.13 0.08 -0.04 1.46 1.38 3h3fD1 LYS 244 HG3 -0.62 -0.07 -0.15 -0.04 1.46 0.58 3h3fD1 LYS 244 HD2 -0.12 0.01 0.03 -0.04 1.69 1.56 3h3fD1 LYS 244 HD3 -0.11 -0.06 0.05 -0.04 1.68 1.52 3h3fD1 LYS 244 HE2 -0.39 0.13 0.09 -0.04 2.99 2.79 3h3fD1 LYS 244 HE3 -1.01 0.00 -0.11 -0.04 2.99 1.84 3h3fD1 GLY 245 H -0.14 0.38 0.11 -0.55 8.43 8.23 3h3fD1 GLY 245 HA2 -0.03 0.11 0.34 -0.51 4.01 3.92 3h3fD1 GLY 245 HA3 0.02 0.10 0.62 -0.51 4.01 4.23 3h3fD1 TYR 246 H -0.38 0.34 -0.04 -0.55 8.29 7.66 3h3fD1 TYR 246 HA -0.05 0.01 0.40 -0.75 4.56 4.16 3h3fD1 TYR 246 HB2 -0.07 -0.10 0.13 -0.04 3.06 2.98 3h3fD1 TYR 246 HB3 -0.05 0.34 0.08 -0.04 2.98 3.30 3h3fD1 TYR 246 HD2 -0.11 0.05 -0.44 -0.04 7.15 6.61 3h3fD1 TYR 246 HE2 -0.19 -0.00 -0.11 -0.04 6.85 6.51 3h3fD1 THR 247 H 0.11 0.21 0.17 -0.55 8.28 8.21 3h3fD1 THR 247 HA -0.11 0.28 0.93 -0.75 4.39 4.73 3h3fD1 THR 247 HB -0.01 -0.05 0.06 -0.04 4.32 4.28 3h3fD1 THR 247 HG23 -0.02 0.03 -0.13 -0.04 1.22 1.06 3h3fD1 THR 248 H -0.12 0.03 0.08 -0.55 8.28 7.72 3h3fD1 THR 248 HA -0.13 0.19 0.87 -0.75 4.39 4.57 3h3fD1 THR 248 HB -1.05 0.08 -0.11 -0.04 4.32 3.20 3h3fD1 THR 248 HG23 -0.30 0.11 -0.27 -0.04 1.22 0.71 3h3fD1 TRP 249 H -0.37 0.18 0.15 -0.55 7.97 7.39 3h3fD1 TRP 249 HA 0.02 0.14 0.20 -0.75 4.62 4.22 3h3fD1 TRP 249 HB2 -0.01 -0.02 0.12 -0.04 3.23 3.27 3h3fD1 TRP 249 HB3 -0.01 0.12 0.02 -0.04 3.23 3.32 3h3fD1 TRP 249 HD1 -0.02 0.01 0.06 -0.04 7.22 7.22 3h3fD1 TRP 249 HE1 0.00 0.08 0.01 -0.04 10.20 10.24 3h3fD1 TRP 249 HE3 0.01 -0.03 -0.01 -0.04 7.59 7.53 3h3fD1 TRP 249 HZ2 0.04 0.05 -0.02 -0.04 7.44 7.46 3h3fD1 TRP 249 HZ3 0.01 0.05 -0.05 -0.04 7.13 7.11 3h3fD1 TRP 249 HH2 0.02 0.05 -0.05 -0.04 7.19 7.18 3h3fD1 ALA 250 H 0.14 0.02 -0.11 -0.55 8.40 7.91 3h3fD1 ALA 250 HA 0.09 0.19 0.30 -0.75 4.34 4.17 3h3fD1 ALA 250 HB3 0.05 0.03 0.01 -0.04 1.41 1.46 3h3fD1 ILE 251 H 0.04 0.01 -0.24 -0.55 8.25 7.51 3h3fD1 ILE 251 HA 0.03 0.06 0.48 -0.75 4.18 4.00 3h3fD1 ILE 251 HB 0.02 -0.04 -0.00 -0.04 1.89 1.83 3h3fD1 ILE 251 HG12 0.01 0.02 -0.05 -0.04 1.49 1.42 3h3fD1 ILE 251 HG13 0.01 0.06 -0.29 -0.04 1.21 0.95 3h3fD1 ILE 251 HG23 -0.01 -0.03 -0.06 -0.04 0.93 0.79 3h3fD1 ILE 251 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 3h3fD1 GLY 252 H 0.05 0.41 -0.22 -0.55 8.43 8.12 3h3fD1 GLY 252 HA2 0.03 0.04 0.37 -0.51 4.01 3.94 3h3fD1 GLY 252 HA3 0.06 0.04 -0.08 -0.51 4.01 3.53 3h3fD1 LEU 253 H 0.11 0.61 -0.03 -0.55 8.37 8.52 3h3fD1 LEU 253 HA 0.06 0.10 0.56 -0.75 4.35 4.31 3h3fD1 LEU 253 HB2 0.07 0.02 0.13 -0.04 1.64 1.81 3h3fD1 LEU 253 HB3 0.05 0.00 -0.05 -0.04 1.64 1.60 3h3fD1 LEU 253 HG 0.11 0.03 0.07 -0.04 1.64 1.80 3h3fD1 LEU 253 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.84 3h3fD1 LEU 253 HD23 0.04 0.01 0.00 -0.04 0.89 0.90 3h3fD1 SER 254 H 0.04 0.31 -0.41 -0.55 8.46 7.86 3h3fD1 SER 254 HA 0.03 0.11 0.40 -0.75 4.49 4.28 3h3fD1 SER 254 HB2 0.03 -0.02 -0.03 -0.04 3.95 3.89 3h3fD1 SER 254 HB3 0.03 0.18 0.11 -0.04 3.93 4.22 3h3fD1 VAL 255 H 0.02 0.56 -0.02 -0.55 8.24 8.25 3h3fD1 VAL 255 HA -0.01 0.00 0.57 -0.75 4.13 3.94 3h3fD1 VAL 255 HB 0.02 0.12 0.18 -0.04 2.12 2.39 3h3fD1 VAL 255 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 3h3fD1 VAL 255 HG23 0.00 -0.02 0.00 -0.04 0.95 0.90 3h3fD1 ALA 256 H 0.03 0.56 -0.24 -0.55 8.40 8.21 3h3fD1 ALA 256 HA 0.02 0.05 0.43 -0.75 4.34 4.08 3h3fD1 ALA 256 HB3 0.04 0.04 -0.06 -0.04 1.41 1.39 3h3fD1 ASP 257 H 0.02 0.23 -0.59 -0.55 8.40 7.52 3h3fD1 ASP 257 HA 0.04 0.09 0.44 -0.75 4.63 4.46 3h3fD1 ASP 257 HB2 0.05 0.05 0.07 -0.04 2.71 2.84 3h3fD1 ASP 257 HB3 0.03 0.18 0.13 -0.04 2.70 3.00 3h3fD1 LEU 258 H -0.05 0.27 -0.15 -0.55 8.37 7.89 3h3fD1 LEU 258 HA -0.36 0.03 0.45 -0.75 4.35 3.73 3h3fD1 LEU 258 HB2 -0.07 0.08 0.10 -0.04 1.64 1.71 3h3fD1 LEU 258 HB3 -0.12 -0.01 -0.02 -0.04 1.64 1.44 3h3fD1 LEU 258 HG -0.12 0.19 0.10 -0.04 1.64 1.77 3h3fD1 LEU 258 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.79 3h3fD1 LEU 258 HD23 -0.48 -0.01 -0.06 -0.04 0.89 0.30 3h3fD1 ALA 259 H -0.01 0.42 -0.42 -0.55 8.40 7.84 3h3fD1 ALA 259 HA 0.01 0.00 0.31 -0.75 4.34 3.91 3h3fD1 ALA 259 HB3 0.02 0.07 0.04 -0.04 1.41 1.49 3h3fD1 GLU 260 H 0.02 0.47 -0.17 -0.55 8.60 8.37 3h3fD1 GLU 260 HA 0.03 0.08 0.45 -0.75 4.29 4.10 3h3fD1 GLU 260 HB2 0.04 0.11 0.13 -0.04 2.09 2.33 3h3fD1 GLU 260 HB3 0.06 0.11 0.08 -0.04 1.99 2.20 3h3fD1 GLU 260 HG2 0.05 -0.06 -0.21 -0.04 2.34 2.08 3h3fD1 GLU 260 HG3 0.04 0.06 0.02 -0.04 2.34 2.42 3h3fD1 SER 261 H 0.05 0.39 -0.30 -0.55 8.46 8.06 3h3fD1 SER 261 HA 0.10 -0.05 0.47 -0.75 4.49 4.25 3h3fD1 SER 261 HB2 0.12 0.10 0.06 -0.04 3.95 4.18 3h3fD1 SER 261 HB3 0.21 0.01 0.09 -0.04 3.93 4.20 3h3fD1 ILE 262 H 0.03 0.48 -0.21 -0.55 8.25 7.99 3h3fD1 ILE 262 HA 0.04 0.09 0.21 -0.75 4.18 3.77 3h3fD1 ILE 262 HB 0.02 0.04 0.15 -0.04 1.89 2.07 3h3fD1 ILE 262 HG12 0.04 0.06 -0.00 -0.04 1.49 1.54 3h3fD1 ILE 262 HG13 0.02 -0.06 -0.03 -0.04 1.21 1.10 3h3fD1 ILE 262 HG23 0.03 0.03 -0.17 -0.04 0.93 0.78 3h3fD1 ILE 262 HD13 0.02 -0.04 -0.18 -0.04 0.88 0.64 3h3fD1 MET 263 H 0.03 0.72 0.08 -0.55 8.47 8.75 3h3fD1 MET 263 HA 0.03 0.05 0.49 -0.75 4.52 4.33 3h3fD1 MET 263 HB2 0.03 -0.02 0.05 -0.04 2.15 2.17 3h3fD1 MET 263 HB3 0.02 0.03 0.10 -0.04 2.03 2.14 3h3fD1 MET 263 HG2 0.03 0.13 0.12 -0.04 2.63 2.86 3h3fD1 MET 263 HG3 0.03 -0.04 -0.04 -0.04 2.56 2.46 3h3fD1 MET 263 HE3 0.02 -0.01 0.01 -0.04 2.10 2.09 3h3fD1 LYS 264 H 0.04 0.61 -0.20 -0.55 8.42 8.32 3h3fD1 LYS 264 HA 0.02 0.12 0.72 -0.75 4.32 4.44 3h3fD1 LYS 264 HB2 0.04 0.36 0.17 -0.04 1.87 2.39 3h3fD1 LYS 264 HB3 0.03 -0.10 0.08 -0.04 1.79 1.76 3h3fD1 LYS 264 HG2 0.03 0.00 0.03 -0.04 1.46 1.48 3h3fD1 LYS 264 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 3h3fD1 LYS 264 HD2 0.03 0.00 -0.12 -0.04 1.69 1.56 3h3fD1 LYS 264 HD3 0.03 -0.04 0.05 -0.04 1.68 1.68 3h3fD1 LYS 264 HE2 0.03 0.04 -0.00 -0.04 2.99 3.01 3h3fD1 LYS 264 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 3h3fD1 ASN 265 H 0.04 0.30 -0.50 -0.55 8.53 7.83 3h3fD1 ASN 265 HA 0.04 -0.03 0.43 -0.75 4.76 4.44 3h3fD1 ASN 265 HB2 0.02 0.05 -0.06 -0.04 2.88 2.85 3h3fD1 ASN 265 HB3 0.02 0.16 0.20 -0.04 2.79 3.14 3h3fD1 ASN 265 HD21 0.01 -0.06 0.05 -0.04 7.03 7.00 3h3fD1 ASN 265 HD22 0.01 0.06 0.07 -0.04 7.74 7.84 3h3fD1 LEU 266 H 0.06 0.27 0.09 -0.55 8.37 8.25 3h3fD1 LEU 266 HA 0.04 0.14 0.11 -0.75 4.35 3.89 3h3fD1 LEU 266 HB2 0.09 -0.11 0.09 -0.04 1.64 1.67 3h3fD1 LEU 266 HB3 0.05 -0.03 0.01 -0.04 1.64 1.63 3h3fD1 LEU 266 HG 0.06 0.08 -0.06 -0.04 1.64 1.68 3h3fD1 LEU 266 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.83 3h3fD1 LEU 266 HD23 0.04 0.04 -0.12 -0.04 0.89 0.80 3h3fD1 ARG 267 H 0.07 0.33 -0.00 -0.55 8.46 8.31 3h3fD1 ARG 267 HA 0.06 -0.02 0.13 -0.75 4.34 3.75 3h3fD1 ARG 267 HB2 0.03 0.23 0.11 -0.04 1.90 2.23 3h3fD1 ARG 267 HB3 0.02 -0.12 0.13 -0.04 1.80 1.79 3h3fD1 ARG 267 HG2 0.03 -0.10 -0.14 -0.04 1.67 1.42 3h3fD1 ARG 267 HG3 0.03 0.25 -0.27 -0.04 1.67 1.64 3h3fD1 ARG 267 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.12 3h3fD1 ARG 267 HD3 0.02 0.05 -0.04 -0.04 3.22 3.21 3h3fD1 ARG 268 H 0.07 0.06 -0.15 -0.55 8.46 7.89 3h3fD1 ARG 268 HA -0.02 0.15 0.73 -0.75 4.34 4.45 3h3fD1 ARG 268 HB2 -0.03 -0.04 0.02 -0.04 1.90 1.81 3h3fD1 ARG 268 HB3 -0.28 0.04 -0.08 -0.04 1.80 1.45 3h3fD1 ARG 268 HG2 -0.01 0.05 -0.00 -0.04 1.67 1.67 3h3fD1 ARG 268 HG3 0.03 0.01 -0.11 -0.04 1.67 1.56 3h3fD1 ARG 268 HD2 -0.06 -0.00 -0.04 -0.04 3.22 3.08 3h3fD1 ARG 268 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 3h3fD1 VAL 269 H -0.03 0.15 0.08 -0.55 8.24 7.90 3h3fD1 VAL 269 HA 0.06 0.32 0.61 -0.75 4.13 4.36 3h3fD1 VAL 269 HB 0.12 0.00 0.09 -0.04 2.12 2.29 3h3fD1 VAL 269 HG13 -0.03 -0.03 -0.25 -0.04 0.97 0.62 3h3fD1 VAL 269 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.76 3h3fD1 HIS 270 H 0.25 0.53 0.35 -0.55 8.41 8.99 3h3fD1 HIS 270 HA 0.24 0.22 0.84 -0.75 4.63 5.17 3h3fD1 HIS 270 HB2 0.11 -0.03 -0.00 -0.04 3.26 3.30 3h3fD1 HIS 270 HB3 0.09 -0.01 0.01 -0.04 3.20 3.25 3h3fD1 HIS 270 HD2 0.08 0.08 -0.03 -0.04 6.97 7.06 3h3fD1 HIS 270 HE1 0.05 0.04 -0.14 -0.04 7.75 7.66 3h3fD1 PRO 271 HA 0.31 0.32 0.84 -0.51 4.44 5.40 3h3fD1 PRO 271 HB2 0.20 -0.01 0.03 -0.04 2.28 2.46 3h3fD1 PRO 271 HB3 0.57 0.00 -0.02 -0.04 2.02 2.52 3h3fD1 PRO 271 HG2 0.05 -0.03 -0.00 -0.04 2.03 2.01 3h3fD1 PRO 271 HG3 -0.13 0.01 0.11 -0.04 2.03 1.97 3h3fD1 PRO 271 HD2 0.10 0.09 0.18 -0.04 3.68 4.01 3h3fD1 PRO 271 HD3 -0.09 0.17 0.14 -0.04 3.65 3.83 3h3fD1 ILE 272 H 0.15 0.49 0.23 -0.55 8.25 8.57 3h3fD1 ILE 272 HA 0.07 0.08 0.73 -0.75 4.18 4.32 3h3fD1 ILE 272 HB 0.07 0.12 0.05 -0.04 1.89 2.09 3h3fD1 ILE 272 HG12 0.15 0.10 0.05 -0.04 1.49 1.74 3h3fD1 ILE 272 HG13 0.09 0.02 -0.21 -0.04 1.21 1.07 3h3fD1 ILE 272 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.77 3h3fD1 ILE 272 HD13 0.09 0.00 -0.11 -0.04 0.88 0.82 3h3fD1 SER 273 H 0.08 0.90 0.23 -0.55 8.46 9.12 3h3fD1 SER 273 HA 0.09 0.05 -0.07 -0.75 4.49 3.81 3h3fD1 SER 273 HB2 0.06 -0.12 -0.07 -0.04 3.95 3.78 3h3fD1 SER 273 HB3 0.13 -0.03 0.10 -0.04 3.93 4.08 3h3fD1 THR 274 H 0.06 0.45 0.16 -0.55 8.28 8.41 3h3fD1 THR 274 HA 0.10 0.22 0.94 -0.75 4.39 4.89 3h3fD1 THR 274 HB 0.02 -0.02 -0.23 -0.04 4.32 4.04 3h3fD1 THR 274 HG23 -0.08 0.04 -0.20 -0.04 1.22 0.94 3h3fD1 MET 275 H -0.65 0.28 0.16 -0.55 8.47 7.71 3h3fD1 MET 275 HA -1.30 0.14 0.41 -0.75 4.52 3.01 3h3fD1 MET 275 HB2 -1.34 0.06 0.17 -0.04 2.15 1.00 3h3fD1 MET 275 HB3 -0.69 0.03 0.21 -0.04 2.03 1.54 3h3fD1 MET 275 HG2 -1.27 -0.04 -0.08 -0.04 2.63 1.20 3h3fD1 MET 275 HG3 -1.61 0.05 0.00 -0.04 2.56 0.96 3h3fD1 MET 275 HE3 -0.27 0.03 -0.02 -0.04 2.10 1.80 3h3fD1 LEU 276 H -0.30 0.38 0.37 -0.55 8.37 8.27 3h3fD1 LEU 276 HA -0.17 0.40 1.18 -0.75 4.35 5.01 3h3fD1 LEU 276 HB2 -0.03 -0.10 0.06 -0.04 1.64 1.54 3h3fD1 LEU 276 HB3 -0.11 0.05 -0.22 -0.04 1.64 1.31 3h3fD1 LEU 276 HG -0.13 0.02 0.03 -0.04 1.64 1.52 3h3fD1 LEU 276 HD13 -0.10 0.02 -0.13 -0.04 0.93 0.68 3h3fD1 LEU 276 HD23 -0.13 -0.01 -0.14 -0.04 0.89 0.56 3h3fD1 LYS 277 H -0.21 0.07 -0.10 -0.55 8.42 7.62 3h3fD1 LYS 277 HA -0.10 0.01 0.25 -0.75 4.32 3.73 3h3fD1 LYS 277 HB2 -0.14 0.08 -0.08 -0.04 1.87 1.69 3h3fD1 LYS 277 HB3 -0.12 -0.02 0.01 -0.04 1.79 1.61 3h3fD1 LYS 277 HG2 -0.07 -0.00 -0.25 -0.04 1.46 1.09 3h3fD1 LYS 277 HG3 -0.10 0.06 -0.18 -0.04 1.46 1.20 3h3fD1 LYS 277 HD2 -0.10 0.12 -0.08 -0.04 1.69 1.58 3h3fD1 LYS 277 HD3 -0.15 -0.17 -0.39 -0.04 1.68 0.93 3h3fD1 LYS 277 HE2 -0.02 -0.05 -0.09 -0.04 2.99 2.79 3h3fD1 LYS 277 HE3 -0.03 0.02 -0.10 -0.04 2.99 2.84 3h3fD1 GLY 278 H -0.05 0.61 0.20 -0.55 8.43 8.65 3h3fD1 GLY 278 HA2 -0.04 -0.02 0.34 -0.51 4.01 3.78 3h3fD1 GLY 278 HA3 -0.04 0.15 0.68 -0.51 4.01 4.29 3h3fD1 LEU 279 H -0.00 0.63 -0.23 -0.55 8.37 8.23 3h3fD1 LEU 279 HA -0.01 0.17 0.92 -0.75 4.35 4.68 3h3fD1 LEU 279 HB2 0.13 0.09 -0.03 -0.04 1.64 1.80 3h3fD1 LEU 279 HB3 0.26 -0.10 0.02 -0.04 1.64 1.78 3h3fD1 LEU 279 HG 0.04 0.03 -0.11 -0.04 1.64 1.56 3h3fD1 LEU 279 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.83 3h3fD1 LEU 279 HD23 -0.02 0.07 -0.36 -0.04 0.89 0.53 3h3fD1 TYR 280 H -0.15 0.18 0.13 -0.55 8.29 7.90 3h3fD1 TYR 280 HA -0.02 0.03 0.32 -0.75 4.56 4.13 3h3fD1 TYR 280 HB2 -0.03 0.10 -0.06 -0.04 3.06 3.03 3h3fD1 TYR 280 HB3 -0.01 -0.03 0.18 -0.04 2.98 3.08 3h3fD1 TYR 280 HD2 -0.03 -0.05 -0.09 -0.04 7.15 6.94 3h3fD1 TYR 280 HE2 -0.04 0.01 -0.00 -0.04 6.85 6.78 3h3fD1 GLY 281 H 0.00 0.09 -0.56 -0.55 8.43 7.42 3h3fD1 GLY 281 HA2 -0.01 0.03 0.17 -0.51 4.01 3.70 3h3fD1 GLY 281 HA3 0.01 0.00 0.26 -0.51 4.01 3.77 3h3fD1 ILE 282 H 0.03 0.64 -0.35 -0.55 8.25 8.02 3h3fD1 ILE 282 HA -0.02 0.10 0.55 -0.75 4.18 4.05 3h3fD1 ILE 282 HB -0.02 0.30 -0.00 -0.04 1.89 2.12 3h3fD1 ILE 282 HG12 0.03 0.09 -0.10 -0.04 1.49 1.47 3h3fD1 ILE 282 HG13 -0.02 -0.10 -0.10 -0.04 1.21 0.95 3h3fD1 ILE 282 HG23 -0.07 -0.03 -0.23 -0.04 0.93 0.56 3h3fD1 ILE 282 HD13 0.01 -0.02 -0.21 -0.04 0.88 0.62 3h3fD1 LYS 283 H -0.09 -0.07 0.20 -0.55 8.42 7.91 3h3fD1 LYS 283 HA -0.09 0.13 0.01 -0.75 4.32 3.61 3h3fD1 LYS 283 HB2 -0.12 0.02 -0.04 -0.04 1.87 1.68 3h3fD1 LYS 283 HB3 -0.06 0.10 0.02 -0.04 1.79 1.80 3h3fD1 LYS 283 HG2 -0.07 -0.16 0.29 -0.04 1.46 1.48 3h3fD1 LYS 283 HG3 -0.13 -0.00 0.08 -0.04 1.46 1.37 3h3fD1 LYS 283 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 3h3fD1 LYS 283 HD3 -0.03 0.00 0.00 -0.04 1.68 1.61 3h3fD1 LYS 283 HE2 -0.02 0.09 0.17 -0.04 2.99 3.19 3h3fD1 LYS 283 HE3 -0.00 -0.03 0.10 -0.04 2.99 3.02 3h3fD1 GLU 284 H -0.19 -0.07 0.15 -0.55 8.60 7.94 3h3fD1 GLU 284 HA -0.50 0.24 0.76 -0.75 4.29 4.03 3h3fD1 GLU 284 HB2 -0.36 -0.00 -0.02 -0.04 2.09 1.67 3h3fD1 GLU 284 HB3 -1.38 0.04 0.03 -0.04 1.99 0.64 3h3fD1 GLU 284 HG2 -0.35 -0.10 -0.15 -0.04 2.34 1.70 3h3fD1 GLU 284 HG3 -0.80 0.04 -0.04 -0.04 2.34 1.50 3h3fD1 ASP 285 H -0.68 0.17 0.10 -0.55 8.40 7.44 3h3fD1 ASP 285 HA -0.06 0.06 0.56 -0.75 4.63 4.43 3h3fD1 ASP 285 HB2 0.28 -0.00 0.19 -0.04 2.71 3.13 3h3fD1 ASP 285 HB3 0.71 0.02 0.06 -0.04 2.70 3.45 3h3fD1 VAL 286 H -0.12 0.23 0.29 -0.55 8.24 8.08 3h3fD1 VAL 286 HA 0.18 0.14 0.82 -0.75 4.13 4.53 3h3fD1 VAL 286 HB -0.04 0.05 -0.16 -0.04 2.12 1.93 3h3fD1 VAL 286 HG13 0.05 -0.04 -0.26 -0.04 0.97 0.68 3h3fD1 VAL 286 HG23 0.11 0.02 -0.37 -0.04 0.95 0.67 3h3fD1 PHE 287 H 0.35 0.16 0.08 -0.55 8.34 8.37 3h3fD1 PHE 287 HA -0.04 0.45 0.89 -0.75 4.62 5.17 3h3fD1 PHE 287 HB2 0.07 0.05 0.12 -0.04 3.15 3.35 3h3fD1 PHE 287 HB3 0.02 -0.08 -0.25 -0.04 3.06 2.71 3h3fD1 PHE 287 HD2 0.08 -0.03 -0.32 -0.04 7.28 6.96 3h3fD1 PHE 287 HE2 0.01 0.19 -0.06 -0.04 7.38 7.48 3h3fD1 PHE 287 HZ -0.47 0.09 -0.07 -0.04 7.32 6.83 3h3fD1 LEU 288 H -0.04 0.63 0.28 -0.55 8.37 8.70 3h3fD1 LEU 288 HA 0.06 0.10 0.71 -0.75 4.35 4.46 3h3fD1 LEU 288 HB2 -0.08 0.07 -0.01 -0.04 1.64 1.58 3h3fD1 LEU 288 HB3 -0.05 -0.04 0.05 -0.04 1.64 1.56 3h3fD1 LEU 288 HG 0.01 -0.05 -0.49 -0.04 1.64 1.08 3h3fD1 LEU 288 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 3h3fD1 LEU 288 HD23 0.04 -0.02 -0.16 -0.04 0.89 0.71 3h3fD1 SER 289 H 0.03 0.55 0.23 -0.55 8.46 8.72 3h3fD1 SER 289 HA 0.04 0.51 0.53 -0.75 4.49 4.82 3h3fD1 SER 289 HB2 0.05 -0.04 0.04 -0.04 3.95 3.96 3h3fD1 SER 289 HB3 0.08 0.09 -0.24 -0.04 3.93 3.83 3h3fD1 VAL 290 H 0.05 0.62 0.36 -0.55 8.24 8.72 3h3fD1 VAL 290 HA -0.08 0.03 0.62 -0.75 4.13 3.94 3h3fD1 VAL 290 HB -0.11 0.07 -0.21 -0.04 2.12 1.83 3h3fD1 VAL 290 HG13 0.01 0.03 -0.11 -0.04 0.97 0.87 3h3fD1 VAL 290 HG23 -0.63 0.02 -0.15 -0.04 0.95 0.15 3h3fD1 PRO 291 HA 0.16 0.17 0.57 -0.51 4.44 4.83 3h3fD1 PRO 291 HB2 -0.24 -0.04 0.02 -0.04 2.28 1.99 3h3fD1 PRO 291 HB3 -0.63 0.06 -0.04 -0.04 2.02 1.36 3h3fD1 PRO 291 HG2 -0.39 0.02 0.01 -0.04 2.03 1.63 3h3fD1 PRO 291 HG3 -0.43 0.01 -0.02 -0.04 2.03 1.55 3h3fD1 PRO 291 HD2 0.00 0.29 0.27 -0.04 3.68 4.20 3h3fD1 PRO 291 HD3 -0.02 0.04 0.19 -0.04 3.65 3.82 3h3fD1 CYS 292 H 0.14 0.33 0.33 -0.55 8.50 8.75 3h3fD1 CYS 292 HA 0.05 0.16 0.90 -0.75 4.58 4.94 3h3fD1 CYS 292 HB2 0.13 0.03 0.22 -0.04 2.97 3.32 3h3fD1 CYS 292 HB3 0.09 0.04 -0.16 -0.04 2.97 2.91 3h3fD1 VAL 293 H 0.04 0.45 0.15 -0.55 8.24 8.32 3h3fD1 VAL 293 HA 0.06 0.23 0.61 -0.75 4.13 4.28 3h3fD1 VAL 293 HB 0.03 -0.13 0.10 -0.04 2.12 2.08 3h3fD1 VAL 293 HG13 0.03 0.04 -0.23 -0.04 0.97 0.77 3h3fD1 VAL 293 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.72 3h3fD1 LEU 294 H 0.13 0.54 0.25 -0.55 8.37 8.75 3h3fD1 LEU 294 HA 0.09 0.21 0.59 -0.75 4.35 4.49 3h3fD1 LEU 294 HB2 0.25 -0.02 -0.03 -0.04 1.64 1.80 3h3fD1 LEU 294 HB3 0.33 -0.02 0.17 -0.04 1.64 2.07 3h3fD1 LEU 294 HG 0.07 0.01 -0.28 -0.04 1.64 1.40 3h3fD1 LEU 294 HD13 0.06 0.02 -0.13 -0.04 0.93 0.83 3h3fD1 LEU 294 HD23 -0.18 -0.02 -0.01 -0.04 0.89 0.64 3h3fD1 GLY 295 H 0.06 0.70 0.26 -0.55 8.43 8.90 3h3fD1 GLY 295 HA2 0.06 0.23 0.62 -0.51 4.01 4.40 3h3fD1 GLY 295 HA3 0.04 -0.03 0.38 -0.51 4.01 3.90 3h3fD1 GLN 296 H 0.03 0.14 0.22 -0.55 8.47 8.31 3h3fD1 GLN 296 HA 0.03 0.32 0.44 -0.75 4.36 4.39 3h3fD1 GLN 296 HB2 0.01 0.08 0.15 -0.04 2.15 2.36 3h3fD1 GLN 296 HB3 0.02 -0.02 0.19 -0.04 2.02 2.17 3h3fD1 GLN 296 HG2 0.01 -0.12 -0.06 -0.04 2.40 2.19 3h3fD1 GLN 296 HG3 0.00 0.04 -0.22 -0.04 2.39 2.18 3h3fD1 GLN 296 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 3h3fD1 GLN 296 HE22 0.01 0.07 0.02 -0.04 7.69 7.75 3h3fD1 ASN 297 H 0.02 -0.04 -0.35 -0.55 8.53 7.62 3h3fD1 ASN 297 HA 0.01 0.30 0.85 -0.75 4.76 5.17 3h3fD1 ASN 297 HB2 0.02 -0.06 -0.06 -0.04 2.88 2.74 3h3fD1 ASN 297 HB3 0.01 -0.00 0.08 -0.04 2.79 2.84 3h3fD1 ASN 297 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.89 3h3fD1 ASN 297 HD22 -0.01 0.13 0.01 -0.04 7.74 7.83 3h3fD1 GLY 298 H 0.04 0.43 -0.26 -0.55 8.43 8.09 3h3fD1 GLY 298 HA2 0.05 -0.03 0.28 -0.51 4.01 3.80 3h3fD1 GLY 298 HA3 0.06 0.49 0.66 -0.51 4.01 4.71 3h3fD1 ILE 299 H 0.05 0.54 0.31 -0.55 8.25 8.60 3h3fD1 ILE 299 HA 0.05 0.29 0.81 -0.75 4.18 4.57 3h3fD1 ILE 299 HB 0.03 0.07 0.23 -0.04 1.89 2.19 3h3fD1 ILE 299 HG12 0.07 -0.02 -0.17 -0.04 1.49 1.34 3h3fD1 ILE 299 HG13 0.07 -0.04 -0.11 -0.04 1.21 1.09 3h3fD1 ILE 299 HG23 0.03 -0.03 -0.12 -0.04 0.93 0.76 3h3fD1 ILE 299 HD13 0.06 -0.01 -0.09 -0.04 0.88 0.81 3h3fD1 SER 300 H 0.03 0.35 0.25 -0.55 8.46 8.54 3h3fD1 SER 300 HA 0.02 0.20 0.87 -0.75 4.49 4.83 3h3fD1 SER 300 HB2 0.01 -0.02 0.03 -0.04 3.95 3.93 3h3fD1 SER 300 HB3 0.02 0.02 -0.09 -0.04 3.93 3.84 3h3fD1 ASP 301 H 0.02 0.28 0.20 -0.55 8.40 8.35 3h3fD1 ASP 301 HA 0.00 0.18 0.79 -0.75 4.63 4.84 3h3fD1 ASP 301 HB2 0.01 -0.07 -0.04 -0.04 2.71 2.56 3h3fD1 ASP 301 HB3 -0.00 0.01 -0.02 -0.04 2.70 2.64 3h3fD1 VAL 302 H -0.00 0.30 0.17 -0.55 8.24 8.15 3h3fD1 VAL 302 HA 0.02 0.16 1.04 -0.75 4.13 4.59 3h3fD1 VAL 302 HB 0.02 -0.03 -0.04 -0.04 2.12 2.03 3h3fD1 VAL 302 HG13 0.11 -0.01 -0.33 -0.04 0.97 0.71 3h3fD1 VAL 302 HG23 0.01 0.01 -0.23 -0.04 0.95 0.70 3h3fD1 VAL 303 H -0.01 0.66 0.20 -0.55 8.24 8.54 3h3fD1 VAL 303 HA -0.05 0.10 0.67 -0.75 4.13 4.09 3h3fD1 VAL 303 HB -0.14 -0.02 0.08 -0.04 2.12 2.00 3h3fD1 VAL 303 HG13 -0.14 -0.00 -0.20 -0.04 0.97 0.59 3h3fD1 VAL 303 HG23 -0.10 0.01 -0.16 -0.04 0.95 0.66 3h3fD1 LYS 304 H -0.08 0.19 0.12 -0.55 8.42 8.09 3h3fD1 LYS 304 HA -0.21 0.10 0.81 -0.75 4.32 4.27 3h3fD1 LYS 304 HB2 -0.15 -0.01 0.14 -0.04 1.87 1.81 3h3fD1 LYS 304 HB3 -0.28 -0.01 0.08 -0.04 1.79 1.53 3h3fD1 LYS 304 HG2 -0.09 -0.02 0.14 -0.04 1.46 1.45 3h3fD1 LYS 304 HG3 -0.10 0.01 0.09 -0.04 1.46 1.43 3h3fD1 LYS 304 HD2 -0.20 -0.05 0.03 -0.04 1.69 1.43 3h3fD1 LYS 304 HD3 -0.10 0.05 -0.04 -0.04 1.68 1.55 3h3fD1 LYS 304 HE2 -0.09 -0.01 0.03 -0.04 2.99 2.88 3h3fD1 LYS 304 HE3 -0.07 0.04 0.03 -0.04 2.99 2.95 3h3fD1 VAL 305 H 0.07 0.21 0.10 -0.55 8.24 8.07 3h3fD1 VAL 305 HA -0.07 0.06 0.47 -0.75 4.13 3.83 3h3fD1 VAL 305 HB 0.15 -0.03 0.05 -0.04 2.12 2.26 3h3fD1 VAL 305 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.71 3h3fD1 VAL 305 HG23 -0.11 0.03 -0.03 -0.04 0.95 0.81 3h3fD1 THR 306 H -0.04 0.16 0.09 -0.55 8.28 7.94 3h3fD1 THR 306 HA -0.04 0.12 0.71 -0.75 4.39 4.42 3h3fD1 THR 306 HB -0.02 -0.04 0.14 -0.04 4.32 4.37 3h3fD1 THR 306 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.09 3h3fD1 LEU 307 H 0.00 0.26 0.04 -0.55 8.37 8.12 3h3fD1 LEU 307 HA 0.05 0.10 0.88 -0.75 4.35 4.63 3h3fD1 LEU 307 HB2 0.08 0.05 0.02 -0.04 1.64 1.75 3h3fD1 LEU 307 HB3 0.08 -0.09 0.00 -0.04 1.64 1.59 3h3fD1 LEU 307 HG 0.13 0.07 -0.27 -0.04 1.64 1.53 3h3fD1 LEU 307 HD13 0.22 0.02 -0.09 -0.04 0.93 1.03 3h3fD1 LEU 307 HD23 0.06 0.01 -0.10 -0.04 0.89 0.82 3h3fD1 THR 308 H 0.06 0.11 0.13 -0.55 8.28 8.03 3h3fD1 THR 308 HA 0.04 0.16 0.54 -0.75 4.39 4.37 3h3fD1 THR 308 HB 0.09 0.02 0.18 -0.04 4.32 4.57 3h3fD1 THR 308 HG23 0.09 -0.19 -0.10 -0.04 1.22 0.98 3h3fD1 SER 309 H 0.03 0.22 0.16 -0.55 8.46 8.32 3h3fD1 SER 309 HA 0.03 0.13 0.46 -0.75 4.49 4.36 3h3fD1 SER 309 HB2 0.02 0.09 0.12 -0.04 3.95 4.14 3h3fD1 SER 309 HB3 0.02 -0.02 0.18 -0.04 3.93 4.08 3h3fD1 GLU 310 H 0.06 0.09 -0.16 -0.55 8.60 8.04 3h3fD1 GLU 310 HA 0.02 0.11 0.34 -0.75 4.29 4.01 3h3fD1 GLU 310 HB2 0.12 -0.06 0.08 -0.04 2.09 2.19 3h3fD1 GLU 310 HB3 0.20 0.07 -0.01 -0.04 1.99 2.20 3h3fD1 GLU 310 HG2 0.07 0.06 0.03 -0.04 2.34 2.46 3h3fD1 GLU 310 HG3 0.03 0.05 0.03 -0.04 2.34 2.40 3h3fD1 GLU 311 H 0.13 0.00 -0.35 -0.55 8.60 7.83 3h3fD1 GLU 311 HA 0.30 0.06 0.35 -0.75 4.29 4.25 3h3fD1 GLU 311 HB2 0.09 -0.04 0.14 -0.04 2.09 2.24 3h3fD1 GLU 311 HB3 0.08 0.05 -0.02 -0.04 1.99 2.05 3h3fD1 GLU 311 HG2 0.02 0.08 0.01 -0.04 2.34 2.41 3h3fD1 GLU 311 HG3 0.11 -0.04 0.04 -0.04 2.34 2.41 3h3fD1 GLU 312 H 0.09 0.56 -0.09 -0.55 8.60 8.60 3h3fD1 GLU 312 HA 0.09 0.03 0.54 -0.75 4.29 4.19 3h3fD1 GLU 312 HB2 0.04 0.06 0.03 -0.04 2.09 2.18 3h3fD1 GLU 312 HB3 0.05 0.04 -0.00 -0.04 1.99 2.04 3h3fD1 GLU 312 HG2 0.07 -0.09 -0.03 -0.04 2.34 2.26 3h3fD1 GLU 312 HG3 0.05 0.22 -0.14 -0.04 2.34 2.44 3h3fD1 ALA 313 H 0.04 0.54 -0.16 -0.55 8.40 8.28 3h3fD1 ALA 313 HA -0.01 -0.01 0.44 -0.75 4.34 4.01 3h3fD1 ALA 313 HB3 -0.09 0.08 0.12 -0.04 1.41 1.48 3h3fD1 HIS 314 H 0.12 0.39 -0.11 -0.55 8.41 8.27 3h3fD1 HIS 314 HA 0.02 -0.00 0.49 -0.75 4.63 4.38 3h3fD1 HIS 314 HB2 0.02 0.07 0.16 -0.04 3.26 3.47 3h3fD1 HIS 314 HB3 0.02 0.03 0.09 -0.04 3.20 3.30 3h3fD1 HIS 314 HD2 0.03 0.01 0.03 -0.04 6.97 6.99 3h3fD1 HIS 314 HE1 0.05 -0.09 -0.09 -0.04 7.75 7.57 3h3fD1 LEU 315 H 0.11 0.51 -0.05 -0.55 8.37 8.40 3h3fD1 LEU 315 HA 0.05 -0.08 0.36 -0.75 4.35 3.92 3h3fD1 LEU 315 HB2 0.07 0.13 0.23 -0.04 1.64 2.02 3h3fD1 LEU 315 HB3 0.03 0.06 -0.06 -0.04 1.64 1.64 3h3fD1 LEU 315 HG -0.03 -0.12 0.06 -0.04 1.64 1.51 3h3fD1 LEU 315 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 3h3fD1 LEU 315 HD23 -0.12 0.01 -0.01 -0.04 0.89 0.74 3h3fD1 LYS 316 H 0.04 0.63 -0.13 -0.55 8.42 8.40 3h3fD1 LYS 316 HA 0.02 0.03 0.41 -0.75 4.32 4.02 3h3fD1 LYS 316 HB2 0.02 0.05 0.04 -0.04 1.87 1.94 3h3fD1 LYS 316 HB3 0.02 0.08 0.10 -0.04 1.79 1.95 3h3fD1 LYS 316 HG2 0.01 -0.04 -0.23 -0.04 1.46 1.16 3h3fD1 LYS 316 HG3 0.00 -0.01 0.03 -0.04 1.46 1.45 3h3fD1 LYS 316 HD2 0.01 0.02 -0.04 -0.04 1.69 1.63 3h3fD1 LYS 316 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 3h3fD1 LYS 316 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 3h3fD1 LYS 316 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3h3fD1 LYS 317 H 0.03 0.42 -0.30 -0.55 8.42 8.02 3h3fD1 LYS 317 HA 0.02 0.04 0.46 -0.75 4.32 4.09 3h3fD1 LYS 317 HB2 -0.00 0.16 0.18 -0.04 1.87 2.16 3h3fD1 LYS 317 HB3 0.03 0.16 0.27 -0.04 1.79 2.21 3h3fD1 LYS 317 HG2 0.03 -0.10 -0.17 -0.04 1.46 1.17 3h3fD1 LYS 317 HG3 0.01 -0.01 0.04 -0.04 1.46 1.45 3h3fD1 LYS 317 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 3h3fD1 LYS 317 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 3h3fD1 LYS 317 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3h3fD1 LYS 317 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 3h3fD1 SER 318 H 0.05 0.61 0.12 -0.55 8.46 8.69 3h3fD1 SER 318 HA 0.05 -0.03 0.56 -0.75 4.49 4.32 3h3fD1 SER 318 HB2 0.04 0.16 0.10 -0.04 3.95 4.21 3h3fD1 SER 318 HB3 0.05 -0.11 -0.02 -0.04 3.93 3.81 3h3fD1 ALA 319 H 0.04 0.53 -0.35 -0.55 8.40 8.07 3h3fD1 ALA 319 HA 0.06 -0.05 0.39 -0.75 4.34 3.98 3h3fD1 ALA 319 HB3 0.01 0.09 0.07 -0.04 1.41 1.53 3h3fD1 ASP 320 H 0.05 0.46 -0.49 -0.55 8.40 7.88 3h3fD1 ASP 320 HA 0.13 0.05 0.44 -0.75 4.63 4.49 3h3fD1 ASP 320 HB2 0.05 0.17 0.23 -0.04 2.71 3.12 3h3fD1 ASP 320 HB3 0.07 -0.06 0.02 -0.04 2.70 2.68 3h3fD1 THR 321 H 0.06 0.47 0.08 -0.55 8.28 8.35 3h3fD1 THR 321 HA 0.04 0.05 0.58 -0.75 4.39 4.30 3h3fD1 THR 321 HB 0.04 -0.02 0.19 -0.04 4.32 4.49 3h3fD1 THR 321 HG23 0.02 -0.02 0.00 -0.04 1.22 1.19 3h3fD1 LEU 322 H 0.07 0.65 0.06 -0.55 8.37 8.60 3h3fD1 LEU 322 HA 0.04 -0.10 0.33 -0.75 4.35 3.88 3h3fD1 LEU 322 HB2 0.09 0.16 0.10 -0.04 1.64 1.96 3h3fD1 LEU 322 HB3 0.10 0.02 -0.06 -0.04 1.64 1.66 3h3fD1 LEU 322 HG 0.08 -0.06 -0.03 -0.04 1.64 1.60 3h3fD1 LEU 322 HD13 0.05 -0.03 0.04 -0.04 0.93 0.95 3h3fD1 LEU 322 HD23 0.08 0.01 -0.12 -0.04 0.89 0.81 3h3fD1 TRP 323 H 0.25 0.34 -0.67 -0.55 7.97 7.34 3h3fD1 TRP 323 HA -0.08 0.02 0.38 -0.75 4.62 4.18 3h3fD1 TRP 323 HB2 -0.03 0.01 0.06 -0.04 3.23 3.23 3h3fD1 TRP 323 HB3 -0.01 0.12 0.13 -0.04 3.23 3.43 3h3fD1 TRP 323 HD1 0.00 0.03 -0.08 -0.04 7.22 7.13 3h3fD1 TRP 323 HE1 0.02 0.02 -0.01 -0.04 10.20 10.19 3h3fD1 TRP 323 HE3 -0.14 0.06 -0.01 -0.04 7.59 7.46 3h3fD1 TRP 323 HZ2 0.05 0.04 0.02 -0.04 7.44 7.51 3h3fD1 TRP 323 HZ3 -0.00 0.08 0.04 -0.04 7.13 7.21 3h3fD1 TRP 323 HH2 0.12 0.05 0.02 -0.04 7.19 7.33 3h3fD1 GLY 324 H 0.09 0.58 0.06 -0.55 8.43 8.61 3h3fD1 GLY 324 HA2 -0.13 0.03 0.50 -0.51 4.01 3.90 3h3fD1 GLY 324 HA3 -0.02 0.01 0.38 -0.51 4.01 3.86 3h3fD1 ILE 325 H -0.05 0.48 -0.14 -0.55 8.25 7.99 3h3fD1 ILE 325 HA -0.08 0.04 0.56 -0.75 4.18 3.95 3h3fD1 ILE 325 HB -0.04 0.13 0.08 -0.04 1.89 2.02 3h3fD1 ILE 325 HG12 -0.03 -0.09 -0.02 -0.04 1.49 1.31 3h3fD1 ILE 325 HG13 -0.02 0.05 -0.03 -0.04 1.21 1.17 3h3fD1 ILE 325 HG23 -0.04 -0.03 -0.12 -0.04 0.93 0.69 3h3fD1 ILE 325 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.73 3h3fD1 GLN 326 H -0.16 0.61 0.02 -0.55 8.47 8.40 3h3fD1 GLN 326 HA -0.07 -0.03 0.49 -0.75 4.36 3.99 3h3fD1 GLN 326 HB2 -0.41 0.08 0.20 -0.04 2.15 1.98 3h3fD1 GLN 326 HB3 -0.38 -0.01 0.02 -0.04 2.02 1.61 3h3fD1 GLN 326 HG2 -0.11 -0.10 0.07 -0.04 2.40 2.22 3h3fD1 GLN 326 HG3 -0.09 0.08 0.16 -0.04 2.39 2.49 3h3fD1 GLN 326 HE21 -0.04 -0.07 0.05 -0.04 6.97 6.87 3h3fD1 GLN 326 HE22 -0.03 -0.12 0.05 -0.04 7.69 7.55 3h3fD1 LYS 327 H -0.64 0.61 -0.15 -0.55 8.42 7.69 3h3fD1 LYS 327 HA -0.59 0.02 0.25 -0.75 4.32 3.25 3h3fD1 LYS 327 HB2 -0.47 -0.05 0.15 -0.04 1.87 1.45 3h3fD1 LYS 327 HB3 -1.50 0.05 0.14 -0.04 1.79 0.45 3h3fD1 LYS 327 HG2 -0.35 0.08 0.10 -0.04 1.46 1.25 3h3fD1 LYS 327 HG3 -0.21 -0.00 -0.14 -0.04 1.46 1.07 3h3fD1 LYS 327 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.58 3h3fD1 LYS 327 HD3 -0.11 -0.03 0.00 -0.04 1.68 1.51 3h3fD1 LYS 327 HE2 -0.06 0.02 0.01 -0.04 2.99 2.92 3h3fD1 LYS 327 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 3h3fD1 GLU 328 H -0.18 0.21 -0.76 -0.55 8.60 7.32 3h3fD1 GLU 328 HA -0.07 0.17 0.79 -0.75 4.29 4.43 3h3fD1 GLU 328 HB2 -0.08 -0.02 0.02 -0.04 2.09 1.97 3h3fD1 GLU 328 HB3 -0.06 -0.08 0.14 -0.04 1.99 1.95 3h3fD1 GLU 328 HG2 -0.08 -0.03 -0.08 -0.04 2.34 2.11 3h3fD1 GLU 328 HG3 -0.13 0.24 0.04 -0.04 2.34 2.45 3h3fD1 LEU 329 H -0.01 0.50 -0.10 -0.55 8.37 8.21 3h3fD1 LEU 329 HA -0.10 -0.04 0.42 -0.75 4.35 3.88 3h3fD1 LEU 329 HB2 0.09 0.21 0.17 -0.04 1.64 2.06 3h3fD1 LEU 329 HB3 -0.37 -0.00 -0.06 -0.04 1.64 1.17 3h3fD1 LEU 329 HG -0.21 -0.06 0.01 -0.04 1.64 1.33 3h3fD1 LEU 329 HD13 -0.08 0.05 -0.04 -0.04 0.93 0.82 3h3fD1 LEU 329 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.82 3h3fD1 GLN 330 H -0.18 0.08 0.16 -0.55 8.47 7.98 3h3fD1 GLN 330 HA 0.02 0.21 0.86 -0.75 4.36 4.70 3h3fD1 GLN 330 HB2 -0.04 0.07 0.02 -0.04 2.15 2.17 3h3fD1 GLN 330 HB3 -0.08 -0.06 0.12 -0.04 2.02 1.96 3h3fD1 GLN 330 HG2 -0.02 -0.04 -0.36 -0.04 2.40 1.94 3h3fD1 GLN 330 HG3 0.00 0.03 -0.01 -0.04 2.39 2.37 3h3fD1 GLN 330 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 3h3fD1 GLN 330 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.61 3h3fD1 PHE 331 H 0.18 0.19 -0.03 -0.55 8.34 8.12 3h3fD1 PHE 331 HA -0.01 0.25 0.57 -0.75 4.62 4.68 3h3fD1 PHE 331 HB2 -0.01 0.03 -0.00 -0.04 3.15 3.12 3h3fD1 PHE 331 HB3 -0.03 0.07 -0.01 -0.04 3.06 3.06 3h3fD1 PHE 331 HD2 -0.01 0.06 -0.16 -0.04 7.28 7.12 3h3fD1 PHE 331 HE2 0.03 0.05 -0.05 -0.04 7.38 7.37 3h3fD1 PHE 331 HZ 0.18 -0.07 -0.07 -0.04 7.32 7.32