============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 6 0.840 30.636 66.495 220.342 -99.200 -91.000 PHE 25 1.000 27.749 67.645 235.547 -99.200 -91.000 PHE 26 1.000 19.935 65.878 240.025 -99.200 -91.000 TYR 28 0.840 16.169 66.650 243.860 -99.200 -91.000 HIS 32 0.900 13.841 73.637 230.815 -99.200 -91.000 TRP 42 1.040 20.024 56.532 227.448 -99.200 -91.000 TRP6 42 1.020 21.919 56.586 228.868 -99.200 -91.000 PHE 59 1.000 23.861 76.427 237.032 -99.200 -91.000 TYR 69 0.840 21.317 62.380 243.812 -99.200 -91.000 TYR 70 0.840 25.496 63.726 246.318 -99.200 -91.000 HIS 81 0.900 16.693 61.510 242.068 -99.200 -91.000 PHE 85 1.000 13.891 65.858 239.289 -99.200 -91.000 HIS 89 0.900 9.912 71.446 238.869 -99.200 -91.000 PHE 96 1.000 11.688 76.120 246.349 -99.200 -91.000 TRP 103 1.040 7.944 65.593 250.002 -99.200 -91.000 TRP6 103 1.020 9.649 64.205 249.121 -99.200 -91.000 PHE 114 1.000 15.730 65.403 255.432 -99.200 -91.000 PHE 118 1.000 19.935 69.000 254.312 -99.200 -91.000 PHE 121 1.000 33.754 65.522 255.901 -99.200 -91.000 HIS 138 0.900 35.082 75.133 232.037 -99.200 -91.000 PHE 145 1.000 21.919 64.115 229.795 -99.200 -91.000 TYR 151 0.840 33.533 63.435 223.240 -99.200 -91.000 TYR 161 0.840 16.520 73.579 214.615 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hd5A1 GLN 28 HA -0.01 -0.03 0.19 -0.75 4.36 3.77 3hd5A1 GLN 28 HB2 -0.11 0.01 0.08 -0.04 2.15 2.09 3hd5A1 GLN 28 HB3 -0.19 -0.02 0.16 -0.04 2.02 1.93 3hd5A1 GLN 28 HG2 -0.10 -0.00 0.02 -0.04 2.40 2.28 3hd5A1 GLN 28 HG3 -0.02 -0.00 -0.06 -0.04 2.39 2.27 3hd5A1 GLN 28 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.89 3hd5A1 GLN 28 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 3hd5A1 GLY 29 H 0.03 0.21 0.05 -0.55 8.43 8.18 3hd5A1 GLY 29 HA2 0.03 -0.02 0.32 -0.51 4.01 3.82 3hd5A1 GLY 29 HA3 0.07 0.14 0.77 -0.51 4.01 4.49 3hd5A1 ALA 30 H 0.10 0.21 -0.42 -0.55 8.40 7.74 3hd5A1 ALA 30 HA 0.03 -0.02 0.46 -0.75 4.34 4.06 3hd5A1 ALA 30 HB3 0.09 0.05 -0.06 -0.04 1.41 1.44 3hd5A1 GLN 31 H -0.01 0.09 0.26 -0.55 8.47 8.26 3hd5A1 GLN 31 HA -0.06 0.06 0.45 -0.75 4.36 4.06 3hd5A1 GLN 31 HB2 -0.04 -0.07 0.17 -0.04 2.15 2.18 3hd5A1 GLN 31 HB3 -0.09 0.09 0.02 -0.04 2.02 2.00 3hd5A1 GLN 31 HG2 -0.07 0.01 0.10 -0.04 2.40 2.40 3hd5A1 GLN 31 HG3 -0.04 0.03 0.10 -0.04 2.39 2.44 3hd5A1 GLN 31 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.88 3hd5A1 GLN 31 HE22 -0.07 0.03 0.04 -0.04 7.69 7.65 3hd5A1 GLN 32 H 0.01 0.59 -0.13 -0.55 8.47 8.38 3hd5A1 GLN 32 HA 0.05 -0.02 0.23 -0.75 4.36 3.87 3hd5A1 GLN 32 HB2 0.04 0.23 0.43 -0.04 2.15 2.81 3hd5A1 GLN 32 HB3 0.17 -0.08 0.01 -0.04 2.02 2.08 3hd5A1 GLN 32 HG2 0.01 0.23 -0.49 -0.04 2.40 2.11 3hd5A1 GLN 32 HG3 0.05 -0.07 -0.07 -0.04 2.39 2.25 3hd5A1 GLN 32 HE21 0.03 0.03 0.03 -0.04 6.97 7.01 3hd5A1 GLN 32 HE22 0.05 -0.04 -0.00 -0.04 7.69 7.66 3hd5A1 TYR 33 H -0.19 0.67 -0.17 -0.55 8.29 8.05 3hd5A1 TYR 33 HA 0.02 0.02 0.45 -0.75 4.56 4.30 3hd5A1 TYR 33 HB2 0.04 0.02 0.23 -0.04 3.06 3.31 3hd5A1 TYR 33 HB3 -0.02 0.08 -0.17 -0.04 2.98 2.83 3hd5A1 TYR 33 HD2 -0.01 0.06 -0.21 -0.04 7.15 6.94 3hd5A1 TYR 33 HE2 -0.15 -0.02 -0.12 -0.04 6.85 6.53 3hd5A1 VAL 34 H 0.29 0.31 0.27 -0.55 8.24 8.55 3hd5A1 VAL 34 HA -0.11 0.13 0.84 -0.75 4.13 4.23 3hd5A1 VAL 34 HB 0.03 0.06 0.11 -0.04 2.12 2.28 3hd5A1 VAL 34 HG13 -0.04 -0.03 -0.18 -0.04 0.97 0.68 3hd5A1 VAL 34 HG23 0.09 0.01 -0.06 -0.04 0.95 0.95 3hd5A1 ASN 35 H 0.09 0.07 0.17 -0.55 8.53 8.31 3hd5A1 ASN 35 HA 0.38 0.21 0.73 -0.75 4.76 5.33 3hd5A1 ASN 35 HB2 0.10 -0.06 0.12 -0.04 2.88 2.99 3hd5A1 ASN 35 HB3 0.13 0.08 -0.00 -0.04 2.79 2.96 3hd5A1 ASN 35 HD21 0.14 -0.02 0.00 -0.04 7.03 7.11 3hd5A1 ASN 35 HD22 0.08 -0.02 0.03 -0.04 7.74 7.79 3hd5A1 ILE 36 H 0.10 0.74 0.35 -0.55 8.25 8.88 3hd5A1 ILE 36 HA 0.10 0.15 0.82 -0.75 4.18 4.50 3hd5A1 ILE 36 HB 0.01 -0.02 -0.04 -0.04 1.89 1.80 3hd5A1 ILE 36 HG12 0.10 0.13 -0.15 -0.04 1.49 1.53 3hd5A1 ILE 36 HG13 0.13 -0.09 -0.32 -0.04 1.21 0.88 3hd5A1 ILE 36 HG23 0.05 0.04 -0.18 -0.04 0.93 0.80 3hd5A1 ILE 36 HD13 0.09 -0.03 -0.21 -0.04 0.88 0.69 3hd5A1 ASN 37 H 0.10 0.26 0.09 -0.55 8.53 8.43 3hd5A1 ASN 37 HA 0.04 -0.01 0.65 -0.75 4.76 4.68 3hd5A1 ASN 37 HB2 0.04 -0.02 -0.05 -0.04 2.88 2.81 3hd5A1 ASN 37 HB3 0.04 -0.02 -0.07 -0.04 2.79 2.70 3hd5A1 ASN 37 HD21 0.03 -0.04 0.02 -0.04 7.03 6.99 3hd5A1 ASN 37 HD22 0.03 -0.02 0.04 -0.04 7.74 7.74 3hd5A1 PRO 38 HA 0.02 0.04 0.41 -0.51 4.44 4.40 3hd5A1 PRO 38 HB2 0.01 0.12 0.06 -0.04 2.28 2.43 3hd5A1 PRO 38 HB3 0.02 -0.07 0.13 -0.04 2.02 2.05 3hd5A1 PRO 38 HG2 0.01 0.10 0.01 -0.04 2.03 2.11 3hd5A1 PRO 38 HG3 0.01 -0.04 0.08 -0.04 2.03 2.04 3hd5A1 PRO 38 HD2 0.03 0.15 0.38 -0.04 3.68 4.21 3hd5A1 PRO 38 HD3 0.03 -0.00 0.22 -0.04 3.65 3.86 3hd5A1 PRO 39 HA -0.01 0.43 0.39 -0.51 4.44 4.73 3hd5A1 PRO 39 HB2 -0.03 -0.01 0.05 -0.04 2.28 2.25 3hd5A1 PRO 39 HB3 -0.04 0.04 0.13 -0.04 2.02 2.11 3hd5A1 PRO 39 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.04 3hd5A1 PRO 39 HG3 -0.01 -0.02 0.08 -0.04 2.03 2.04 3hd5A1 PRO 39 HD2 0.01 0.01 0.21 -0.04 3.68 3.87 3hd5A1 PRO 39 HD3 0.01 0.12 0.22 -0.04 3.65 3.95 3hd5A1 PRO 41 HA -0.00 -0.12 0.20 -0.51 4.44 4.01 3hd5A1 PRO 41 HB2 0.00 0.02 -0.06 -0.04 2.28 2.20 3hd5A1 PRO 41 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.98 3hd5A1 PRO 41 HG2 0.00 -0.03 0.02 -0.04 2.03 1.98 3hd5A1 PRO 41 HG3 0.00 -0.03 0.05 -0.04 2.03 2.01 3hd5A1 PRO 41 HD2 0.00 -0.01 -0.23 -0.04 3.68 3.40 3hd5A1 PRO 41 HD3 0.00 0.13 1.28 -0.04 3.65 5.01 3hd5A1 SER 42 H 0.00 0.08 0.07 -0.55 8.46 8.06 3hd5A1 SER 42 HA 0.01 0.03 0.44 -0.75 4.49 4.22 3hd5A1 SER 42 HB2 0.01 -0.06 0.19 -0.04 3.95 4.05 3hd5A1 SER 42 HB3 0.01 -0.03 0.11 -0.04 3.93 3.98 3hd5A1 ASP 43 H 0.01 0.13 0.12 -0.55 8.40 8.11 3hd5A1 ASP 43 HA 0.00 0.18 0.67 -0.75 4.63 4.73 3hd5A1 ASP 43 HB2 0.01 -0.02 0.07 -0.04 2.71 2.73 3hd5A1 ASP 43 HB3 0.00 -0.01 0.13 -0.04 2.70 2.77 3hd5A1 THR 44 H 0.01 0.09 -0.45 -0.55 8.28 7.38 3hd5A1 THR 44 HA 0.01 0.22 0.80 -0.75 4.39 4.66 3hd5A1 THR 44 HB 0.02 -0.04 0.02 -0.04 4.32 4.28 3hd5A1 THR 44 HG23 0.01 0.03 -0.13 -0.04 1.22 1.10 3hd5A1 PRO 45 HA 0.01 -0.03 0.40 -0.51 4.44 4.30 3hd5A1 PRO 45 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 3hd5A1 PRO 45 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 3hd5A1 PRO 45 HG2 0.00 0.03 0.05 -0.04 2.03 2.08 3hd5A1 PRO 45 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 3hd5A1 PRO 45 HD2 0.01 0.15 0.14 -0.04 3.68 3.93 3hd5A1 PRO 45 HD3 0.00 0.15 -0.07 -0.04 3.65 3.69 3hd5A1 GLY 46 H 0.01 0.10 0.16 -0.55 8.43 8.15 3hd5A1 GLY 46 HA2 0.01 -0.04 0.35 -0.51 4.01 3.81 3hd5A1 GLY 46 HA3 0.01 0.09 0.46 -0.51 4.01 4.05 3hd5A1 LYS 47 H 0.01 0.53 -0.29 -0.55 8.42 8.12 3hd5A1 LYS 47 HA 0.01 0.32 1.07 -0.75 4.32 4.97 3hd5A1 LYS 47 HB2 0.02 -0.05 -0.10 -0.04 1.87 1.70 3hd5A1 LYS 47 HB3 0.02 0.01 -0.24 -0.04 1.79 1.54 3hd5A1 LYS 47 HG2 0.01 0.09 -0.38 -0.04 1.46 1.14 3hd5A1 LYS 47 HG3 0.01 -0.07 -0.20 -0.04 1.46 1.16 3hd5A1 LYS 47 HD2 0.01 0.04 -0.33 -0.04 1.69 1.37 3hd5A1 LYS 47 HD3 0.01 0.08 -0.23 -0.04 1.68 1.50 3hd5A1 LYS 47 HE2 0.00 -0.04 -0.11 -0.04 2.99 2.80 3hd5A1 LYS 47 HE3 0.01 -0.05 -0.10 -0.04 2.99 2.80 3hd5A1 ILE 48 H 0.03 0.89 0.41 -0.55 8.25 9.03 3hd5A1 ILE 48 HA 0.02 0.01 0.69 -0.75 4.18 4.15 3hd5A1 ILE 48 HB 0.05 0.04 0.20 -0.04 1.89 2.13 3hd5A1 ILE 48 HG12 0.02 -0.02 0.05 -0.04 1.49 1.50 3hd5A1 ILE 48 HG13 0.02 0.06 0.05 -0.04 1.21 1.30 3hd5A1 ILE 48 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.85 3hd5A1 ILE 48 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.84 3hd5A1 GLU 49 H 0.03 0.08 0.21 -0.55 8.60 8.37 3hd5A1 GLU 49 HA 0.06 0.30 0.88 -0.75 4.29 4.77 3hd5A1 GLU 49 HB2 0.03 -0.08 0.09 -0.04 2.09 2.09 3hd5A1 GLU 49 HB3 0.03 0.06 -0.11 -0.04 1.99 1.93 3hd5A1 GLU 49 HG2 0.03 0.11 -0.12 -0.04 2.34 2.31 3hd5A1 GLU 49 HG3 0.02 0.05 -0.02 -0.04 2.34 2.35 3hd5A1 VAL 50 H 0.10 0.73 0.39 -0.55 8.24 8.91 3hd5A1 VAL 50 HA 0.10 0.26 1.10 -0.75 4.13 4.84 3hd5A1 VAL 50 HB 0.25 -0.01 0.18 -0.04 2.12 2.50 3hd5A1 VAL 50 HG13 0.07 -0.00 -0.15 -0.04 0.97 0.85 3hd5A1 VAL 50 HG23 0.24 -0.01 -0.10 -0.04 0.95 1.05 3hd5A1 LEU 51 H 0.05 0.62 0.32 -0.55 8.37 8.81 3hd5A1 LEU 51 HA -0.11 0.25 1.12 -0.75 4.35 4.86 3hd5A1 LEU 51 HB2 -0.21 -0.04 0.14 -0.04 1.64 1.50 3hd5A1 LEU 51 HB3 -0.55 0.03 -0.05 -0.04 1.64 1.04 3hd5A1 LEU 51 HG -0.01 -0.04 -0.16 -0.04 1.64 1.39 3hd5A1 LEU 51 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.78 3hd5A1 LEU 51 HD23 -0.05 0.00 -0.21 -0.04 0.89 0.59 3hd5A1 GLU 52 H -0.18 0.76 0.40 -0.55 8.60 9.04 3hd5A1 GLU 52 HA -0.48 0.32 1.08 -0.75 4.29 4.45 3hd5A1 GLU 52 HB2 -0.08 0.00 0.01 -0.04 2.09 1.98 3hd5A1 GLU 52 HB3 -0.13 -0.11 0.17 -0.04 1.99 1.89 3hd5A1 GLU 52 HG2 -0.50 0.09 -0.14 -0.04 2.34 1.76 3hd5A1 GLU 52 HG3 -0.95 0.01 -0.06 -0.04 2.34 1.30 3hd5A1 PHE 53 H -0.04 0.82 0.37 -0.55 8.34 8.93 3hd5A1 PHE 53 HA -0.13 0.30 0.85 -0.75 4.62 4.89 3hd5A1 PHE 53 HB2 -0.11 -0.03 0.20 -0.04 3.15 3.17 3hd5A1 PHE 53 HB3 -0.15 -0.04 0.03 -0.04 3.06 2.86 3hd5A1 PHE 53 HD2 -0.11 0.08 -0.12 -0.04 7.28 7.09 3hd5A1 PHE 53 HE2 -0.03 0.00 -0.19 -0.04 7.38 7.11 3hd5A1 PHE 53 HZ -0.02 0.04 -0.25 -0.04 7.32 7.05 3hd5A1 PHE 54 H -0.31 0.60 0.31 -0.55 8.34 8.38 3hd5A1 PHE 54 HA -0.04 0.08 0.79 -0.75 4.62 4.70 3hd5A1 PHE 54 HB2 0.06 -0.08 0.05 -0.04 3.15 3.14 3hd5A1 PHE 54 HB3 -0.09 0.09 -0.29 -0.04 3.06 2.73 3hd5A1 PHE 54 HD2 -0.14 0.06 -0.29 -0.04 7.28 6.87 3hd5A1 PHE 54 HE2 -1.10 0.01 -0.36 -0.04 7.38 5.88 3hd5A1 PHE 54 HZ -1.04 0.02 -0.11 -0.04 7.32 6.14 3hd5A1 ALA 55 H 0.28 0.30 0.15 -0.55 8.40 8.59 3hd5A1 ALA 55 HA -0.37 0.17 0.70 -0.75 4.34 4.08 3hd5A1 ALA 55 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.30 3hd5A1 TYR 56 H -0.01 0.22 0.10 -0.55 8.29 8.05 3hd5A1 TYR 56 HA 0.04 0.12 0.41 -0.75 4.56 4.38 3hd5A1 TYR 56 HB2 0.02 -0.03 0.10 -0.04 3.06 3.11 3hd5A1 TYR 56 HB3 -0.07 0.08 -0.04 -0.04 2.98 2.90 3hd5A1 TYR 56 HD2 -0.67 0.00 0.01 -0.04 7.15 6.46 3hd5A1 TYR 56 HE2 -0.21 0.03 -0.05 -0.04 6.85 6.57 3hd5A1 THR 57 H 0.20 0.02 -0.22 -0.55 8.28 7.73 3hd5A1 THR 57 HA 0.19 0.18 0.43 -0.75 4.39 4.43 3hd5A1 THR 57 HB 0.01 0.03 0.06 -0.04 4.32 4.38 3hd5A1 THR 57 HG23 0.01 0.00 -0.02 -0.04 1.22 1.17 3hd5A1 CYS 58 H 0.30 0.29 -0.58 -0.55 8.50 7.96 3hd5A1 CYS 58 HA 0.12 0.22 0.71 -0.75 4.58 4.88 3hd5A1 CYS 58 HB2 0.15 -0.00 0.02 -0.04 2.97 3.09 3hd5A1 CYS 58 HB3 0.19 0.10 0.17 -0.04 2.97 3.39 3hd5A1 PRO 59 HA -0.65 0.13 0.40 -0.51 4.44 3.81 3hd5A1 PRO 59 HB2 -0.57 -0.01 0.06 -0.04 2.28 1.72 3hd5A1 PRO 59 HB3 -0.21 0.09 0.10 -0.04 2.02 1.96 3hd5A1 PRO 59 HG2 -0.13 0.03 0.12 -0.04 2.03 2.01 3hd5A1 PRO 59 HG3 0.05 0.14 0.12 -0.04 2.03 2.30 3hd5A1 PRO 59 HD2 -0.20 0.02 0.24 -0.04 3.68 3.70 3hd5A1 PRO 59 HD3 0.05 0.33 0.41 -0.04 3.65 4.39 3hd5A1 HIS 60 H -0.39 0.14 -0.09 -0.55 8.41 7.52 3hd5A1 HIS 60 HA -0.06 0.12 0.51 -0.75 4.63 4.44 3hd5A1 HIS 60 HB2 0.00 0.08 0.08 -0.04 3.26 3.39 3hd5A1 HIS 60 HB3 -0.01 0.03 0.11 -0.04 3.20 3.29 3hd5A1 HIS 60 HD2 -0.02 0.03 -0.02 -0.04 6.97 6.92 3hd5A1 HIS 60 HE1 0.01 0.01 0.05 -0.04 7.75 7.77 3hd5A1 CYS 61 H 0.02 0.06 -0.34 -0.55 8.50 7.70 3hd5A1 CYS 61 HA -0.04 0.08 0.43 -0.75 4.58 4.29 3hd5A1 CYS 61 HB2 0.21 0.25 0.18 -0.04 2.97 3.56 3hd5A1 CYS 61 HB3 0.19 0.01 0.01 -0.04 2.97 3.13 3hd5A1 ALA 62 H -0.27 0.47 -0.13 -0.55 8.40 7.92 3hd5A1 ALA 62 HA -1.40 -0.00 0.37 -0.75 4.34 2.55 3hd5A1 ALA 62 HB3 -0.24 0.04 0.08 -0.04 1.41 1.24 3hd5A1 ALA 63 H -0.22 0.43 -0.20 -0.55 8.40 7.87 3hd5A1 ALA 63 HA -0.11 0.03 0.39 -0.75 4.34 3.90 3hd5A1 ALA 63 HB3 -0.05 -0.00 0.11 -0.04 1.41 1.42 3hd5A1 ILE 64 H -0.12 0.41 -0.21 -0.55 8.25 7.78 3hd5A1 ILE 64 HA -0.03 0.09 0.60 -0.75 4.18 4.08 3hd5A1 ILE 64 HB 0.01 0.01 0.11 -0.04 1.89 1.98 3hd5A1 ILE 64 HG12 0.05 0.06 0.07 -0.04 1.49 1.63 3hd5A1 ILE 64 HG13 0.02 -0.03 0.05 -0.04 1.21 1.22 3hd5A1 ILE 64 HG23 -0.01 0.00 -0.06 -0.04 0.93 0.82 3hd5A1 ILE 64 HD13 0.13 -0.03 -0.02 -0.04 0.88 0.92 3hd5A1 GLU 65 H -0.27 0.37 -0.23 -0.55 8.60 7.92 3hd5A1 GLU 65 HA -0.09 -0.06 0.31 -0.75 4.29 3.70 3hd5A1 GLU 65 HB2 -0.67 0.05 0.13 -0.04 2.09 1.56 3hd5A1 GLU 65 HB3 -0.29 0.14 0.14 -0.04 1.99 1.94 3hd5A1 GLU 65 HG2 0.05 -0.06 -0.02 -0.04 2.34 2.28 3hd5A1 GLU 65 HG3 -0.00 -0.03 -0.25 -0.04 2.34 2.02 3hd5A1 PRO 66 HA 0.03 0.01 0.33 -0.51 4.44 4.30 3hd5A1 PRO 66 HB2 0.02 -0.01 0.10 -0.04 2.28 2.35 3hd5A1 PRO 66 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 3hd5A1 PRO 66 HG2 -0.02 0.13 0.01 -0.04 2.03 2.11 3hd5A1 PRO 66 HG3 -0.02 -0.01 0.04 -0.04 2.03 2.00 3hd5A1 PRO 66 HD2 -0.11 0.21 -0.28 -0.04 3.68 3.46 3hd5A1 PRO 66 HD3 -0.07 0.04 0.06 -0.04 3.65 3.64 3hd5A1 VAL 68 HA 0.16 -0.08 0.27 -0.75 4.13 3.73 3hd5A1 VAL 68 HB 0.09 0.09 0.07 -0.04 2.12 2.33 3hd5A1 VAL 68 HG13 0.18 -0.02 -0.17 -0.04 0.97 0.92 3hd5A1 VAL 68 HG23 0.12 0.05 -0.05 -0.04 0.95 1.02 3hd5A1 GLU 69 H 0.10 0.80 -0.34 -0.55 8.60 8.62 3hd5A1 GLU 69 HA 0.14 -0.02 0.35 -0.75 4.29 4.00 3hd5A1 GLU 69 HB2 0.08 0.08 0.09 -0.04 2.09 2.30 3hd5A1 GLU 69 HB3 0.08 -0.06 -0.02 -0.04 1.99 1.96 3hd5A1 GLU 69 HG2 0.12 -0.06 -0.01 -0.04 2.34 2.36 3hd5A1 GLU 69 HG3 0.10 0.16 0.00 -0.04 2.34 2.56 3hd5A1 ASP 70 H 0.11 0.54 0.22 -0.55 8.40 8.72 3hd5A1 ASP 70 HA 0.05 0.02 0.46 -0.75 4.63 4.40 3hd5A1 ASP 70 HB2 0.06 0.10 0.15 -0.04 2.71 2.98 3hd5A1 ASP 70 HB3 0.10 0.00 0.06 -0.04 2.70 2.82 3hd5A1 TRP 71 H 0.29 0.17 -0.22 -0.55 7.97 7.66 3hd5A1 TRP 71 HA -0.00 0.00 0.32 -0.75 4.62 4.19 3hd5A1 TRP 71 HB2 -0.01 -0.03 0.07 -0.04 3.23 3.22 3hd5A1 TRP 71 HB3 0.01 0.21 0.15 -0.04 3.23 3.56 3hd5A1 TRP 71 HD1 -0.03 -0.02 -0.03 -0.04 7.22 7.09 3hd5A1 TRP 71 HE1 -0.05 -0.02 -0.06 -0.04 10.20 10.03 3hd5A1 TRP 71 HE3 0.03 0.12 -0.15 -0.04 7.59 7.55 3hd5A1 TRP 71 HZ2 -0.03 -0.02 -0.07 -0.04 7.44 7.28 3hd5A1 TRP 71 HZ3 0.04 -0.03 -0.10 -0.04 7.13 7.00 3hd5A1 TRP 71 HH2 0.01 -0.02 -0.10 -0.04 7.19 7.04 3hd5A1 ALA 72 H 0.29 0.64 -0.17 -0.55 8.40 8.61 3hd5A1 ALA 72 HA -0.46 -0.02 0.38 -0.75 4.34 3.49 3hd5A1 ALA 72 HB3 0.16 0.02 0.06 -0.04 1.41 1.61 3hd5A1 LYS 73 H -0.04 0.37 -0.36 -0.55 8.42 7.83 3hd5A1 LYS 73 HA -0.06 0.02 0.45 -0.75 4.32 3.97 3hd5A1 LYS 73 HB2 -0.04 0.19 0.14 -0.04 1.87 2.13 3hd5A1 LYS 73 HB3 -0.04 -0.08 0.06 -0.04 1.79 1.69 3hd5A1 LYS 73 HG2 -0.00 -0.07 0.05 -0.04 1.46 1.40 3hd5A1 LYS 73 HG3 0.01 0.23 0.11 -0.04 1.46 1.77 3hd5A1 LYS 73 HD2 0.01 0.00 0.05 -0.04 1.69 1.71 3hd5A1 LYS 73 HD3 0.00 -0.06 0.02 -0.04 1.68 1.61 3hd5A1 LYS 73 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 3hd5A1 LYS 73 HE3 0.04 0.05 -0.07 -0.04 2.99 2.96 3hd5A1 THR 74 H -0.26 0.37 -0.31 -0.55 8.28 7.53 3hd5A1 THR 74 HA -0.15 0.19 0.95 -0.75 4.39 4.63 3hd5A1 THR 74 HB -0.13 -0.08 0.15 -0.04 4.32 4.22 3hd5A1 THR 74 HG23 -0.07 -0.02 -0.10 -0.04 1.22 0.99 3hd5A1 ALA 75 H -0.44 0.28 -0.32 -0.55 8.40 7.38 3hd5A1 ALA 75 HA -0.63 0.01 0.41 -0.75 4.34 3.37 3hd5A1 ALA 75 HB3 -0.77 0.01 0.04 -0.04 1.41 0.65 3hd5A1 PRO 76 HA -0.08 0.03 0.48 -0.51 4.44 4.37 3hd5A1 PRO 76 HB2 -0.02 -0.04 0.04 -0.04 2.28 2.22 3hd5A1 PRO 76 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.03 3hd5A1 PRO 76 HG2 0.02 0.02 0.06 -0.04 2.03 2.08 3hd5A1 PRO 76 HG3 -0.04 0.07 0.08 -0.04 2.03 2.10 3hd5A1 PRO 76 HD2 -0.11 0.07 0.15 -0.04 3.68 3.76 3hd5A1 PRO 76 HD3 -0.22 0.16 0.20 -0.04 3.65 3.75 3hd5A1 GLN 77 H -0.04 0.10 0.19 -0.55 8.47 8.17 3hd5A1 GLN 77 HA -0.04 0.20 0.40 -0.75 4.36 4.17 3hd5A1 GLN 77 HB2 -0.02 -0.07 0.12 -0.04 2.15 2.14 3hd5A1 GLN 77 HB3 -0.02 0.02 0.09 -0.04 2.02 2.06 3hd5A1 GLN 77 HG2 -0.04 -0.03 0.13 -0.04 2.40 2.43 3hd5A1 GLN 77 HG3 -0.03 -0.03 0.07 -0.04 2.39 2.36 3hd5A1 GLN 77 HE21 -0.06 0.08 -0.02 -0.04 6.97 6.93 3hd5A1 GLN 77 HE22 -0.06 -0.01 0.02 -0.04 7.69 7.59 3hd5A1 ASP 78 H -0.01 -0.00 -0.28 -0.55 8.40 7.56 3hd5A1 ASP 78 HA 0.00 0.21 0.66 -0.75 4.63 4.76 3hd5A1 ASP 78 HB2 0.01 0.04 0.22 -0.04 2.71 2.94 3hd5A1 ASP 78 HB3 0.00 -0.02 0.08 -0.04 2.70 2.71 3hd5A1 VAL 79 H -0.01 0.57 -0.48 -0.55 8.24 7.77 3hd5A1 VAL 79 HA 0.04 0.23 1.08 -0.75 4.13 4.73 3hd5A1 VAL 79 HB -0.01 0.18 0.06 -0.04 2.12 2.30 3hd5A1 VAL 79 HG13 0.16 -0.01 -0.19 -0.04 0.97 0.88 3hd5A1 VAL 79 HG23 0.06 -0.06 -0.12 -0.04 0.95 0.78 3hd5A1 VAL 80 H 0.07 0.55 0.29 -0.55 8.24 8.60 3hd5A1 VAL 80 HA 0.04 0.23 0.92 -0.75 4.13 4.57 3hd5A1 VAL 80 HB 0.03 -0.01 -0.20 -0.04 2.12 1.90 3hd5A1 VAL 80 HG13 0.04 -0.02 -0.26 -0.04 0.97 0.68 3hd5A1 VAL 80 HG23 0.03 0.03 0.00 -0.04 0.95 0.97 3hd5A1 LEU 81 H 0.09 0.21 0.15 -0.55 8.37 8.28 3hd5A1 LEU 81 HA 0.17 0.28 1.09 -0.75 4.35 5.14 3hd5A1 LEU 81 HB2 0.45 0.01 0.00 -0.04 1.64 2.06 3hd5A1 LEU 81 HB3 0.19 -0.01 0.11 -0.04 1.64 1.89 3hd5A1 LEU 81 HG 0.13 -0.03 -0.42 -0.04 1.64 1.28 3hd5A1 LEU 81 HD13 0.22 0.07 -0.04 -0.04 0.93 1.13 3hd5A1 LEU 81 HD23 0.29 -0.01 -0.13 -0.04 0.89 1.00 3hd5A1 LYS 82 H 0.05 0.70 0.41 -0.55 8.42 9.03 3hd5A1 LYS 82 HA 0.04 0.15 0.92 -0.75 4.32 4.68 3hd5A1 LYS 82 HB2 -0.03 -0.04 0.01 -0.04 1.87 1.78 3hd5A1 LYS 82 HB3 0.00 0.04 -0.05 -0.04 1.79 1.74 3hd5A1 LYS 82 HG2 0.04 0.16 -0.23 -0.04 1.46 1.39 3hd5A1 LYS 82 HG3 0.03 -0.04 -0.34 -0.04 1.46 1.07 3hd5A1 LYS 82 HD2 0.05 0.02 -0.06 -0.04 1.69 1.65 3hd5A1 LYS 82 HD3 0.03 0.00 -0.12 -0.04 1.68 1.55 3hd5A1 LYS 82 HE2 0.01 -0.06 -0.13 -0.04 2.99 2.77 3hd5A1 LYS 82 HE3 0.00 0.02 -0.11 -0.04 2.99 2.86 3hd5A1 GLN 83 H -0.01 0.18 0.14 -0.55 8.47 8.24 3hd5A1 GLN 83 HA -0.11 0.23 1.00 -0.75 4.36 4.73 3hd5A1 GLN 83 HB2 -0.27 -0.02 0.11 -0.04 2.15 1.92 3hd5A1 GLN 83 HB3 -0.47 -0.00 -0.02 -0.04 2.02 1.49 3hd5A1 GLN 83 HG2 -0.09 0.05 -0.10 -0.04 2.40 2.23 3hd5A1 GLN 83 HG3 -0.02 -0.04 -0.18 -0.04 2.39 2.12 3hd5A1 GLN 83 HE21 0.07 0.01 -0.07 -0.04 6.97 6.94 3hd5A1 GLN 83 HE22 -0.05 0.02 -0.09 -0.04 7.69 7.53 3hd5A1 VAL 84 H -0.13 0.81 0.28 -0.55 8.24 8.66 3hd5A1 VAL 84 HA -0.21 0.22 0.97 -0.75 4.13 4.35 3hd5A1 VAL 84 HB -0.61 -0.04 -0.01 -0.04 2.12 1.42 3hd5A1 VAL 84 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.77 3hd5A1 VAL 84 HG23 -0.23 0.00 -0.30 -0.04 0.95 0.39 3hd5A1 PRO 85 HA -1.37 0.23 0.63 -0.51 4.44 3.42 3hd5A1 PRO 85 HB2 -0.48 -0.02 0.02 -0.04 2.28 1.76 3hd5A1 PRO 85 HB3 -0.94 -0.03 0.08 -0.04 2.02 1.09 3hd5A1 PRO 85 HG2 -0.16 0.01 0.20 -0.04 2.03 2.04 3hd5A1 PRO 85 HG3 -0.37 0.08 0.17 -0.04 2.03 1.88 3hd5A1 PRO 85 HD2 -0.20 0.11 0.24 -0.04 3.68 3.79 3hd5A1 PRO 85 HD3 -0.81 0.14 0.11 -0.04 3.65 3.06 3hd5A1 ILE 86 H -0.50 0.52 0.37 -0.55 8.25 8.10 3hd5A1 ILE 86 HA -0.22 0.22 0.83 -0.75 4.18 4.25 3hd5A1 ILE 86 HB -0.48 -0.02 -0.03 -0.04 1.89 1.31 3hd5A1 ILE 86 HG12 -0.38 0.01 -0.24 -0.04 1.49 0.84 3hd5A1 ILE 86 HG13 -0.36 0.15 -0.07 -0.04 1.21 0.88 3hd5A1 ILE 86 HG23 -0.03 0.05 -0.11 -0.04 0.93 0.80 3hd5A1 ILE 86 HD13 -1.00 -0.02 -0.53 -0.04 0.88 -0.71 3hd5A1 ALA 87 H -0.31 0.28 0.04 -0.55 8.40 7.87 3hd5A1 ALA 87 HA -0.23 0.04 0.71 -0.75 4.34 4.11 3hd5A1 ALA 87 HB3 -0.09 0.07 0.03 -0.04 1.41 1.38 3hd5A1 PHE 88 H -0.11 0.12 0.04 -0.55 8.34 7.84 3hd5A1 PHE 88 HA -0.03 0.21 0.64 -0.75 4.62 4.67 3hd5A1 PHE 88 HB2 -0.03 -0.05 0.01 -0.04 3.15 3.04 3hd5A1 PHE 88 HB3 -0.03 0.03 0.07 -0.04 3.06 3.10 3hd5A1 PHE 88 HD2 -0.03 0.02 -0.08 -0.04 7.28 7.15 3hd5A1 PHE 88 HE2 -0.05 0.10 -0.22 -0.04 7.38 7.17 3hd5A1 PHE 88 HZ -0.05 -0.06 -0.49 -0.04 7.32 6.67 3hd5A1 ASN 89 H 0.03 0.25 -0.12 -0.55 8.53 8.15 3hd5A1 ASN 89 HA 0.04 0.16 0.49 -0.75 4.76 4.70 3hd5A1 ASN 89 HB2 0.03 -0.07 0.12 -0.04 2.88 2.91 3hd5A1 ASN 89 HB3 0.05 0.16 -0.09 -0.04 2.79 2.87 3hd5A1 ASN 89 HD21 0.03 0.02 -0.08 -0.04 7.03 6.96 3hd5A1 ASN 89 HD22 0.06 0.08 -0.16 -0.04 7.74 7.68 3hd5A1 ALA 90 H 0.02 0.14 0.12 -0.55 8.40 8.13 3hd5A1 ALA 90 HA 0.01 0.13 0.41 -0.75 4.34 4.14 3hd5A1 ALA 90 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 3hd5A1 GLY 91 H 0.01 0.01 -0.17 -0.55 8.43 7.74 3hd5A1 GLY 91 HA2 0.03 0.07 0.19 -0.51 4.01 3.79 3hd5A1 GLY 91 HA3 0.01 0.00 0.22 -0.51 4.01 3.73 3hd5A1 LYS 93 HA -0.02 -0.07 0.31 -0.75 4.32 3.79 3hd5A1 LYS 93 HB2 0.00 -0.01 0.17 -0.04 1.87 1.99 3hd5A1 LYS 93 HB3 0.04 0.10 0.11 -0.04 1.79 1.99 3hd5A1 LYS 93 HG2 0.02 -0.05 -0.21 -0.04 1.46 1.17 3hd5A1 LYS 93 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 3hd5A1 LYS 93 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 3hd5A1 LYS 93 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.65 3hd5A1 LYS 93 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.91 3hd5A1 LYS 93 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.90 3hd5A1 PRO 94 HA 0.25 0.03 0.43 -0.51 4.44 4.64 3hd5A1 PRO 94 HB2 0.19 0.12 -0.01 -0.04 2.28 2.54 3hd5A1 PRO 94 HB3 0.28 -0.13 0.02 -0.04 2.02 2.15 3hd5A1 PRO 94 HG2 0.12 0.10 0.09 -0.04 2.03 2.30 3hd5A1 PRO 94 HG3 0.16 -0.05 0.04 -0.04 2.03 2.14 3hd5A1 PRO 94 HD2 0.08 0.30 -0.24 -0.04 3.68 3.77 3hd5A1 PRO 94 HD3 0.07 0.28 -0.19 -0.04 3.65 3.76 3hd5A1 LEU 95 H 0.11 0.29 -0.14 -0.55 8.37 8.08 3hd5A1 LEU 95 HA 0.25 0.09 0.44 -0.75 4.35 4.38 3hd5A1 LEU 95 HB2 0.05 0.09 0.04 -0.04 1.64 1.78 3hd5A1 LEU 95 HB3 0.14 -0.13 0.03 -0.04 1.64 1.64 3hd5A1 LEU 95 HG 0.17 -0.12 0.03 -0.04 1.64 1.68 3hd5A1 LEU 95 HD13 0.26 0.05 0.02 -0.04 0.93 1.21 3hd5A1 LEU 95 HD23 0.17 0.00 0.04 -0.04 0.89 1.06 3hd5A1 GLN 96 H 0.01 0.26 -0.31 -0.55 8.47 7.88 3hd5A1 GLN 96 HA -0.13 0.02 0.48 -0.75 4.36 3.97 3hd5A1 GLN 96 HB2 -0.02 0.18 0.17 -0.04 2.15 2.45 3hd5A1 GLN 96 HB3 0.02 -0.01 0.00 -0.04 2.02 1.98 3hd5A1 GLN 96 HG2 -0.18 0.09 -0.32 -0.04 2.40 1.95 3hd5A1 GLN 96 HG3 -0.13 -0.03 -0.21 -0.04 2.39 1.99 3hd5A1 GLN 96 HE21 -0.07 -0.08 0.03 -0.04 6.97 6.81 3hd5A1 GLN 96 HE22 -0.10 0.63 0.12 -0.04 7.69 8.30 3hd5A1 GLN 97 H -0.01 0.55 -0.06 -0.55 8.47 8.40 3hd5A1 GLN 97 HA -0.09 0.01 0.32 -0.75 4.36 3.84 3hd5A1 GLN 97 HB2 -0.41 0.09 0.13 -0.04 2.15 1.92 3hd5A1 GLN 97 HB3 -1.15 0.05 0.05 -0.04 2.02 0.93 3hd5A1 GLN 97 HG2 -0.21 -0.03 -0.03 -0.04 2.40 2.08 3hd5A1 GLN 97 HG3 -0.10 0.14 -0.00 -0.04 2.39 2.39 3hd5A1 GLN 97 HE21 0.02 -0.07 -0.02 -0.04 6.97 6.85 3hd5A1 GLN 97 HE22 -0.57 0.25 0.06 -0.04 7.69 7.38 3hd5A1 LEU 98 H 0.17 0.45 -0.34 -0.55 8.37 8.10 3hd5A1 LEU 98 HA 0.30 -0.01 0.35 -0.75 4.35 4.24 3hd5A1 LEU 98 HB2 0.39 0.04 0.04 -0.04 1.64 2.07 3hd5A1 LEU 98 HB3 0.37 0.12 0.13 -0.04 1.64 2.22 3hd5A1 LEU 98 HG 0.24 -0.00 -0.24 -0.04 1.64 1.59 3hd5A1 LEU 98 HD13 0.40 -0.02 -0.04 -0.04 0.93 1.23 3hd5A1 LEU 98 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 3hd5A1 TYR 99 H 0.26 0.44 -0.19 -0.55 8.29 8.26 3hd5A1 TYR 99 HA 0.26 -0.01 0.35 -0.75 4.56 4.39 3hd5A1 TYR 99 HB2 -0.09 -0.03 0.12 -0.04 3.06 3.02 3hd5A1 TYR 99 HB3 -0.38 0.17 0.19 -0.04 2.98 2.91 3hd5A1 TYR 99 HD2 -0.80 -0.01 -0.05 -0.04 7.15 6.25 3hd5A1 TYR 99 HE2 -0.64 0.00 -0.01 -0.04 6.85 6.16 3hd5A1 TYR 100 H -0.06 0.42 -0.13 -0.55 8.29 7.97 3hd5A1 TYR 100 HA -0.23 0.04 0.47 -0.75 4.56 4.08 3hd5A1 TYR 100 HB2 -0.07 0.11 0.10 -0.04 3.06 3.15 3hd5A1 TYR 100 HB3 -0.08 -0.07 0.02 -0.04 2.98 2.80 3hd5A1 TYR 100 HD2 -0.01 0.00 -0.05 -0.04 7.15 7.05 3hd5A1 TYR 100 HE2 0.08 0.03 -0.05 -0.04 6.85 6.87 3hd5A1 THR 101 H 0.01 0.57 -0.22 -0.55 8.28 8.09 3hd5A1 THR 101 HA -0.03 -0.01 0.37 -0.75 4.39 3.97 3hd5A1 THR 101 HB 0.07 0.11 0.13 -0.04 4.32 4.59 3hd5A1 THR 101 HG23 -0.21 -0.03 -0.15 -0.04 1.22 0.78 3hd5A1 LEU 102 H 0.07 0.62 -0.10 -0.55 8.37 8.41 3hd5A1 LEU 102 HA 0.12 0.01 0.31 -0.75 4.35 4.03 3hd5A1 LEU 102 HB2 0.03 0.15 0.06 -0.04 1.64 1.83 3hd5A1 LEU 102 HB3 0.11 -0.01 -0.10 -0.04 1.64 1.60 3hd5A1 LEU 102 HG 0.25 0.23 0.02 -0.04 1.64 2.10 3hd5A1 LEU 102 HD13 0.26 -0.03 -0.19 -0.04 0.93 0.93 3hd5A1 LEU 102 HD23 0.31 -0.02 -0.08 -0.04 0.89 1.05 3hd5A1 GLN 103 H -0.16 0.42 -0.29 -0.55 8.47 7.89 3hd5A1 GLN 103 HA -0.07 -0.03 0.40 -0.75 4.36 3.91 3hd5A1 GLN 103 HB2 -0.12 0.11 0.11 -0.04 2.15 2.21 3hd5A1 GLN 103 HB3 -0.08 -0.02 0.02 -0.04 2.02 1.90 3hd5A1 GLN 103 HG2 -0.70 0.24 0.09 -0.04 2.40 1.99 3hd5A1 GLN 103 HG3 -0.59 -0.00 0.01 -0.04 2.39 1.76 3hd5A1 GLN 103 HE21 -0.11 -0.02 0.03 -0.04 6.97 6.83 3hd5A1 GLN 103 HE22 -0.55 0.03 0.01 -0.04 7.69 7.14 3hd5A1 ALA 104 H -0.02 0.57 -0.15 -0.55 8.40 8.25 3hd5A1 ALA 104 HA -0.00 0.02 0.46 -0.75 4.34 4.06 3hd5A1 ALA 104 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 3hd5A1 LEU 105 H 0.02 0.57 -0.23 -0.55 8.37 8.19 3hd5A1 LEU 105 HA 0.03 0.01 0.42 -0.75 4.35 4.06 3hd5A1 LEU 105 HB2 0.07 0.07 0.02 -0.04 1.64 1.76 3hd5A1 LEU 105 HB3 0.06 -0.06 0.04 -0.04 1.64 1.64 3hd5A1 LEU 105 HG 0.04 0.06 -0.02 -0.04 1.64 1.67 3hd5A1 LEU 105 HD13 0.19 -0.03 -0.15 -0.04 0.93 0.90 3hd5A1 LEU 105 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.78 3hd5A1 GLU 106 H 0.01 0.27 -0.95 -0.55 8.60 7.38 3hd5A1 GLU 106 HA 0.01 0.04 0.34 -0.75 4.29 3.92 3hd5A1 GLU 106 HB2 0.01 0.12 0.09 -0.04 2.09 2.27 3hd5A1 GLU 106 HB3 0.01 -0.09 0.19 -0.04 1.99 2.06 3hd5A1 GLU 106 HG2 0.01 0.16 -0.00 -0.04 2.34 2.46 3hd5A1 GLU 106 HG3 0.01 0.06 -0.24 -0.04 2.34 2.13 3hd5A1 ARG 107 H 0.02 0.59 -0.10 -0.55 8.46 8.42 3hd5A1 ARG 107 HA 0.03 0.19 0.80 -0.75 4.34 4.60 3hd5A1 ARG 107 HB2 0.06 0.02 0.04 -0.04 1.90 1.98 3hd5A1 ARG 107 HB3 0.04 -0.13 0.15 -0.04 1.80 1.81 3hd5A1 ARG 107 HG2 0.03 0.17 -0.37 -0.04 1.67 1.46 3hd5A1 ARG 107 HG3 0.01 -0.05 -0.09 -0.04 1.67 1.50 3hd5A1 ARG 107 HD2 0.01 0.26 0.16 -0.04 3.22 3.61 3hd5A1 ARG 107 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 3hd5A1 PRO 108 HA 0.06 0.05 0.38 -0.51 4.44 4.41 3hd5A1 PRO 108 HB2 0.07 0.06 -0.00 -0.04 2.28 2.36 3hd5A1 PRO 108 HB3 0.02 0.05 0.09 -0.04 2.02 2.13 3hd5A1 PRO 108 HG2 0.04 0.02 -0.02 -0.04 2.03 2.03 3hd5A1 PRO 108 HG3 0.03 0.09 0.01 -0.04 2.03 2.12 3hd5A1 PRO 108 HD2 0.03 0.28 -0.29 -0.04 3.68 3.66 3hd5A1 PRO 108 HD3 0.02 0.11 -0.07 -0.04 3.65 3.66 3hd5A1 ASP 109 H 0.06 0.13 -0.52 -0.55 8.40 7.52 3hd5A1 ASP 109 HA 0.09 0.08 0.33 -0.75 4.63 4.37 3hd5A1 ASP 109 HB2 0.04 0.02 0.03 -0.04 2.71 2.76 3hd5A1 ASP 109 HB3 0.04 0.01 0.05 -0.04 2.70 2.76 3hd5A1 LEU 110 H 0.11 0.58 -0.33 -0.55 8.37 8.18 3hd5A1 LEU 110 HA 0.17 0.08 0.57 -0.75 4.35 4.43 3hd5A1 LEU 110 HB2 0.17 0.11 0.03 -0.04 1.64 1.90 3hd5A1 LEU 110 HB3 0.29 -0.06 0.02 -0.04 1.64 1.84 3hd5A1 LEU 110 HG 0.02 -0.04 -0.01 -0.04 1.64 1.56 3hd5A1 LEU 110 HD13 -0.11 0.02 -0.03 -0.04 0.93 0.77 3hd5A1 LEU 110 HD23 -0.13 0.02 -0.07 -0.04 0.89 0.68 3hd5A1 HIS 111 H 0.24 0.36 -0.27 -0.55 8.41 8.19 3hd5A1 HIS 111 HA 0.14 -0.02 0.34 -0.75 4.63 4.34 3hd5A1 HIS 111 HB2 0.11 -0.06 0.12 -0.04 3.26 3.39 3hd5A1 HIS 111 HB3 0.12 0.30 0.19 -0.04 3.20 3.78 3hd5A1 HIS 111 HD2 0.13 0.04 -0.06 -0.04 6.97 7.04 3hd5A1 HIS 111 HE1 -0.46 -0.06 -0.11 -0.04 7.75 7.09 3hd5A1 PRO 112 HA 0.06 0.06 0.49 -0.51 4.44 4.54 3hd5A1 PRO 112 HB2 0.09 0.02 -0.03 -0.04 2.28 2.31 3hd5A1 PRO 112 HB3 0.07 0.04 0.04 -0.04 2.02 2.12 3hd5A1 PRO 112 HG2 0.10 0.10 0.01 -0.04 2.03 2.19 3hd5A1 PRO 112 HG3 0.10 0.04 0.02 -0.04 2.03 2.14 3hd5A1 PRO 112 HD2 0.17 0.20 -0.15 -0.04 3.68 3.85 3hd5A1 PRO 112 HD3 0.20 0.11 0.07 -0.04 3.65 3.98 3hd5A1 LYS 113 H 0.13 0.27 -0.45 -0.55 8.42 7.81 3hd5A1 LYS 113 HA 0.13 0.00 0.41 -0.75 4.32 4.11 3hd5A1 LYS 113 HB2 0.36 0.15 0.13 -0.04 1.87 2.47 3hd5A1 LYS 113 HB3 0.41 -0.06 0.04 -0.04 1.79 2.14 3hd5A1 LYS 113 HG2 0.13 -0.05 0.02 -0.04 1.46 1.51 3hd5A1 LYS 113 HG3 0.13 0.15 0.08 -0.04 1.46 1.78 3hd5A1 LYS 113 HD2 0.09 0.00 -0.02 -0.04 1.69 1.72 3hd5A1 LYS 113 HD3 0.11 -0.04 -0.01 -0.04 1.68 1.71 3hd5A1 LYS 113 HE2 0.06 0.08 -0.01 -0.04 2.99 3.08 3hd5A1 LYS 113 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 3hd5A1 VAL 114 H -0.10 0.53 -0.30 -0.55 8.24 7.81 3hd5A1 VAL 114 HA -0.94 -0.01 0.36 -0.75 4.13 2.78 3hd5A1 VAL 114 HB -0.93 0.17 0.12 -0.04 2.12 1.43 3hd5A1 VAL 114 HG13 -1.32 -0.03 -0.11 -0.04 0.97 -0.53 3hd5A1 VAL 114 HG23 -0.43 0.06 -0.01 -0.04 0.95 0.52 3hd5A1 PHE 115 H -0.12 0.34 -0.21 -0.55 8.34 7.80 3hd5A1 PHE 115 HA 0.13 0.07 0.44 -0.75 4.62 4.51 3hd5A1 PHE 115 HB2 0.00 0.24 0.19 -0.04 3.15 3.54 3hd5A1 PHE 115 HB3 0.08 -0.04 0.03 -0.04 3.06 3.09 3hd5A1 PHE 115 HD2 0.08 0.07 0.10 -0.04 7.28 7.49 3hd5A1 PHE 115 HE2 -0.02 0.05 -0.10 -0.04 7.38 7.27 3hd5A1 PHE 115 HZ -0.11 -0.07 -0.19 -0.04 7.32 6.90 3hd5A1 THR 116 H 0.13 0.33 -0.18 -0.55 8.28 8.01 3hd5A1 THR 116 HA 0.11 0.02 0.38 -0.75 4.39 4.14 3hd5A1 THR 116 HB 0.09 0.14 0.16 -0.04 4.32 4.66 3hd5A1 THR 116 HG23 0.07 -0.02 -0.07 -0.04 1.22 1.16 3hd5A1 ALA 117 H -0.11 0.66 -0.12 -0.55 8.40 8.29 3hd5A1 ALA 117 HA -0.05 -0.02 0.39 -0.75 4.34 3.90 3hd5A1 ALA 117 HB3 -0.47 0.02 0.07 -0.04 1.41 0.99 3hd5A1 ILE 118 H -0.23 0.53 -0.09 -0.55 8.25 7.92 3hd5A1 ILE 118 HA -0.24 0.22 0.54 -0.75 4.18 3.95 3hd5A1 ILE 118 HB -0.24 0.10 0.16 -0.04 1.89 1.87 3hd5A1 ILE 118 HG12 -0.27 -0.07 0.05 -0.04 1.49 1.16 3hd5A1 ILE 118 HG13 -0.37 0.03 0.07 -0.04 1.21 0.90 3hd5A1 ILE 118 HG23 -0.34 -0.02 -0.19 -0.04 0.93 0.34 3hd5A1 ILE 118 HD13 -0.04 -0.00 -0.13 -0.04 0.88 0.67 3hd5A1 HIS 119 H 0.03 0.63 0.05 -0.55 8.41 8.57 3hd5A1 HIS 119 HA 0.03 0.13 0.70 -0.75 4.63 4.74 3hd5A1 HIS 119 HB2 0.06 0.11 0.09 -0.04 3.26 3.48 3hd5A1 HIS 119 HB3 0.03 -0.05 0.06 -0.04 3.20 3.19 3hd5A1 HIS 119 HD2 0.26 0.04 0.14 -0.04 6.97 7.36 3hd5A1 HIS 119 HE1 0.07 0.16 -0.30 -0.04 7.75 7.63 3hd5A1 THR 120 H 0.06 0.53 0.03 -0.55 8.28 8.35 3hd5A1 THR 120 HA 0.05 0.21 1.03 -0.75 4.39 4.93 3hd5A1 THR 120 HB 0.05 0.13 0.16 -0.04 4.32 4.62 3hd5A1 THR 120 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.13 3hd5A1 GLU 121 H -0.00 0.35 0.13 -0.55 8.60 8.53 3hd5A1 GLU 121 HA 0.01 0.10 0.62 -0.75 4.29 4.27 3hd5A1 GLU 121 HB2 -0.03 0.15 0.18 -0.04 2.09 2.35 3hd5A1 GLU 121 HB3 0.01 -0.05 0.13 -0.04 1.99 2.04 3hd5A1 GLU 121 HG2 0.04 -0.00 -0.07 -0.04 2.34 2.27 3hd5A1 GLU 121 HG3 0.03 0.09 -0.07 -0.04 2.34 2.35 3hd5A1 ARG 122 H -0.03 0.02 -0.53 -0.55 8.46 7.38 3hd5A1 ARG 122 HA -0.05 0.33 0.28 -0.75 4.34 4.15 3hd5A1 ARG 122 HB2 -0.02 0.07 -0.06 -0.04 1.90 1.86 3hd5A1 ARG 122 HB3 -0.01 -0.09 0.12 -0.04 1.80 1.79 3hd5A1 ARG 122 HG2 0.00 0.06 -0.45 -0.04 1.67 1.24 3hd5A1 ARG 122 HG3 0.01 -0.08 -0.10 -0.04 1.67 1.45 3hd5A1 ARG 122 HD2 0.01 0.10 -0.19 -0.04 3.22 3.09 3hd5A1 ARG 122 HD3 0.03 0.05 -0.09 -0.04 3.22 3.17 3hd5A1 LYS 123 H -0.13 0.60 -0.14 -0.55 8.42 8.19 3hd5A1 LYS 123 HA -0.13 0.06 0.62 -0.75 4.32 4.12 3hd5A1 LYS 123 HB2 -0.24 -0.02 -0.11 -0.04 1.87 1.45 3hd5A1 LYS 123 HB3 -0.18 -0.08 -0.09 -0.04 1.79 1.39 3hd5A1 LYS 123 HG2 -0.04 0.01 -0.04 -0.04 1.46 1.35 3hd5A1 LYS 123 HG3 -0.05 0.10 -0.11 -0.04 1.46 1.36 3hd5A1 LYS 123 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.65 3hd5A1 LYS 123 HD3 0.09 -0.05 -0.04 -0.04 1.68 1.65 3hd5A1 LYS 123 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.97 3hd5A1 LYS 123 HE3 0.05 0.05 0.00 -0.04 2.99 3.05 3hd5A1 ARG 124 H -0.23 0.15 0.10 -0.55 8.46 7.92 3hd5A1 ARG 124 HA -1.02 0.20 0.64 -0.75 4.34 3.41 3hd5A1 ARG 124 HB2 -0.25 -0.04 0.23 -0.04 1.90 1.81 3hd5A1 ARG 124 HB3 -0.50 -0.05 0.11 -0.04 1.80 1.31 3hd5A1 ARG 124 HG2 -0.13 0.08 -0.09 -0.04 1.67 1.48 3hd5A1 ARG 124 HG3 -0.13 0.11 0.05 -0.04 1.67 1.65 3hd5A1 ARG 124 HD2 -0.03 -0.04 0.05 -0.04 3.22 3.16 3hd5A1 ARG 124 HD3 0.08 -0.04 0.01 -0.04 3.22 3.24 3hd5A1 LEU 125 H -0.67 0.46 -0.11 -0.55 8.37 7.51 3hd5A1 LEU 125 HA -0.27 0.04 0.65 -0.75 4.35 4.01 3hd5A1 LEU 125 HB2 -0.35 0.03 0.15 -0.04 1.64 1.42 3hd5A1 LEU 125 HB3 -0.26 0.01 0.02 -0.04 1.64 1.37 3hd5A1 LEU 125 HG -0.47 0.10 -0.24 -0.04 1.64 0.98 3hd5A1 LEU 125 HD13 -1.08 0.01 -0.06 -0.04 0.93 -0.24 3hd5A1 LEU 125 HD23 -0.21 0.01 -0.20 -0.04 0.89 0.45 3hd5A1 PHE 126 H -0.24 0.32 -0.12 -0.55 8.34 7.75 3hd5A1 PHE 126 HA 0.01 0.21 0.86 -0.75 4.62 4.95 3hd5A1 PHE 126 HB2 -0.00 -0.01 -0.03 -0.04 3.15 3.07 3hd5A1 PHE 126 HB3 0.01 0.05 0.13 -0.04 3.06 3.21 3hd5A1 PHE 126 HD2 -0.02 0.07 -0.18 -0.04 7.28 7.10 3hd5A1 PHE 126 HE2 -0.06 0.03 -0.08 -0.04 7.38 7.23 3hd5A1 PHE 126 HZ -0.07 0.09 -0.07 -0.04 7.32 7.22 3hd5A1 ASP 127 H 0.03 0.17 0.06 -0.55 8.40 8.12 3hd5A1 ASP 127 HA 0.10 0.21 0.70 -0.75 4.63 4.89 3hd5A1 ASP 127 HB2 0.03 -0.07 0.09 -0.04 2.71 2.71 3hd5A1 ASP 127 HB3 0.07 0.16 -0.03 -0.04 2.70 2.86 3hd5A1 LYS 128 H -0.02 0.18 0.11 -0.55 8.42 8.14 3hd5A1 LYS 128 HA -0.25 0.13 0.30 -0.75 4.32 3.76 3hd5A1 LYS 128 HB2 -0.47 0.04 0.11 -0.04 1.87 1.52 3hd5A1 LYS 128 HB3 -0.15 -0.08 0.11 -0.04 1.79 1.63 3hd5A1 LYS 128 HG2 -0.15 0.01 -0.24 -0.04 1.46 1.04 3hd5A1 LYS 128 HG3 -0.94 0.04 -0.00 -0.04 1.46 0.51 3hd5A1 LYS 128 HD2 -0.33 0.03 -0.02 -0.04 1.69 1.32 3hd5A1 LYS 128 HD3 -0.12 -0.04 -0.03 -0.04 1.68 1.45 3hd5A1 LYS 128 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.84 3hd5A1 LYS 128 HE3 -0.18 0.04 0.02 -0.04 2.99 2.83 3hd5A1 LYS 129 H -0.04 0.03 -0.14 -0.55 8.42 7.71 3hd5A1 LYS 129 HA -0.04 0.07 0.37 -0.75 4.32 3.97 3hd5A1 LYS 129 HB2 -0.02 0.01 0.08 -0.04 1.87 1.90 3hd5A1 LYS 129 HB3 -0.02 -0.07 0.06 -0.04 1.79 1.72 3hd5A1 LYS 129 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.36 3hd5A1 LYS 129 HG3 -0.03 0.03 -0.34 -0.04 1.46 1.08 3hd5A1 LYS 129 HD2 -0.03 0.00 0.05 -0.04 1.69 1.68 3hd5A1 LYS 129 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 3hd5A1 LYS 129 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.84 3hd5A1 LYS 129 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 3hd5A1 ALA 130 H -0.04 0.02 -0.23 -0.55 8.40 7.61 3hd5A1 ALA 130 HA -0.05 0.04 0.27 -0.75 4.34 3.84 3hd5A1 ALA 130 HB3 -0.10 -0.01 0.15 -0.04 1.41 1.41 3hd5A1 GLY 132 HA2 -1.41 -0.10 0.28 -0.51 4.01 2.26 3hd5A1 GLY 132 HA3 -0.30 0.01 0.20 -0.51 4.01 3.42 3hd5A1 GLU 133 H -0.11 0.64 -0.60 -0.55 8.60 7.98 3hd5A1 GLU 133 HA -0.09 -0.04 0.39 -0.75 4.29 3.79 3hd5A1 GLU 133 HB2 -0.02 0.12 0.14 -0.04 2.09 2.29 3hd5A1 GLU 133 HB3 -0.03 -0.06 0.03 -0.04 1.99 1.89 3hd5A1 GLU 133 HG2 -0.05 -0.05 0.05 -0.04 2.34 2.25 3hd5A1 GLU 133 HG3 -0.04 0.07 -0.04 -0.04 2.34 2.29 3hd5A1 TRP 134 H 0.08 0.57 0.25 -0.55 7.97 8.31 3hd5A1 TRP 134 HA -0.12 0.04 0.37 -0.75 4.62 4.15 3hd5A1 TRP 134 HB2 -0.14 0.06 0.07 -0.04 3.23 3.18 3hd5A1 TRP 134 HB3 -0.18 -0.01 -0.02 -0.04 3.23 2.98 3hd5A1 TRP 134 HD1 -0.09 -0.00 -0.02 -0.04 7.22 7.07 3hd5A1 TRP 134 HE1 -0.06 0.01 -0.06 -0.04 10.20 10.05 3hd5A1 TRP 134 HE3 -0.13 -0.01 -0.22 -0.04 7.59 7.19 3hd5A1 TRP 134 HZ2 -0.06 0.01 -0.18 -0.04 7.44 7.17 3hd5A1 TRP 134 HZ3 -0.06 -0.01 -0.13 -0.04 7.13 6.90 3hd5A1 TRP 134 HH2 -0.06 0.11 -0.08 -0.04 7.19 7.11 3hd5A1 ALA 135 H -0.15 0.15 -0.31 -0.55 8.40 7.55 3hd5A1 ALA 135 HA -0.45 0.03 0.29 -0.75 4.34 3.46 3hd5A1 ALA 135 HB3 -0.45 0.03 0.02 -0.04 1.41 0.97 3hd5A1 ALA 136 H -0.25 0.74 -0.08 -0.55 8.40 8.26 3hd5A1 ALA 136 HA -0.14 0.34 0.52 -0.75 4.34 4.31 3hd5A1 ALA 136 HB3 -0.11 -0.02 0.14 -0.04 1.41 1.39 3hd5A1 SER 137 H -0.26 0.48 -0.27 -0.55 8.46 7.86 3hd5A1 SER 137 HA -0.16 -0.02 0.44 -0.75 4.49 4.00 3hd5A1 SER 137 HB2 -0.16 -0.08 0.12 -0.04 3.95 3.78 3hd5A1 SER 137 HB3 -0.16 0.01 0.14 -0.04 3.93 3.88 3hd5A1 GLN 138 H -0.44 0.46 -0.45 -0.55 8.47 7.49 3hd5A1 GLN 138 HA -0.29 0.13 0.77 -0.75 4.36 4.22 3hd5A1 GLN 138 HB2 -0.58 0.08 0.10 -0.04 2.15 1.71 3hd5A1 GLN 138 HB3 -0.37 -0.07 0.16 -0.04 2.02 1.69 3hd5A1 GLN 138 HG2 -1.16 0.09 -0.12 -0.04 2.40 1.17 3hd5A1 GLN 138 HG3 -1.65 -0.08 -0.06 -0.04 2.39 0.56 3hd5A1 GLN 138 HE21 -0.10 -0.03 -0.05 -0.04 6.97 6.76 3hd5A1 GLN 138 HE22 -0.39 -0.01 -0.10 -0.04 7.69 7.15 3hd5A1 GLY 139 H -0.17 0.45 -0.38 -0.55 8.43 7.78 3hd5A1 GLY 139 HA2 -0.09 -0.01 0.27 -0.51 4.01 3.67 3hd5A1 GLY 139 HA3 -0.09 0.08 0.56 -0.51 4.01 4.06 3hd5A1 VAL 140 H -0.15 0.38 -0.05 -0.55 8.24 7.88 3hd5A1 VAL 140 HA -0.02 0.16 0.77 -0.75 4.13 4.28 3hd5A1 VAL 140 HB -0.09 -0.10 -0.38 -0.04 2.12 1.51 3hd5A1 VAL 140 HG13 0.12 -0.00 -0.18 -0.04 0.97 0.87 3hd5A1 VAL 140 HG23 -0.07 0.03 -0.16 -0.04 0.95 0.71 3hd5A1 ASP 141 H 0.01 0.20 0.11 -0.55 8.40 8.17 3hd5A1 ASP 141 HA -0.01 0.10 0.49 -0.75 4.63 4.47 3hd5A1 ASP 141 HB2 0.01 0.15 0.13 -0.04 2.71 2.95 3hd5A1 ASP 141 HB3 0.03 -0.02 0.19 -0.04 2.70 2.87 3hd5A1 ARG 142 H -0.01 0.24 0.23 -0.55 8.46 8.37 3hd5A1 ARG 142 HA 0.04 0.11 0.31 -0.75 4.34 4.05 3hd5A1 ARG 142 HB2 -0.03 0.11 0.15 -0.04 1.90 2.09 3hd5A1 ARG 142 HB3 0.01 -0.06 0.11 -0.04 1.80 1.82 3hd5A1 ARG 142 HG2 -0.01 0.03 -0.05 -0.04 1.67 1.60 3hd5A1 ARG 142 HG3 0.03 -0.03 -0.21 -0.04 1.67 1.42 3hd5A1 ARG 142 HD2 -0.01 -0.06 0.04 -0.04 3.22 3.15 3hd5A1 ARG 142 HD3 -0.09 0.12 -0.18 -0.04 3.22 3.03 3hd5A1 ALA 143 H 0.04 0.11 -0.14 -0.55 8.40 7.86 3hd5A1 ALA 143 HA 0.05 0.09 0.39 -0.75 4.34 4.12 3hd5A1 ALA 143 HB3 0.03 0.02 0.04 -0.04 1.41 1.45 3hd5A1 LYS 144 H 0.06 0.08 -0.30 -0.55 8.42 7.70 3hd5A1 LYS 144 HA 0.05 0.04 0.39 -0.75 4.32 4.04 3hd5A1 LYS 144 HB2 0.05 -0.10 0.14 -0.04 1.87 1.92 3hd5A1 LYS 144 HB3 0.08 0.09 0.03 -0.04 1.79 1.95 3hd5A1 LYS 144 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 3hd5A1 LYS 144 HG3 0.03 0.04 0.04 -0.04 1.46 1.54 3hd5A1 LYS 144 HD2 0.05 0.04 -0.09 -0.04 1.69 1.65 3hd5A1 LYS 144 HD3 0.03 -0.08 0.06 -0.04 1.68 1.65 3hd5A1 LYS 144 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 3hd5A1 LYS 144 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 3hd5A1 PHE 145 H 0.22 0.62 -0.09 -0.55 8.34 8.52 3hd5A1 PHE 145 HA 0.07 0.02 0.35 -0.75 4.62 4.32 3hd5A1 PHE 145 HB2 0.03 -0.01 -0.06 -0.04 3.15 3.07 3hd5A1 PHE 145 HB3 0.02 0.06 0.07 -0.04 3.06 3.17 3hd5A1 PHE 145 HD2 0.04 0.01 -0.16 -0.04 7.28 7.13 3hd5A1 PHE 145 HE2 -0.02 0.03 -0.04 -0.04 7.38 7.31 3hd5A1 PHE 145 HZ 0.10 -0.00 -0.05 -0.04 7.32 7.32 3hd5A1 ASP 146 H 0.26 0.72 -0.05 -0.55 8.40 8.78 3hd5A1 ASP 146 HA 0.07 0.00 0.33 -0.75 4.63 4.28 3hd5A1 ASP 146 HB2 0.09 0.07 0.12 -0.04 2.71 2.95 3hd5A1 ASP 146 HB3 0.06 -0.04 -0.03 -0.04 2.70 2.65 3hd5A1 SER 147 H 0.05 0.39 -0.45 -0.55 8.46 7.91 3hd5A1 SER 147 HA 0.04 0.03 0.44 -0.75 4.49 4.24 3hd5A1 SER 147 HB2 0.04 0.06 0.11 -0.04 3.95 4.11 3hd5A1 SER 147 HB3 0.03 0.08 0.20 -0.04 3.93 4.20 3hd5A1 VAL 148 H -0.00 0.67 0.10 -0.55 8.24 8.47 3hd5A1 VAL 148 HA -0.01 -0.05 0.41 -0.75 4.13 3.73 3hd5A1 VAL 148 HB -0.06 0.06 0.11 -0.04 2.12 2.19 3hd5A1 VAL 148 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.84 3hd5A1 VAL 148 HG23 0.01 0.08 0.06 -0.04 0.95 1.06 3hd5A1 PHE 149 H -0.10 0.69 -0.17 -0.55 8.34 8.20 3hd5A1 PHE 149 HA -0.20 -0.02 0.32 -0.75 4.62 3.96 3hd5A1 PHE 149 HB2 -0.83 0.07 0.05 -0.04 3.15 2.40 3hd5A1 PHE 149 HB3 -0.23 0.12 0.02 -0.04 3.06 2.92 3hd5A1 PHE 149 HD2 -0.19 0.03 -0.21 -0.04 7.28 6.88 3hd5A1 PHE 149 HE2 0.09 0.00 -0.07 -0.04 7.38 7.35 3hd5A1 PHE 149 HZ 0.08 -0.06 0.01 -0.04 7.32 7.31 3hd5A1 ASP 150 H 0.09 0.40 -0.51 -0.55 8.40 7.82 3hd5A1 ASP 150 HA 0.04 0.13 0.82 -0.75 4.63 4.86 3hd5A1 ASP 150 HB2 0.08 0.09 0.07 -0.04 2.71 2.92 3hd5A1 ASP 150 HB3 0.08 -0.09 0.15 -0.04 2.70 2.81 3hd5A1 SER 151 H -0.02 0.70 -0.18 -0.55 8.46 8.42 3hd5A1 SER 151 HA 0.05 0.04 0.46 -0.75 4.49 4.29 3hd5A1 SER 151 HB2 0.02 -0.11 0.17 -0.04 3.95 3.98 3hd5A1 SER 151 HB3 0.00 0.10 0.24 -0.04 3.93 4.22 3hd5A1 PHE 152 H 0.17 0.17 0.22 -0.55 8.34 8.34 3hd5A1 PHE 152 HA -0.04 0.13 0.44 -0.75 4.62 4.40 3hd5A1 PHE 152 HB2 -0.02 0.06 0.16 -0.04 3.15 3.30 3hd5A1 PHE 152 HB3 -0.03 -0.01 0.11 -0.04 3.06 3.09 3hd5A1 PHE 152 HD2 -0.03 0.02 -0.00 -0.04 7.28 7.22 3hd5A1 PHE 152 HE2 -0.03 0.02 -0.02 -0.04 7.38 7.32 3hd5A1 PHE 152 HZ -0.03 0.03 -0.01 -0.04 7.32 7.27 3hd5A1 SER 153 H 0.01 0.06 -0.20 -0.55 8.46 7.79 3hd5A1 SER 153 HA -0.21 0.08 0.38 -0.75 4.49 3.98 3hd5A1 SER 153 HB2 -0.03 0.01 0.09 -0.04 3.95 3.97 3hd5A1 SER 153 HB3 -0.06 -0.01 0.06 -0.04 3.93 3.88 3hd5A1 VAL 154 H -0.11 0.15 -0.27 -0.55 8.24 7.46 3hd5A1 VAL 154 HA -0.16 0.02 0.35 -0.75 4.13 3.59 3hd5A1 VAL 154 HB -0.14 0.21 0.05 -0.04 2.12 2.20 3hd5A1 VAL 154 HG13 -0.20 0.00 -0.09 -0.04 0.97 0.65 3hd5A1 VAL 154 HG23 -0.08 -0.04 -0.12 -0.04 0.95 0.67 3hd5A1 GLN 155 H -0.15 0.52 -0.16 -0.55 8.47 8.14 3hd5A1 GLN 155 HA -0.12 0.01 0.34 -0.75 4.36 3.83 3hd5A1 GLN 155 HB2 -0.03 0.09 0.06 -0.04 2.15 2.23 3hd5A1 GLN 155 HB3 -0.13 0.04 0.14 -0.04 2.02 2.02 3hd5A1 GLN 155 HG2 -0.07 -0.02 -0.17 -0.04 2.40 2.09 3hd5A1 GLN 155 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.34 3hd5A1 GLN 155 HE21 0.13 -0.02 -0.01 -0.04 6.97 7.04 3hd5A1 GLN 155 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.69 3hd5A1 THR 156 H -0.48 0.68 -0.24 -0.55 8.28 7.68 3hd5A1 THR 156 HA -0.35 -0.01 0.43 -0.75 4.39 3.71 3hd5A1 THR 156 HB -0.41 0.12 0.17 -0.04 4.32 4.16 3hd5A1 THR 156 HG23 -0.24 -0.02 -0.07 -0.04 1.22 0.84 3hd5A1 GLN 157 H -0.37 0.59 -0.02 -0.55 8.47 8.12 3hd5A1 GLN 157 HA -0.37 0.00 0.48 -0.75 4.36 3.72 3hd5A1 GLN 157 HB2 -0.95 0.09 0.15 -0.04 2.15 1.39 3hd5A1 GLN 157 HB3 -1.71 -0.04 0.07 -0.04 2.02 0.30 3hd5A1 GLN 157 HG2 -0.37 -0.04 0.04 -0.04 2.40 1.98 3hd5A1 GLN 157 HG3 -0.36 0.21 0.12 -0.04 2.39 2.32 3hd5A1 GLN 157 HE21 -0.06 -0.00 -0.09 -0.04 6.97 6.77 3hd5A1 GLN 157 HE22 -0.24 0.06 -0.35 -0.04 7.69 7.12 3hd5A1 VAL 158 H -0.22 0.57 -0.24 -0.55 8.24 7.81 3hd5A1 VAL 158 HA 0.08 0.04 0.44 -0.75 4.13 3.94 3hd5A1 VAL 158 HB -0.08 0.12 0.13 -0.04 2.12 2.26 3hd5A1 VAL 158 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 3hd5A1 VAL 158 HG23 0.02 0.05 -0.13 -0.04 0.95 0.85 3hd5A1 GLN 159 H -0.12 0.51 -0.11 -0.55 8.47 8.20 3hd5A1 GLN 159 HA -0.05 -0.01 0.40 -0.75 4.36 3.95 3hd5A1 GLN 159 HB2 -0.11 0.20 0.23 -0.04 2.15 2.43 3hd5A1 GLN 159 HB3 -0.05 -0.06 0.01 -0.04 2.02 1.87 3hd5A1 GLN 159 HG2 -0.04 -0.07 0.06 -0.04 2.40 2.31 3hd5A1 GLN 159 HG3 -0.08 0.24 0.13 -0.04 2.39 2.64 3hd5A1 GLN 159 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 3hd5A1 GLN 159 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 3hd5A1 ARG 160 H -0.12 0.53 -0.10 -0.55 8.46 8.22 3hd5A1 ARG 160 HA -0.04 -0.01 0.41 -0.75 4.34 3.94 3hd5A1 ARG 160 HB2 -0.10 0.01 0.10 -0.04 1.90 1.88 3hd5A1 ARG 160 HB3 -0.12 0.10 0.14 -0.04 1.80 1.87 3hd5A1 ARG 160 HG2 -0.06 -0.01 -0.02 -0.04 1.67 1.54 3hd5A1 ARG 160 HG3 -0.03 0.01 -0.17 -0.04 1.67 1.44 3hd5A1 ARG 160 HD2 -0.02 -0.07 0.09 -0.04 3.22 3.18 3hd5A1 ARG 160 HD3 -0.04 -0.01 0.02 -0.04 3.22 3.15 3hd5A1 ALA 161 H -0.03 0.53 -0.27 -0.55 8.40 8.08 3hd5A1 ALA 161 HA 0.05 -0.02 0.39 -0.75 4.34 4.01 3hd5A1 ALA 161 HB3 0.09 0.06 0.15 -0.04 1.41 1.67 3hd5A1 SER 162 H -0.02 0.53 -0.05 -0.55 8.46 8.37 3hd5A1 SER 162 HA -0.05 -0.02 0.44 -0.75 4.49 4.11 3hd5A1 SER 162 HB2 -0.03 0.11 0.14 -0.04 3.95 4.13 3hd5A1 SER 162 HB3 -0.04 -0.05 0.06 -0.04 3.93 3.86 3hd5A1 GLN 163 H -0.02 0.54 -0.16 -0.55 8.47 8.29 3hd5A1 GLN 163 HA -0.03 -0.01 0.42 -0.75 4.36 3.99 3hd5A1 GLN 163 HB2 -0.02 -0.00 0.09 -0.04 2.15 2.17 3hd5A1 GLN 163 HB3 -0.02 0.10 0.15 -0.04 2.02 2.21 3hd5A1 GLN 163 HG2 -0.02 0.03 -0.22 -0.04 2.40 2.15 3hd5A1 GLN 163 HG3 -0.02 -0.04 0.03 -0.04 2.39 2.31 3hd5A1 GLN 163 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 3hd5A1 GLN 163 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 3hd5A1 LEU 164 H 0.03 0.64 -0.18 -0.55 8.37 8.32 3hd5A1 LEU 164 HA 0.06 0.02 0.39 -0.75 4.35 4.06 3hd5A1 LEU 164 HB2 0.16 0.19 0.18 -0.04 1.64 2.13 3hd5A1 LEU 164 HB3 0.26 -0.07 -0.06 -0.04 1.64 1.74 3hd5A1 LEU 164 HG 0.03 0.14 0.06 -0.04 1.64 1.82 3hd5A1 LEU 164 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.78 3hd5A1 LEU 164 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 3hd5A1 ALA 165 H 0.08 0.57 -0.13 -0.55 8.40 8.37 3hd5A1 ALA 165 HA -0.71 -0.01 0.30 -0.75 4.34 3.18 3hd5A1 ALA 165 HB3 -0.14 0.02 0.06 -0.04 1.41 1.31 3hd5A1 GLU 166 H -0.09 0.58 -0.23 -0.55 8.60 8.32 3hd5A1 GLU 166 HA -0.14 -0.01 0.44 -0.75 4.29 3.83 3hd5A1 GLU 166 HB2 -0.07 0.18 0.23 -0.04 2.09 2.40 3hd5A1 GLU 166 HB3 -0.10 0.01 0.02 -0.04 1.99 1.88 3hd5A1 GLU 166 HG2 -0.04 -0.01 0.03 -0.04 2.34 2.27 3hd5A1 GLU 166 HG3 -0.04 -0.06 0.01 -0.04 2.34 2.21 3hd5A1 ALA 167 H -0.10 0.64 -0.01 -0.55 8.40 8.38 3hd5A1 ALA 167 HA -0.19 -0.01 0.36 -0.75 4.34 3.75 3hd5A1 ALA 167 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 3hd5A1 ALA 168 H -0.15 0.38 -0.47 -0.55 8.40 7.62 3hd5A1 ALA 168 HA -0.01 0.11 0.54 -0.75 4.34 4.22 3hd5A1 ALA 168 HB3 -0.12 -0.03 -0.03 -0.04 1.41 1.20 3hd5A1 HIS 169 H -0.34 0.51 -0.45 -0.55 8.41 7.58 3hd5A1 HIS 169 HA -0.05 0.00 0.32 -0.75 4.63 4.15 3hd5A1 HIS 169 HB2 -0.02 0.12 -0.17 -0.04 3.26 3.14 3hd5A1 HIS 169 HB3 -0.03 -0.13 0.14 -0.04 3.20 3.14 3hd5A1 HIS 169 HD2 -0.00 0.02 -0.05 -0.04 6.97 6.89 3hd5A1 HIS 169 HE1 -0.01 -0.11 0.02 -0.04 7.75 7.60 3hd5A1 ILE 170 H -0.17 0.46 -0.06 -0.55 8.25 7.93 3hd5A1 ILE 170 HA -0.07 0.09 0.53 -0.75 4.18 3.98 3hd5A1 ILE 170 HB -0.30 -0.04 0.05 -0.04 1.89 1.56 3hd5A1 ILE 170 HG12 -0.68 0.13 -0.13 -0.04 1.49 0.77 3hd5A1 ILE 170 HG13 -1.80 -0.09 -0.07 -0.04 1.21 -0.79 3hd5A1 ILE 170 HG23 -0.06 -0.04 -0.15 -0.04 0.93 0.64 3hd5A1 ILE 170 HD13 -0.21 0.03 -0.19 -0.04 0.88 0.47 3hd5A1 ASP 171 H 0.01 0.16 0.15 -0.55 8.40 8.17 3hd5A1 ASP 171 HA -0.04 0.22 0.86 -0.75 4.63 4.91 3hd5A1 ASP 171 HB2 -0.12 -0.06 0.14 -0.04 2.71 2.63 3hd5A1 ASP 171 HB3 -0.04 0.07 -0.10 -0.04 2.70 2.60 3hd5A1 GLY 172 H 0.12 0.25 0.02 -0.55 8.43 8.27 3hd5A1 GLY 172 HA2 0.04 0.05 0.40 -0.51 4.01 3.99 3hd5A1 GLY 172 HA3 0.01 0.04 0.28 -0.51 4.01 3.83 3hd5A1 THR 173 H 0.16 0.15 0.12 -0.55 8.28 8.16 3hd5A1 THR 173 HA 0.09 0.25 0.84 -0.75 4.39 4.81 3hd5A1 THR 173 HB 0.10 0.01 0.07 -0.04 4.32 4.46 3hd5A1 THR 173 HG23 0.08 0.01 -0.37 -0.04 1.22 0.90 3hd5A1 PRO 174 HA 0.02 0.22 0.51 -0.51 4.44 4.68 3hd5A1 PRO 174 HB2 -0.24 0.11 0.06 -0.04 2.28 2.17 3hd5A1 PRO 174 HB3 -0.00 -0.06 0.10 -0.04 2.02 2.02 3hd5A1 PRO 174 HG2 0.10 0.01 -0.01 -0.04 2.03 2.09 3hd5A1 PRO 174 HG3 0.07 0.09 -0.01 -0.04 2.03 2.14 3hd5A1 PRO 174 HD2 0.05 0.04 0.34 -0.04 3.68 4.07 3hd5A1 PRO 174 HD3 0.11 -0.06 -0.03 -0.04 3.65 3.63 3hd5A1 ALA 175 H -0.18 0.46 0.38 -0.55 8.40 8.52 3hd5A1 ALA 175 HA 0.07 0.13 0.88 -0.75 4.34 4.66 3hd5A1 ALA 175 HB3 0.07 0.05 0.04 -0.04 1.41 1.53 3hd5A1 PHE 176 H 0.31 1.01 0.47 -0.55 8.34 9.58 3hd5A1 PHE 176 HA 0.10 0.38 1.35 -0.75 4.62 5.70 3hd5A1 PHE 176 HB2 -0.01 0.04 0.08 -0.04 3.15 3.21 3hd5A1 PHE 176 HB3 -0.04 -0.03 -0.03 -0.04 3.06 2.92 3hd5A1 PHE 176 HD2 -0.09 0.06 -0.15 -0.04 7.28 7.06 3hd5A1 PHE 176 HE2 -0.13 -0.03 -0.12 -0.04 7.38 7.06 3hd5A1 PHE 176 HZ -0.12 0.02 -0.08 -0.04 7.32 7.09 3hd5A1 ALA 177 H 0.20 0.51 0.43 -0.55 8.40 8.99 3hd5A1 ALA 177 HA 0.20 0.50 0.98 -0.75 4.34 5.27 3hd5A1 ALA 177 HB3 0.27 -0.05 0.06 -0.04 1.41 1.66 3hd5A1 VAL 178 H 0.12 0.70 0.25 -0.55 8.24 8.76 3hd5A1 VAL 178 HA 0.09 0.27 1.22 -0.75 4.13 4.95 3hd5A1 VAL 178 HB 0.18 -0.04 0.08 -0.04 2.12 2.30 3hd5A1 VAL 178 HG13 0.10 -0.00 -0.11 -0.04 0.97 0.91 3hd5A1 VAL 178 HG23 0.07 0.04 -0.26 -0.04 0.95 0.76 3hd5A1 GLY 179 H 0.05 0.63 0.27 -0.55 8.43 8.82 3hd5A1 GLY 179 HA2 0.00 -0.03 0.43 -0.51 4.01 3.90 3hd5A1 GLY 179 HA3 -0.03 0.05 0.44 -0.51 4.01 3.96 3hd5A1 GLY 180 H 0.01 0.11 -0.57 -0.55 8.43 7.43 3hd5A1 GLY 180 HA2 0.01 0.05 0.21 -0.51 4.01 3.77 3hd5A1 GLY 180 HA3 -0.02 0.05 0.37 -0.51 4.01 3.90 3hd5A1 ARG 181 H -0.23 0.28 -0.59 -0.55 8.46 7.37 3hd5A1 ARG 181 HA -0.19 0.23 0.96 -0.75 4.34 4.59 3hd5A1 ARG 181 HB2 -1.00 0.03 0.09 -0.04 1.90 0.98 3hd5A1 ARG 181 HB3 -1.04 -0.07 0.03 -0.04 1.80 0.68 3hd5A1 ARG 181 HG2 -0.18 -0.00 0.05 -0.04 1.67 1.50 3hd5A1 ARG 181 HG3 -0.20 0.15 0.01 -0.04 1.67 1.59 3hd5A1 ARG 181 HD2 -0.23 -0.01 0.03 -0.04 3.22 2.97 3hd5A1 ARG 181 HD3 -0.19 -0.04 0.02 -0.04 3.22 2.97 3hd5A1 TYR 182 H -0.19 0.36 0.16 -0.55 8.29 8.07 3hd5A1 TYR 182 HA 0.13 0.44 1.08 -0.75 4.56 5.45 3hd5A1 TYR 182 HB2 -0.06 -0.05 0.09 -0.04 3.06 3.00 3hd5A1 TYR 182 HB3 0.02 0.06 0.10 -0.04 2.98 3.11 3hd5A1 TYR 182 HD2 0.03 0.07 -0.11 -0.04 7.15 7.10 3hd5A1 TYR 182 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.74 3hd5A1 THR 184 HA 0.15 -0.11 0.36 -0.75 4.39 4.04 3hd5A1 THR 184 HB 0.13 -0.06 0.09 -0.04 4.32 4.44 3hd5A1 THR 184 HG23 0.05 -0.01 -0.15 -0.04 1.22 1.07 3hd5A1 SER 185 H 0.10 0.22 0.20 -0.55 8.46 8.44 3hd5A1 SER 185 HA 0.25 0.21 0.65 -0.75 4.49 4.85 3hd5A1 SER 185 HB2 0.08 0.28 0.21 -0.04 3.95 4.48 3hd5A1 SER 185 HB3 0.09 0.14 -0.11 -0.04 3.93 4.01 3hd5A1 PRO 186 HA 0.02 0.15 0.46 -0.51 4.44 4.55 3hd5A1 PRO 186 HB2 -0.02 -0.02 0.09 -0.04 2.28 2.28 3hd5A1 PRO 186 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 3hd5A1 PRO 186 HG2 0.07 0.08 0.06 -0.04 2.03 2.20 3hd5A1 PRO 186 HG3 0.09 0.09 0.03 -0.04 2.03 2.20 3hd5A1 PRO 186 HD2 0.08 0.22 0.18 -0.04 3.68 4.12 3hd5A1 PRO 186 HD3 0.26 0.19 0.07 -0.04 3.65 4.13 3hd5A1 VAL 187 H -0.01 0.25 -0.15 -0.55 8.24 7.78 3hd5A1 VAL 187 HA -0.05 -0.08 0.38 -0.75 4.13 3.63 3hd5A1 VAL 187 HB -0.03 0.06 0.03 -0.04 2.12 2.15 3hd5A1 VAL 187 HG13 -0.05 0.01 -0.11 -0.04 0.97 0.78 3hd5A1 VAL 187 HG23 -0.09 0.01 0.02 -0.04 0.95 0.85 3hd5A1 LEU 188 H 0.02 0.14 -0.24 -0.55 8.37 7.74 3hd5A1 LEU 188 HA -0.01 0.06 0.46 -0.75 4.35 4.11 3hd5A1 LEU 188 HB2 0.05 0.04 0.01 -0.04 1.64 1.69 3hd5A1 LEU 188 HB3 0.02 -0.02 -0.19 -0.04 1.64 1.40 3hd5A1 LEU 188 HG 0.01 -0.11 -0.04 -0.04 1.64 1.46 3hd5A1 LEU 188 HD13 0.05 0.02 -0.08 -0.04 0.93 0.88 3hd5A1 LEU 188 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 3hd5A1 ALA 189 H 0.02 0.35 -0.34 -0.55 8.40 7.89 3hd5A1 ALA 189 HA 0.03 0.08 0.61 -0.75 4.34 4.31 3hd5A1 ALA 189 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 3hd5A1 GLY 190 H 0.00 0.24 -0.46 -0.55 8.43 7.66 3hd5A1 GLY 190 HA2 -0.01 -0.01 0.27 -0.51 4.01 3.75 3hd5A1 GLY 190 HA3 0.16 0.22 0.69 -0.51 4.01 4.57 3hd5A1 ASN 191 H -0.01 0.54 0.09 -0.55 8.53 8.60 3hd5A1 ASN 191 HA 0.01 0.13 0.30 -0.75 4.76 4.44 3hd5A1 ASN 191 HB2 -0.02 0.07 -0.18 -0.04 2.88 2.71 3hd5A1 ASN 191 HB3 -0.05 -0.08 -0.17 -0.04 2.79 2.45 3hd5A1 ASN 191 HD21 -0.04 0.05 -0.06 -0.04 7.03 6.93 3hd5A1 ASN 191 HD22 -0.08 -0.05 -0.15 -0.04 7.74 7.42 3hd5A1 ASP 192 H -0.10 0.16 -0.26 -0.55 8.40 7.66 3hd5A1 ASP 192 HA -0.06 0.03 0.49 -0.75 4.63 4.33 3hd5A1 ASP 192 HB2 -0.21 0.12 0.03 -0.04 2.71 2.61 3hd5A1 ASP 192 HB3 -0.14 -0.10 0.09 -0.04 2.70 2.51 3hd5A1 TYR 193 H -0.01 0.60 -0.34 -0.55 8.29 7.99 3hd5A1 TYR 193 HA -0.01 -0.01 0.44 -0.75 4.56 4.23 3hd5A1 TYR 193 HB2 -0.01 0.26 0.12 -0.04 3.06 3.38 3hd5A1 TYR 193 HB3 -0.01 0.00 0.03 -0.04 2.98 2.96 3hd5A1 TYR 193 HD2 -0.01 0.03 0.06 -0.04 7.15 7.19 3hd5A1 TYR 193 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 3hd5A1 ALA 194 H 0.06 0.38 -0.29 -0.55 8.40 8.01 3hd5A1 ALA 194 HA 0.05 0.16 0.71 -0.75 4.34 4.51 3hd5A1 ALA 194 HB3 0.03 0.03 0.07 -0.04 1.41 1.49 3hd5A1 GLY 195 H 0.01 0.08 -0.35 -0.55 8.43 7.62 3hd5A1 GLY 195 HA2 0.01 0.28 0.88 -0.51 4.01 4.67 3hd5A1 GLY 195 HA3 0.00 -0.05 0.39 -0.51 4.01 3.84 3hd5A1 ALA 196 H -0.01 0.14 0.17 -0.55 8.40 8.15 3hd5A1 ALA 196 HA -0.00 0.06 0.38 -0.75 4.34 4.02 3hd5A1 ALA 196 HB3 -0.03 0.02 0.12 -0.04 1.41 1.49 3hd5A1 LEU 197 H -0.04 0.35 -0.05 -0.55 8.37 8.09 3hd5A1 LEU 197 HA -0.00 0.02 0.42 -0.75 4.35 4.03 3hd5A1 LEU 197 HB2 -0.03 0.13 -0.02 -0.04 1.64 1.67 3hd5A1 LEU 197 HB3 0.07 0.03 0.00 -0.04 1.64 1.70 3hd5A1 LEU 197 HG -0.16 -0.07 -0.05 -0.04 1.64 1.31 3hd5A1 LEU 197 HD13 -0.44 0.01 -0.08 -0.04 0.93 0.37 3hd5A1 LEU 197 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.77 3hd5A1 LYS 198 H 0.03 0.28 -0.44 -0.55 8.42 7.74 3hd5A1 LYS 198 HA 0.05 0.04 0.48 -0.75 4.32 4.13 3hd5A1 LYS 198 HB2 0.05 0.27 0.03 -0.04 1.87 2.18 3hd5A1 LYS 198 HB3 0.03 0.19 -0.14 -0.04 1.79 1.84 3hd5A1 LYS 198 HG2 0.02 -0.06 -0.23 -0.04 1.46 1.15 3hd5A1 LYS 198 HG3 0.03 -0.07 0.05 -0.04 1.46 1.43 3hd5A1 LYS 198 HD2 0.02 0.17 0.01 -0.04 1.69 1.86 3hd5A1 LYS 198 HD3 0.02 -0.07 -0.00 -0.04 1.68 1.58 3hd5A1 LYS 198 HE2 0.02 -0.06 0.04 -0.04 2.99 2.96 3hd5A1 LYS 198 HE3 0.04 0.14 0.15 -0.04 2.99 3.27 3hd5A1 VAL 199 H 0.02 0.47 -0.12 -0.55 8.24 8.06 3hd5A1 VAL 199 HA 0.01 0.04 0.43 -0.75 4.13 3.85 3hd5A1 VAL 199 HB 0.01 0.07 0.12 -0.04 2.12 2.27 3hd5A1 VAL 199 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 3hd5A1 VAL 199 HG23 0.01 0.03 -0.05 -0.04 0.95 0.89 3hd5A1 VAL 200 H 0.01 0.61 -0.11 -0.55 8.24 8.20 3hd5A1 VAL 200 HA 0.01 0.01 0.44 -0.75 4.13 3.83 3hd5A1 VAL 200 HB 0.01 0.13 0.18 -0.04 2.12 2.39 3hd5A1 VAL 200 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.80 3hd5A1 VAL 200 HG23 -0.00 0.04 -0.01 -0.04 0.95 0.94 3hd5A1 ASP 201 H 0.02 0.52 -0.14 -0.55 8.40 8.26 3hd5A1 ASP 201 HA 0.02 0.01 0.42 -0.75 4.63 4.32 3hd5A1 ASP 201 HB2 0.02 0.16 0.16 -0.04 2.71 3.01 3hd5A1 ASP 201 HB3 0.02 -0.05 0.05 -0.04 2.70 2.68 3hd5A1 GLN 202 H 0.01 0.41 -0.29 -0.55 8.47 8.06 3hd5A1 GLN 202 HA 0.01 0.03 0.51 -0.75 4.36 4.15 3hd5A1 GLN 202 HB2 0.01 0.10 0.17 -0.04 2.15 2.39 3hd5A1 GLN 202 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 3hd5A1 GLN 202 HG2 0.01 -0.05 0.04 -0.04 2.40 2.35 3hd5A1 GLN 202 HG3 0.01 0.14 0.06 -0.04 2.39 2.56 3hd5A1 GLN 202 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 3hd5A1 GLN 202 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.63 3hd5A1 LEU 203 H 0.01 0.59 -0.12 -0.55 8.37 8.30 3hd5A1 LEU 203 HA 0.01 0.00 0.50 -0.75 4.35 4.11 3hd5A1 LEU 203 HB2 0.00 0.10 0.18 -0.04 1.64 1.88 3hd5A1 LEU 203 HB3 0.00 -0.07 0.04 -0.04 1.64 1.57 3hd5A1 LEU 203 HG 0.01 0.31 0.07 -0.04 1.64 1.99 3hd5A1 LEU 203 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 3hd5A1 LEU 203 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 3hd5A1 ILE 204 H 0.01 0.51 -0.22 -0.55 8.25 7.99 3hd5A1 ILE 204 HA 0.00 0.01 0.43 -0.75 4.18 3.87 3hd5A1 ILE 204 HB 0.01 0.17 0.17 -0.04 1.89 2.20 3hd5A1 ILE 204 HG12 0.00 -0.06 0.02 -0.04 1.49 1.42 3hd5A1 ILE 204 HG13 0.01 0.16 0.07 -0.04 1.21 1.41 3hd5A1 ILE 204 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 3hd5A1 ILE 204 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 3hd5A1 VAL 205 H 0.01 0.37 -0.21 -0.55 8.24 7.86 3hd5A1 VAL 205 HA 0.00 0.02 0.38 -0.75 4.13 3.79 3hd5A1 VAL 205 HB 0.00 0.15 0.16 -0.04 2.12 2.39 3hd5A1 VAL 205 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 3hd5A1 VAL 205 HG23 0.00 0.07 0.09 -0.04 0.95 1.07 3hd5A1 GLN 206 H 0.00 0.46 -0.14 -0.55 8.47 8.24 3hd5A1 GLN 206 HA 0.00 0.03 0.43 -0.75 4.36 4.07 3hd5A1 GLN 206 HB2 0.00 0.08 0.15 -0.04 2.15 2.34 3hd5A1 GLN 206 HB3 0.00 0.06 0.09 -0.04 2.02 2.14 3hd5A1 GLN 206 HG2 0.00 0.02 0.01 -0.04 2.40 2.39 3hd5A1 GLN 206 HG3 0.00 -0.03 0.06 -0.04 2.39 2.38 3hd5A1 GLN 206 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.88 3hd5A1 GLN 206 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 3hd5A1 SER 207 H 0.00 0.53 -0.20 -0.55 8.46 8.24 3hd5A1 SER 207 HA 0.00 0.07 0.53 -0.75 4.49 4.33 3hd5A1 SER 207 HB2 0.00 -0.07 0.10 -0.04 3.95 3.94 3hd5A1 SER 207 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 3hd5A1 ARG 208 H 0.00 0.32 -0.51 -0.55 8.46 7.72 3hd5A1 ARG 208 HA 0.00 0.02 0.53 -0.75 4.34 4.13 3hd5A1 ARG 208 HB2 0.00 0.11 0.12 -0.04 1.90 2.10 3hd5A1 ARG 208 HB3 0.00 0.17 0.10 -0.04 1.80 2.03 3hd5A1 ARG 208 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 3hd5A1 ARG 208 HG3 0.00 -0.04 0.11 -0.04 1.67 1.70 3hd5A1 ARG 208 HD2 0.00 -0.06 0.01 -0.04 3.22 3.13 3hd5A1 ARG 208 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17 3hd5A1 GLU 209 H 0.00 0.29 -0.52 -0.55 8.60 7.82 3hd5A1 GLU 209 HA 0.00 0.09 0.47 -0.75 4.29 4.09 3hd5A1 GLU 209 HB2 0.00 0.23 0.17 -0.04 2.09 2.44 3hd5A1 GLU 209 HB3 0.00 -0.08 0.07 -0.04 1.99 1.94 3hd5A1 GLU 209 HG2 0.00 -0.05 -0.03 -0.04 2.34 2.22 3hd5A1 GLU 209 HG3 0.00 0.21 -0.03 -0.04 2.34 2.49