============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 5 0.900 -3.507 41.523 89.898 -99.200 -91.000 PHE 18 1.000 8.611 40.647 79.988 -99.200 -91.000 TRP 35 1.040 8.877 12.353 62.409 -99.200 -91.000 TRP6 35 1.020 11.001 11.830 61.540 -99.200 -91.000 TYR 56 0.840 21.536 16.431 65.961 -99.200 -91.000 PHE 81 1.000 9.785 17.789 64.110 -99.200 -91.000 HIS 92 0.900 32.639 7.482 66.851 -99.200 -91.000 TRP 97 1.040 40.771 6.196 65.922 -99.200 -91.000 TRP6 97 1.020 40.530 7.107 68.085 -99.200 -91.000 PHE 100 1.000 27.197 9.334 61.107 -99.200 -91.000 HIS 101 0.900 28.097 16.100 56.442 -99.200 -91.000 TRP 112 1.040 26.158 7.838 54.492 -99.200 -91.000 TRP6 112 1.020 26.481 7.277 56.776 -99.200 -91.000 PHE 113 1.000 26.246 15.121 51.876 -99.200 -91.000 TYR 128 0.840 17.699 20.235 62.778 -99.200 -91.000 HIS 132 0.900 22.769 30.244 61.364 -99.200 -91.000 HIS 133 0.900 16.913 33.312 56.635 -99.200 -91.000 HIS 134 0.900 23.593 27.553 56.609 -99.200 -91.000 HIS 135 0.900 21.782 36.522 55.891 -99.200 -91.000 HIS 136 0.900 28.666 35.570 49.745 -99.200 -91.000 HIS 137 0.900 26.264 28.235 48.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hg0A1 GLY 33 HA2 0.05 -0.01 0.23 -0.51 4.01 3.77 3hg0A1 GLY 33 HA3 0.04 -0.04 0.16 -0.51 4.01 3.65 3hg0A1 ASN 34 H 0.02 0.12 -0.01 -0.55 8.53 8.12 3hg0A1 ASN 34 HA 0.02 0.21 0.74 -0.75 4.76 4.98 3hg0A1 ASN 34 HB2 0.01 -0.02 -0.05 -0.04 2.88 2.79 3hg0A1 ASN 34 HB3 0.00 -0.03 0.16 -0.04 2.79 2.88 3hg0A1 ASN 34 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.00 3hg0A1 ASN 34 HD22 -0.01 -0.02 0.12 -0.04 7.74 7.80 3hg0A1 VAL 35 H 0.01 0.28 -0.07 -0.55 8.24 7.91 3hg0A1 VAL 35 HA -0.08 0.17 0.88 -0.75 4.13 4.35 3hg0A1 VAL 35 HB -0.16 0.00 0.09 -0.04 2.12 2.01 3hg0A1 VAL 35 HG13 -0.04 -0.00 -0.11 -0.04 0.97 0.78 3hg0A1 VAL 35 HG23 -0.48 0.02 -0.31 -0.04 0.95 0.14 3hg0A1 VAL 36 H -0.15 0.15 0.13 -0.55 8.24 7.83 3hg0A1 VAL 36 HA -0.04 0.16 0.74 -0.75 4.13 4.23 3hg0A1 VAL 36 HB -0.04 -0.04 0.08 -0.04 2.12 2.07 3hg0A1 VAL 36 HG13 0.03 0.03 -0.10 -0.04 0.97 0.88 3hg0A1 VAL 36 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.79 3hg0A1 HIS 37 H 0.13 0.22 0.15 -0.55 8.41 8.37 3hg0A1 HIS 37 HA 0.01 0.18 0.90 -0.75 4.63 4.97 3hg0A1 HIS 37 HB2 0.01 0.24 0.07 -0.04 3.26 3.54 3hg0A1 HIS 37 HB3 0.01 -0.13 0.13 -0.04 3.20 3.17 3hg0A1 HIS 37 HD2 0.01 -0.04 -0.06 -0.04 6.97 6.84 3hg0A1 HIS 37 HE1 0.01 0.07 -0.07 -0.04 7.75 7.71 3hg0A1 LYS 38 H 0.12 0.13 0.15 -0.55 8.42 8.26 3hg0A1 LYS 38 HA 0.05 0.15 0.41 -0.75 4.32 4.18 3hg0A1 LYS 38 HB2 0.04 -0.01 0.06 -0.04 1.87 1.92 3hg0A1 LYS 38 HB3 0.03 0.01 0.16 -0.04 1.79 1.95 3hg0A1 LYS 38 HG2 0.04 0.03 -0.09 -0.04 1.46 1.39 3hg0A1 LYS 38 HG3 0.04 -0.00 0.06 -0.04 1.46 1.51 3hg0A1 LYS 38 HD2 0.02 0.00 0.03 -0.04 1.69 1.71 3hg0A1 LYS 38 HD3 0.02 0.01 -0.01 -0.04 1.68 1.67 3hg0A1 LYS 38 HE2 0.03 -0.01 0.02 -0.04 2.99 2.98 3hg0A1 LYS 38 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 3hg0A1 THR 39 H 0.09 0.09 -0.31 -0.55 8.28 7.60 3hg0A1 THR 39 HA 0.03 0.17 0.59 -0.75 4.39 4.42 3hg0A1 THR 39 HB 0.00 -0.05 0.09 -0.04 4.32 4.32 3hg0A1 THR 39 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.07 3hg0A1 GLY 40 H 0.01 0.06 0.04 -0.55 8.43 7.99 3hg0A1 GLY 40 HA2 0.00 -0.06 0.37 -0.51 4.01 3.81 3hg0A1 GLY 40 HA3 0.00 0.18 0.41 -0.51 4.01 4.09 3hg0A1 ASP 41 H 0.01 0.07 0.14 -0.55 8.40 8.07 3hg0A1 ASP 41 HA 0.02 0.08 0.63 -0.75 4.63 4.60 3hg0A1 ASP 41 HB2 0.01 -0.01 0.14 -0.04 2.71 2.81 3hg0A1 ASP 41 HB3 0.01 0.04 0.02 -0.04 2.70 2.74 3hg0A1 GLU 42 H 0.03 0.24 0.21 -0.55 8.60 8.53 3hg0A1 GLU 42 HA 0.03 0.14 0.83 -0.75 4.29 4.54 3hg0A1 GLU 42 HB2 0.05 0.02 -0.06 -0.04 2.09 2.06 3hg0A1 GLU 42 HB3 0.05 0.03 -0.05 -0.04 1.99 1.98 3hg0A1 GLU 42 HG2 0.07 0.04 -0.04 -0.04 2.34 2.36 3hg0A1 GLU 42 HG3 0.06 0.04 -0.64 -0.04 2.34 1.76 3hg0A1 THR 43 H 0.03 0.23 0.16 -0.55 8.28 8.15 3hg0A1 THR 43 HA 0.02 0.18 0.95 -0.75 4.39 4.80 3hg0A1 THR 43 HB 0.02 0.00 0.08 -0.04 4.32 4.38 3hg0A1 THR 43 HG23 0.02 0.00 -0.12 -0.04 1.22 1.08 3hg0A1 ILE 44 H 0.02 0.22 0.06 -0.55 8.25 8.00 3hg0A1 ILE 44 HA 0.02 0.16 0.80 -0.75 4.18 4.40 3hg0A1 ILE 44 HB 0.04 -0.00 0.12 -0.04 1.89 2.01 3hg0A1 ILE 44 HG12 0.03 0.04 -0.52 -0.04 1.49 1.00 3hg0A1 ILE 44 HG13 0.04 0.00 -0.20 -0.04 1.21 1.01 3hg0A1 ILE 44 HG23 0.02 0.04 -0.11 -0.04 0.93 0.85 3hg0A1 ILE 44 HD13 0.05 0.01 -0.09 -0.04 0.88 0.80 3hg0A1 ALA 45 H 0.01 0.13 0.12 -0.55 8.40 8.11 3hg0A1 ALA 45 HA 0.01 0.13 0.68 -0.75 4.34 4.40 3hg0A1 ALA 45 HB3 0.01 -0.02 0.08 -0.04 1.41 1.43 3hg0A1 GLY 46 H 0.00 0.05 0.09 -0.55 8.43 8.03 3hg0A1 GLY 46 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.80 3hg0A1 GLY 46 HA3 -0.01 0.23 0.67 -0.51 4.01 4.39 3hg0A1 LYS 47 H -0.01 0.12 0.11 -0.55 8.42 8.08 3hg0A1 LYS 47 HA 0.00 0.12 0.72 -0.75 4.32 4.41 3hg0A1 LYS 47 HB2 -0.01 -0.04 0.15 -0.04 1.87 1.92 3hg0A1 LYS 47 HB3 -0.02 0.00 0.11 -0.04 1.79 1.84 3hg0A1 LYS 47 HG2 0.01 0.05 0.04 -0.04 1.46 1.51 3hg0A1 LYS 47 HG3 0.00 -0.02 0.01 -0.04 1.46 1.42 3hg0A1 LYS 47 HD2 -0.01 -0.01 -0.21 -0.04 1.69 1.42 3hg0A1 LYS 47 HD3 0.01 0.02 -0.07 -0.04 1.68 1.60 3hg0A1 LYS 47 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3hg0A1 LYS 47 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 3hg0A1 LYS 48 H 0.01 0.24 0.11 -0.55 8.42 8.23 3hg0A1 LYS 48 HA -0.13 0.15 0.90 -0.75 4.32 4.49 3hg0A1 LYS 48 HB2 0.03 -0.01 0.04 -0.04 1.87 1.89 3hg0A1 LYS 48 HB3 -0.35 -0.01 -0.07 -0.04 1.79 1.32 3hg0A1 LYS 48 HG2 -0.01 0.15 -0.30 -0.04 1.46 1.25 3hg0A1 LYS 48 HG3 -0.00 -0.00 -0.12 -0.04 1.46 1.29 3hg0A1 LYS 48 HD2 -0.13 -0.03 -0.08 -0.04 1.69 1.40 3hg0A1 LYS 48 HD3 -0.06 -0.00 -0.42 -0.04 1.68 1.16 3hg0A1 LYS 48 HE2 -0.02 -0.02 -0.11 -0.04 2.99 2.80 3hg0A1 LYS 48 HE3 -0.05 -0.05 -0.06 -0.04 2.99 2.79 3hg0A1 THR 49 H -0.19 0.23 0.10 -0.55 8.28 7.86 3hg0A1 THR 49 HA 0.01 0.17 0.86 -0.75 4.39 4.68 3hg0A1 THR 49 HB -0.07 -0.01 0.10 -0.04 4.32 4.30 3hg0A1 THR 49 HG23 -0.00 -0.00 -0.20 -0.04 1.22 0.97 3hg0A1 PHE 50 H 0.27 0.24 0.06 -0.55 8.34 8.35 3hg0A1 PHE 50 HA -0.00 0.10 0.88 -0.75 4.62 4.85 3hg0A1 PHE 50 HB2 -0.00 0.05 0.10 -0.04 3.15 3.26 3hg0A1 PHE 50 HB3 -0.00 -0.02 -0.09 -0.04 3.06 2.91 3hg0A1 PHE 50 HD2 -0.00 0.01 -0.08 -0.04 7.28 7.17 3hg0A1 PHE 50 HE2 -0.00 0.03 -0.09 -0.04 7.38 7.28 3hg0A1 PHE 50 HZ -0.00 0.02 -0.08 -0.04 7.32 7.21 3hg0A1 THR 51 H 0.04 0.18 0.11 -0.55 8.28 8.05 3hg0A1 THR 51 HA 0.04 0.13 0.52 -0.75 4.39 4.33 3hg0A1 THR 51 HB 0.02 0.01 0.10 -0.04 4.32 4.40 3hg0A1 THR 51 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 3hg0A1 GLY 52 H 0.12 -0.06 -0.26 -0.55 8.43 7.68 3hg0A1 GLY 52 HA2 0.04 0.19 0.69 -0.51 4.01 4.42 3hg0A1 GLY 52 HA3 0.06 -0.01 0.29 -0.51 4.01 3.84 3hg0A1 ASN 53 H 0.03 0.10 0.12 -0.55 8.53 8.24 3hg0A1 ASN 53 HA 0.00 0.20 0.86 -0.75 4.76 5.06 3hg0A1 ASN 53 HB2 0.00 -0.02 0.05 -0.04 2.88 2.87 3hg0A1 ASN 53 HB3 -0.01 0.04 0.02 -0.04 2.79 2.80 3hg0A1 ASN 53 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 3hg0A1 ASN 53 HD22 0.00 -0.01 0.00 -0.04 7.74 7.70 3hg0A1 VAL 54 H -0.05 0.25 0.15 -0.55 8.24 8.04 3hg0A1 VAL 54 HA -0.10 0.14 0.86 -0.75 4.13 4.28 3hg0A1 VAL 54 HB -0.17 0.00 0.07 -0.04 2.12 1.99 3hg0A1 VAL 54 HG13 -0.29 -0.00 -0.21 -0.04 0.97 0.43 3hg0A1 VAL 54 HG23 -0.41 0.02 -0.23 -0.04 0.95 0.29 3hg0A1 GLU 55 H -0.07 0.22 0.14 -0.55 8.60 8.35 3hg0A1 GLU 55 HA -0.05 0.20 0.91 -0.75 4.29 4.60 3hg0A1 GLU 55 HB2 -0.03 -0.02 0.01 -0.04 2.09 2.01 3hg0A1 GLU 55 HB3 -0.03 0.03 -0.05 -0.04 1.99 1.91 3hg0A1 GLU 55 HG2 -0.02 0.07 -0.18 -0.04 2.34 2.16 3hg0A1 GLU 55 HG3 -0.03 -0.06 -0.29 -0.04 2.34 1.93 3hg0A1 VAL 56 H -0.04 0.27 0.04 -0.55 8.24 7.96 3hg0A1 VAL 56 HA -0.04 0.12 0.89 -0.75 4.13 4.34 3hg0A1 VAL 56 HB -0.04 0.02 0.04 -0.04 2.12 2.11 3hg0A1 VAL 56 HG13 -0.03 0.02 -0.28 -0.04 0.97 0.64 3hg0A1 VAL 56 HG23 -0.07 0.00 -0.26 -0.04 0.95 0.58 3hg0A1 ASN 57 H -0.02 0.13 0.06 -0.55 8.53 8.15 3hg0A1 ASN 57 HA -0.01 0.16 0.58 -0.75 4.76 4.73 3hg0A1 ASN 57 HB2 -0.01 -0.02 0.06 -0.04 2.88 2.87 3hg0A1 ASN 57 HB3 -0.01 0.02 0.07 -0.04 2.79 2.83 3hg0A1 ASN 57 HD21 -0.01 0.00 -0.04 -0.04 7.03 6.94 3hg0A1 ASN 57 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 3hg0A1 GLY 58 H -0.01 -0.04 -0.09 -0.55 8.43 7.74 3hg0A1 GLY 58 HA2 -0.01 0.16 0.71 -0.51 4.01 4.36 3hg0A1 GLY 58 HA3 -0.01 -0.03 0.36 -0.51 4.01 3.82 3hg0A1 SER 59 H -0.00 0.06 0.10 -0.55 8.46 8.07 3hg0A1 SER 59 HA -0.01 0.19 0.69 -0.75 4.49 4.61 3hg0A1 SER 59 HB2 -0.00 0.04 -0.02 -0.04 3.95 3.93 3hg0A1 SER 59 HB3 -0.00 0.01 0.03 -0.04 3.93 3.93 3hg0A1 LEU 60 H -0.01 0.24 0.11 -0.55 8.37 8.17 3hg0A1 LEU 60 HA -0.01 0.15 0.76 -0.75 4.35 4.50 3hg0A1 LEU 60 HB2 -0.02 0.04 -0.06 -0.04 1.64 1.56 3hg0A1 LEU 60 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.68 3hg0A1 LEU 60 HG -0.01 -0.01 -0.33 -0.04 1.64 1.25 3hg0A1 LEU 60 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 3hg0A1 LEU 60 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.76 3hg0A1 THR 61 H -0.00 0.24 0.05 -0.55 8.28 8.02 3hg0A1 THR 61 HA 0.00 0.16 0.89 -0.75 4.39 4.70 3hg0A1 THR 61 HB 0.00 -0.01 0.09 -0.04 4.32 4.36 3hg0A1 THR 61 HG23 0.01 0.01 -0.19 -0.04 1.22 1.00 3hg0A1 LEU 62 H 0.01 0.19 0.14 -0.55 8.37 8.16 3hg0A1 LEU 62 HA 0.01 0.20 0.86 -0.75 4.35 4.66 3hg0A1 LEU 62 HB2 0.01 0.02 -0.01 -0.04 1.64 1.62 3hg0A1 LEU 62 HB3 0.01 0.02 0.14 -0.04 1.64 1.77 3hg0A1 LEU 62 HG 0.00 -0.04 -0.24 -0.04 1.64 1.33 3hg0A1 LEU 62 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 3hg0A1 LEU 62 HD23 0.00 0.06 -0.21 -0.04 0.89 0.70 3hg0A1 PRO 63 HA 0.01 0.04 0.57 -0.51 4.44 4.56 3hg0A1 PRO 63 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 3hg0A1 PRO 63 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 3hg0A1 PRO 63 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 3hg0A1 PRO 63 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 3hg0A1 PRO 63 HD2 0.01 0.06 0.24 -0.04 3.68 3.95 3hg0A1 PRO 63 HD3 0.01 0.16 0.22 -0.04 3.65 3.99 3hg0A1 THR 64 H 0.02 0.14 0.28 -0.55 8.28 8.18 3hg0A1 THR 64 HA 0.03 0.00 1.03 -0.75 4.39 4.70 3hg0A1 THR 64 HB 0.03 0.00 0.08 -0.04 4.32 4.40 3hg0A1 THR 64 HG23 0.07 -0.04 -0.19 -0.04 1.22 1.02 3hg0A1 LYS 65 H 0.11 0.50 0.33 -0.55 8.42 8.79 3hg0A1 LYS 65 HA 0.12 0.09 0.68 -0.75 4.32 4.45 3hg0A1 LYS 65 HB2 -0.01 0.00 -0.22 -0.04 1.87 1.60 3hg0A1 LYS 65 HB3 0.01 -0.00 -0.03 -0.04 1.79 1.72 3hg0A1 LYS 65 HG2 0.16 0.02 0.13 -0.04 1.46 1.73 3hg0A1 LYS 65 HG3 0.04 0.03 0.10 -0.04 1.46 1.59 3hg0A1 LYS 65 HD2 -0.09 -0.01 -0.05 -0.04 1.69 1.51 3hg0A1 LYS 65 HD3 -0.19 -0.01 -0.10 -0.04 1.68 1.34 3hg0A1 LYS 65 HE2 0.16 0.04 -0.00 -0.04 2.99 3.14 3hg0A1 LYS 65 HE3 0.07 0.00 0.03 -0.04 2.99 3.06 3hg0A1 SER 66 H 0.22 0.20 0.23 -0.55 8.46 8.57 3hg0A1 SER 66 HA 0.23 0.32 1.09 -0.75 4.49 5.38 3hg0A1 SER 66 HB2 0.11 -0.05 0.07 -0.04 3.95 4.05 3hg0A1 SER 66 HB3 0.08 0.04 0.09 -0.04 3.93 4.10 3hg0A1 TRP 67 H 0.09 0.60 0.41 -0.55 7.97 8.53 3hg0A1 TRP 67 HA -0.00 0.06 0.61 -0.75 4.62 4.54 3hg0A1 TRP 67 HB2 0.05 0.10 -0.12 -0.04 3.23 3.22 3hg0A1 TRP 67 HB3 -0.76 -0.03 -0.09 -0.04 3.23 2.31 3hg0A1 TRP 67 HD1 0.08 -0.00 0.07 -0.04 7.22 7.32 3hg0A1 TRP 67 HE1 0.03 -0.00 -0.02 -0.04 10.20 10.17 3hg0A1 TRP 67 HE3 -0.26 -0.07 -0.30 -0.04 7.59 6.93 3hg0A1 TRP 67 HZ2 0.01 0.05 -0.17 -0.04 7.44 7.29 3hg0A1 TRP 67 HZ3 -0.04 -0.02 -0.11 -0.04 7.13 6.92 3hg0A1 TRP 67 HH2 -0.01 0.01 -0.31 -0.04 7.19 6.83 3hg0A1 SER 68 H -1.20 0.29 0.21 -0.55 8.46 7.21 3hg0A1 SER 68 HA -0.65 0.38 1.06 -0.75 4.49 4.53 3hg0A1 SER 68 HB2 -0.25 -0.04 -0.24 -0.04 3.95 3.38 3hg0A1 SER 68 HB3 -0.38 -0.02 0.03 -0.04 3.93 3.52 3hg0A1 GLY 69 H -0.79 0.51 0.30 -0.55 8.43 7.90 3hg0A1 GLY 69 HA2 -0.38 0.05 0.25 -0.51 4.01 3.42 3hg0A1 GLY 69 HA3 -0.52 0.12 0.41 -0.51 4.01 3.51 3hg0A1 GLU 70 H -0.08 0.18 0.03 -0.55 8.60 8.19 3hg0A1 GLU 70 HA -0.02 0.15 0.59 -0.75 4.29 4.25 3hg0A1 GLU 70 HB2 -0.05 0.03 -0.03 -0.04 2.09 2.00 3hg0A1 GLU 70 HB3 -0.02 0.05 0.09 -0.04 1.99 2.06 3hg0A1 GLU 70 HG2 -0.02 -0.07 -0.26 -0.04 2.34 1.95 3hg0A1 GLU 70 HG3 -0.03 0.06 -0.28 -0.04 2.34 2.05 3hg0A1 LEU 71 H 0.07 0.39 0.30 -0.55 8.37 8.57 3hg0A1 LEU 71 HA 0.13 0.27 0.49 -0.75 4.35 4.49 3hg0A1 LEU 71 HB2 0.06 0.05 0.11 -0.04 1.64 1.81 3hg0A1 LEU 71 HB3 0.08 -0.01 0.08 -0.04 1.64 1.75 3hg0A1 LEU 71 HG 0.13 0.00 0.08 -0.04 1.64 1.82 3hg0A1 LEU 71 HD13 0.13 -0.01 -0.09 -0.04 0.93 0.91 3hg0A1 LEU 71 HD23 0.26 -0.00 -0.05 -0.04 0.89 1.06 3hg0A1 GLY 72 H -0.01 0.19 -0.20 -0.55 8.43 7.87 3hg0A1 GLY 72 HA2 -0.03 0.01 0.34 -0.51 4.01 3.82 3hg0A1 GLY 72 HA3 -0.04 0.09 0.51 -0.51 4.01 4.07 3hg0A1 GLY 73 H -0.08 0.21 0.11 -0.55 8.43 8.12 3hg0A1 GLY 73 HA2 -0.13 0.06 0.27 -0.51 4.01 3.70 3hg0A1 GLY 73 HA3 -0.20 0.17 0.22 -0.51 4.01 3.69 3hg0A1 GLY 74 H -0.07 0.01 -0.51 -0.55 8.43 7.31 3hg0A1 GLY 74 HA2 -0.06 0.00 0.26 -0.51 4.01 3.70 3hg0A1 GLY 74 HA3 -0.08 0.32 0.67 -0.51 4.01 4.40 3hg0A1 ILE 75 H -0.10 0.40 -0.31 -0.55 8.25 7.70 3hg0A1 ILE 75 HA -0.03 0.22 1.07 -0.75 4.18 4.69 3hg0A1 ILE 75 HB -0.02 -0.06 0.13 -0.04 1.89 1.90 3hg0A1 ILE 75 HG12 -0.16 0.02 -0.18 -0.04 1.49 1.13 3hg0A1 ILE 75 HG13 -0.22 0.03 -0.13 -0.04 1.21 0.86 3hg0A1 ILE 75 HG23 0.08 0.02 -0.21 -0.04 0.93 0.77 3hg0A1 ILE 75 HD13 -0.25 -0.01 -0.12 -0.04 0.88 0.47 3hg0A1 ILE 76 H 0.02 0.53 0.07 -0.55 8.25 8.32 3hg0A1 ILE 76 HA -0.00 0.13 0.77 -0.75 4.18 4.32 3hg0A1 ILE 76 HB -0.00 -0.07 -0.16 -0.04 1.89 1.61 3hg0A1 ILE 76 HG12 -0.06 -0.04 -0.29 -0.04 1.49 1.06 3hg0A1 ILE 76 HG13 -0.03 0.00 -0.31 -0.04 1.21 0.83 3hg0A1 ILE 76 HG23 -0.08 0.00 -0.30 -0.04 0.93 0.51 3hg0A1 ILE 76 HD13 -0.04 -0.00 -0.09 -0.04 0.88 0.71 3hg0A1 LEU 77 H 0.04 0.52 0.34 -0.55 8.37 8.72 3hg0A1 LEU 77 HA 0.14 0.28 1.05 -0.75 4.35 5.07 3hg0A1 LEU 77 HB2 0.18 -0.03 -0.04 -0.04 1.64 1.72 3hg0A1 LEU 77 HB3 0.34 -0.01 0.10 -0.04 1.64 2.03 3hg0A1 LEU 77 HG 0.27 0.02 -0.31 -0.04 1.64 1.58 3hg0A1 LEU 77 HD13 0.20 0.02 -0.12 -0.04 0.93 0.99 3hg0A1 LEU 77 HD23 0.18 -0.00 -0.13 -0.04 0.89 0.90 3hg0A1 SER 78 H 0.13 0.59 0.32 -0.55 8.46 8.96 3hg0A1 SER 78 HA -0.02 0.24 1.24 -0.75 4.49 5.19 3hg0A1 SER 78 HB2 0.05 -0.00 0.14 -0.04 3.95 4.09 3hg0A1 SER 78 HB3 0.00 0.02 0.02 -0.04 3.93 3.92 3hg0A1 LEU 79 H 0.07 0.72 0.45 -0.55 8.37 9.06 3hg0A1 LEU 79 HA 0.12 0.33 1.08 -0.75 4.35 5.13 3hg0A1 LEU 79 HB2 -0.35 -0.05 0.04 -0.04 1.64 1.24 3hg0A1 LEU 79 HB3 -0.13 0.02 -0.07 -0.04 1.64 1.42 3hg0A1 LEU 79 HG 0.29 -0.03 -0.31 -0.04 1.64 1.54 3hg0A1 LEU 79 HD13 -0.14 0.01 -0.15 -0.04 0.93 0.60 3hg0A1 LEU 79 HD23 0.28 0.04 -0.23 -0.04 0.89 0.94 3hg0A1 ARG 80 H 0.09 0.73 0.39 -0.55 8.46 9.12 3hg0A1 ARG 80 HA 0.21 0.22 0.89 -0.75 4.34 4.90 3hg0A1 ARG 80 HB2 0.07 -0.00 -0.07 -0.04 1.90 1.85 3hg0A1 ARG 80 HB3 0.06 -0.04 0.14 -0.04 1.80 1.92 3hg0A1 ARG 80 HG2 0.09 0.04 -0.16 -0.04 1.67 1.59 3hg0A1 ARG 80 HG3 0.11 -0.02 -0.04 -0.04 1.67 1.67 3hg0A1 ARG 80 HD2 0.05 -0.03 -0.07 -0.04 3.22 3.13 3hg0A1 ARG 80 HD3 0.04 -0.00 -0.05 -0.04 3.22 3.17 3hg0A1 LYS 81 H 0.32 0.80 0.39 -0.55 8.42 9.37 3hg0A1 LYS 81 HA 0.10 0.21 1.02 -0.75 4.32 4.89 3hg0A1 LYS 81 HB2 0.18 0.00 -0.04 -0.04 1.87 1.97 3hg0A1 LYS 81 HB3 0.03 -0.07 0.11 -0.04 1.79 1.82 3hg0A1 LYS 81 HG2 -0.03 -0.13 -0.34 -0.04 1.46 0.92 3hg0A1 LYS 81 HG3 0.00 0.10 -0.16 -0.04 1.46 1.37 3hg0A1 LYS 81 HD2 -0.06 0.09 -0.07 -0.04 1.69 1.61 3hg0A1 LYS 81 HD3 -0.12 0.01 -0.10 -0.04 1.68 1.43 3hg0A1 LYS 81 HE2 -0.39 -0.09 -0.13 -0.04 2.99 2.34 3hg0A1 LYS 81 HE3 -0.13 -0.11 -0.10 -0.04 2.99 2.61 3hg0A1 LYS 82 H 0.02 0.71 0.25 -0.55 8.42 8.85 3hg0A1 LYS 82 HA 0.01 0.25 0.90 -0.75 4.32 4.73 3hg0A1 LYS 82 HB2 0.02 -0.03 -0.12 -0.04 1.87 1.71 3hg0A1 LYS 82 HB3 0.01 -0.06 0.13 -0.04 1.79 1.83 3hg0A1 LYS 82 HG2 0.01 0.06 0.00 -0.04 1.46 1.49 3hg0A1 LYS 82 HG3 0.02 0.00 -0.04 -0.04 1.46 1.40 3hg0A1 LYS 82 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 3hg0A1 LYS 82 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 3hg0A1 LYS 82 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 3hg0A1 LYS 82 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 3hg0A1 GLY 83 H -0.00 0.24 0.13 -0.55 8.43 8.25 3hg0A1 GLY 83 HA2 -0.00 0.05 0.37 -0.51 4.01 3.91 3hg0A1 GLY 83 HA3 0.00 0.02 0.69 -0.51 4.01 4.22 3hg0A1 THR 84 H 0.01 0.13 0.20 -0.55 8.28 8.07 3hg0A1 THR 84 HA 0.01 0.22 0.60 -0.75 4.39 4.46 3hg0A1 THR 84 HB 0.04 -0.20 0.21 -0.04 4.32 4.34 3hg0A1 THR 84 HG23 0.03 0.02 0.01 -0.04 1.22 1.24 3hg0A1 THR 85 H 0.00 0.39 -0.24 -0.55 8.28 7.88 3hg0A1 THR 85 HA -0.01 0.14 1.01 -0.75 4.39 4.77 3hg0A1 THR 85 HB -0.00 0.10 0.12 -0.04 4.32 4.49 3hg0A1 THR 85 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.01 3hg0A1 VAL 86 H -0.19 0.65 0.32 -0.55 8.24 8.47 3hg0A1 VAL 86 HA -0.03 0.18 1.01 -0.75 4.13 4.54 3hg0A1 VAL 86 HB -1.15 -0.01 0.08 -0.04 2.12 1.00 3hg0A1 VAL 86 HG13 0.02 -0.02 -0.29 -0.04 0.97 0.65 3hg0A1 VAL 86 HG23 -0.05 0.03 -0.22 -0.04 0.95 0.66 3hg0A1 GLU 87 H 0.01 0.75 0.40 -0.55 8.60 9.21 3hg0A1 GLU 87 HA -0.06 0.17 1.00 -0.75 4.29 4.65 3hg0A1 GLU 87 HB2 0.01 -0.01 0.27 -0.04 2.09 2.32 3hg0A1 GLU 87 HB3 -0.03 0.03 0.09 -0.04 1.99 2.04 3hg0A1 GLU 87 HG2 -0.03 0.01 0.02 -0.04 2.34 2.30 3hg0A1 GLU 87 HG3 -0.01 -0.05 -0.03 -0.04 2.34 2.21 3hg0A1 TYR 88 H -0.28 0.63 0.41 -0.55 8.29 8.50 3hg0A1 TYR 88 HA 0.08 0.38 1.20 -0.75 4.56 5.47 3hg0A1 TYR 88 HB2 0.19 -0.02 -0.03 -0.04 3.06 3.16 3hg0A1 TYR 88 HB3 0.23 -0.01 -0.21 -0.04 2.98 2.96 3hg0A1 TYR 88 HD2 0.20 0.03 -0.37 -0.04 7.15 6.98 3hg0A1 TYR 88 HE2 0.13 0.12 -0.32 -0.04 6.85 6.74 3hg0A1 SER 89 H 0.25 0.44 0.34 -0.55 8.46 8.94 3hg0A1 SER 89 HA 0.14 0.22 0.89 -0.75 4.49 4.99 3hg0A1 SER 89 HB2 0.02 0.04 -0.05 -0.04 3.95 3.93 3hg0A1 SER 89 HB3 0.07 -0.05 0.08 -0.04 3.93 3.98 3hg0A1 ILE 90 H 0.26 0.69 0.28 -0.55 8.25 8.93 3hg0A1 ILE 90 HA 0.20 0.16 0.82 -0.75 4.18 4.60 3hg0A1 ILE 90 HB 0.28 -0.11 -0.16 -0.04 1.89 1.86 3hg0A1 ILE 90 HG12 0.25 -0.02 -0.13 -0.04 1.49 1.55 3hg0A1 ILE 90 HG13 0.32 -0.05 -0.14 -0.04 1.21 1.29 3hg0A1 ILE 90 HG23 0.34 0.03 -0.31 -0.04 0.93 0.95 3hg0A1 ILE 90 HD13 0.25 -0.01 -0.27 -0.04 0.88 0.81 3hg0A1 GLY 91 H 0.11 0.67 0.39 -0.55 8.43 9.06 3hg0A1 GLY 91 HA2 0.08 0.25 0.87 -0.51 4.01 4.70 3hg0A1 GLY 91 HA3 0.05 -0.08 0.28 -0.51 4.01 3.76 3hg0A1 GLY 92 H 0.02 0.11 0.21 -0.55 8.43 8.22 3hg0A1 GLY 92 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.86 3hg0A1 GLY 92 HA3 -0.01 0.10 0.89 -0.51 4.01 4.49 3hg0A1 GLU 93 H -0.04 0.59 0.17 -0.55 8.60 8.77 3hg0A1 GLU 93 HA -0.03 0.15 0.79 -0.75 4.29 4.45 3hg0A1 GLU 93 HB2 -0.02 0.01 -0.30 -0.04 2.09 1.74 3hg0A1 GLU 93 HB3 -0.04 -0.06 0.02 -0.04 1.99 1.86 3hg0A1 GLU 93 HG2 -0.03 -0.06 -0.07 -0.04 2.34 2.14 3hg0A1 GLU 93 HG3 -0.04 0.14 -0.21 -0.04 2.34 2.18 3hg0A1 ILE 94 H -0.09 0.68 0.16 -0.55 8.25 8.45 3hg0A1 ILE 94 HA -0.17 0.25 0.51 -0.75 4.18 4.02 3hg0A1 ILE 94 HB -0.16 -0.12 -0.27 -0.04 1.89 1.30 3hg0A1 ILE 94 HG12 -0.37 0.02 -0.13 -0.04 1.49 0.97 3hg0A1 ILE 94 HG13 -0.20 0.02 -0.13 -0.04 1.21 0.86 3hg0A1 ILE 94 HG23 -0.26 -0.01 -0.25 -0.04 0.93 0.37 3hg0A1 ILE 94 HD13 -0.45 0.01 -0.17 -0.04 0.88 0.23 3hg0A1 SER 95 H -0.12 0.36 0.24 -0.55 8.46 8.39 3hg0A1 SER 95 HA -0.07 0.24 0.95 -0.75 4.49 4.85 3hg0A1 SER 95 HB2 -0.05 -0.05 0.14 -0.04 3.95 3.94 3hg0A1 SER 95 HB3 -0.06 0.00 -0.11 -0.04 3.93 3.72 3hg0A1 SER 96 H -0.13 0.28 0.14 -0.55 8.46 8.20 3hg0A1 SER 96 HA -0.08 0.17 0.62 -0.75 4.49 4.45 3hg0A1 SER 96 HB2 -0.07 0.00 0.14 -0.04 3.95 3.98 3hg0A1 SER 96 HB3 -0.07 0.06 -0.21 -0.04 3.93 3.68 3hg0A1 SER 97 H -0.08 0.10 0.16 -0.55 8.46 8.09 3hg0A1 SER 97 HA -0.12 0.21 0.49 -0.75 4.49 4.31 3hg0A1 SER 97 HB2 -0.07 -0.03 0.09 -0.04 3.95 3.90 3hg0A1 SER 97 HB3 -0.07 0.02 -0.05 -0.04 3.93 3.78 3hg0A1 ILE 98 H -0.22 0.81 0.44 -0.55 8.25 8.73 3hg0A1 ILE 98 HA -0.21 0.09 0.86 -0.75 4.18 4.17 3hg0A1 ILE 98 HB -0.69 -0.03 0.17 -0.04 1.89 1.30 3hg0A1 ILE 98 HG12 -0.33 -0.06 -0.14 -0.04 1.49 0.92 3hg0A1 ILE 98 HG13 -0.35 0.18 -0.17 -0.04 1.21 0.83 3hg0A1 ILE 98 HG23 -0.73 0.03 -0.14 -0.04 0.93 0.05 3hg0A1 ILE 98 HD13 -0.71 -0.01 -0.07 -0.04 0.88 0.05 3hg0A1 LEU 99 H -0.09 0.14 0.08 -0.55 8.37 7.95 3hg0A1 LEU 99 HA -0.02 -0.00 0.48 -0.75 4.35 4.05 3hg0A1 LEU 99 HB2 -0.03 -0.01 0.07 -0.04 1.64 1.62 3hg0A1 LEU 99 HB3 0.00 0.14 -0.03 -0.04 1.64 1.71 3hg0A1 LEU 99 HG -0.04 -0.02 -0.02 -0.04 1.64 1.52 3hg0A1 LEU 99 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.88 3hg0A1 LEU 99 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.83 3hg0A1 ALA 100 H 0.06 -0.00 0.13 -0.55 8.40 8.04 3hg0A1 ALA 100 HA 0.24 0.25 0.16 -0.75 4.34 4.24 3hg0A1 ALA 100 HB3 0.08 -0.05 0.10 -0.04 1.41 1.50 3hg0A1 ASN 101 H 0.04 0.34 0.18 -0.55 8.53 8.53 3hg0A1 ASN 101 HA -0.47 0.10 0.42 -0.75 4.76 4.05 3hg0A1 ASN 101 HB2 0.01 0.12 -0.32 -0.04 2.88 2.64 3hg0A1 ASN 101 HB3 0.00 -0.06 0.12 -0.04 2.79 2.81 3hg0A1 ASN 101 HD21 0.10 -0.01 -0.06 -0.04 7.03 7.01 3hg0A1 ASN 101 HD22 0.08 -0.01 -0.11 -0.04 7.74 7.65 3hg0A1 SER 102 H 0.05 0.25 -0.19 -0.55 8.46 8.03 3hg0A1 SER 102 HA -0.07 0.11 0.59 -0.75 4.49 4.37 3hg0A1 SER 102 HB2 -0.04 -0.05 0.07 -0.04 3.95 3.89 3hg0A1 SER 102 HB3 -0.02 -0.00 -0.13 -0.04 3.93 3.75 3hg0A1 ASN 103 H -0.04 0.09 0.15 -0.55 8.53 8.18 3hg0A1 ASN 103 HA -0.04 0.18 0.80 -0.75 4.76 4.95 3hg0A1 ASN 103 HB2 -0.02 -0.07 0.09 -0.04 2.88 2.83 3hg0A1 ASN 103 HB3 -0.01 0.07 -0.10 -0.04 2.79 2.70 3hg0A1 ASN 103 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.94 3hg0A1 ASN 103 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.65 3hg0A1 LEU 104 H 0.01 0.98 0.29 -0.55 8.37 9.11 3hg0A1 LEU 104 HA -0.03 -0.00 0.77 -0.75 4.35 4.34 3hg0A1 LEU 104 HB2 0.04 0.01 0.11 -0.04 1.64 1.75 3hg0A1 LEU 104 HB3 0.01 -0.04 -0.36 -0.04 1.64 1.20 3hg0A1 LEU 104 HG 0.05 0.00 -0.19 -0.04 1.64 1.46 3hg0A1 LEU 104 HD13 0.12 -0.02 -0.20 -0.04 0.93 0.79 3hg0A1 LEU 104 HD23 -0.08 0.02 -0.19 -0.04 0.89 0.60 3hg0A1 VAL 105 H -0.02 0.08 0.11 -0.55 8.24 7.86 3hg0A1 VAL 105 HA 0.01 0.33 1.09 -0.75 4.13 4.81 3hg0A1 VAL 105 HB -0.00 0.01 0.12 -0.04 2.12 2.21 3hg0A1 VAL 105 HG13 -0.01 0.02 -0.29 -0.04 0.97 0.65 3hg0A1 VAL 105 HG23 -0.02 -0.00 -0.05 -0.04 0.95 0.84 3hg0A1 ASN 106 H 0.00 0.19 0.12 -0.55 8.53 8.30 3hg0A1 ASN 106 HA 0.01 0.06 0.69 -0.75 4.76 4.76 3hg0A1 ASN 106 HB2 -0.01 -0.20 0.10 -0.04 2.88 2.73 3hg0A1 ASN 106 HB3 0.01 0.15 -0.33 -0.04 2.79 2.59 3hg0A1 ASN 106 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 3hg0A1 ASN 106 HD22 -0.00 0.01 0.10 -0.04 7.74 7.80 3hg0A1 ARG 107 H 0.06 0.42 -0.05 -0.55 8.46 8.33 3hg0A1 ARG 107 HA 0.11 0.04 0.68 -0.75 4.34 4.42 3hg0A1 ARG 107 HB2 0.10 0.11 -0.34 -0.04 1.90 1.72 3hg0A1 ARG 107 HB3 0.24 -0.09 -0.33 -0.04 1.80 1.59 3hg0A1 ARG 107 HG2 0.16 -0.17 -0.09 -0.04 1.67 1.54 3hg0A1 ARG 107 HG3 0.37 0.10 -0.06 -0.04 1.67 2.05 3hg0A1 ARG 107 HD2 0.15 -0.03 0.06 -0.04 3.22 3.35 3hg0A1 ARG 107 HD3 0.09 0.26 0.16 -0.04 3.22 3.68 3hg0A1 SER 108 H 0.08 0.08 0.07 -0.55 8.46 8.14 3hg0A1 SER 108 HA 0.03 0.23 0.97 -0.75 4.49 4.96 3hg0A1 SER 108 HB2 -0.00 -0.09 -0.03 -0.04 3.95 3.80 3hg0A1 SER 108 HB3 -0.03 0.13 -0.09 -0.04 3.93 3.90 3hg0A1 VAL 109 H -0.11 0.52 0.26 -0.55 8.24 8.36 3hg0A1 VAL 109 HA -1.14 0.07 0.55 -0.75 4.13 2.86 3hg0A1 VAL 109 HB -0.16 -0.04 0.05 -0.04 2.12 1.93 3hg0A1 VAL 109 HG13 -0.31 0.05 -0.24 -0.04 0.97 0.42 3hg0A1 VAL 109 HG23 -0.10 -0.00 -0.03 -0.04 0.95 0.77 3hg0A1 PRO 110 HA -0.14 0.07 0.18 -0.51 4.44 4.04 3hg0A1 PRO 110 HB2 0.02 -0.07 -0.02 -0.04 2.28 2.16 3hg0A1 PRO 110 HB3 -0.06 0.01 0.07 -0.04 2.02 2.00 3hg0A1 PRO 110 HG2 -0.60 0.03 0.03 -0.04 2.03 1.44 3hg0A1 PRO 110 HG3 -0.29 0.08 0.03 -0.04 2.03 1.81 3hg0A1 PRO 110 HD2 -1.54 0.05 0.08 -0.04 3.68 2.24 3hg0A1 PRO 110 HD3 -2.21 0.25 0.20 -0.04 3.65 1.85 3hg0A1 ASN 111 H -0.05 0.11 0.12 -0.55 8.53 8.17 3hg0A1 ASN 111 HA -0.04 0.21 0.30 -0.75 4.76 4.48 3hg0A1 ASN 111 HB2 -0.04 -0.09 0.08 -0.04 2.88 2.79 3hg0A1 ASN 111 HB3 -0.04 0.05 -0.10 -0.04 2.79 2.66 3hg0A1 ASN 111 HD21 -0.02 0.00 0.02 -0.04 7.03 6.99 3hg0A1 ASN 111 HD22 -0.02 -0.04 0.01 -0.04 7.74 7.65 3hg0A1 GLU 112 H -0.09 0.02 -0.31 -0.55 8.60 7.68 3hg0A1 GLU 112 HA -0.12 0.14 0.33 -0.75 4.29 3.89 3hg0A1 GLU 112 HB2 -0.27 0.03 0.04 -0.04 2.09 1.86 3hg0A1 GLU 112 HB3 -0.14 -0.03 0.03 -0.04 1.99 1.81 3hg0A1 GLU 112 HG2 -0.69 0.06 -0.21 -0.04 2.34 1.46 3hg0A1 GLU 112 HG3 -0.30 0.00 -0.08 -0.04 2.34 1.92 3hg0A1 PHE 113 H 0.03 0.33 -0.54 -0.55 8.34 7.60 3hg0A1 PHE 113 HA 0.02 0.14 0.69 -0.75 4.62 4.72 3hg0A1 PHE 113 HB2 -0.15 0.14 -0.17 -0.04 3.15 2.93 3hg0A1 PHE 113 HB3 0.06 -0.05 -0.07 -0.04 3.06 2.96 3hg0A1 PHE 113 HD2 -0.12 0.02 -0.15 -0.04 7.28 6.99 3hg0A1 PHE 113 HE2 0.06 -0.01 -0.18 -0.04 7.38 7.21 3hg0A1 PHE 113 HZ 0.15 -0.03 -0.61 -0.04 7.32 6.78 3hg0A1 CYS 114 H 0.04 0.47 -0.28 -0.55 8.50 8.18 3hg0A1 CYS 114 HA 0.08 0.03 0.37 -0.75 4.58 4.31 3hg0A1 CYS 114 HB2 -0.01 0.05 0.11 -0.04 2.97 3.09 3hg0A1 CYS 114 HB3 -0.01 0.02 -0.09 -0.04 2.97 2.85 3hg0A1 PRO 115 HA 0.07 0.26 0.67 -0.51 4.44 4.92 3hg0A1 PRO 115 HB2 -0.03 0.02 -0.04 -0.04 2.28 2.19 3hg0A1 PRO 115 HB3 0.15 0.23 0.16 -0.04 2.02 2.52 3hg0A1 PRO 115 HG2 -0.10 0.00 -0.09 -0.04 2.03 1.81 3hg0A1 PRO 115 HG3 -0.20 -0.02 0.05 -0.04 2.03 1.82 3hg0A1 PRO 115 HD2 -0.04 0.01 -0.31 -0.04 3.68 3.30 3hg0A1 PRO 115 HD3 -0.01 0.13 0.09 -0.04 3.65 3.81 3hg0A1 ARG 116 H -0.07 0.36 0.22 -0.55 8.46 8.42 3hg0A1 ARG 116 HA -0.10 0.07 0.56 -0.75 4.34 4.12 3hg0A1 ARG 116 HB2 -0.14 0.01 0.08 -0.04 1.90 1.82 3hg0A1 ARG 116 HB3 -0.17 0.08 0.18 -0.04 1.80 1.85 3hg0A1 ARG 116 HG2 -0.77 -0.03 -0.09 -0.04 1.67 0.74 3hg0A1 ARG 116 HG3 -0.40 -0.01 -0.26 -0.04 1.67 0.97 3hg0A1 ARG 116 HD2 -0.17 0.02 0.01 -0.04 3.22 3.04 3hg0A1 ARG 116 HD3 -0.20 0.01 -0.01 -0.04 3.22 2.98 3hg0A1 ASN 117 H -0.22 0.16 -0.05 -0.55 8.53 7.87 3hg0A1 ASN 117 HA -0.22 0.16 0.96 -0.75 4.76 4.90 3hg0A1 ASN 117 HB2 -0.89 0.14 0.08 -0.04 2.88 2.17 3hg0A1 ASN 117 HB3 -0.90 0.04 0.07 -0.04 2.79 1.96 3hg0A1 ASN 117 HD21 -0.12 -0.04 0.01 -0.04 7.03 6.84 3hg0A1 ASN 117 HD22 -0.16 0.01 0.13 -0.04 7.74 7.68 3hg0A1 ARG 118 H -0.13 0.05 0.11 -0.55 8.46 7.94 3hg0A1 ARG 118 HA -0.07 0.16 0.34 -0.75 4.34 4.02 3hg0A1 ARG 118 HB2 0.00 -0.03 0.10 -0.04 1.90 1.93 3hg0A1 ARG 118 HB3 0.00 0.02 -0.15 -0.04 1.80 1.63 3hg0A1 ARG 118 HG2 0.01 -0.01 -0.17 -0.04 1.67 1.45 3hg0A1 ARG 118 HG3 -0.02 -0.06 0.02 -0.04 1.67 1.57 3hg0A1 ARG 118 HD2 0.02 0.00 -0.02 -0.04 3.22 3.19 3hg0A1 ARG 118 HD3 0.06 0.02 -0.08 -0.04 3.22 3.17 3hg0A1 CYS 119 H -0.10 0.41 0.31 -0.55 8.50 8.57 3hg0A1 CYS 119 HA 0.02 0.15 0.92 -0.75 4.58 4.91 3hg0A1 CYS 119 HB2 -0.38 0.01 0.21 -0.04 2.97 2.76 3hg0A1 CYS 119 HB3 -0.14 -0.02 -0.02 -0.04 2.97 2.75 3hg0A1 SER 120 H -0.04 0.22 0.11 -0.55 8.46 8.21 3hg0A1 SER 120 HA 0.03 0.18 0.65 -0.75 4.49 4.59 3hg0A1 SER 120 HB2 -0.24 0.01 0.12 -0.04 3.95 3.81 3hg0A1 SER 120 HB3 -0.53 -0.00 -0.14 -0.04 3.93 3.22 3hg0A1 LEU 121 H -0.00 0.72 0.26 -0.55 8.37 8.80 3hg0A1 LEU 121 HA -0.05 0.12 0.56 -0.75 4.35 4.22 3hg0A1 LEU 121 HB2 -0.12 -0.10 0.13 -0.04 1.64 1.51 3hg0A1 LEU 121 HB3 -0.51 0.04 -0.10 -0.04 1.64 1.02 3hg0A1 LEU 121 HG -0.22 0.20 0.02 -0.04 1.64 1.60 3hg0A1 LEU 121 HD13 -0.61 -0.01 -0.14 -0.04 0.93 0.13 3hg0A1 LEU 121 HD23 -0.32 -0.02 -0.32 -0.04 0.89 0.20 3hg0A1 VAL 122 H 0.02 0.18 0.22 -0.55 8.24 8.11 3hg0A1 VAL 122 HA -0.10 0.18 0.68 -0.75 4.13 4.15 3hg0A1 VAL 122 HB -0.02 -0.04 0.18 -0.04 2.12 2.21 3hg0A1 VAL 122 HG13 -0.08 0.02 -0.02 -0.04 0.97 0.86 3hg0A1 VAL 122 HG23 -0.06 0.02 0.02 -0.04 0.95 0.88 3hg0A1 GLY 123 H -0.76 0.58 0.34 -0.55 8.43 8.05 3hg0A1 GLY 123 HA2 -0.21 0.22 1.01 -0.51 4.01 4.52 3hg0A1 GLY 123 HA3 -1.11 -0.05 0.26 -0.51 4.01 2.60 3hg0A1 HIS 124 H 0.06 0.60 0.41 -0.55 8.41 8.94 3hg0A1 HIS 124 HA 0.02 0.17 0.99 -0.75 4.63 5.06 3hg0A1 HIS 124 HB2 0.01 0.02 -0.07 -0.04 3.26 3.19 3hg0A1 HIS 124 HB3 0.04 -0.06 0.01 -0.04 3.20 3.15 3hg0A1 HIS 124 HD2 0.13 -0.02 -0.30 -0.04 6.97 6.74 3hg0A1 HIS 124 HE1 0.00 -0.27 -0.00 -0.04 7.75 7.44 3hg0A1 MET 125 H -0.36 0.68 0.23 -0.55 8.47 8.48 3hg0A1 MET 125 HA 0.06 0.26 0.86 -0.75 4.52 4.95 3hg0A1 MET 125 HB2 -0.09 -0.07 0.03 -0.04 2.15 1.98 3hg0A1 MET 125 HB3 0.00 -0.05 -0.03 -0.04 2.03 1.91 3hg0A1 MET 125 HG2 0.28 0.04 -0.18 -0.04 2.63 2.72 3hg0A1 MET 125 HG3 0.16 -0.01 -0.13 -0.04 2.56 2.54 3hg0A1 MET 125 HE3 0.02 -0.01 -0.23 -0.04 2.10 1.85 3hg0A1 VAL 126 H 0.01 0.51 0.33 -0.55 8.24 8.54 3hg0A1 VAL 126 HA 0.10 0.03 0.36 -0.75 4.13 3.86 3hg0A1 VAL 126 HB 0.02 -0.08 0.24 -0.04 2.12 2.25 3hg0A1 VAL 126 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.82 3hg0A1 VAL 126 HG23 0.07 0.04 0.06 -0.04 0.95 1.08 3hg0A1 GLY 127 H 0.06 0.15 0.23 -0.55 8.43 8.32 3hg0A1 GLY 127 HA2 -0.06 -0.00 0.35 -0.51 4.01 3.79 3hg0A1 GLY 127 HA3 -0.04 0.09 0.33 -0.51 4.01 3.88 3hg0A1 GLY 128 H -0.04 0.33 -0.06 -0.55 8.43 8.12 3hg0A1 GLY 128 HA2 -0.30 0.16 0.71 -0.51 4.01 4.07 3hg0A1 GLY 128 HA3 -0.08 -0.03 0.31 -0.51 4.01 3.70 3hg0A1 TRP 129 H 0.12 0.14 0.14 -0.55 7.97 7.82 3hg0A1 TRP 129 HA 0.21 0.24 0.86 -0.75 4.62 5.17 3hg0A1 TRP 129 HB2 0.06 -0.01 0.06 -0.04 3.23 3.30 3hg0A1 TRP 129 HB3 0.07 0.02 0.18 -0.04 3.23 3.46 3hg0A1 TRP 129 HD1 0.04 -0.00 0.02 -0.04 7.22 7.23 3hg0A1 TRP 129 HE1 0.03 0.01 -0.01 -0.04 10.20 10.18 3hg0A1 TRP 129 HE3 0.04 0.03 0.04 -0.04 7.59 7.67 3hg0A1 TRP 129 HZ2 0.02 -0.01 -0.02 -0.04 7.44 7.39 3hg0A1 TRP 129 HZ3 -0.01 0.00 -0.01 -0.04 7.13 7.08 3hg0A1 TRP 129 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.13 3hg0A1 ASN 130 H 0.12 0.03 -0.14 -0.55 8.53 8.00 3hg0A1 ASN 130 HA 0.17 0.08 0.54 -0.75 4.76 4.79 3hg0A1 ASN 130 HB2 0.04 -0.03 0.09 -0.04 2.88 2.94 3hg0A1 ASN 130 HB3 0.12 0.08 -0.04 -0.04 2.79 2.92 3hg0A1 ASN 130 HD21 0.07 0.01 -0.00 -0.04 7.03 7.07 3hg0A1 ASN 130 HD22 0.07 0.02 -0.02 -0.04 7.74 7.77 3hg0A1 ALA 131 H 0.13 0.17 0.29 -0.55 8.40 8.44 3hg0A1 ALA 131 HA 0.08 0.18 1.08 -0.75 4.34 4.94 3hg0A1 ALA 131 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 3hg0A1 PHE 132 H -0.39 0.59 0.26 -0.55 8.34 8.25 3hg0A1 PHE 132 HA -0.22 0.19 0.64 -0.75 4.62 4.48 3hg0A1 PHE 132 HB2 -1.04 -0.11 0.07 -0.04 3.15 2.04 3hg0A1 PHE 132 HB3 -0.39 0.04 -0.20 -0.04 3.06 2.47 3hg0A1 PHE 132 HD2 -0.12 -0.00 -0.41 -0.04 7.28 6.70 3hg0A1 PHE 132 HE2 0.13 0.03 -0.31 -0.04 7.38 7.20 3hg0A1 PHE 132 HZ 0.17 0.03 -0.20 -0.04 7.32 7.28 3hg0A1 HIS 133 H -0.25 0.23 0.11 -0.55 8.41 7.96 3hg0A1 HIS 133 HA -0.12 0.35 0.79 -0.75 4.63 4.90 3hg0A1 HIS 133 HB2 -0.06 -0.02 -0.46 -0.04 3.26 2.69 3hg0A1 HIS 133 HB3 -0.10 0.05 -0.24 -0.04 3.20 2.87 3hg0A1 HIS 133 HD2 -0.08 0.02 -0.18 -0.04 6.97 6.69 3hg0A1 HIS 133 HE1 -0.77 0.00 -0.13 -0.04 7.75 6.82 3hg0A1 ILE 134 H 0.17 0.58 0.23 -0.55 8.25 8.68 3hg0A1 ILE 134 HA 0.14 0.25 1.03 -0.75 4.18 4.85 3hg0A1 ILE 134 HB 0.16 0.00 0.08 -0.04 1.89 2.09 3hg0A1 ILE 134 HG12 0.31 -0.01 -0.11 -0.04 1.49 1.64 3hg0A1 ILE 134 HG13 0.45 -0.08 -0.36 -0.04 1.21 1.17 3hg0A1 ILE 134 HG23 0.12 -0.00 -0.26 -0.04 0.93 0.74 3hg0A1 ILE 134 HD13 0.31 0.00 -0.16 -0.04 0.88 0.99 3hg0A1 ASP 135 H 0.29 0.66 0.30 -0.55 8.40 9.10 3hg0A1 ASP 135 HA 0.10 0.33 0.92 -0.75 4.63 5.22 3hg0A1 ASP 135 HB2 0.47 0.04 0.14 -0.04 2.71 3.32 3hg0A1 ASP 135 HB3 0.16 -0.04 -0.13 -0.04 2.70 2.65 3hg0A1 ILE 136 H -0.08 0.55 0.28 -0.55 8.25 8.45 3hg0A1 ILE 136 HA -0.03 0.00 0.60 -0.75 4.18 4.00 3hg0A1 ILE 136 HB -0.10 0.00 0.02 -0.04 1.89 1.77 3hg0A1 ILE 136 HG12 -0.75 -0.01 0.00 -0.04 1.49 0.69 3hg0A1 ILE 136 HG13 -0.34 -0.12 0.24 -0.04 1.21 0.95 3hg0A1 ILE 136 HG23 -0.13 0.00 -0.19 -0.04 0.93 0.57 3hg0A1 ILE 136 HD13 -0.15 0.05 -0.15 -0.04 0.88 0.59 3hg0A1 PRO 137 HA -0.05 0.21 0.65 -0.51 4.44 4.73 3hg0A1 PRO 137 HB2 -0.02 -0.12 0.01 -0.04 2.28 2.11 3hg0A1 PRO 137 HB3 -0.00 0.06 -0.00 -0.04 2.02 2.04 3hg0A1 PRO 137 HG2 -0.00 -0.06 -0.06 -0.04 2.03 1.88 3hg0A1 PRO 137 HG3 0.03 0.14 -0.08 -0.04 2.03 2.08 3hg0A1 PRO 137 HD2 -0.02 -0.08 -0.13 -0.04 3.68 3.41 3hg0A1 PRO 137 HD3 0.00 0.24 -0.20 -0.04 3.65 3.65 3hg0A1 SER 138 H -0.05 0.12 0.05 -0.55 8.46 8.04 3hg0A1 SER 138 HA -0.04 0.35 0.17 -0.75 4.49 4.22 3hg0A1 SER 138 HB2 -0.04 -0.12 0.06 -0.04 3.95 3.81 3hg0A1 SER 138 HB3 -0.04 0.01 0.05 -0.04 3.93 3.91 3hg0A1 SER 139 H -0.02 -0.04 -0.44 -0.55 8.46 7.40 3hg0A1 SER 139 HA -0.02 0.15 0.45 -0.75 4.49 4.31 3hg0A1 SER 139 HB2 -0.01 0.04 0.06 -0.04 3.95 3.99 3hg0A1 SER 139 HB3 -0.02 -0.02 0.03 -0.04 3.93 3.89 3hg0A1 GLY 140 H -0.03 0.48 -0.35 -0.55 8.43 7.98 3hg0A1 GLY 140 HA2 -0.05 0.05 0.24 -0.51 4.01 3.74 3hg0A1 GLY 140 HA3 -0.06 0.28 0.44 -0.51 4.01 4.17 3hg0A1 VAL 141 H -0.01 0.01 -0.48 -0.55 8.24 7.21 3hg0A1 VAL 141 HA 0.01 0.17 0.76 -0.75 4.13 4.32 3hg0A1 VAL 141 HB 0.00 -0.10 0.09 -0.04 2.12 2.07 3hg0A1 VAL 141 HG13 0.00 0.04 -0.12 -0.04 0.97 0.85 3hg0A1 VAL 141 HG23 -0.00 0.02 -0.07 -0.04 0.95 0.86 3hg0A1 CYS 142 H 0.02 0.26 0.21 -0.55 8.50 8.45 3hg0A1 CYS 142 HA 0.03 0.16 0.53 -0.75 4.58 4.54 3hg0A1 CYS 142 HB2 0.06 -0.02 0.14 -0.04 2.97 3.12 3hg0A1 CYS 142 HB3 0.07 -0.01 0.01 -0.04 2.97 3.01 3hg0A1 GLN 143 H 0.08 0.57 0.32 -0.55 8.47 8.88 3hg0A1 GLN 143 HA -0.05 0.21 1.06 -0.75 4.36 4.83 3hg0A1 GLN 143 HB2 0.01 0.03 -0.17 -0.04 2.15 1.98 3hg0A1 GLN 143 HB3 0.07 -0.13 0.02 -0.04 2.02 1.94 3hg0A1 GLN 143 HG2 -0.89 0.04 -0.49 -0.04 2.40 1.03 3hg0A1 GLN 143 HG3 -0.21 0.01 -0.59 -0.04 2.39 1.56 3hg0A1 GLN 143 HE21 0.04 -0.09 -0.05 -0.04 6.97 6.83 3hg0A1 GLN 143 HE22 -0.16 0.40 -0.06 -0.04 7.69 7.83 3hg0A1 TRP 144 H 0.05 0.66 0.20 -0.55 7.97 8.33 3hg0A1 TRP 144 HA -0.09 0.06 0.72 -0.75 4.62 4.55 3hg0A1 TRP 144 HB2 -0.13 -0.02 0.00 -0.04 3.23 3.04 3hg0A1 TRP 144 HB3 -0.17 0.11 0.13 -0.04 3.23 3.26 3hg0A1 TRP 144 HD1 -0.15 0.00 -0.14 -0.04 7.22 6.90 3hg0A1 TRP 144 HE1 -0.08 0.55 -0.43 -0.04 10.20 10.20 3hg0A1 TRP 144 HE3 -0.24 0.01 -0.11 -0.04 7.59 7.22 3hg0A1 TRP 144 HZ2 -0.11 0.09 -0.12 -0.04 7.44 7.26 3hg0A1 TRP 144 HZ3 -1.26 0.00 -0.16 -0.04 7.13 5.67 3hg0A1 TRP 144 HH2 -0.52 -0.00 -0.16 -0.04 7.19 6.47 3hg0A1 PHE 145 H -0.46 0.66 0.41 -0.55 8.34 8.40 3hg0A1 PHE 145 HA -0.30 0.16 1.07 -0.75 4.62 4.80 3hg0A1 PHE 145 HB2 -1.34 0.03 0.10 -0.04 3.15 1.90 3hg0A1 PHE 145 HB3 -0.45 -0.02 0.20 -0.04 3.06 2.75 3hg0A1 PHE 145 HD2 -0.15 0.01 -0.04 -0.04 7.28 7.05 3hg0A1 PHE 145 HE2 0.02 -0.03 -0.06 -0.04 7.38 7.26 3hg0A1 PHE 145 HZ 0.02 -0.02 -0.10 -0.04 7.32 7.19 3hg0A1 GLY 146 H -2.26 0.02 -0.14 -0.55 8.43 5.50 3hg0A1 GLY 146 HA2 -0.29 0.15 0.68 -0.51 4.01 4.04 3hg0A1 GLY 146 HA3 -0.72 0.02 0.34 -0.51 4.01 3.14 3hg0A1 PRO 147 HA 0.12 0.06 0.58 -0.51 4.44 4.70 3hg0A1 PRO 147 HB2 0.11 0.06 0.11 -0.04 2.28 2.52 3hg0A1 PRO 147 HB3 0.09 0.02 0.13 -0.04 2.02 2.21 3hg0A1 PRO 147 HG2 0.18 0.09 -0.10 -0.04 2.03 2.16 3hg0A1 PRO 147 HG3 0.11 0.02 0.05 -0.04 2.03 2.17 3hg0A1 PRO 147 HD2 0.22 0.05 0.14 -0.04 3.68 4.05 3hg0A1 PRO 147 HD3 0.07 0.17 0.19 -0.04 3.65 4.04 3hg0A1 THR 148 H 0.10 0.05 0.17 -0.55 8.28 8.06 3hg0A1 THR 148 HA 0.07 0.26 0.52 -0.75 4.39 4.49 3hg0A1 THR 148 HB 0.04 -0.01 0.16 -0.04 4.32 4.47 3hg0A1 THR 148 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.04 3hg0A1 ALA 149 H -0.11 0.64 0.36 -0.55 8.40 8.75 3hg0A1 ALA 149 HA -0.03 0.10 0.85 -0.75 4.34 4.50 3hg0A1 ALA 149 HB3 -0.15 0.03 -0.10 -0.04 1.41 1.15 3hg0A1 SER 150 H -0.08 0.11 0.17 -0.55 8.46 8.11 3hg0A1 SER 150 HA -0.14 0.30 0.56 -0.75 4.49 4.45 3hg0A1 SER 150 HB2 -0.07 -0.00 -0.02 -0.04 3.95 3.82 3hg0A1 SER 150 HB3 -0.08 -0.01 -0.25 -0.04 3.93 3.56 3hg0A1 SER 151 H -0.10 0.16 0.18 -0.55 8.46 8.15 3hg0A1 SER 151 HA -0.08 0.34 0.57 -0.75 4.49 4.57 3hg0A1 SER 151 HB2 -0.05 0.08 -0.34 -0.04 3.95 3.60 3hg0A1 SER 151 HB3 -0.04 -0.05 -0.07 -0.04 3.93 3.73 3hg0A1 GLY 152 H -0.05 0.18 0.17 -0.55 8.43 8.18 3hg0A1 GLY 152 HA2 -0.02 0.05 0.37 -0.51 4.01 3.89 3hg0A1 GLY 152 HA3 -0.02 0.20 0.78 -0.51 4.01 4.45 3hg0A1 THR 153 H 0.00 0.17 0.15 -0.55 8.28 8.05 3hg0A1 THR 153 HA 0.01 0.27 0.83 -0.75 4.39 4.74 3hg0A1 THR 153 HB 0.03 -0.14 0.28 -0.04 4.32 4.44 3hg0A1 THR 153 HG23 0.04 0.07 -0.02 -0.04 1.22 1.26 3hg0A1 PRO 154 HA 0.34 0.17 0.56 -0.51 4.44 4.99 3hg0A1 PRO 154 HB2 0.28 0.03 -0.18 -0.04 2.28 2.36 3hg0A1 PRO 154 HB3 -0.12 -0.03 -0.13 -0.04 2.02 1.71 3hg0A1 PRO 154 HG2 0.07 0.15 -0.15 -0.04 2.03 2.06 3hg0A1 PRO 154 HG3 -0.06 -0.01 -0.14 -0.04 2.03 1.77 3hg0A1 PRO 154 HD2 0.02 0.26 -0.08 -0.04 3.68 3.83 3hg0A1 PRO 154 HD3 -0.03 0.15 -0.04 -0.04 3.65 3.69 3hg0A1 ARG 155 H 0.38 0.39 0.35 -0.55 8.46 9.03 3hg0A1 ARG 155 HA 0.19 0.36 0.82 -0.75 4.34 4.96 3hg0A1 ARG 155 HB2 0.19 0.05 0.04 -0.04 1.90 2.14 3hg0A1 ARG 155 HB3 0.13 -0.07 0.08 -0.04 1.80 1.90 3hg0A1 ARG 155 HG2 0.12 -0.01 -0.65 -0.04 1.67 1.09 3hg0A1 ARG 155 HG3 0.10 -0.07 -0.09 -0.04 1.67 1.57 3hg0A1 ARG 155 HD2 0.09 -0.08 0.11 -0.04 3.22 3.29 3hg0A1 ARG 155 HD3 0.11 0.32 0.24 -0.04 3.22 3.85 3hg0A1 GLY 156 H 0.14 0.22 0.17 -0.55 8.43 8.42 3hg0A1 GLY 156 HA2 0.10 -0.00 0.45 -0.51 4.01 4.04 3hg0A1 GLY 156 HA3 0.15 0.20 0.73 -0.51 4.01 4.57 3hg0A1 THR 157 H 0.03 0.22 0.24 -0.55 8.28 8.22 3hg0A1 THR 157 HA -0.15 0.29 1.13 -0.75 4.39 4.91 3hg0A1 THR 157 HB -0.04 -0.04 0.19 -0.04 4.32 4.39 3hg0A1 THR 157 HG23 -0.10 0.04 0.01 -0.04 1.22 1.13 3hg0A1 GLY 158 H -0.97 0.54 0.36 -0.55 8.43 7.81 3hg0A1 GLY 158 HA2 -0.20 0.07 0.52 -0.51 4.01 3.89 3hg0A1 GLY 158 HA3 -0.25 0.05 0.43 -0.51 4.01 3.73 3hg0A1 THR 159 H 0.04 0.21 0.26 -0.55 8.28 8.23 3hg0A1 THR 159 HA 0.07 0.21 0.81 -0.75 4.39 4.73 3hg0A1 THR 159 HB 0.00 0.08 0.10 -0.04 4.32 4.47 3hg0A1 THR 159 HG23 -0.05 -0.03 -0.15 -0.04 1.22 0.95 3hg0A1 TYR 160 H -0.07 0.65 0.40 -0.55 8.29 8.72 3hg0A1 TYR 160 HA 0.15 0.15 0.79 -0.75 4.56 4.89 3hg0A1 TYR 160 HB2 0.10 0.06 0.13 -0.04 3.06 3.31 3hg0A1 TYR 160 HB3 0.13 -0.03 -0.08 -0.04 2.98 2.96 3hg0A1 TYR 160 HD2 0.11 0.17 -0.23 -0.04 7.15 7.17 3hg0A1 TYR 160 HE2 0.09 0.07 -0.14 -0.04 6.85 6.82 3hg0A1 PRO 161 HA 0.07 0.19 0.83 -0.51 4.44 5.03 3hg0A1 PRO 161 HB2 0.18 -0.20 -0.03 -0.04 2.28 2.19 3hg0A1 PRO 161 HB3 0.11 0.04 0.09 -0.04 2.02 2.23 3hg0A1 PRO 161 HG2 0.32 0.03 0.06 -0.04 2.03 2.40 3hg0A1 PRO 161 HG3 0.17 0.06 0.06 -0.04 2.03 2.27 3hg0A1 PRO 161 HD2 0.30 0.13 0.21 -0.04 3.68 4.27 3hg0A1 PRO 161 HD3 0.26 0.14 0.26 -0.04 3.65 4.27 3hg0A1 ILE 162 H 0.08 0.43 0.35 -0.55 8.25 8.57 3hg0A1 ILE 162 HA 0.16 0.20 0.54 -0.75 4.18 4.33 3hg0A1 ILE 162 HB 0.04 0.14 0.04 -0.04 1.89 2.07 3hg0A1 ILE 162 HG12 0.01 0.04 -0.11 -0.04 1.49 1.38 3hg0A1 ILE 162 HG13 0.05 0.09 -0.14 -0.04 1.21 1.17 3hg0A1 ILE 162 HG23 0.04 -0.05 -0.07 -0.04 0.93 0.80 3hg0A1 ILE 162 HD13 0.16 -0.05 -0.47 -0.04 0.88 0.48 3hg0A1 ASP 163 H 0.11 0.05 0.05 -0.55 8.40 8.05 3hg0A1 ASP 163 HA 0.01 0.19 0.92 -0.75 4.63 4.99 3hg0A1 ASP 163 HB2 0.15 0.01 0.16 -0.04 2.71 2.98 3hg0A1 ASP 163 HB3 0.07 0.08 -0.12 -0.04 2.70 2.68 3hg0A1 HIS 164 H 0.18 0.20 -0.19 -0.55 8.41 8.05 3hg0A1 HIS 164 HA 0.17 0.15 0.83 -0.75 4.63 5.03 3hg0A1 HIS 164 HB2 0.12 -0.03 0.03 -0.04 3.26 3.34 3hg0A1 HIS 164 HB3 0.14 0.03 0.10 -0.04 3.20 3.43 3hg0A1 HIS 164 HD2 0.20 0.02 -0.14 -0.04 6.97 7.01 3hg0A1 HIS 164 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 3hg0A1 HIS 165 H 0.50 0.24 0.12 -0.55 8.41 8.72 3hg0A1 HIS 165 HA -0.07 -0.00 0.43 -0.75 4.63 4.23 3hg0A1 HIS 165 HB2 0.16 0.04 0.17 -0.04 3.26 3.59 3hg0A1 HIS 165 HB3 -0.27 -0.07 0.02 -0.04 3.20 2.83 3hg0A1 HIS 165 HD2 0.08 0.28 0.07 -0.04 6.97 7.36 3hg0A1 HIS 165 HE1 -0.03 0.01 -0.00 -0.04 7.75 7.68 3hg0A1 HIS 166 H -0.09 0.11 0.17 -0.55 8.41 8.06 3hg0A1 HIS 166 HA -0.15 0.14 0.30 -0.75 4.63 4.16 3hg0A1 HIS 166 HB2 -0.04 -0.09 0.07 -0.04 3.26 3.16 3hg0A1 HIS 166 HB3 -0.07 0.04 0.00 -0.04 3.20 3.13 3hg0A1 HIS 166 HD2 -0.62 0.02 -0.25 -0.04 6.97 6.08 3hg0A1 HIS 166 HE1 -0.08 0.31 0.04 -0.04 7.75 7.98 3hg0A1 HIS 167 H 0.04 -0.05 -0.27 -0.55 8.41 7.58 3hg0A1 HIS 167 HA 0.13 -0.08 0.31 -0.75 4.63 4.23 3hg0A1 HIS 167 HB2 0.11 0.15 -0.41 -0.04 3.26 3.08 3hg0A1 HIS 167 HB3 0.10 0.01 0.17 -0.04 3.20 3.43 3hg0A1 HIS 167 HD2 0.05 -0.01 -0.02 -0.04 6.97 6.94 3hg0A1 HIS 167 HE1 -0.04 -0.01 0.02 -0.04 7.75 7.67 3hg0A1 HIS 168 H 0.19 -0.04 -0.06 -0.55 8.41 7.95 3hg0A1 HIS 168 HA 0.09 -0.13 0.41 -0.75 4.63 4.24 3hg0A1 HIS 168 HB2 0.09 -0.07 -0.18 -0.04 3.26 3.05 3hg0A1 HIS 168 HB3 0.06 0.37 0.74 -0.04 3.20 4.33 3hg0A1 HIS 168 HD2 0.02 0.03 0.02 -0.04 6.97 7.00 3hg0A1 HIS 168 HE1 0.03 0.04 -0.09 -0.04 7.75 7.69 3hg0A1 HIS 169 H 0.37 0.15 0.03 -0.55 8.41 8.41 3hg0A1 HIS 169 HA -0.04 0.25 0.55 -0.75 4.63 4.63 3hg0A1 HIS 169 HB2 0.06 -0.03 0.08 -0.04 3.26 3.33 3hg0A1 HIS 169 HB3 0.03 0.04 0.07 -0.04 3.20 3.29 3hg0A1 HIS 169 HD2 0.03 -0.10 -0.12 -0.04 6.97 6.74 3hg0A1 HIS 169 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69