============================================================================= 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 7 0.900 52.014 94.783 22.739 -99.200 -91.000 TRP 23 1.040 61.593 117.924 13.459 -99.200 -91.000 TRP6 23 1.020 61.312 120.208 13.980 -99.200 -91.000 TRP 36 1.040 60.244 107.895 10.977 -99.200 -91.000 TRP6 36 1.020 58.151 108.638 10.145 -99.200 -91.000 PHE 48 1.000 63.447 118.532 18.261 -99.200 -91.000 PHE 81 1.000 60.630 122.128 18.351 -99.200 -91.000 PHE 92 1.000 54.419 109.605 19.373 -99.200 -91.000 PHE 103 1.000 50.195 121.377 19.017 -99.200 -91.000 TRP 107 1.040 49.665 123.387 14.406 -99.200 -91.000 TRP6 107 1.020 48.862 121.236 13.829 -99.200 -91.000 TRP 129 1.040 39.387 114.174 24.236 -99.200 -91.000 TRP6 129 1.020 37.982 113.603 22.429 -99.200 -91.000 PHE 135 1.000 45.687 124.149 15.686 -99.200 -91.000 PHE 142 1.000 45.839 103.149 20.445 -99.200 -91.000 HIS 146 0.900 51.795 93.100 27.452 -99.200 -91.000 HIS 148 0.900 52.435 89.991 37.752 -99.200 -91.000 PHE 153 1.000 46.171 81.321 43.077 -99.200 -91.000 HIS 162 0.900 42.981 108.211 26.636 -99.200 -91.000 TRP 164 1.040 44.670 115.020 17.565 -99.200 -91.000 TRP6 164 1.020 46.022 116.942 17.361 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hm2G1 GLY 3 HA2 -0.06 0.04 0.23 -0.51 4.01 3.72 3hm2G1 GLY 3 HA3 -0.04 0.05 0.17 -0.51 4.01 3.67 3hm2G1 GLN 4 H -0.06 0.19 0.16 -0.55 8.47 8.21 3hm2G1 GLN 4 HA -0.04 0.11 0.86 -0.75 4.36 4.54 3hm2G1 GLN 4 HB2 -0.03 0.03 0.10 -0.04 2.15 2.22 3hm2G1 GLN 4 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 3hm2G1 GLN 4 HG2 -0.01 0.02 0.02 -0.04 2.40 2.39 3hm2G1 GLN 4 HG3 -0.02 0.03 -0.11 -0.04 2.39 2.25 3hm2G1 GLN 4 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 3hm2G1 GLN 4 HE22 -0.01 -0.00 -0.07 -0.04 7.69 7.57 3hm2G1 LEU 5 H -0.11 0.19 0.10 -0.55 8.37 8.00 3hm2G1 LEU 5 HA -0.13 0.11 0.55 -0.75 4.35 4.12 3hm2G1 LEU 5 HB2 -0.46 0.06 0.02 -0.04 1.64 1.22 3hm2G1 LEU 5 HB3 -0.04 0.04 0.06 -0.04 1.64 1.66 3hm2G1 LEU 5 HG -0.08 -0.13 0.13 -0.04 1.64 1.53 3hm2G1 LEU 5 HD13 -0.03 0.04 0.05 -0.04 0.93 0.95 3hm2G1 LEU 5 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 3hm2G1 THR 6 H -0.18 0.15 -0.40 -0.55 8.28 7.30 3hm2G1 THR 6 HA 0.11 0.08 0.37 -0.75 4.39 4.20 3hm2G1 THR 6 HB 0.03 -0.00 -0.06 -0.04 4.32 4.25 3hm2G1 THR 6 HG23 -0.10 0.02 -0.01 -0.04 1.22 1.08 3hm2G1 LYS 7 H -0.03 0.20 -0.26 -0.55 8.42 7.77 3hm2G1 LYS 7 HA 0.02 0.03 0.30 -0.75 4.32 3.91 3hm2G1 LYS 7 HB2 -0.01 0.09 0.09 -0.04 1.87 1.99 3hm2G1 LYS 7 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 3hm2G1 LYS 7 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 3hm2G1 LYS 7 HG3 -0.00 0.11 0.13 -0.04 1.46 1.65 3hm2G1 LYS 7 HD2 -0.01 -0.01 0.09 -0.04 1.69 1.72 3hm2G1 LYS 7 HD3 0.01 -0.04 0.03 -0.04 1.68 1.63 3hm2G1 LYS 7 HE2 0.01 -0.06 0.02 -0.04 2.99 2.91 3hm2G1 LYS 7 HE3 -0.01 0.27 0.05 -0.04 2.99 3.27 3hm2G1 GLN 8 H -0.06 0.33 -0.46 -0.55 8.47 7.73 3hm2G1 GLN 8 HA -0.02 0.08 0.53 -0.75 4.36 4.18 3hm2G1 GLN 8 HB2 -0.06 0.01 0.07 -0.04 2.15 2.13 3hm2G1 GLN 8 HB3 -0.16 0.13 0.11 -0.04 2.02 2.07 3hm2G1 GLN 8 HG2 -0.04 -0.02 -0.27 -0.04 2.40 2.03 3hm2G1 GLN 8 HG3 -0.03 0.01 -0.02 -0.04 2.39 2.31 3hm2G1 GLN 8 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.85 3hm2G1 GLN 8 HE22 -0.01 -0.00 -0.11 -0.04 7.69 7.53 3hm2G1 HIS 9 H -0.07 0.37 -0.07 -0.55 8.41 8.10 3hm2G1 HIS 9 HA -0.01 0.06 0.39 -0.75 4.63 4.32 3hm2G1 HIS 9 HB2 0.06 0.12 0.21 -0.04 3.26 3.61 3hm2G1 HIS 9 HB3 0.01 -0.02 -0.07 -0.04 3.20 3.08 3hm2G1 HIS 9 HD2 0.55 -0.06 -0.10 -0.04 6.97 7.32 3hm2G1 HIS 9 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.71 3hm2G1 VAL 10 H 0.09 0.57 -0.04 -0.55 8.24 8.31 3hm2G1 VAL 10 HA -0.11 0.04 0.47 -0.75 4.13 3.77 3hm2G1 VAL 10 HB 0.03 0.06 0.00 -0.04 2.12 2.17 3hm2G1 VAL 10 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.86 3hm2G1 VAL 10 HG23 0.06 0.05 -0.00 -0.04 0.95 1.01 3hm2G1 ARG 11 H -0.00 0.39 -0.43 -0.55 8.46 7.86 3hm2G1 ARG 11 HA -0.08 -0.05 0.46 -0.75 4.34 3.92 3hm2G1 ARG 11 HB2 -0.01 0.08 0.14 -0.04 1.90 2.07 3hm2G1 ARG 11 HB3 -0.01 0.16 0.18 -0.04 1.80 2.08 3hm2G1 ARG 11 HG2 -0.01 0.06 -0.15 -0.04 1.67 1.53 3hm2G1 ARG 11 HG3 -0.03 -0.15 0.00 -0.04 1.67 1.45 3hm2G1 ARG 11 HD2 0.01 0.12 -0.12 -0.04 3.22 3.18 3hm2G1 ARG 11 HD3 0.01 -0.12 -0.15 -0.04 3.22 2.92 3hm2G1 ALA 12 H -0.02 0.38 -0.38 -0.55 8.40 7.83 3hm2G1 ALA 12 HA -0.03 0.06 0.53 -0.75 4.34 4.15 3hm2G1 ALA 12 HB3 0.01 0.07 0.10 -0.04 1.41 1.54 3hm2G1 LEU 13 H -0.14 0.36 -0.07 -0.55 8.37 7.97 3hm2G1 LEU 13 HA -0.16 0.07 0.29 -0.75 4.35 3.79 3hm2G1 LEU 13 HB2 -0.55 0.03 0.07 -0.04 1.64 1.14 3hm2G1 LEU 13 HB3 -0.92 -0.03 0.02 -0.04 1.64 0.67 3hm2G1 LEU 13 HG -0.21 0.26 0.10 -0.04 1.64 1.75 3hm2G1 LEU 13 HD13 -0.51 -0.04 -0.12 -0.04 0.93 0.22 3hm2G1 LEU 13 HD23 -0.15 -0.00 -0.07 -0.04 0.89 0.62 3hm2G1 ALA 14 H -0.17 0.31 -0.51 -0.55 8.40 7.48 3hm2G1 ALA 14 HA -0.16 0.08 0.49 -0.75 4.34 3.99 3hm2G1 ALA 14 HB3 -0.57 0.02 0.03 -0.04 1.41 0.84 3hm2G1 ILE 15 H -0.12 0.47 0.02 -0.55 8.25 8.07 3hm2G1 ILE 15 HA 0.10 0.02 0.36 -0.75 4.18 3.90 3hm2G1 ILE 15 HB 0.02 0.09 0.04 -0.04 1.89 2.00 3hm2G1 ILE 15 HG12 0.06 -0.06 0.03 -0.04 1.49 1.48 3hm2G1 ILE 15 HG13 -0.04 0.19 0.15 -0.04 1.21 1.46 3hm2G1 ILE 15 HG23 0.18 0.02 0.05 -0.04 0.93 1.13 3hm2G1 ILE 15 HD13 0.11 -0.02 -0.23 -0.04 0.88 0.70 3hm2G1 SER 16 H -0.04 0.15 -0.96 -0.55 8.46 7.07 3hm2G1 SER 16 HA 0.01 0.09 0.66 -0.75 4.49 4.49 3hm2G1 SER 16 HB2 -0.02 -0.01 0.02 -0.04 3.95 3.90 3hm2G1 SER 16 HB3 -0.04 0.03 0.04 -0.04 3.93 3.92 3hm2G1 ALA 17 H -0.01 0.33 -0.03 -0.55 8.40 8.15 3hm2G1 ALA 17 HA 0.04 0.04 0.58 -0.75 4.34 4.25 3hm2G1 ALA 17 HB3 0.05 -0.02 0.11 -0.04 1.41 1.51 3hm2G1 LEU 18 H 0.05 0.21 -0.49 -0.55 8.37 7.60 3hm2G1 LEU 18 HA 0.11 0.08 0.42 -0.75 4.35 4.21 3hm2G1 LEU 18 HB2 0.24 -0.02 0.01 -0.04 1.64 1.83 3hm2G1 LEU 18 HB3 0.54 -0.02 -0.10 -0.04 1.64 2.01 3hm2G1 LEU 18 HG -0.01 0.01 -0.22 -0.04 1.64 1.38 3hm2G1 LEU 18 HD13 -0.19 -0.05 -0.34 -0.04 0.93 0.30 3hm2G1 LEU 18 HD23 -0.09 -0.01 -0.18 -0.04 0.89 0.57 3hm2G1 ALA 19 H 0.07 0.23 -0.31 -0.55 8.40 7.85 3hm2G1 ALA 19 HA 0.00 0.02 0.31 -0.75 4.34 3.92 3hm2G1 ALA 19 HB3 0.02 0.03 -0.14 -0.04 1.41 1.27 3hm2G1 PRO 20 HA -0.36 0.06 0.18 -0.51 4.44 3.81 3hm2G1 PRO 20 HB2 -0.68 -0.01 0.14 -0.04 2.28 1.68 3hm2G1 PRO 20 HB3 -2.24 0.05 0.06 -0.04 2.02 -0.15 3hm2G1 PRO 20 HG2 -0.27 -0.01 0.09 -0.04 2.03 1.80 3hm2G1 PRO 20 HG3 0.08 -0.03 -0.03 -0.04 2.03 2.01 3hm2G1 PRO 20 HD2 -0.09 0.07 0.13 -0.04 3.68 3.74 3hm2G1 PRO 20 HD3 0.10 0.16 -0.01 -0.04 3.65 3.86 3hm2G1 LYS 21 H -0.10 0.19 0.16 -0.55 8.42 8.11 3hm2G1 LYS 21 HA -0.12 0.13 0.60 -0.75 4.32 4.17 3hm2G1 LYS 21 HB2 -0.04 -0.00 0.12 -0.04 1.87 1.91 3hm2G1 LYS 21 HB3 -0.05 -0.04 0.13 -0.04 1.79 1.78 3hm2G1 LYS 21 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.39 3hm2G1 LYS 21 HG3 -0.02 0.18 0.10 -0.04 1.46 1.67 3hm2G1 LYS 21 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.66 3hm2G1 LYS 21 HD3 -0.02 -0.07 0.04 -0.04 1.68 1.59 3hm2G1 LYS 21 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.90 3hm2G1 LYS 21 HE3 0.00 0.11 0.02 -0.04 2.99 3.09 3hm2G1 GLU 24 HA 0.08 -0.11 0.20 -0.75 4.29 3.70 3hm2G1 GLU 24 HB2 -0.01 0.21 -2.24 -0.04 2.09 0.00 3hm2G1 GLU 24 HB3 0.03 -0.08 0.10 -0.04 1.99 2.00 3hm2G1 GLU 24 HG2 0.38 -0.03 -0.30 -0.04 2.34 2.35 3hm2G1 GLU 24 HG3 0.11 -0.01 -0.16 -0.04 2.34 2.24 3hm2G1 THR 25 H 0.10 0.08 0.14 -0.55 8.28 8.05 3hm2G1 THR 25 HA 0.22 0.29 0.52 -0.75 4.39 4.67 3hm2G1 THR 25 HB 0.04 -0.09 0.20 -0.04 4.32 4.43 3hm2G1 THR 25 HG23 0.16 -0.01 -0.23 -0.04 1.22 1.09 3hm2G1 LEU 26 H 0.17 0.53 0.45 -0.55 8.37 8.98 3hm2G1 LEU 26 HA -0.14 0.21 0.98 -0.75 4.35 4.65 3hm2G1 LEU 26 HB2 -1.03 0.05 -0.08 -0.04 1.64 0.53 3hm2G1 LEU 26 HB3 -0.85 0.10 0.09 -0.04 1.64 0.93 3hm2G1 LEU 26 HG -0.26 0.05 -0.50 -0.04 1.64 0.89 3hm2G1 LEU 26 HD13 -0.58 -0.03 -0.29 -0.04 0.93 -0.01 3hm2G1 LEU 26 HD23 -1.01 -0.03 -0.22 -0.04 0.89 -0.42 3hm2G1 TRP 27 H 0.05 0.54 0.26 -0.55 7.97 8.27 3hm2G1 TRP 27 HA 0.01 0.23 1.12 -0.75 4.62 5.23 3hm2G1 TRP 27 HB2 -0.02 0.05 0.23 -0.04 3.23 3.45 3hm2G1 TRP 27 HB3 0.29 -0.07 -0.03 -0.04 3.23 3.38 3hm2G1 TRP 27 HD1 0.01 0.09 -0.55 -0.04 7.22 6.72 3hm2G1 TRP 27 HE1 0.04 -0.03 -0.20 -0.04 10.20 9.98 3hm2G1 TRP 27 HE3 -0.66 -0.11 -0.05 -0.04 7.59 6.73 3hm2G1 TRP 27 HZ2 0.03 0.12 -0.14 -0.04 7.44 7.41 3hm2G1 TRP 27 HZ3 -1.52 -0.05 -0.02 -0.04 7.13 5.50 3hm2G1 TRP 27 HH2 -0.16 0.18 0.03 -0.04 7.19 7.20 3hm2G1 ASP 28 H 0.08 0.55 0.20 -0.55 8.40 8.68 3hm2G1 ASP 28 HA 0.17 0.26 1.04 -0.75 4.63 5.34 3hm2G1 ASP 28 HB2 0.01 0.04 -0.03 -0.04 2.71 2.69 3hm2G1 ASP 28 HB3 0.03 -0.12 0.13 -0.04 2.70 2.70 3hm2G1 ILE 29 H 0.17 0.78 0.31 -0.55 8.25 8.95 3hm2G1 ILE 29 HA 0.33 0.12 1.06 -0.75 4.18 4.93 3hm2G1 ILE 29 HB 0.16 0.05 0.17 -0.04 1.89 2.23 3hm2G1 ILE 29 HG12 0.28 -0.04 -0.06 -0.04 1.49 1.62 3hm2G1 ILE 29 HG13 0.49 -0.03 -0.43 -0.04 1.21 1.19 3hm2G1 ILE 29 HG23 0.14 -0.03 -0.10 -0.04 0.93 0.90 3hm2G1 ILE 29 HD13 0.22 0.04 -0.10 -0.04 0.88 0.99 3hm2G1 GLY 30 H 0.12 0.34 0.25 -0.55 8.43 8.59 3hm2G1 GLY 30 HA2 0.05 -0.01 0.37 -0.51 4.01 3.91 3hm2G1 GLY 30 HA3 0.04 0.18 0.41 -0.51 4.01 4.12 3hm2G1 GLY 31 H 0.01 0.32 0.11 -0.55 8.43 8.32 3hm2G1 GLY 31 HA2 0.03 -0.08 0.16 -0.51 4.01 3.60 3hm2G1 GLY 31 HA3 0.03 0.07 0.19 -0.51 4.01 3.79 3hm2G1 GLY 32 H 0.03 0.04 0.05 -0.55 8.43 8.01 3hm2G1 GLY 32 HA2 0.03 0.01 0.29 -0.51 4.01 3.82 3hm2G1 GLY 32 HA3 0.05 0.07 0.19 -0.51 4.01 3.81 3hm2G1 SER 33 H 0.04 -0.03 -0.20 -0.55 8.46 7.73 3hm2G1 SER 33 HA 0.07 -0.00 0.09 -0.75 4.49 3.89 3hm2G1 SER 33 HB2 0.03 -0.06 -0.18 -0.04 3.95 3.70 3hm2G1 SER 33 HB3 0.07 0.14 -0.09 -0.04 3.93 4.02 3hm2G1 GLY 34 H 0.04 0.01 0.10 -0.55 8.43 8.04 3hm2G1 GLY 34 HA2 0.00 0.04 0.48 -0.51 4.01 4.02 3hm2G1 GLY 34 HA3 0.01 0.20 0.28 -0.51 4.01 3.99 3hm2G1 SER 35 H 0.05 0.51 0.20 -0.55 8.46 8.67 3hm2G1 SER 35 HA 0.03 0.13 0.24 -0.75 4.49 4.13 3hm2G1 SER 35 HB2 0.04 0.06 0.14 -0.04 3.95 4.14 3hm2G1 SER 35 HB3 0.06 -0.03 0.15 -0.04 3.93 4.07 3hm2G1 ILE 36 H 0.07 0.09 0.00 -0.55 8.25 7.86 3hm2G1 ILE 36 HA 0.01 0.20 0.48 -0.75 4.18 4.12 3hm2G1 ILE 36 HB 0.05 -0.03 -0.03 -0.04 1.89 1.84 3hm2G1 ILE 36 HG12 -0.31 0.06 -0.01 -0.04 1.49 1.19 3hm2G1 ILE 36 HG13 -0.03 0.01 -0.03 -0.04 1.21 1.12 3hm2G1 ILE 36 HG23 -0.25 0.04 -0.02 -0.04 0.93 0.66 3hm2G1 ILE 36 HD13 0.30 -0.02 -0.00 -0.04 0.88 1.11 3hm2G1 ALA 37 H 0.03 -0.02 -0.46 -0.55 8.40 7.41 3hm2G1 ALA 37 HA -0.03 0.18 0.46 -0.75 4.34 4.20 3hm2G1 ALA 37 HB3 0.00 0.02 -0.05 -0.04 1.41 1.34 3hm2G1 ILE 38 H 0.04 0.51 -0.04 -0.55 8.25 8.22 3hm2G1 ILE 38 HA 0.06 0.07 0.31 -0.75 4.18 3.88 3hm2G1 ILE 38 HB 0.03 0.11 0.07 -0.04 1.89 2.06 3hm2G1 ILE 38 HG12 0.02 -0.05 -0.08 -0.04 1.49 1.34 3hm2G1 ILE 38 HG13 0.02 -0.10 0.06 -0.04 1.21 1.15 3hm2G1 ILE 38 HG23 0.03 0.01 -0.11 -0.04 0.93 0.81 3hm2G1 ILE 38 HD13 0.01 0.01 -0.17 -0.04 0.88 0.69 3hm2G1 GLU 39 H 0.08 0.09 -0.63 -0.55 8.60 7.60 3hm2G1 GLU 39 HA 0.05 0.13 0.48 -0.75 4.29 4.19 3hm2G1 GLU 39 HB2 0.04 0.21 0.13 -0.04 2.09 2.43 3hm2G1 GLU 39 HB3 0.06 -0.02 0.04 -0.04 1.99 2.03 3hm2G1 GLU 39 HG2 0.01 -0.04 -0.06 -0.04 2.34 2.21 3hm2G1 GLU 39 HG3 0.03 0.03 -0.05 -0.04 2.34 2.31 3hm2G1 TRP 40 H 0.27 0.28 -0.32 -0.55 7.97 7.66 3hm2G1 TRP 40 HA -0.02 0.09 0.63 -0.75 4.62 4.56 3hm2G1 TRP 40 HB2 -0.03 -0.06 0.09 -0.04 3.23 3.18 3hm2G1 TRP 40 HB3 -0.01 0.27 0.23 -0.04 3.23 3.68 3hm2G1 TRP 40 HD1 0.01 0.06 -0.37 -0.04 7.22 6.88 3hm2G1 TRP 40 HE1 0.02 0.21 -0.01 -0.04 10.20 10.39 3hm2G1 TRP 40 HE3 -0.03 -0.05 -0.04 -0.04 7.59 7.43 3hm2G1 TRP 40 HZ2 0.00 0.29 -0.14 -0.04 7.44 7.54 3hm2G1 TRP 40 HZ3 -0.02 0.11 -0.20 -0.04 7.13 6.98 3hm2G1 TRP 40 HH2 -0.02 0.03 -0.12 -0.04 7.19 7.04 3hm2G1 LEU 41 H 0.26 0.30 -0.24 -0.55 8.37 8.15 3hm2G1 LEU 41 HA 0.07 0.09 0.44 -0.75 4.35 4.20 3hm2G1 LEU 41 HB2 0.11 -0.03 0.06 -0.04 1.64 1.74 3hm2G1 LEU 41 HB3 0.08 0.02 -0.08 -0.04 1.64 1.62 3hm2G1 LEU 41 HG 0.29 0.12 -0.09 -0.04 1.64 1.92 3hm2G1 LEU 41 HD13 0.08 -0.06 -0.24 -0.04 0.93 0.67 3hm2G1 LEU 41 HD23 0.20 -0.01 -0.29 -0.04 0.89 0.75 3hm2G1 ARG 42 H 0.06 0.27 -0.25 -0.55 8.46 7.99 3hm2G1 ARG 42 HA 0.00 0.05 0.43 -0.75 4.34 4.06 3hm2G1 ARG 42 HB2 0.02 0.05 0.16 -0.04 1.90 2.09 3hm2G1 ARG 42 HB3 0.03 -0.01 0.11 -0.04 1.80 1.89 3hm2G1 ARG 42 HG2 -0.00 0.04 -0.07 -0.04 1.67 1.60 3hm2G1 ARG 42 HG3 0.00 -0.03 0.05 -0.04 1.67 1.65 3hm2G1 ARG 42 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 3hm2G1 ARG 42 HD3 -0.00 -0.06 -0.04 -0.04 3.22 3.08 3hm2G1 SER 43 H -0.01 -0.00 -0.73 -0.55 8.46 7.17 3hm2G1 SER 43 HA -0.05 -0.01 0.45 -0.75 4.49 4.13 3hm2G1 SER 43 HB2 -0.05 -0.09 0.07 -0.04 3.95 3.83 3hm2G1 SER 43 HB3 -0.03 0.11 0.24 -0.04 3.93 4.22 3hm2G1 THR 44 H -0.23 0.32 -0.03 -0.55 8.28 7.79 3hm2G1 THR 44 HA -0.15 0.08 0.55 -0.75 4.39 4.11 3hm2G1 THR 44 HB -0.24 0.10 -0.12 -0.04 4.32 4.02 3hm2G1 THR 44 HG23 -0.29 -0.04 0.00 -0.04 1.22 0.85 3hm2G1 PRO 45 HA -0.05 0.10 0.63 -0.51 4.44 4.61 3hm2G1 PRO 45 HB2 -0.05 0.01 -0.06 -0.04 2.28 2.14 3hm2G1 PRO 45 HB3 -0.04 -0.01 0.07 -0.04 2.02 2.00 3hm2G1 PRO 45 HG2 -0.07 0.01 0.07 -0.04 2.03 2.01 3hm2G1 PRO 45 HG3 -0.06 0.03 0.08 -0.04 2.03 2.04 3hm2G1 PRO 45 HD2 -0.12 0.12 0.17 -0.04 3.68 3.81 3hm2G1 PRO 45 HD3 -0.12 0.13 0.23 -0.04 3.65 3.85 3hm2G1 GLN 46 H -0.03 0.19 0.16 -0.55 8.47 8.24 3hm2G1 GLN 46 HA -0.01 0.00 0.32 -0.75 4.36 3.92 3hm2G1 GLN 46 HB2 -0.03 0.17 -0.14 -0.04 2.15 2.11 3hm2G1 GLN 46 HB3 -0.01 -0.05 0.06 -0.04 2.02 1.98 3hm2G1 GLN 46 HG2 -0.02 -0.02 -0.07 -0.04 2.40 2.25 3hm2G1 GLN 46 HG3 -0.03 -0.26 -0.46 -0.04 2.39 1.59 3hm2G1 GLN 46 HE21 -0.03 -0.03 -0.05 -0.04 6.97 6.83 3hm2G1 GLN 46 HE22 -0.03 -0.03 -0.06 -0.04 7.69 7.52 3hm2G1 THR 47 H -0.06 0.05 -0.81 -0.55 8.28 6.91 3hm2G1 THR 47 HA -0.00 0.24 0.77 -0.75 4.39 4.64 3hm2G1 THR 47 HB 0.03 -0.03 -0.06 -0.04 4.32 4.22 3hm2G1 THR 47 HG23 -0.39 0.04 0.04 -0.04 1.22 0.87 3hm2G1 THR 48 H 0.24 0.36 0.06 -0.55 8.28 8.39 3hm2G1 THR 48 HA 0.12 0.26 0.81 -0.75 4.39 4.83 3hm2G1 THR 48 HB 0.10 -0.02 -0.04 -0.04 4.32 4.32 3hm2G1 THR 48 HG23 0.08 0.05 -0.13 -0.04 1.22 1.17 3hm2G1 ALA 49 H 0.11 0.40 0.21 -0.55 8.40 8.57 3hm2G1 ALA 49 HA 0.12 0.23 1.00 -0.75 4.34 4.94 3hm2G1 ALA 49 HB3 0.08 -0.01 -0.08 -0.04 1.41 1.36 3hm2G1 VAL 50 H 0.07 0.63 0.37 -0.55 8.24 8.77 3hm2G1 VAL 50 HA -0.22 0.14 1.03 -0.75 4.13 4.32 3hm2G1 VAL 50 HB -0.63 -0.00 0.11 -0.04 2.12 1.56 3hm2G1 VAL 50 HG13 -0.77 -0.00 -0.15 -0.04 0.97 0.01 3hm2G1 VAL 50 HG23 0.06 0.02 -0.19 -0.04 0.95 0.80 3hm2G1 CYS 51 H -0.36 0.84 0.38 -0.55 8.50 8.80 3hm2G1 CYS 51 HA -0.31 0.18 1.03 -0.75 4.58 4.73 3hm2G1 CYS 51 HB2 -0.18 0.12 0.19 -0.04 2.97 3.06 3hm2G1 CYS 51 HB3 -0.14 -0.04 -0.14 -0.04 2.97 2.61 3hm2G1 PHE 52 H 0.00 0.53 0.25 -0.55 8.34 8.58 3hm2G1 PHE 52 HA -0.09 0.48 0.90 -0.75 4.62 5.15 3hm2G1 PHE 52 HB2 -0.00 -0.16 0.33 -0.04 3.15 3.27 3hm2G1 PHE 52 HB3 -0.12 -0.12 0.13 -0.04 3.06 2.91 3hm2G1 PHE 52 HD2 -0.07 0.13 -0.25 -0.04 7.28 7.05 3hm2G1 PHE 52 HE2 -0.41 0.04 -0.24 -0.04 7.38 6.73 3hm2G1 PHE 52 HZ -1.98 0.10 -0.16 -0.04 7.32 5.24 3hm2G1 GLU 53 H -0.04 0.46 -0.15 -0.55 8.60 8.32 3hm2G1 GLU 53 HA 0.02 -0.01 0.87 -0.75 4.29 4.42 3hm2G1 GLU 53 HB2 -0.02 0.11 -0.04 -0.04 2.09 2.10 3hm2G1 GLU 53 HB3 -0.03 0.14 0.01 -0.04 1.99 2.07 3hm2G1 GLU 53 HG2 -0.01 0.09 -0.23 -0.04 2.34 2.16 3hm2G1 GLU 53 HG3 -0.01 0.00 -0.23 -0.04 2.34 2.06 3hm2G1 ILE 54 H 0.01 0.10 0.11 -0.55 8.25 7.92 3hm2G1 ILE 54 HA -0.01 0.06 0.45 -0.75 4.18 3.93 3hm2G1 ILE 54 HB -0.00 -0.06 0.12 -0.04 1.89 1.90 3hm2G1 ILE 54 HG12 -0.00 0.06 0.08 -0.04 1.49 1.59 3hm2G1 ILE 54 HG13 0.01 -0.07 0.20 -0.04 1.21 1.31 3hm2G1 ILE 54 HG23 -0.01 0.01 -0.01 -0.04 0.93 0.88 3hm2G1 ILE 54 HD13 0.01 0.01 0.06 -0.04 0.88 0.91 3hm2G1 SER 55 H -0.00 0.02 -0.02 -0.55 8.46 7.92 3hm2G1 SER 55 HA -0.01 0.26 0.56 -0.75 4.49 4.55 3hm2G1 SER 55 HB2 -0.00 0.10 0.09 -0.04 3.95 4.10 3hm2G1 SER 55 HB3 -0.00 0.05 0.09 -0.04 3.93 4.02 3hm2G1 GLU 56 H -0.01 0.20 0.19 -0.55 8.60 8.44 3hm2G1 GLU 56 HA -0.01 0.19 0.41 -0.75 4.29 4.12 3hm2G1 GLU 56 HB2 -0.01 0.04 0.19 -0.04 2.09 2.27 3hm2G1 GLU 56 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 3hm2G1 GLU 56 HG2 -0.01 0.00 0.03 -0.04 2.34 2.32 3hm2G1 GLU 56 HG3 -0.01 0.06 0.05 -0.04 2.34 2.40 3hm2G1 GLU 57 H -0.01 0.12 0.01 -0.55 8.60 8.17 3hm2G1 GLU 57 HA -0.01 0.13 0.47 -0.75 4.29 4.13 3hm2G1 GLU 57 HB2 -0.00 0.04 0.10 -0.04 2.09 2.18 3hm2G1 GLU 57 HB3 -0.00 -0.06 -0.00 -0.04 1.99 1.89 3hm2G1 GLU 57 HG2 -0.00 0.03 -0.05 -0.04 2.34 2.28 3hm2G1 GLU 57 HG3 -0.00 -0.00 -0.12 -0.04 2.34 2.18 3hm2G1 ARG 58 H -0.01 -0.08 -0.51 -0.55 8.46 7.31 3hm2G1 ARG 58 HA -0.00 0.07 0.38 -0.75 4.34 4.03 3hm2G1 ARG 58 HB2 -0.00 -0.09 0.15 -0.04 1.90 1.92 3hm2G1 ARG 58 HB3 -0.00 0.05 -0.01 -0.04 1.80 1.80 3hm2G1 ARG 58 HG2 0.00 0.07 0.00 -0.04 1.67 1.71 3hm2G1 ARG 58 HG3 0.00 -0.04 0.03 -0.04 1.67 1.63 3hm2G1 ARG 58 HD2 0.01 -0.00 0.03 -0.04 3.22 3.21 3hm2G1 ARG 58 HD3 0.01 0.06 0.02 -0.04 3.22 3.26 3hm2G1 ARG 59 H -0.01 1.03 0.03 -0.55 8.46 8.95 3hm2G1 ARG 59 HA -0.03 -0.01 0.38 -0.75 4.34 3.93 3hm2G1 ARG 59 HB2 -0.02 0.02 0.13 -0.04 1.90 1.99 3hm2G1 ARG 59 HB3 -0.03 0.01 -0.03 -0.04 1.80 1.71 3hm2G1 ARG 59 HG2 -0.04 -0.10 0.01 -0.04 1.67 1.51 3hm2G1 ARG 59 HG3 -0.02 0.02 -0.17 -0.04 1.67 1.46 3hm2G1 ARG 59 HD2 -0.05 0.03 -0.25 -0.04 3.22 2.91 3hm2G1 ARG 59 HD3 -0.04 0.16 -0.12 -0.04 3.22 3.19 3hm2G1 GLU 60 H -0.01 0.82 -0.12 -0.55 8.60 8.73 3hm2G1 GLU 60 HA -0.01 0.01 0.38 -0.75 4.29 3.91 3hm2G1 GLU 60 HB2 -0.01 0.01 0.15 -0.04 2.09 2.21 3hm2G1 GLU 60 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.96 3hm2G1 GLU 60 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.26 3hm2G1 GLU 60 HG3 -0.01 1.04 0.04 -0.04 2.34 3.36 3hm2G1 ARG 61 H -0.01 0.54 -0.31 -0.55 8.46 8.13 3hm2G1 ARG 61 HA -0.00 -0.01 0.49 -0.75 4.34 4.06 3hm2G1 ARG 61 HB2 -0.00 0.05 0.15 -0.04 1.90 2.06 3hm2G1 ARG 61 HB3 -0.00 -0.06 0.03 -0.04 1.80 1.72 3hm2G1 ARG 61 HG2 -0.00 -0.05 -0.03 -0.04 1.67 1.54 3hm2G1 ARG 61 HG3 -0.00 0.18 -0.01 -0.04 1.67 1.80 3hm2G1 ARG 61 HD2 0.00 -0.05 -0.06 -0.04 3.22 3.07 3hm2G1 ARG 61 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 3hm2G1 ILE 62 H -0.01 0.60 0.07 -0.55 8.25 8.36 3hm2G1 ILE 62 HA -0.00 -0.03 0.47 -0.75 4.18 3.87 3hm2G1 ILE 62 HB -0.03 0.13 0.10 -0.04 1.89 2.04 3hm2G1 ILE 62 HG12 -0.01 0.19 0.18 -0.04 1.49 1.81 3hm2G1 ILE 62 HG13 -0.01 0.19 0.11 -0.04 1.21 1.46 3hm2G1 ILE 62 HG23 -0.02 -0.04 -0.02 -0.04 0.93 0.80 3hm2G1 ILE 62 HD13 -0.04 -0.06 -0.01 -0.04 0.88 0.72 3hm2G1 LEU 63 H -0.01 0.44 -0.43 -0.55 8.37 7.82 3hm2G1 LEU 63 HA -0.01 0.01 0.19 -0.75 4.35 3.79 3hm2G1 LEU 63 HB2 -0.02 0.04 0.09 -0.04 1.64 1.71 3hm2G1 LEU 63 HB3 -0.01 0.18 0.17 -0.04 1.64 1.94 3hm2G1 LEU 63 HG -0.01 -0.03 -0.10 -0.04 1.64 1.45 3hm2G1 LEU 63 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 3hm2G1 LEU 63 HD23 -0.01 0.00 0.01 -0.04 0.89 0.84 3hm2G1 SER 64 H -0.01 0.37 0.02 -0.55 8.46 8.29 3hm2G1 SER 64 HA -0.00 0.02 0.66 -0.75 4.49 4.42 3hm2G1 SER 64 HB2 -0.00 0.05 0.14 -0.04 3.95 4.10 3hm2G1 SER 64 HB3 -0.00 0.05 0.06 -0.04 3.93 3.99 3hm2G1 ASN 65 H -0.00 0.64 -0.09 -0.55 8.53 8.53 3hm2G1 ASN 65 HA 0.00 -0.03 0.37 -0.75 4.76 4.35 3hm2G1 ASN 65 HB2 0.00 0.21 0.24 -0.04 2.88 3.29 3hm2G1 ASN 65 HB3 0.00 0.04 -0.04 -0.04 2.79 2.75 3hm2G1 ASN 65 HD21 0.00 -0.06 -0.05 -0.04 7.03 6.88 3hm2G1 ASN 65 HD22 0.00 0.05 -0.03 -0.04 7.74 7.72 3hm2G1 ALA 66 H 0.00 0.22 -0.61 -0.55 8.40 7.47 3hm2G1 ALA 66 HA 0.01 0.16 0.52 -0.75 4.34 4.28 3hm2G1 ALA 66 HB3 0.01 0.01 -0.09 -0.04 1.41 1.30 3hm2G1 ILE 67 H -0.00 0.68 0.16 -0.55 8.25 8.54 3hm2G1 ILE 67 HA 0.00 -0.09 0.51 -0.75 4.18 3.84 3hm2G1 ILE 67 HB -0.00 0.08 0.35 -0.04 1.89 2.28 3hm2G1 ILE 67 HG12 -0.00 -0.08 0.09 -0.04 1.49 1.46 3hm2G1 ILE 67 HG13 -0.00 0.15 0.14 -0.04 1.21 1.45 3hm2G1 ILE 67 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.73 3hm2G1 ILE 67 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 3hm2G1 ASN 68 H 0.00 0.66 -0.16 -0.55 8.53 8.48 3hm2G1 ASN 68 HA 0.00 0.00 0.38 -0.75 4.76 4.39 3hm2G1 ASN 68 HB2 0.00 0.16 -0.02 -0.04 2.88 2.98 3hm2G1 ASN 68 HB3 0.00 -0.05 0.04 -0.04 2.79 2.74 3hm2G1 ASN 68 HD21 -0.00 -0.08 -0.03 -0.04 7.03 6.87 3hm2G1 ASN 68 HD22 -0.00 -0.00 -0.06 -0.04 7.74 7.64 3hm2G1 LEU 69 H 0.00 0.30 -0.84 -0.55 8.37 7.29 3hm2G1 LEU 69 HA 0.00 0.16 0.81 -0.75 4.35 4.57 3hm2G1 LEU 69 HB2 0.01 -0.00 0.21 -0.04 1.64 1.82 3hm2G1 LEU 69 HB3 0.01 -0.01 0.23 -0.04 1.64 1.83 3hm2G1 LEU 69 HG 0.00 0.07 -0.03 -0.04 1.64 1.64 3hm2G1 LEU 69 HD13 0.01 -0.03 0.03 -0.04 0.93 0.90 3hm2G1 LEU 69 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 3hm2G1 GLY 70 H 0.00 0.40 -0.21 -0.55 8.43 8.08 3hm2G1 GLY 70 HA2 0.00 -0.01 0.35 -0.51 4.01 3.84 3hm2G1 GLY 70 HA3 0.00 0.05 0.31 -0.51 4.01 3.87 3hm2G1 VAL 71 H 0.01 0.36 -0.57 -0.55 8.24 7.48 3hm2G1 VAL 71 HA 0.01 0.18 0.32 -0.75 4.13 3.89 3hm2G1 VAL 71 HB 0.02 -0.07 -0.06 -0.04 2.12 1.96 3hm2G1 VAL 71 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.83 3hm2G1 VAL 71 HG23 0.02 0.19 -0.01 -0.04 0.95 1.11 3hm2G1 SER 72 H 0.01 0.15 -0.31 -0.55 8.46 7.76 3hm2G1 SER 72 HA 0.00 0.01 0.03 -0.75 4.49 3.77 3hm2G1 SER 72 HB2 -0.00 0.04 -0.01 -0.04 3.95 3.94 3hm2G1 SER 72 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.89 3hm2G1 ASP 73 H 0.01 0.17 -0.51 -0.55 8.40 7.52 3hm2G1 ASP 73 HA 0.00 0.07 0.44 -0.75 4.63 4.39 3hm2G1 ASP 73 HB2 0.01 0.08 -0.02 -0.04 2.71 2.74 3hm2G1 ASP 73 HB3 0.01 -0.02 0.11 -0.04 2.70 2.75 3hm2G1 ARG 74 H 0.02 0.48 -0.16 -0.55 8.46 8.25 3hm2G1 ARG 74 HA 0.03 0.19 0.96 -0.75 4.34 4.77 3hm2G1 ARG 74 HB2 0.04 0.02 0.11 -0.04 1.90 2.03 3hm2G1 ARG 74 HB3 0.06 0.20 0.31 -0.04 1.80 2.33 3hm2G1 ARG 74 HG2 0.03 0.01 -0.07 -0.04 1.67 1.60 3hm2G1 ARG 74 HG3 0.02 -0.14 -0.23 -0.04 1.67 1.28 3hm2G1 ARG 74 HD2 0.03 0.48 -0.10 -0.04 3.22 3.59 3hm2G1 ARG 74 HD3 0.01 -0.11 -0.02 -0.04 3.22 3.06 3hm2G1 ILE 75 H 0.01 0.35 -0.13 -0.55 8.25 7.93 3hm2G1 ILE 75 HA 0.01 0.27 0.90 -0.75 4.18 4.61 3hm2G1 ILE 75 HB 0.02 0.03 -0.37 -0.04 1.89 1.54 3hm2G1 ILE 75 HG12 -0.05 -0.04 -0.18 -0.04 1.49 1.18 3hm2G1 ILE 75 HG13 -0.00 0.06 -0.06 -0.04 1.21 1.17 3hm2G1 ILE 75 HG23 -0.01 0.01 -0.25 -0.04 0.93 0.63 3hm2G1 ILE 75 HD13 0.01 -0.03 -0.20 -0.04 0.88 0.61 3hm2G1 ALA 76 H -0.08 0.36 0.24 -0.55 8.40 8.38 3hm2G1 ALA 76 HA -0.07 0.16 0.74 -0.75 4.34 4.42 3hm2G1 ALA 76 HB3 -0.12 0.00 0.07 -0.04 1.41 1.32 3hm2G1 VAL 77 H -0.08 0.24 0.04 -0.55 8.24 7.88 3hm2G1 VAL 77 HA -0.17 0.07 0.91 -0.75 4.13 4.19 3hm2G1 VAL 77 HB -0.06 -0.01 0.19 -0.04 2.12 2.20 3hm2G1 VAL 77 HG13 -0.07 -0.01 -0.02 -0.04 0.97 0.84 3hm2G1 VAL 77 HG23 -0.06 0.01 -0.03 -0.04 0.95 0.83 3hm2G1 GLN 78 H -0.35 0.50 0.08 -0.55 8.47 8.16 3hm2G1 GLN 78 HA -0.10 0.12 0.78 -0.75 4.36 4.41 3hm2G1 GLN 78 HB2 -0.35 0.15 -0.01 -0.04 2.15 1.91 3hm2G1 GLN 78 HB3 -0.04 -0.12 0.10 -0.04 2.02 1.92 3hm2G1 GLN 78 HG2 -0.36 -0.10 -0.17 -0.04 2.40 1.74 3hm2G1 GLN 78 HG3 -0.30 0.04 -0.13 -0.04 2.39 1.97 3hm2G1 GLN 78 HE21 -0.05 0.04 -0.04 -0.04 6.97 6.88 3hm2G1 GLN 78 HE22 -0.12 -0.04 -0.09 -0.04 7.69 7.41 3hm2G1 GLN 79 H -0.01 0.09 0.08 -0.55 8.47 8.08 3hm2G1 GLN 79 HA -0.02 0.34 0.76 -0.75 4.36 4.69 3hm2G1 GLN 79 HB2 -0.01 0.01 0.12 -0.04 2.15 2.23 3hm2G1 GLN 79 HB3 -0.02 -0.18 0.21 -0.04 2.02 1.98 3hm2G1 GLN 79 HG2 -0.02 0.05 0.01 -0.04 2.40 2.40 3hm2G1 GLN 79 HG3 -0.02 -0.00 -0.09 -0.04 2.39 2.23 3hm2G1 GLN 79 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.91 3hm2G1 GLN 79 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 3hm2G1 GLY 80 H -0.02 0.11 0.05 -0.55 8.43 8.02 3hm2G1 GLY 80 HA2 0.03 0.06 0.20 -0.51 4.01 3.79 3hm2G1 GLY 80 HA3 -0.04 0.01 0.17 -0.51 4.01 3.64 3hm2G1 ALA 81 H -0.14 0.14 0.13 -0.55 8.40 7.99 3hm2G1 ALA 81 HA -1.02 -0.05 0.56 -0.75 4.34 3.07 3hm2G1 ALA 81 HB3 -0.52 0.05 0.07 -0.04 1.41 0.96 3hm2G1 PRO 82 HA -1.32 0.06 0.30 -0.51 4.44 2.96 3hm2G1 PRO 82 HB2 -0.05 0.05 -0.00 -0.04 2.28 2.23 3hm2G1 PRO 82 HB3 0.03 0.14 0.10 -0.04 2.02 2.25 3hm2G1 PRO 82 HG2 -0.03 0.03 -0.10 -0.04 2.03 1.88 3hm2G1 PRO 82 HG3 -0.03 -0.08 -0.75 -0.04 2.03 1.13 3hm2G1 PRO 82 HD2 -0.13 0.05 0.08 -0.04 3.68 3.64 3hm2G1 PRO 82 HD3 -0.10 0.25 0.62 -0.04 3.65 4.38 3hm2G1 ARG 83 H -0.29 0.21 -0.01 -0.55 8.46 7.80 3hm2G1 ARG 83 HA -0.11 0.17 0.41 -0.75 4.34 4.06 3hm2G1 ARG 83 HB2 -0.11 -0.00 0.02 -0.04 1.90 1.76 3hm2G1 ARG 83 HB3 -0.10 0.03 -0.03 -0.04 1.80 1.67 3hm2G1 ARG 83 HG2 -0.05 0.02 0.01 -0.04 1.67 1.62 3hm2G1 ARG 83 HG3 -0.04 -0.01 -0.01 -0.04 1.67 1.57 3hm2G1 ARG 83 HD2 -0.04 -0.00 0.20 -0.04 3.22 3.34 3hm2G1 ARG 83 HD3 -0.02 0.02 0.03 -0.04 3.22 3.20 3hm2G1 ALA 84 H -0.34 0.28 -0.03 -0.55 8.40 7.76 3hm2G1 ALA 84 HA -0.05 0.16 0.71 -0.75 4.34 4.41 3hm2G1 ALA 84 HB3 -0.02 -0.00 -0.21 -0.04 1.41 1.14 3hm2G1 PHE 85 H -0.49 0.09 -0.41 -0.55 8.34 6.98 3hm2G1 PHE 85 HA -0.26 0.10 0.36 -0.75 4.62 4.06 3hm2G1 PHE 85 HB2 -0.02 0.08 -0.12 -0.04 3.15 3.05 3hm2G1 PHE 85 HB3 0.14 0.18 -0.05 -0.04 3.06 3.29 3hm2G1 PHE 85 HD2 -0.84 0.08 -0.15 -0.04 7.28 6.32 3hm2G1 PHE 85 HE2 -1.15 0.02 -0.05 -0.04 7.38 6.17 3hm2G1 PHE 85 HZ -0.23 -0.03 -0.02 -0.04 7.32 7.00 3hm2G1 ASP 86 H 0.06 0.11 -0.45 -0.55 8.40 7.57 3hm2G1 ASP 86 HA 0.11 0.17 0.39 -0.75 4.63 4.54 3hm2G1 ASP 86 HB2 0.03 0.02 -0.04 -0.04 2.71 2.68 3hm2G1 ASP 86 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.69 3hm2G1 ASP 87 H 0.05 0.16 -0.53 -0.55 8.40 7.52 3hm2G1 ASP 87 HA 0.03 0.02 0.31 -0.75 4.63 4.24 3hm2G1 ASP 87 HB2 0.03 0.14 0.04 -0.04 2.71 2.88 3hm2G1 ASP 87 HB3 0.01 -0.06 0.14 -0.04 2.70 2.75 3hm2G1 VAL 88 H 0.11 0.37 -1.25 -0.55 8.24 6.92 3hm2G1 VAL 88 HA 0.08 0.08 0.77 -0.75 4.13 4.30 3hm2G1 VAL 88 HB 0.12 0.17 0.11 -0.04 2.12 2.48 3hm2G1 VAL 88 HG13 0.21 -0.02 -0.15 -0.04 0.97 0.97 3hm2G1 VAL 88 HG23 -0.00 -0.02 -0.23 -0.04 0.95 0.66 3hm2G1 PRO 89 HA 0.08 0.04 0.27 -0.51 4.44 4.32 3hm2G1 PRO 89 HB2 0.07 -0.02 0.06 -0.04 2.28 2.35 3hm2G1 PRO 89 HB3 0.05 -0.02 0.06 -0.04 2.02 2.07 3hm2G1 PRO 89 HG2 0.05 -0.01 0.06 -0.04 2.03 2.10 3hm2G1 PRO 89 HG3 0.05 0.02 0.05 -0.04 2.03 2.11 3hm2G1 PRO 89 HD2 0.08 0.05 0.14 -0.04 3.68 3.91 3hm2G1 PRO 89 HD3 0.06 0.25 0.10 -0.04 3.65 4.02 3hm2G1 ASP 90 H 0.17 -0.03 -0.27 -0.55 8.40 7.71 3hm2G1 ASP 90 HA 0.05 0.09 0.24 -0.75 4.63 4.25 3hm2G1 ASP 90 HB2 0.12 0.01 -0.16 -0.04 2.71 2.64 3hm2G1 ASP 90 HB3 0.03 0.02 0.09 -0.04 2.70 2.79 3hm2G1 ASN 91 H -0.06 0.12 0.17 -0.55 8.53 8.22 3hm2G1 ASN 91 HA -0.42 0.16 0.73 -0.75 4.76 4.48 3hm2G1 ASN 91 HB2 -0.18 -0.17 0.18 -0.04 2.88 2.67 3hm2G1 ASN 91 HB3 -0.31 0.71 0.28 -0.04 2.79 3.43 3hm2G1 ASN 91 HD21 -0.09 -0.11 0.02 -0.04 7.03 6.81 3hm2G1 ASN 91 HD22 -0.17 0.12 0.01 -0.04 7.74 7.66 3hm2G1 PRO 92 HA -0.25 -0.01 0.31 -0.51 4.44 3.98 3hm2G1 PRO 92 HB2 -0.51 0.07 0.04 -0.04 2.28 1.84 3hm2G1 PRO 92 HB3 -1.44 -0.08 -0.11 -0.04 2.02 0.35 3hm2G1 PRO 92 HG2 -0.70 0.05 -0.28 -0.04 2.03 1.06 3hm2G1 PRO 92 HG3 -1.42 -0.04 -0.08 -0.04 2.03 0.45 3hm2G1 PRO 92 HD2 -0.97 0.24 -0.01 -0.04 3.68 2.89 3hm2G1 PRO 92 HD3 -2.39 0.09 0.05 -0.04 3.65 1.35 3hm2G1 ASP 93 H -0.11 0.39 0.32 -0.55 8.40 8.46 3hm2G1 ASP 93 HA -0.13 0.11 0.75 -0.75 4.63 4.61 3hm2G1 ASP 93 HB2 0.06 0.09 0.06 -0.04 2.71 2.88 3hm2G1 ASP 93 HB3 -0.00 -0.01 0.09 -0.04 2.70 2.73 3hm2G1 VAL 94 H -0.16 0.39 0.33 -0.55 8.24 8.24 3hm2G1 VAL 94 HA -0.14 0.34 1.03 -0.75 4.13 4.61 3hm2G1 VAL 94 HB -0.33 -0.12 -0.04 -0.04 2.12 1.59 3hm2G1 VAL 94 HG13 -0.09 -0.05 -0.03 -0.04 0.97 0.75 3hm2G1 VAL 94 HG23 0.26 0.04 -0.28 -0.04 0.95 0.92 3hm2G1 ILE 95 H -0.10 0.37 0.24 -0.55 8.25 8.21 3hm2G1 ILE 95 HA 0.02 0.06 0.87 -0.75 4.18 4.38 3hm2G1 ILE 95 HB -0.06 0.04 0.07 -0.04 1.89 1.90 3hm2G1 ILE 95 HG12 -0.06 -0.08 0.07 -0.04 1.49 1.39 3hm2G1 ILE 95 HG13 -0.32 0.10 -0.74 -0.04 1.21 0.21 3hm2G1 ILE 95 HG23 0.09 -0.04 -0.24 -0.04 0.93 0.70 3hm2G1 ILE 95 HD13 -0.36 -0.00 -0.18 -0.04 0.88 0.30 3hm2G1 PHE 96 H 0.13 0.63 0.37 -0.55 8.34 8.91 3hm2G1 PHE 96 HA 0.01 0.46 1.19 -0.75 4.62 5.53 3hm2G1 PHE 96 HB2 -0.09 0.03 -0.00 -0.04 3.15 3.05 3hm2G1 PHE 96 HB3 -0.05 -0.12 0.14 -0.04 3.06 3.00 3hm2G1 PHE 96 HD2 0.02 -0.02 -0.11 -0.04 7.28 7.13 3hm2G1 PHE 96 HE2 0.05 -0.01 -0.22 -0.04 7.38 7.16 3hm2G1 PHE 96 HZ 0.05 0.01 -0.13 -0.04 7.32 7.21 3hm2G1 ILE 97 H -0.20 0.69 0.34 -0.55 8.25 8.54 3hm2G1 ILE 97 HA -0.09 0.23 1.03 -0.75 4.18 4.60 3hm2G1 ILE 97 HB 0.03 0.02 0.22 -0.04 1.89 2.12 3hm2G1 ILE 97 HG12 0.12 -0.02 -0.02 -0.04 1.49 1.54 3hm2G1 ILE 97 HG13 0.12 0.06 -0.21 -0.04 1.21 1.14 3hm2G1 ILE 97 HG23 0.04 -0.03 -0.08 -0.04 0.93 0.81 3hm2G1 ILE 97 HD13 0.33 0.00 -0.06 -0.04 0.88 1.11 3hm2G1 GLY 98 H -0.22 0.54 0.07 -0.55 8.43 8.28 3hm2G1 GLY 98 HA2 -0.90 0.03 0.09 -0.51 4.01 2.71 3hm2G1 GLY 98 HA3 -0.10 0.13 0.14 -0.51 4.01 3.67 3hm2G1 GLY 99 H -0.09 0.27 -0.15 -0.55 8.43 7.92 3hm2G1 GLY 99 HA2 -0.01 0.18 0.27 -0.51 4.01 3.94 3hm2G1 GLY 99 HA3 0.01 0.08 0.62 -0.51 4.01 4.21 3hm2G1 GLY 100 H 0.01 0.11 0.20 -0.55 8.43 8.20 3hm2G1 GLY 100 HA2 0.01 -0.00 0.45 -0.51 4.01 3.96 3hm2G1 GLY 100 HA3 0.01 0.10 0.64 -0.51 4.01 4.26 3hm2G1 LEU 101 H -0.00 0.11 0.05 -0.55 8.37 7.99 3hm2G1 LEU 101 HA 0.03 0.17 0.57 -0.75 4.35 4.36 3hm2G1 LEU 101 HB2 -0.03 -0.08 0.15 -0.04 1.64 1.64 3hm2G1 LEU 101 HB3 -0.07 0.10 0.15 -0.04 1.64 1.78 3hm2G1 LEU 101 HG 0.02 -0.05 -0.02 -0.04 1.64 1.55 3hm2G1 LEU 101 HD13 0.00 0.08 -0.01 -0.04 0.93 0.97 3hm2G1 LEU 101 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 3hm2G1 THR 102 H 0.01 -0.10 -0.89 -0.55 8.28 6.75 3hm2G1 THR 102 HA -0.01 0.25 0.53 -0.75 4.39 4.41 3hm2G1 THR 102 HB -0.00 0.05 -0.10 -0.04 4.32 4.23 3hm2G1 THR 102 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.07 3hm2G1 ALA 103 H 0.02 0.15 -0.06 -0.55 8.40 7.96 3hm2G1 ALA 103 HA 0.01 0.09 0.35 -0.75 4.34 4.03 3hm2G1 ALA 103 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 3hm2G1 PRO 104 HA 0.03 0.03 0.47 -0.51 4.44 4.46 3hm2G1 PRO 104 HB2 0.01 0.02 0.09 -0.04 2.28 2.35 3hm2G1 PRO 104 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 3hm2G1 PRO 104 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 3hm2G1 PRO 104 HG3 0.01 0.09 0.12 -0.04 2.03 2.21 3hm2G1 PRO 104 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 3hm2G1 PRO 104 HD3 0.00 0.13 0.24 -0.04 3.65 3.98 3hm2G1 GLY 105 H 0.06 0.17 0.18 -0.55 8.43 8.30 3hm2G1 GLY 105 HA2 0.07 0.01 0.34 -0.51 4.01 3.92 3hm2G1 GLY 105 HA3 0.04 0.15 0.27 -0.51 4.01 3.96 3hm2G1 VAL 106 H 0.07 0.34 -0.73 -0.55 8.24 7.38 3hm2G1 VAL 106 HA 0.05 0.04 0.21 -0.75 4.13 3.68 3hm2G1 VAL 106 HB 0.10 0.05 -0.01 -0.04 2.12 2.22 3hm2G1 VAL 106 HG13 0.10 -0.02 -0.20 -0.04 0.97 0.80 3hm2G1 VAL 106 HG23 -0.01 0.04 -0.29 -0.04 0.95 0.65 3hm2G1 PHE 107 H 0.24 0.16 -0.08 -0.55 8.34 8.10 3hm2G1 PHE 107 HA 0.12 0.12 0.36 -0.75 4.62 4.47 3hm2G1 PHE 107 HB2 0.04 0.03 0.05 -0.04 3.15 3.23 3hm2G1 PHE 107 HB3 0.02 -0.04 0.06 -0.04 3.06 3.06 3hm2G1 PHE 107 HD2 0.02 -0.04 -0.15 -0.04 7.28 7.07 3hm2G1 PHE 107 HE2 -0.27 0.05 -0.12 -0.04 7.38 7.00 3hm2G1 PHE 107 HZ -1.39 0.09 -0.11 -0.04 7.32 5.87 3hm2G1 ALA 108 H 0.23 -0.04 -0.26 -0.55 8.40 7.78 3hm2G1 ALA 108 HA 0.12 0.10 0.26 -0.75 4.34 4.06 3hm2G1 ALA 108 HB3 0.13 0.00 0.03 -0.04 1.41 1.53 3hm2G1 ALA 109 H 0.12 0.48 -0.16 -0.55 8.40 8.29 3hm2G1 ALA 109 HA 0.09 0.07 0.50 -0.75 4.34 4.24 3hm2G1 ALA 109 HB3 0.22 -0.00 0.09 -0.04 1.41 1.67 3hm2G1 ALA 110 H 0.14 0.40 -0.18 -0.55 8.40 8.22 3hm2G1 ALA 110 HA -0.45 0.05 0.47 -0.75 4.34 3.66 3hm2G1 ALA 110 HB3 -0.04 -0.02 0.10 -0.04 1.41 1.41 3hm2G1 TRP 111 H -0.24 0.76 -0.03 -0.55 7.97 7.91 3hm2G1 TRP 111 HA -0.44 0.03 0.27 -0.75 4.62 3.73 3hm2G1 TRP 111 HB2 -1.45 -0.07 0.01 -0.04 3.23 1.68 3hm2G1 TRP 111 HB3 -0.58 0.05 0.03 -0.04 3.23 2.69 3hm2G1 TRP 111 HD1 -0.27 -0.02 -0.18 -0.04 7.22 6.71 3hm2G1 TRP 111 HE1 -0.40 0.01 -0.08 -0.04 10.20 9.69 3hm2G1 TRP 111 HE3 -0.27 -0.05 -0.10 -0.04 7.59 7.14 3hm2G1 TRP 111 HZ2 0.05 0.07 -0.03 -0.04 7.44 7.49 3hm2G1 TRP 111 HZ3 -0.12 -0.02 -0.15 -0.04 7.13 6.81 3hm2G1 TRP 111 HH2 0.03 0.01 -0.13 -0.04 7.19 7.05 3hm2G1 LYS 112 H -0.02 0.37 -0.24 -0.55 8.42 7.97 3hm2G1 LYS 112 HA -0.11 0.04 0.36 -0.75 4.32 3.85 3hm2G1 LYS 112 HB2 0.00 -0.07 0.09 -0.04 1.87 1.85 3hm2G1 LYS 112 HB3 0.06 -0.02 0.10 -0.04 1.79 1.89 3hm2G1 LYS 112 HG2 0.05 -0.16 0.03 -0.04 1.46 1.34 3hm2G1 LYS 112 HG3 -0.01 0.37 0.00 -0.04 1.46 1.78 3hm2G1 LYS 112 HD2 -0.02 0.06 -0.24 -0.04 1.69 1.45 3hm2G1 LYS 112 HD3 0.02 -0.10 -0.05 -0.04 1.68 1.51 3hm2G1 LYS 112 HE2 0.06 -0.12 -0.03 -0.04 2.99 2.86 3hm2G1 LYS 112 HE3 0.06 0.13 -0.06 -0.04 2.99 3.08 3hm2G1 ARG 113 H -0.24 0.34 -0.73 -0.55 8.46 7.28 3hm2G1 ARG 113 HA -0.19 0.00 0.63 -0.75 4.34 4.02 3hm2G1 ARG 113 HB2 -0.41 0.23 0.19 -0.04 1.90 1.87 3hm2G1 ARG 113 HB3 -0.49 -0.08 0.12 -0.04 1.80 1.31 3hm2G1 ARG 113 HG2 -0.05 0.21 0.02 -0.04 1.67 1.81 3hm2G1 ARG 113 HG3 0.05 -0.07 0.01 -0.04 1.67 1.61 3hm2G1 ARG 113 HD2 -0.11 0.00 -0.04 -0.04 3.22 3.04 3hm2G1 ARG 113 HD3 0.01 -0.12 -0.10 -0.04 3.22 2.97 3hm2G1 LEU 114 H -0.47 0.36 -0.21 -0.55 8.37 7.51 3hm2G1 LEU 114 HA -0.46 0.15 0.54 -0.75 4.35 3.83 3hm2G1 LEU 114 HB2 -0.51 -0.10 -0.04 -0.04 1.64 0.95 3hm2G1 LEU 114 HB3 -0.83 0.02 0.08 -0.04 1.64 0.86 3hm2G1 LEU 114 HG -0.48 0.21 -0.17 -0.04 1.64 1.16 3hm2G1 LEU 114 HD13 -0.33 -0.02 -0.17 -0.04 0.93 0.37 3hm2G1 LEU 114 HD23 -0.50 -0.07 -0.31 -0.04 0.89 -0.03 3hm2G1 PRO 115 HA -0.22 0.04 0.45 -0.51 4.44 4.20 3hm2G1 PRO 115 HB2 -0.16 0.09 -0.03 -0.04 2.28 2.14 3hm2G1 PRO 115 HB3 -0.15 -0.06 0.12 -0.04 2.02 1.89 3hm2G1 PRO 115 HG2 -0.18 0.03 0.05 -0.04 2.03 1.88 3hm2G1 PRO 115 HG3 -0.20 0.03 0.06 -0.04 2.03 1.88 3hm2G1 PRO 115 HD2 -0.29 0.02 0.17 -0.04 3.68 3.54 3hm2G1 PRO 115 HD3 -0.35 0.28 0.30 -0.04 3.65 3.83 3hm2G1 VAL 116 H -0.14 0.03 0.14 -0.55 8.24 7.72 3hm2G1 VAL 116 HA -0.17 0.21 0.61 -0.75 4.13 4.03 3hm2G1 VAL 116 HB -0.07 -0.06 0.14 -0.04 2.12 2.09 3hm2G1 VAL 116 HG13 -0.04 -0.00 0.03 -0.04 0.97 0.92 3hm2G1 VAL 116 HG23 -0.07 -0.01 0.03 -0.04 0.95 0.86 3hm2G1 GLY 117 H -0.10 1.29 0.37 -0.55 8.43 9.45 3hm2G1 GLY 117 HA2 -0.05 -0.06 0.28 -0.51 4.01 3.67 3hm2G1 GLY 117 HA3 -0.06 0.00 0.45 -0.51 4.01 3.89 3hm2G1 GLY 118 H -0.17 0.19 -0.70 -0.55 8.43 7.21 3hm2G1 GLY 118 HA2 -0.10 0.10 0.59 -0.51 4.01 4.08 3hm2G1 GLY 118 HA3 -0.19 0.12 0.31 -0.51 4.01 3.74 3hm2G1 ARG 119 H -0.13 0.52 0.39 -0.55 8.46 8.68 3hm2G1 ARG 119 HA -0.09 0.23 1.09 -0.75 4.34 4.82 3hm2G1 ARG 119 HB2 -0.01 -0.11 0.05 -0.04 1.90 1.79 3hm2G1 ARG 119 HB3 -0.03 0.06 0.10 -0.04 1.80 1.89 3hm2G1 ARG 119 HG2 -0.04 0.17 -0.50 -0.04 1.67 1.26 3hm2G1 ARG 119 HG3 -0.01 0.00 -0.06 -0.04 1.67 1.56 3hm2G1 ARG 119 HD2 0.04 0.05 -0.03 -0.04 3.22 3.24 3hm2G1 ARG 119 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 3hm2G1 LEU 120 H -0.10 0.42 0.25 -0.55 8.37 8.39 3hm2G1 LEU 120 HA -0.01 0.29 0.92 -0.75 4.35 4.80 3hm2G1 LEU 120 HB2 0.03 0.04 -0.16 -0.04 1.64 1.51 3hm2G1 LEU 120 HB3 0.07 -0.05 0.02 -0.04 1.64 1.64 3hm2G1 LEU 120 HG 0.12 0.16 -0.04 -0.04 1.64 1.85 3hm2G1 LEU 120 HD13 0.38 -0.02 -0.13 -0.04 0.93 1.12 3hm2G1 LEU 120 HD23 0.17 -0.03 -0.39 -0.04 0.89 0.59 3hm2G1 VAL 121 H 0.13 0.43 0.36 -0.55 8.24 8.62 3hm2G1 VAL 121 HA 0.02 0.55 1.16 -0.75 4.13 5.11 3hm2G1 VAL 121 HB 0.31 -0.10 0.08 -0.04 2.12 2.36 3hm2G1 VAL 121 HG13 0.35 -0.03 -0.13 -0.04 0.97 1.12 3hm2G1 VAL 121 HG23 0.03 -0.00 -0.16 -0.04 0.95 0.78 3hm2G1 ALA 122 H 0.22 0.51 0.37 -0.55 8.40 8.95 3hm2G1 ALA 122 HA -0.18 0.17 0.86 -0.75 4.34 4.44 3hm2G1 ALA 122 HB3 0.22 -0.00 0.08 -0.04 1.41 1.66 3hm2G1 ASN 123 H -0.17 0.42 0.20 -0.55 8.53 8.44 3hm2G1 ASN 123 HA 0.19 0.48 1.24 -0.75 4.76 5.91 3hm2G1 ASN 123 HB2 0.08 0.06 -0.03 -0.04 2.88 2.94 3hm2G1 ASN 123 HB3 0.16 -0.06 -0.01 -0.04 2.79 2.84 3hm2G1 ASN 123 HD21 0.48 0.01 -0.11 -0.04 7.03 7.37 3hm2G1 ASN 123 HD22 0.36 0.03 -0.04 -0.04 7.74 8.05 3hm2G1 ALA 124 H 0.17 0.61 0.36 -0.55 8.40 8.99 3hm2G1 ALA 124 HA 0.07 -0.11 0.71 -0.75 4.34 4.25 3hm2G1 ALA 124 HB3 0.06 0.05 -0.15 -0.04 1.41 1.33 3hm2G1 VAL 125 H 0.08 -0.12 0.26 -0.55 8.24 7.90 3hm2G1 VAL 125 HA 0.17 0.43 0.84 -0.75 4.13 4.81 3hm2G1 VAL 125 HB 0.08 -0.05 0.10 -0.04 2.12 2.21 3hm2G1 VAL 125 HG13 0.06 -0.05 -0.14 -0.04 0.97 0.80 3hm2G1 VAL 125 HG23 0.09 0.04 0.10 -0.04 0.95 1.14 3hm2G1 THR 126 H 0.05 -0.17 0.27 -0.55 8.28 7.88 3hm2G1 THR 126 HA 0.04 0.32 0.82 -0.75 4.39 4.81 3hm2G1 THR 126 HB 0.01 0.01 0.18 -0.04 4.32 4.49 3hm2G1 THR 126 HG23 0.03 0.04 0.07 -0.04 1.22 1.31 3hm2G1 VAL 127 H 0.01 0.23 0.20 -0.55 8.24 8.13 3hm2G1 VAL 127 HA -0.02 0.16 0.39 -0.75 4.13 3.90 3hm2G1 VAL 127 HB -0.01 -0.04 0.12 -0.04 2.12 2.15 3hm2G1 VAL 127 HG13 -0.02 0.03 -0.05 -0.04 0.97 0.89 3hm2G1 VAL 127 HG23 0.00 0.03 0.10 -0.04 0.95 1.04 3hm2G1 GLU 128 H -0.00 -0.00 -0.20 -0.55 8.60 7.84 3hm2G1 GLU 128 HA -0.02 0.17 0.42 -0.75 4.29 4.10 3hm2G1 GLU 128 HB2 -0.01 -0.15 0.07 -0.04 2.09 1.97 3hm2G1 GLU 128 HB3 -0.02 0.09 -0.08 -0.04 1.99 1.95 3hm2G1 GLU 128 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 3hm2G1 GLU 128 HG3 -0.01 0.08 0.01 -0.04 2.34 2.38 3hm2G1 SER 129 H -0.01 -0.07 -0.07 -0.55 8.46 7.77 3hm2G1 SER 129 HA -0.04 0.11 0.45 -0.75 4.49 4.25 3hm2G1 SER 129 HB2 0.01 -0.07 0.23 -0.04 3.95 4.08 3hm2G1 SER 129 HB3 -0.00 0.25 0.15 -0.04 3.93 4.29 3hm2G1 GLU 130 H -0.02 0.37 -0.27 -0.55 8.60 8.14 3hm2G1 GLU 130 HA -0.07 0.05 0.31 -0.75 4.29 3.82 3hm2G1 GLU 130 HB2 -0.09 0.13 -0.02 -0.04 2.09 2.07 3hm2G1 GLU 130 HB3 -0.04 0.06 0.08 -0.04 1.99 2.06 3hm2G1 GLU 130 HG2 -0.05 0.02 -0.11 -0.04 2.34 2.16 3hm2G1 GLU 130 HG3 -0.70 -0.02 -0.12 -0.04 2.34 1.46 3hm2G1 GLN 131 H -0.00 0.61 -0.06 -0.55 8.47 8.47 3hm2G1 GLN 131 HA 0.10 0.02 0.28 -0.75 4.36 4.01 3hm2G1 GLN 131 HB2 -0.02 0.08 0.17 -0.04 2.15 2.34 3hm2G1 GLN 131 HB3 -0.02 -0.05 0.12 -0.04 2.02 2.03 3hm2G1 GLN 131 HG2 -0.03 -0.03 0.02 -0.04 2.40 2.32 3hm2G1 GLN 131 HG3 -0.02 0.19 0.11 -0.04 2.39 2.63 3hm2G1 GLN 131 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.86 3hm2G1 GLN 131 HE22 -0.05 -0.00 -0.00 -0.04 7.69 7.59 3hm2G1 LEU 133 HA -0.65 -0.08 0.25 -0.75 4.35 3.11 3hm2G1 LEU 133 HB2 -0.31 0.10 0.02 -0.04 1.64 1.41 3hm2G1 LEU 133 HB3 -0.48 -0.03 -0.13 -0.04 1.64 0.97 3hm2G1 LEU 133 HG -0.11 0.07 -0.07 -0.04 1.64 1.49 3hm2G1 LEU 133 HD13 0.03 -0.04 -0.38 -0.04 0.93 0.51 3hm2G1 LEU 133 HD23 0.07 -0.03 -0.04 -0.04 0.89 0.85 3hm2G1 TRP 134 H -0.06 0.40 -1.31 -0.55 7.97 6.45 3hm2G1 TRP 134 HA -0.25 0.09 0.48 -0.75 4.62 4.19 3hm2G1 TRP 134 HB2 -0.16 0.06 0.07 -0.04 3.23 3.16 3hm2G1 TRP 134 HB3 -0.14 -0.03 -0.07 -0.04 3.23 2.95 3hm2G1 TRP 134 HD1 -0.14 0.08 -0.21 -0.04 7.22 6.91 3hm2G1 TRP 134 HE1 -0.08 -0.05 -0.11 -0.04 10.20 9.92 3hm2G1 TRP 134 HE3 -0.10 -0.01 -0.03 -0.04 7.59 7.42 3hm2G1 TRP 134 HZ2 0.00 -0.01 -0.07 -0.04 7.44 7.31 3hm2G1 TRP 134 HZ3 -0.02 0.02 -0.04 -0.04 7.13 7.05 3hm2G1 TRP 134 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 3hm2G1 ALA 135 H 0.02 0.55 0.24 -0.55 8.40 8.67 3hm2G1 ALA 135 HA -0.07 0.04 0.55 -0.75 4.34 4.10 3hm2G1 ALA 135 HB3 -0.12 -0.00 0.07 -0.04 1.41 1.32 3hm2G1 LEU 136 H -0.38 0.17 -0.24 -0.55 8.37 7.36 3hm2G1 LEU 136 HA -0.35 0.02 0.27 -0.75 4.35 3.54 3hm2G1 LEU 136 HB2 -0.97 0.04 0.03 -0.04 1.64 0.71 3hm2G1 LEU 136 HB3 -1.37 0.05 -0.10 -0.04 1.64 0.18 3hm2G1 LEU 136 HG -0.56 0.01 -0.03 -0.04 1.64 1.01 3hm2G1 LEU 136 HD13 -1.18 -0.00 -0.04 -0.04 0.93 -0.33 3hm2G1 LEU 136 HD23 -0.52 -0.02 -0.08 -0.04 0.89 0.24 3hm2G1 ARG 137 H -0.77 0.56 -0.32 -0.55 8.46 7.38 3hm2G1 ARG 137 HA -0.40 0.11 0.17 -0.75 4.34 3.47 3hm2G1 ARG 137 HB2 -1.50 0.03 0.08 -0.04 1.90 0.46 3hm2G1 ARG 137 HB3 -0.53 -0.02 0.14 -0.04 1.80 1.35 3hm2G1 ARG 137 HG2 0.36 0.11 -0.23 -0.04 1.67 1.86 3hm2G1 ARG 137 HG3 -0.03 -0.13 -0.24 -0.04 1.67 1.23 3hm2G1 ARG 137 HD2 -0.07 -0.06 -0.16 -0.04 3.22 2.88 3hm2G1 ARG 137 HD3 0.06 0.04 -0.69 -0.04 3.22 2.59 3hm2G1 LYS 138 H -0.14 0.52 -0.41 -0.55 8.42 7.84 3hm2G1 LYS 138 HA 0.04 0.04 0.60 -0.75 4.32 4.24 3hm2G1 LYS 138 HB2 -0.03 0.10 0.12 -0.04 1.87 2.02 3hm2G1 LYS 138 HB3 0.00 -0.10 0.14 -0.04 1.79 1.79 3hm2G1 LYS 138 HG2 0.17 -0.06 -0.02 -0.04 1.46 1.51 3hm2G1 LYS 138 HG3 0.21 0.30 0.04 -0.04 1.46 1.96 3hm2G1 LYS 138 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 3hm2G1 LYS 138 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 3hm2G1 LYS 138 HE2 0.09 -0.00 -0.05 -0.04 2.99 2.99 3hm2G1 LYS 138 HE3 0.13 -0.03 -0.12 -0.04 2.99 2.93 3hm2G1 GLN 139 H -0.13 0.58 -0.32 -0.55 8.47 8.06 3hm2G1 GLN 139 HA -0.19 0.15 0.87 -0.75 4.36 4.44 3hm2G1 GLN 139 HB2 -0.23 0.01 -0.04 -0.04 2.15 1.86 3hm2G1 GLN 139 HB3 -0.35 0.07 0.06 -0.04 2.02 1.75 3hm2G1 GLN 139 HG2 -0.84 0.01 0.07 -0.04 2.40 1.59 3hm2G1 GLN 139 HG3 -0.31 -0.05 0.04 -0.04 2.39 2.03 3hm2G1 GLN 139 HE21 -0.08 -0.06 -0.04 -0.04 6.97 6.75 3hm2G1 GLN 139 HE22 -0.23 -0.00 -0.01 -0.04 7.69 7.40 3hm2G1 PHE 140 H 0.12 0.27 0.11 -0.55 8.34 8.29 3hm2G1 PHE 140 HA 0.17 0.17 0.84 -0.75 4.62 5.05 3hm2G1 PHE 140 HB2 0.09 0.03 -0.03 -0.04 3.15 3.20 3hm2G1 PHE 140 HB3 0.36 -0.02 0.10 -0.04 3.06 3.45 3hm2G1 PHE 140 HD2 0.06 0.04 -0.04 -0.04 7.28 7.29 3hm2G1 PHE 140 HE2 0.09 -0.05 -0.07 -0.04 7.38 7.30 3hm2G1 PHE 140 HZ 0.03 -0.07 -0.07 -0.04 7.32 7.18 3hm2G1 GLY 141 H 0.19 0.08 -0.06 -0.55 8.43 8.09 3hm2G1 GLY 141 HA2 0.18 0.05 0.33 -0.51 4.01 4.05 3hm2G1 GLY 141 HA3 0.22 0.05 0.53 -0.51 4.01 4.29 3hm2G1 GLY 142 H 0.17 0.04 0.23 -0.55 8.43 8.32 3hm2G1 GLY 142 HA2 0.09 -0.05 0.43 -0.51 4.01 3.97 3hm2G1 GLY 142 HA3 0.22 0.25 0.88 -0.51 4.01 4.85 3hm2G1 THR 143 H 0.08 0.60 0.39 -0.55 8.28 8.80 3hm2G1 THR 143 HA 0.13 0.11 0.78 -0.75 4.39 4.65 3hm2G1 THR 143 HB 0.06 -0.03 -0.07 -0.04 4.32 4.24 3hm2G1 THR 143 HG23 0.05 -0.02 -0.17 -0.04 1.22 1.04 3hm2G1 ILE 144 H -0.01 0.15 0.20 -0.55 8.25 8.04 3hm2G1 ILE 144 HA 0.02 0.39 1.19 -0.75 4.18 5.03 3hm2G1 ILE 144 HB -0.52 -0.06 0.10 -0.04 1.89 1.36 3hm2G1 ILE 144 HG12 -0.19 0.05 -0.26 -0.04 1.49 1.04 3hm2G1 ILE 144 HG13 -0.74 -0.01 -0.09 -0.04 1.21 0.32 3hm2G1 ILE 144 HG23 -0.39 0.00 -0.10 -0.04 0.93 0.40 3hm2G1 ILE 144 HD13 -1.77 0.03 -0.25 -0.04 0.88 -1.15 3hm2G1 SER 145 H -0.01 0.62 0.42 -0.55 8.46 8.94 3hm2G1 SER 145 HA -0.12 0.15 0.77 -0.75 4.49 4.53 3hm2G1 SER 145 HB2 -0.04 0.03 0.07 -0.04 3.95 3.96 3hm2G1 SER 145 HB3 -0.65 -0.02 0.06 -0.04 3.93 3.28 3hm2G1 SER 146 H -0.51 0.31 0.22 -0.55 8.46 7.93 3hm2G1 SER 146 HA -0.44 0.28 0.79 -0.75 4.49 4.37 3hm2G1 SER 146 HB2 -0.59 -0.02 -0.05 -0.04 3.95 3.25 3hm2G1 SER 146 HB3 -0.06 0.06 -0.10 -0.04 3.93 3.79 3hm2G1 PHE 147 H -0.07 0.69 0.34 -0.55 8.34 8.75 3hm2G1 PHE 147 HA -0.03 0.17 0.97 -0.75 4.62 4.98 3hm2G1 PHE 147 HB2 -0.01 -0.06 0.14 -0.04 3.15 3.18 3hm2G1 PHE 147 HB3 -0.02 0.03 -0.03 -0.04 3.06 2.99 3hm2G1 PHE 147 HD2 -0.01 0.07 -0.06 -0.04 7.28 7.25 3hm2G1 PHE 147 HE2 0.03 0.02 -0.15 -0.04 7.38 7.24 3hm2G1 PHE 147 HZ 0.03 0.07 -0.10 -0.04 7.32 7.27 3hm2G1 ALA 148 H 0.04 0.25 0.12 -0.55 8.40 8.26 3hm2G1 ALA 148 HA 0.05 0.19 0.95 -0.75 4.34 4.78 3hm2G1 ALA 148 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 3hm2G1 ILE 149 H 0.07 0.24 0.04 -0.55 8.25 8.05 3hm2G1 ILE 149 HA -0.00 0.19 0.92 -0.75 4.18 4.53 3hm2G1 ILE 149 HB 0.10 -0.03 0.02 -0.04 1.89 1.94 3hm2G1 ILE 149 HG12 -0.14 0.04 -0.08 -0.04 1.49 1.27 3hm2G1 ILE 149 HG13 0.03 -0.02 -0.43 -0.04 1.21 0.74 3hm2G1 ILE 149 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 3hm2G1 ILE 149 HD13 0.03 0.01 -0.13 -0.04 0.88 0.74 3hm2G1 SER 150 H -0.03 0.19 0.16 -0.55 8.46 8.24 3hm2G1 SER 150 HA 0.10 0.24 1.00 -0.75 4.49 5.08 3hm2G1 SER 150 HB2 0.01 -0.09 0.01 -0.04 3.95 3.84 3hm2G1 SER 150 HB3 0.04 0.17 -0.16 -0.04 3.93 3.95 3hm2G1 HIS 151 H 0.22 0.62 0.27 -0.55 8.41 8.97 3hm2G1 HIS 151 HA 0.07 0.05 0.76 -0.75 4.63 4.75 3hm2G1 HIS 151 HB2 0.06 0.05 0.10 -0.04 3.26 3.44 3hm2G1 HIS 151 HB3 0.07 -0.01 0.09 -0.04 3.20 3.32 3hm2G1 HIS 151 HD2 0.10 -0.02 -0.35 -0.04 6.97 6.65 3hm2G1 HIS 151 HE1 0.10 0.02 -0.12 -0.04 7.75 7.70 3hm2G1 GLU 152 H 0.11 0.00 0.07 -0.55 8.60 8.24 3hm2G1 GLU 152 HA 0.10 0.17 0.34 -0.75 4.29 4.15 3hm2G1 GLU 152 HB2 0.07 -0.05 0.05 -0.04 2.09 2.11 3hm2G1 GLU 152 HB3 0.06 0.00 0.08 -0.04 1.99 2.08 3hm2G1 GLU 152 HG2 0.08 -0.02 0.10 -0.04 2.34 2.47 3hm2G1 GLU 152 HG3 0.10 -0.00 -0.01 -0.04 2.34 2.39 3hm2G1 HIS 153 H 0.12 0.10 0.24 -0.55 8.41 8.32 3hm2G1 HIS 153 HA 0.05 -0.02 0.42 -0.75 4.63 4.32 3hm2G1 HIS 153 HB2 0.05 0.20 0.09 -0.04 3.26 3.56 3hm2G1 HIS 153 HB3 0.05 0.07 0.07 -0.04 3.20 3.35 3hm2G1 HIS 153 HD2 0.04 -0.03 -0.13 -0.04 6.97 6.80 3hm2G1 HIS 153 HE1 0.02 -0.04 -0.02 -0.04 7.75 7.67 3hm2G1 THR 154 H -0.23 0.14 0.12 -0.55 8.28 7.76 3hm2G1 THR 154 HA -0.09 0.23 0.63 -0.75 4.39 4.41 3hm2G1 THR 154 HB -0.05 -0.04 0.02 -0.04 4.32 4.21 3hm2G1 THR 154 HG23 -0.08 -0.01 0.12 -0.04 1.22 1.21 3hm2G1 VAL 155 H -0.02 0.78 0.24 -0.55 8.24 8.68 3hm2G1 VAL 155 HA -0.06 0.10 0.89 -0.75 4.13 4.31 3hm2G1 VAL 155 HB 0.10 0.04 0.17 -0.04 2.12 2.39 3hm2G1 VAL 155 HG13 0.09 -0.02 -0.01 -0.04 0.97 0.99 3hm2G1 VAL 155 HG23 -0.05 0.02 -0.27 -0.04 0.95 0.61 3hm2G1 GLY 156 H -0.06 0.18 0.07 -0.55 8.43 8.07 3hm2G1 GLY 156 HA2 -0.11 0.05 0.33 -0.51 4.01 3.77 3hm2G1 GLY 156 HA3 -0.17 0.11 0.74 -0.51 4.01 4.19 3hm2G1 SER 157 H -0.54 0.16 0.11 -0.55 8.46 7.64 3hm2G1 SER 157 HA -0.19 0.15 0.64 -0.75 4.49 4.33 3hm2G1 SER 157 HB2 -0.20 0.02 0.19 -0.04 3.95 3.92 3hm2G1 SER 157 HB3 -0.23 -0.01 0.10 -0.04 3.93 3.74 3hm2G1 PHE 158 H -0.14 0.19 -1.18 -0.55 8.34 6.67 3hm2G1 PHE 158 HA -0.00 0.15 0.92 -0.75 4.62 4.94 3hm2G1 PHE 158 HB2 -0.01 0.22 0.09 -0.04 3.15 3.42 3hm2G1 PHE 158 HB3 0.00 0.03 -0.06 -0.04 3.06 3.00 3hm2G1 PHE 158 HD2 0.00 0.13 0.01 -0.04 7.28 7.38 3hm2G1 PHE 158 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 3hm2G1 PHE 158 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 3hm2G1 ILE 159 H 0.15 0.21 0.14 -0.55 8.25 8.19 3hm2G1 ILE 159 HA 0.05 0.17 0.77 -0.75 4.18 4.42 3hm2G1 ILE 159 HB 0.06 0.01 0.07 -0.04 1.89 1.98 3hm2G1 ILE 159 HG12 0.04 -0.07 -0.31 -0.04 1.49 1.11 3hm2G1 ILE 159 HG13 0.03 0.02 -0.06 -0.04 1.21 1.16 3hm2G1 ILE 159 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.86 3hm2G1 ILE 159 HD13 0.01 0.00 -0.10 -0.04 0.88 0.75 3hm2G1 THR 160 H 0.09 0.41 0.19 -0.55 8.28 8.41 3hm2G1 THR 160 HA 0.06 0.18 0.64 -0.75 4.39 4.51 3hm2G1 THR 160 HB 0.07 0.04 0.06 -0.04 4.32 4.45 3hm2G1 THR 160 HG23 0.05 -0.02 -0.19 -0.04 1.22 1.03 3hm2G1 LYS 162 HA 0.05 -0.08 0.24 -0.75 4.32 3.77 3hm2G1 LYS 162 HB2 0.08 -0.04 -0.22 -0.04 1.87 1.64 3hm2G1 LYS 162 HB3 0.06 0.07 0.12 -0.04 1.79 2.00 3hm2G1 LYS 162 HG2 -0.16 -0.06 -0.06 -0.04 1.46 1.14 3hm2G1 LYS 162 HG3 -0.02 0.05 -0.18 -0.04 1.46 1.26 3hm2G1 LYS 162 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 3hm2G1 LYS 162 HD3 -0.05 -0.05 -0.05 -0.04 1.68 1.50 3hm2G1 LYS 162 HE2 -0.06 -0.06 -0.02 -0.04 2.99 2.81 3hm2G1 LYS 162 HE3 -0.02 0.10 -0.02 -0.04 2.99 3.01 3hm2G1 PRO 163 HA 0.07 0.15 0.87 -0.51 4.44 5.02 3hm2G1 PRO 163 HB2 0.04 0.11 -0.04 -0.04 2.28 2.35 3hm2G1 PRO 163 HB3 0.04 -0.02 0.02 -0.04 2.02 2.01 3hm2G1 PRO 163 HG2 0.03 -0.01 0.08 -0.04 2.03 2.08 3hm2G1 PRO 163 HG3 0.03 -0.00 0.06 -0.04 2.03 2.08 3hm2G1 PRO 163 HD2 0.02 0.05 0.20 -0.04 3.68 3.91 3hm2G1 PRO 163 HD3 0.03 0.08 0.21 -0.04 3.65 3.93 3hm2G1 ALA 164 H 0.09 0.43 0.31 -0.55 8.40 8.68 3hm2G1 ALA 164 HA 0.04 0.10 0.77 -0.75 4.34 4.50 3hm2G1 ALA 164 HB3 0.07 -0.03 0.13 -0.04 1.41 1.53 3hm2G1 LEU 165 H 0.05 0.02 0.16 -0.55 8.37 8.04 3hm2G1 LEU 165 HA 0.05 0.10 0.50 -0.75 4.35 4.25 3hm2G1 LEU 165 HB2 0.06 -0.05 0.11 -0.04 1.64 1.72 3hm2G1 LEU 165 HB3 0.07 0.08 0.15 -0.04 1.64 1.90 3hm2G1 LEU 165 HG 0.04 -0.07 0.17 -0.04 1.64 1.74 3hm2G1 LEU 165 HD13 0.04 -0.02 0.07 -0.04 0.93 0.97 3hm2G1 LEU 165 HD23 0.04 0.01 0.06 -0.04 0.89 0.95 3hm2G1 PRO 166 HA 0.03 0.21 0.64 -0.51 4.44 4.80 3hm2G1 PRO 166 HB2 -0.01 -0.02 -0.08 -0.04 2.28 2.12 3hm2G1 PRO 166 HB3 -0.04 0.00 -0.02 -0.04 2.02 1.93 3hm2G1 PRO 166 HG2 0.11 -0.01 0.05 -0.04 2.03 2.15 3hm2G1 PRO 166 HG3 0.05 0.06 0.08 -0.04 2.03 2.18 3hm2G1 PRO 166 HD2 0.10 0.06 0.23 -0.04 3.68 4.02 3hm2G1 PRO 166 HD3 0.06 0.12 0.25 -0.04 3.65 4.04 3hm2G1 VAL 167 H 0.05 0.56 0.37 -0.55 8.24 8.67 3hm2G1 VAL 167 HA 0.12 0.28 1.17 -0.75 4.13 4.95 3hm2G1 VAL 167 HB 0.28 -0.06 0.16 -0.04 2.12 2.46 3hm2G1 VAL 167 HG13 0.18 -0.00 -0.07 -0.04 0.97 1.04 3hm2G1 VAL 167 HG23 0.10 0.03 -0.07 -0.04 0.95 0.97 3hm2G1 HIS 168 H 0.24 0.72 0.36 -0.55 8.41 9.18 3hm2G1 HIS 168 HA 0.05 0.22 1.11 -0.75 4.63 5.25 3hm2G1 HIS 168 HB2 0.05 -0.11 0.10 -0.04 3.26 3.27 3hm2G1 HIS 168 HB3 -0.01 0.09 0.01 -0.04 3.20 3.26 3hm2G1 HIS 168 HD2 0.07 0.10 -0.23 -0.04 6.97 6.87 3hm2G1 HIS 168 HE1 0.08 -0.00 -0.13 -0.04 7.75 7.66 3hm2G1 GLN 169 H 0.09 0.76 0.35 -0.55 8.47 9.13 3hm2G1 GLN 169 HA 0.25 0.37 1.25 -0.75 4.36 5.48 3hm2G1 GLN 169 HB2 0.62 -0.07 -0.26 -0.04 2.15 2.40 3hm2G1 GLN 169 HB3 0.34 -0.08 0.02 -0.04 2.02 2.25 3hm2G1 GLN 169 HG2 0.23 0.06 -0.23 -0.04 2.40 2.42 3hm2G1 GLN 169 HG3 0.31 -0.01 -0.10 -0.04 2.39 2.55 3hm2G1 GLN 169 HE21 -0.04 0.18 -0.60 -0.04 6.97 6.46 3hm2G1 GLN 169 HE22 0.12 -0.07 -0.23 -0.04 7.69 7.47 3hm2G1 TRP 170 H 0.30 0.60 0.40 -0.55 7.97 8.72 3hm2G1 TRP 170 HA -0.06 0.31 1.16 -0.75 4.62 5.27 3hm2G1 TRP 170 HB2 -0.15 -0.03 -0.04 -0.04 3.23 2.97 3hm2G1 TRP 170 HB3 -0.04 -0.10 0.17 -0.04 3.23 3.22 3hm2G1 TRP 170 HD1 -0.15 0.02 -0.16 -0.04 7.22 6.89 3hm2G1 TRP 170 HE1 -0.03 0.16 0.02 -0.04 10.20 10.30 3hm2G1 TRP 170 HE3 -0.05 -0.10 -0.08 -0.04 7.59 7.32 3hm2G1 TRP 170 HZ2 0.02 0.22 -0.19 -0.04 7.44 7.45 3hm2G1 TRP 170 HZ3 -0.07 -0.07 -0.13 -0.04 7.13 6.82 3hm2G1 TRP 170 HH2 -0.40 -0.01 -0.17 -0.04 7.19 6.57 3hm2G1 THR 171 H -0.10 0.65 0.41 -0.55 8.28 8.70 3hm2G1 THR 171 HA -0.20 0.20 1.02 -0.75 4.39 4.66 3hm2G1 THR 171 HB -0.07 -0.07 0.06 -0.04 4.32 4.21 3hm2G1 THR 171 HG23 -0.02 0.00 0.03 -0.04 1.22 1.20 3hm2G1 VAL 172 H -0.30 0.40 0.31 -0.55 8.24 8.09 3hm2G1 VAL 172 HA -0.18 0.03 0.65 -0.75 4.13 3.87 3hm2G1 VAL 172 HB -1.08 0.04 -0.25 -0.04 2.12 0.78 3hm2G1 VAL 172 HG13 -0.25 0.05 -0.11 -0.04 0.97 0.62 3hm2G1 VAL 172 HG23 0.17 -0.00 -0.25 -0.04 0.95 0.82 3hm2G1 VAL 173 H -0.00 0.17 0.08 -0.55 8.24 7.94 3hm2G1 VAL 173 HA -0.05 0.41 0.82 -0.75 4.13 4.56 3hm2G1 VAL 173 HB 0.01 -0.12 0.15 -0.04 2.12 2.12 3hm2G1 VAL 173 HG13 -0.02 0.06 -0.08 -0.04 0.97 0.89 3hm2G1 VAL 173 HG23 -0.02 0.00 -0.07 -0.04 0.95 0.82 3hm2G1 LYS 174 H -0.12 0.55 -0.06 -0.55 8.42 8.23 3hm2G1 LYS 174 HA 0.11 0.04 0.29 -0.75 4.32 4.00 3hm2G1 LYS 174 HB2 -0.65 -0.02 -0.07 -0.04 1.87 1.09 3hm2G1 LYS 174 HB3 -0.36 0.06 0.13 -0.04 1.79 1.58 3hm2G1 LYS 174 HG2 -0.29 -0.10 -0.33 -0.04 1.46 0.70 3hm2G1 LYS 174 HG3 -0.67 -0.02 -0.08 -0.04 1.46 0.65 3hm2G1 LYS 174 HD2 -1.50 -0.08 -0.15 -0.04 1.69 -0.08 3hm2G1 LYS 174 HD3 -0.63 0.16 -0.54 -0.04 1.68 0.63 3hm2G1 LYS 174 HE2 -0.41 -0.13 -0.13 -0.04 2.99 2.28 3hm2G1 LYS 174 HE3 -1.79 -0.14 -0.10 -0.04 2.99 0.92 3hm2G1 ALA 175 H 0.18 0.25 0.21 -0.55 8.40 8.49 3hm2G1 ALA 175 HA 0.02 0.16 0.72 -0.75 4.34 4.49 3hm2G1 ALA 175 HB3 0.08 0.02 0.08 -0.04 1.41 1.55