============================================================================= 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. HIS 1 0.900 126.168 46.797 -92.894 -99.200 -91.000 TYR 18 0.840 94.803 61.730 -93.586 -99.200 -91.000 HIS 29 0.900 95.703 51.468 -85.912 -99.200 -91.000 HIS 32 0.900 102.516 54.704 -83.810 -99.200 -91.000 HIS 37 0.900 113.171 45.409 -88.341 -99.200 -91.000 PHE 54 1.000 101.277 64.173 -91.277 -99.200 -91.000 HIS 62 0.900 107.817 59.386 -83.979 -99.200 -91.000 TRP 90 1.040 119.450 47.770 -98.951 -99.200 -91.000 TRP6 90 1.020 118.280 46.224-100.304 -99.200 -91.000 HIS 94 0.900 102.970 49.357 -95.246 -99.200 -91.000 HIS 102 0.900 100.049 40.561 -88.246 -99.200 -91.000 HIS 142 0.900 91.744 33.122-120.912 -99.200 -91.000 TRP 150 1.040 103.687 34.496-105.806 -99.200 -91.000 TRP6 150 1.020 104.246 34.142-103.553 -99.200 -91.000 HIS 151 0.900 95.796 38.189-103.755 -99.200 -91.000 PHE 157 1.000 114.650 46.439 -97.237 -99.200 -91.000 PHE 158 1.000 111.559 47.564-104.491 -99.200 -91.000 HIS 164 0.900 117.051 59.099-108.340 -99.200 -91.000 TYR 186 0.840 109.465 50.935-118.921 -99.200 -91.000 PHE 189 1.000 117.621 46.350-112.575 -99.200 -91.000 HIS 190 0.900 113.364 39.755-114.232 -99.200 -91.000 PHE 214 1.000 88.910 38.646 -86.976 -99.200 -91.000 TYR 215 0.840 92.349 39.952 -91.131 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h3mB1 HIS 5 HA 0.06 0.00 0.26 -0.75 4.63 4.19 1h3mB1 HIS 5 HB2 0.03 -0.00 0.08 -0.04 3.26 3.33 1h3mB1 HIS 5 HB3 0.03 -0.05 0.09 -0.04 3.20 3.22 1h3mB1 HIS 5 HD2 0.05 -0.01 0.04 -0.04 6.97 7.00 1h3mB1 HIS 5 HE1 0.01 0.01 -0.05 -0.04 7.75 7.67 1h3mB1 LEU 6 H 0.07 0.16 0.09 -0.55 8.37 8.15 1h3mB1 LEU 6 HA -0.16 0.17 0.58 -0.75 4.35 4.19 1h3mB1 LEU 6 HB2 0.04 -0.00 0.06 -0.04 1.64 1.70 1h3mB1 LEU 6 HB3 -0.01 -0.02 0.12 -0.04 1.64 1.69 1h3mB1 LEU 6 HG 0.16 -0.03 -0.07 -0.04 1.64 1.66 1h3mB1 LEU 6 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 1h3mB1 LEU 6 HD23 -0.20 0.02 -0.11 -0.04 0.89 0.57 1h3mB1 ASP 7 H 0.04 0.15 -0.19 -0.55 8.40 7.85 1h3mB1 ASP 7 HA 0.05 0.22 0.76 -0.75 4.63 4.91 1h3mB1 ASP 7 HB2 0.06 -0.01 0.07 -0.04 2.71 2.78 1h3mB1 ASP 7 HB3 0.05 0.03 0.09 -0.04 2.70 2.83 1h3mB1 VAL 8 H 0.07 0.54 0.44 -0.55 8.24 8.74 1h3mB1 VAL 8 HA 0.18 0.16 0.92 -0.75 4.13 4.63 1h3mB1 VAL 8 HB 0.05 0.02 -0.23 -0.04 2.12 1.93 1h3mB1 VAL 8 HG13 0.15 -0.02 -0.28 -0.04 0.97 0.78 1h3mB1 VAL 8 HG23 0.12 0.03 -0.27 -0.04 0.95 0.79 1h3mB1 CYS 9 H 0.15 0.48 0.37 -0.55 8.50 8.95 1h3mB1 CYS 9 HA 0.06 0.23 1.23 -0.75 4.58 5.35 1h3mB1 CYS 9 HB2 0.06 0.07 0.05 -0.04 2.97 3.12 1h3mB1 CYS 9 HB3 0.07 -0.05 0.12 -0.04 2.97 3.07 1h3mB1 ALA 10 H 0.04 0.69 0.40 -0.55 8.40 8.99 1h3mB1 ALA 10 HA 0.07 0.27 1.15 -0.75 4.34 5.09 1h3mB1 ALA 10 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 1h3mB1 VAL 11 H 0.07 0.68 0.52 -0.55 8.24 8.96 1h3mB1 VAL 11 HA 0.03 0.30 1.06 -0.75 4.13 4.76 1h3mB1 VAL 11 HB 0.06 -0.09 0.08 -0.04 2.12 2.13 1h3mB1 VAL 11 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.80 1h3mB1 VAL 11 HG23 0.05 0.03 -0.30 -0.04 0.95 0.69 1h3mB1 VAL 12 H 0.01 0.82 0.35 -0.55 8.24 8.87 1h3mB1 VAL 12 HA 0.02 0.30 1.08 -0.75 4.13 4.78 1h3mB1 VAL 12 HB 0.00 -0.05 0.09 -0.04 2.12 2.12 1h3mB1 VAL 12 HG13 -0.01 -0.00 -0.21 -0.04 0.97 0.71 1h3mB1 VAL 12 HG23 0.06 0.03 -0.24 -0.04 0.95 0.76 1h3mB1 PRO 13 HA -0.03 0.01 0.63 -0.51 4.44 4.54 1h3mB1 PRO 13 HB2 -0.02 -0.02 0.09 -0.04 2.28 2.28 1h3mB1 PRO 13 HB3 -0.01 0.04 0.07 -0.04 2.02 2.07 1h3mB1 PRO 13 HG2 -0.02 -0.02 0.10 -0.04 2.03 2.05 1h3mB1 PRO 13 HG3 0.00 0.02 0.01 -0.04 2.03 2.02 1h3mB1 PRO 13 HD2 0.00 0.32 0.18 -0.04 3.68 4.15 1h3mB1 PRO 13 HD3 0.01 0.12 -0.14 -0.04 3.65 3.61 1h3mB1 ALA 14 H -0.05 0.56 0.32 -0.55 8.40 8.69 1h3mB1 ALA 14 HA -0.07 0.10 0.91 -0.75 4.34 4.53 1h3mB1 ALA 14 HB3 -0.09 0.02 0.07 -0.04 1.41 1.37 1h3mB1 ALA 15 H -0.03 0.19 -0.10 -0.55 8.40 7.92 1h3mB1 ALA 15 HA 0.00 0.13 0.39 -0.75 4.34 4.11 1h3mB1 ALA 15 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 1h3mB1 GLY 16 H 0.00 0.18 0.03 -0.55 8.43 8.10 1h3mB1 GLY 16 HA2 0.00 0.10 0.19 -0.51 4.01 3.79 1h3mB1 GLY 16 HA3 -0.01 0.13 0.28 -0.51 4.01 3.90 1h3mB1 GLU 24 HA 0.02 -0.02 0.15 -0.75 4.29 3.68 1h3mB1 GLU 24 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 1h3mB1 GLU 24 HB3 0.02 -0.01 0.58 -0.04 1.99 2.54 1h3mB1 GLU 24 HG2 0.01 0.00 0.08 -0.04 2.34 2.40 1h3mB1 GLU 24 HG3 0.01 -0.01 0.06 -0.04 2.34 2.37 1h3mB1 CYS 25 H 0.03 0.14 0.07 -0.55 8.50 8.20 1h3mB1 CYS 25 HA 0.06 -0.01 0.26 -0.75 4.58 4.14 1h3mB1 CYS 25 HB2 0.04 -0.01 0.10 -0.04 2.97 3.07 1h3mB1 CYS 25 HB3 0.05 -0.02 0.04 -0.04 2.97 2.99 1h3mB1 PRO 26 HA 0.04 0.12 0.49 -0.51 4.44 4.59 1h3mB1 PRO 26 HB2 0.17 -0.07 0.00 -0.04 2.28 2.34 1h3mB1 PRO 26 HB3 0.06 0.02 0.07 -0.04 2.02 2.13 1h3mB1 PRO 26 HG2 0.21 -0.00 0.05 -0.04 2.03 2.24 1h3mB1 PRO 26 HG3 0.09 0.10 0.07 -0.04 2.03 2.25 1h3mB1 PRO 26 HD2 0.18 0.07 0.14 -0.04 3.68 4.03 1h3mB1 PRO 26 HD3 0.09 0.14 0.11 -0.04 3.65 3.95 1h3mB1 LYS 27 H 0.01 0.15 0.21 -0.55 8.42 8.23 1h3mB1 LYS 27 HA 0.03 0.15 0.22 -0.75 4.32 3.97 1h3mB1 LYS 27 HB2 -0.01 -0.02 0.19 -0.04 1.87 1.99 1h3mB1 LYS 27 HB3 0.01 0.06 0.03 -0.04 1.79 1.85 1h3mB1 LYS 27 HG2 0.01 -0.08 0.15 -0.04 1.46 1.50 1h3mB1 LYS 27 HG3 0.01 -0.04 0.15 -0.04 1.46 1.54 1h3mB1 LYS 27 HD2 0.02 0.04 0.03 -0.04 1.69 1.74 1h3mB1 LYS 27 HD3 0.03 0.05 -0.05 -0.04 1.68 1.67 1h3mB1 LYS 27 HE2 0.02 0.09 -0.02 -0.04 2.99 3.05 1h3mB1 LYS 27 HE3 0.02 -0.13 -0.05 -0.04 2.99 2.78 1h3mB1 GLN 28 H -0.09 0.06 -0.13 -0.55 8.47 7.76 1h3mB1 GLN 28 HA -0.08 0.10 0.32 -0.75 4.36 3.94 1h3mB1 GLN 28 HB2 -0.49 0.02 -0.08 -0.04 2.15 1.56 1h3mB1 GLN 28 HB3 -0.18 -0.03 -0.06 -0.04 2.02 1.71 1h3mB1 GLN 28 HG2 -0.15 0.01 -0.01 -0.04 2.40 2.21 1h3mB1 GLN 28 HG3 -0.19 -0.13 -0.10 -0.04 2.39 1.93 1h3mB1 GLN 28 HE21 -0.03 0.06 -0.08 -0.04 6.97 6.88 1h3mB1 GLN 28 HE22 -0.06 -0.06 -0.09 -0.04 7.69 7.43 1h3mB1 TYR 29 H 0.03 0.31 -0.73 -0.55 8.29 7.35 1h3mB1 TYR 29 HA 0.04 0.06 0.71 -0.75 4.56 4.62 1h3mB1 TYR 29 HB2 0.03 0.17 0.00 -0.04 3.06 3.22 1h3mB1 TYR 29 HB3 0.03 0.00 0.07 -0.04 2.98 3.04 1h3mB1 TYR 29 HD2 0.05 0.04 -0.04 -0.04 7.15 7.16 1h3mB1 TYR 29 HE2 0.11 0.01 -0.08 -0.04 6.85 6.86 1h3mB1 LEU 30 H 0.08 0.29 -0.04 -0.55 8.37 8.15 1h3mB1 LEU 30 HA 0.08 0.05 0.64 -0.75 4.35 4.36 1h3mB1 LEU 30 HB2 0.05 0.12 0.12 -0.04 1.64 1.89 1h3mB1 LEU 30 HB3 0.06 -0.01 0.03 -0.04 1.64 1.68 1h3mB1 LEU 30 HG 0.05 -0.01 0.10 -0.04 1.64 1.73 1h3mB1 LEU 30 HD13 0.03 -0.01 0.03 -0.04 0.93 0.95 1h3mB1 LEU 30 HD23 0.05 -0.01 0.01 -0.04 0.89 0.91 1h3mB1 SER 31 H 0.07 0.14 0.16 -0.55 8.46 8.28 1h3mB1 SER 31 HA 0.10 0.17 0.95 -0.75 4.49 4.96 1h3mB1 SER 31 HB2 0.06 -0.06 0.01 -0.04 3.95 3.91 1h3mB1 SER 31 HB3 0.06 0.06 -0.20 -0.04 3.93 3.81 1h3mB1 ILE 32 H 0.16 0.80 0.14 -0.55 8.25 8.80 1h3mB1 ILE 32 HA 0.09 0.08 0.72 -0.75 4.18 4.31 1h3mB1 ILE 32 HB 0.19 0.01 0.02 -0.04 1.89 2.06 1h3mB1 ILE 32 HG12 0.05 0.01 0.02 -0.04 1.49 1.53 1h3mB1 ILE 32 HG13 0.08 -0.01 -0.45 -0.04 1.21 0.79 1h3mB1 ILE 32 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 1h3mB1 ILE 32 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.71 1h3mB1 GLY 33 H 0.07 0.12 0.02 -0.55 8.43 8.10 1h3mB1 GLY 33 HA2 0.05 0.04 0.30 -0.51 4.01 3.89 1h3mB1 GLY 33 HA3 0.09 0.04 0.61 -0.51 4.01 4.24 1h3mB1 ASN 34 H 0.05 0.15 0.19 -0.55 8.53 8.37 1h3mB1 ASN 34 HA 0.01 0.05 0.31 -0.75 4.76 4.38 1h3mB1 ASN 34 HB2 -0.00 -0.00 0.15 -0.04 2.88 2.98 1h3mB1 ASN 34 HB3 -0.04 0.01 -0.14 -0.04 2.79 2.59 1h3mB1 ASN 34 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 1h3mB1 ASN 34 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 1h3mB1 GLN 35 H -0.02 0.34 -0.32 -0.55 8.47 7.93 1h3mB1 GLN 35 HA -0.05 0.15 0.64 -0.75 4.36 4.35 1h3mB1 GLN 35 HB2 -0.76 0.06 -0.02 -0.04 2.15 1.39 1h3mB1 GLN 35 HB3 -0.26 -0.00 0.01 -0.04 2.02 1.73 1h3mB1 GLN 35 HG2 -0.06 0.01 -0.09 -0.04 2.40 2.22 1h3mB1 GLN 35 HG3 -0.11 -0.10 -0.30 -0.04 2.39 1.84 1h3mB1 GLN 35 HE21 -0.19 0.05 -0.05 -0.04 6.97 6.74 1h3mB1 GLN 35 HE22 -0.09 -0.02 -0.06 -0.04 7.69 7.47 1h3mB1 THR 36 H 0.02 0.10 0.15 -0.55 8.28 8.00 1h3mB1 THR 36 HA 0.10 0.32 0.71 -0.75 4.39 4.77 1h3mB1 THR 36 HB 0.13 0.24 0.20 -0.04 4.32 4.85 1h3mB1 THR 36 HG23 0.18 0.06 0.02 -0.04 1.22 1.44 1h3mB1 ILE 37 H 0.10 0.66 0.15 -0.55 8.25 8.62 1h3mB1 ILE 37 HA 0.21 0.02 0.41 -0.75 4.18 4.06 1h3mB1 ILE 37 HB 0.02 -0.01 0.15 -0.04 1.89 2.00 1h3mB1 ILE 37 HG12 0.06 0.26 0.02 -0.04 1.49 1.80 1h3mB1 ILE 37 HG13 0.04 -0.02 -0.02 -0.04 1.21 1.16 1h3mB1 ILE 37 HG23 0.04 0.05 -0.03 -0.04 0.93 0.95 1h3mB1 ILE 37 HD13 0.10 -0.04 -0.15 -0.04 0.88 0.76 1h3mB1 LEU 38 H 0.02 0.43 -0.09 -0.55 8.37 8.19 1h3mB1 LEU 38 HA 0.02 0.18 0.42 -0.75 4.35 4.22 1h3mB1 LEU 38 HB2 -0.10 0.00 0.09 -0.04 1.64 1.59 1h3mB1 LEU 38 HB3 0.06 -0.03 0.06 -0.04 1.64 1.68 1h3mB1 LEU 38 HG 0.10 0.00 -0.31 -0.04 1.64 1.39 1h3mB1 LEU 38 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 1h3mB1 LEU 38 HD23 0.25 -0.00 -0.07 -0.04 0.89 1.02 1h3mB1 GLU 39 H 0.05 0.16 -0.21 -0.55 8.60 8.05 1h3mB1 GLU 39 HA -0.03 0.04 0.45 -0.75 4.29 4.00 1h3mB1 GLU 39 HB2 -0.04 0.10 0.11 -0.04 2.09 2.21 1h3mB1 GLU 39 HB3 0.09 0.03 -0.00 -0.04 1.99 2.07 1h3mB1 GLU 39 HG2 -0.01 0.00 0.02 -0.04 2.34 2.31 1h3mB1 GLU 39 HG3 0.04 -0.06 0.06 -0.04 2.34 2.34 1h3mB1 HIS 40 H 0.10 0.47 -0.19 -0.55 8.41 8.24 1h3mB1 HIS 40 HA 0.12 0.01 0.40 -0.75 4.63 4.41 1h3mB1 HIS 40 HB2 0.06 0.13 0.18 -0.04 3.26 3.59 1h3mB1 HIS 40 HB3 0.06 0.08 0.03 -0.04 3.20 3.32 1h3mB1 HIS 40 HD2 0.05 -0.07 -0.31 -0.04 6.97 6.59 1h3mB1 HIS 40 HE1 0.02 -0.05 -0.01 -0.04 7.75 7.68 1h3mB1 SER 41 H 0.15 0.55 -0.16 -0.55 8.46 8.44 1h3mB1 SER 41 HA 0.13 0.09 0.39 -0.75 4.49 4.35 1h3mB1 SER 41 HB2 0.11 -0.01 0.10 -0.04 3.95 4.12 1h3mB1 SER 41 HB3 0.30 0.01 -0.08 -0.04 3.93 4.13 1h3mB1 VAL 42 H 0.04 0.72 0.00 -0.55 8.24 8.46 1h3mB1 VAL 42 HA -0.01 0.01 0.32 -0.75 4.13 3.69 1h3mB1 VAL 42 HB -0.10 0.05 0.14 -0.04 2.12 2.18 1h3mB1 VAL 42 HG13 -0.21 -0.01 -0.21 -0.04 0.97 0.50 1h3mB1 VAL 42 HG23 0.01 -0.00 -0.04 -0.04 0.95 0.88 1h3mB1 HIS 43 H 0.02 0.63 -0.20 -0.55 8.41 8.31 1h3mB1 HIS 43 HA -0.02 -0.01 0.40 -0.75 4.63 4.24 1h3mB1 HIS 43 HB2 0.04 0.18 0.14 -0.04 3.26 3.58 1h3mB1 HIS 43 HB3 0.03 -0.04 -0.03 -0.04 3.20 3.12 1h3mB1 HIS 43 HD2 -0.04 -0.03 -0.14 -0.04 6.97 6.71 1h3mB1 HIS 43 HE1 0.07 -0.01 -0.04 -0.04 7.75 7.73 1h3mB1 ALA 44 H 0.08 0.42 -0.38 -0.55 8.40 7.97 1h3mB1 ALA 44 HA 0.03 -0.02 0.38 -0.75 4.34 3.99 1h3mB1 ALA 44 HB3 -0.03 0.04 0.06 -0.04 1.41 1.44 1h3mB1 LEU 45 H -0.04 0.36 -0.31 -0.55 8.37 7.84 1h3mB1 LEU 45 HA -0.09 -0.02 0.56 -0.75 4.35 4.04 1h3mB1 LEU 45 HB2 -0.04 0.16 0.11 -0.04 1.64 1.83 1h3mB1 LEU 45 HB3 -0.05 -0.06 -0.06 -0.04 1.64 1.43 1h3mB1 LEU 45 HG -0.11 0.29 -0.01 -0.04 1.64 1.77 1h3mB1 LEU 45 HD13 0.03 -0.04 -0.14 -0.04 0.93 0.73 1h3mB1 LEU 45 HD23 -0.26 -0.04 -0.12 -0.04 0.89 0.43 1h3mB1 LEU 46 H -0.02 0.54 -0.02 -0.55 8.37 8.33 1h3mB1 LEU 46 HA 0.00 0.12 0.16 -0.75 4.35 3.88 1h3mB1 LEU 46 HB2 0.02 -0.01 0.08 -0.04 1.64 1.69 1h3mB1 LEU 46 HB3 0.03 -0.02 -0.00 -0.04 1.64 1.61 1h3mB1 LEU 46 HG -0.11 0.06 -0.04 -0.04 1.64 1.51 1h3mB1 LEU 46 HD13 -0.41 -0.04 -0.12 -0.04 0.93 0.31 1h3mB1 LEU 46 HD23 -0.04 0.01 -0.15 -0.04 0.89 0.68 1h3mB1 ALA 47 H 0.04 0.26 -0.65 -0.55 8.40 7.49 1h3mB1 ALA 47 HA 0.03 -0.01 0.22 -0.75 4.34 3.83 1h3mB1 ALA 47 HB3 0.03 -0.01 0.02 -0.04 1.41 1.41 1h3mB1 HIS 48 H 0.09 0.37 -0.17 -0.55 8.41 8.15 1h3mB1 HIS 48 HA -0.04 0.03 0.49 -0.75 4.63 4.37 1h3mB1 HIS 48 HB2 -0.08 0.01 0.09 -0.04 3.26 3.25 1h3mB1 HIS 48 HB3 -0.07 0.02 0.08 -0.04 3.20 3.18 1h3mB1 HIS 48 HD2 -0.08 -0.01 -0.01 -0.04 6.97 6.83 1h3mB1 HIS 48 HE1 -0.10 0.04 -0.02 -0.04 7.75 7.63 1h3mB1 PRO 49 HA -0.06 0.14 0.39 -0.51 4.44 4.40 1h3mB1 PRO 49 HB2 -0.19 -0.04 0.07 -0.04 2.28 2.07 1h3mB1 PRO 49 HB3 -0.09 0.01 0.07 -0.04 2.02 1.97 1h3mB1 PRO 49 HG2 -0.25 -0.03 0.10 -0.04 2.03 1.80 1h3mB1 PRO 49 HG3 -0.15 0.07 0.12 -0.04 2.03 2.03 1h3mB1 PRO 49 HD2 -1.07 -0.02 0.22 -0.04 3.68 2.77 1h3mB1 PRO 49 HD3 -0.28 0.28 0.30 -0.04 3.65 3.91 1h3mB1 ARG 50 H 0.20 0.01 -0.28 -0.55 8.46 7.84 1h3mB1 ARG 50 HA 0.06 0.06 0.33 -0.75 4.34 4.04 1h3mB1 ARG 50 HB2 0.30 -0.08 -0.00 -0.04 1.90 2.08 1h3mB1 ARG 50 HB3 0.06 0.02 0.01 -0.04 1.80 1.84 1h3mB1 ARG 50 HG2 0.05 0.20 0.07 -0.04 1.67 1.95 1h3mB1 ARG 50 HG3 0.10 -0.12 -0.00 -0.04 1.67 1.62 1h3mB1 ARG 50 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.13 1h3mB1 ARG 50 HD3 0.03 -0.08 -0.04 -0.04 3.22 3.08 1h3mB1 VAL 51 H 0.12 0.37 -0.39 -0.55 8.24 7.79 1h3mB1 VAL 51 HA 0.04 0.07 0.62 -0.75 4.13 4.11 1h3mB1 VAL 51 HB 0.04 0.27 0.05 -0.04 2.12 2.44 1h3mB1 VAL 51 HG13 0.01 -0.03 -0.27 -0.04 0.97 0.64 1h3mB1 VAL 51 HG23 -0.04 -0.06 -0.13 -0.04 0.95 0.68 1h3mB1 LYS 52 H 0.05 0.35 0.42 -0.55 8.42 8.69 1h3mB1 LYS 52 HA 0.04 0.10 0.45 -0.75 4.32 4.17 1h3mB1 LYS 52 HB2 0.05 0.01 0.22 -0.04 1.87 2.11 1h3mB1 LYS 52 HB3 0.04 -0.04 0.00 -0.04 1.79 1.75 1h3mB1 LYS 52 HG2 0.04 -0.09 0.03 -0.04 1.46 1.41 1h3mB1 LYS 52 HG3 0.04 -0.01 0.05 -0.04 1.46 1.50 1h3mB1 LYS 52 HD2 0.04 0.09 -0.20 -0.04 1.69 1.58 1h3mB1 LYS 52 HD3 0.04 -0.13 0.07 -0.04 1.68 1.62 1h3mB1 LYS 52 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.88 1h3mB1 LYS 52 HE3 0.03 -0.13 -0.01 -0.04 2.99 2.84 1h3mB1 ARG 53 H 0.04 0.22 0.19 -0.55 8.46 8.36 1h3mB1 ARG 53 HA 0.03 0.20 0.44 -0.75 4.34 4.26 1h3mB1 ARG 53 HB2 0.04 0.18 0.17 -0.04 1.90 2.25 1h3mB1 ARG 53 HB3 0.04 0.01 -0.18 -0.04 1.80 1.63 1h3mB1 ARG 53 HG2 0.04 -0.12 -0.07 -0.04 1.67 1.48 1h3mB1 ARG 53 HG3 0.03 -0.02 -0.28 -0.04 1.67 1.36 1h3mB1 ARG 53 HD2 0.04 -0.01 -0.11 -0.04 3.22 3.10 1h3mB1 ARG 53 HD3 0.03 -0.01 -0.15 -0.04 3.22 3.05 1h3mB1 VAL 54 H 0.01 0.71 0.34 -0.55 8.24 8.75 1h3mB1 VAL 54 HA 0.01 0.18 0.97 -0.75 4.13 4.54 1h3mB1 VAL 54 HB -0.04 -0.03 0.05 -0.04 2.12 2.06 1h3mB1 VAL 54 HG13 -0.00 -0.04 -0.28 -0.04 0.97 0.61 1h3mB1 VAL 54 HG23 -0.05 0.01 -0.19 -0.04 0.95 0.68 1h3mB1 VAL 55 H 0.02 0.84 0.37 -0.55 8.24 8.92 1h3mB1 VAL 55 HA 0.01 0.36 1.02 -0.75 4.13 4.76 1h3mB1 VAL 55 HB 0.01 -0.07 0.18 -0.04 2.12 2.20 1h3mB1 VAL 55 HG13 -0.01 -0.01 -0.26 -0.04 0.97 0.64 1h3mB1 VAL 55 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 1h3mB1 ILE 56 H -0.03 0.58 0.23 -0.55 8.25 8.48 1h3mB1 ILE 56 HA -0.05 0.14 0.93 -0.75 4.18 4.45 1h3mB1 ILE 56 HB -0.19 0.01 0.09 -0.04 1.89 1.76 1h3mB1 ILE 56 HG12 0.01 -0.01 -0.12 -0.04 1.49 1.33 1h3mB1 ILE 56 HG13 0.01 0.00 -0.32 -0.04 1.21 0.86 1h3mB1 ILE 56 HG23 -0.16 -0.02 -0.17 -0.04 0.93 0.54 1h3mB1 ILE 56 HD13 0.19 0.00 -0.11 -0.04 0.88 0.92 1h3mB1 ALA 57 H -0.06 0.53 0.16 -0.55 8.40 8.49 1h3mB1 ALA 57 HA -0.07 0.19 0.56 -0.75 4.34 4.26 1h3mB1 ALA 57 HB3 -0.04 -0.05 -0.04 -0.04 1.41 1.25 1h3mB1 ILE 58 H -0.12 0.69 0.21 -0.55 8.25 8.48 1h3mB1 ILE 58 HA -0.07 0.25 0.94 -0.75 4.18 4.55 1h3mB1 ILE 58 HB -0.13 -0.02 0.11 -0.04 1.89 1.81 1h3mB1 ILE 58 HG12 -0.16 0.02 -0.01 -0.04 1.49 1.30 1h3mB1 ILE 58 HG13 -0.06 0.03 -0.57 -0.04 1.21 0.57 1h3mB1 ILE 58 HG23 -0.62 0.03 -0.16 -0.04 0.93 0.14 1h3mB1 ILE 58 HD13 0.05 -0.04 0.03 -0.04 0.88 0.88 1h3mB1 SER 59 H 0.00 0.20 0.19 -0.55 8.46 8.31 1h3mB1 SER 59 HA -0.01 -0.01 0.43 -0.75 4.49 4.15 1h3mB1 SER 59 HB2 0.01 0.07 0.10 -0.04 3.95 4.09 1h3mB1 SER 59 HB3 0.01 -0.04 0.19 -0.04 3.93 4.05 1h3mB1 PRO 60 HA 0.00 0.11 0.38 -0.51 4.44 4.42 1h3mB1 PRO 60 HB2 0.01 -0.02 0.11 -0.04 2.28 2.34 1h3mB1 PRO 60 HB3 0.00 0.07 0.08 -0.04 2.02 2.13 1h3mB1 PRO 60 HG2 0.00 0.05 0.05 -0.04 2.03 2.09 1h3mB1 PRO 60 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 1h3mB1 PRO 60 HD2 0.00 0.07 0.15 -0.04 3.68 3.86 1h3mB1 PRO 60 HD3 -0.01 0.11 0.20 -0.04 3.65 3.91 1h3mB1 GLY 61 H 0.01 0.04 -0.19 -0.55 8.43 7.75 1h3mB1 GLY 61 HA2 0.01 0.20 0.45 -0.51 4.01 4.17 1h3mB1 GLY 61 HA3 0.01 -0.01 0.31 -0.51 4.01 3.82 1h3mB1 ASP 62 H 0.03 0.45 -0.10 -0.55 8.40 8.23 1h3mB1 ASP 62 HA 0.02 0.10 0.83 -0.75 4.63 4.81 1h3mB1 ASP 62 HB2 0.06 0.02 -0.04 -0.04 2.71 2.70 1h3mB1 ASP 62 HB3 0.05 0.21 0.07 -0.04 2.70 2.99 1h3mB1 SER 63 H -0.02 0.22 0.19 -0.55 8.46 8.31 1h3mB1 SER 63 HA 0.01 0.18 0.58 -0.75 4.49 4.50 1h3mB1 SER 63 HB2 -0.02 0.04 0.12 -0.04 3.95 4.06 1h3mB1 SER 63 HB3 -0.00 0.05 0.00 -0.04 3.93 3.94 1h3mB1 ARG 64 H -0.11 0.02 -0.17 -0.55 8.46 7.65 1h3mB1 ARG 64 HA -0.20 0.19 0.59 -0.75 4.34 4.16 1h3mB1 ARG 64 HB2 -0.44 -0.07 0.10 -0.04 1.90 1.44 1h3mB1 ARG 64 HB3 -1.30 0.05 -0.04 -0.04 1.80 0.47 1h3mB1 ARG 64 HG2 -0.39 0.05 0.02 -0.04 1.67 1.31 1h3mB1 ARG 64 HG3 -0.22 0.06 0.05 -0.04 1.67 1.52 1h3mB1 ARG 64 HD2 -0.10 -0.04 -0.01 -0.04 3.22 3.02 1h3mB1 ARG 64 HD3 -0.11 -0.03 0.02 -0.04 3.22 3.07 1h3mB1 PHE 65 H 0.04 0.10 -0.14 -0.55 8.34 7.80 1h3mB1 PHE 65 HA 0.00 0.07 0.32 -0.75 4.62 4.26 1h3mB1 PHE 65 HB2 0.14 -0.03 0.06 -0.04 3.15 3.28 1h3mB1 PHE 65 HB3 0.03 0.09 0.07 -0.04 3.06 3.21 1h3mB1 PHE 65 HD2 0.12 -0.00 -0.11 -0.04 7.28 7.24 1h3mB1 PHE 65 HE2 0.04 0.05 -0.12 -0.04 7.38 7.30 1h3mB1 PHE 65 HZ 0.02 0.13 -0.26 -0.04 7.32 7.17 1h3mB1 ALA 66 H 0.09 0.14 -0.17 -0.55 8.40 7.91 1h3mB1 ALA 66 HA -0.04 0.06 0.25 -0.75 4.34 3.85 1h3mB1 ALA 66 HB3 0.04 0.03 0.08 -0.04 1.41 1.51 1h3mB1 GLN 67 H -0.10 0.15 -0.82 -0.55 8.47 7.15 1h3mB1 GLN 67 HA -0.07 0.09 0.50 -0.75 4.36 4.13 1h3mB1 GLN 67 HB2 -0.10 0.19 0.04 -0.04 2.15 2.25 1h3mB1 GLN 67 HB3 -0.06 -0.05 0.13 -0.04 2.02 1.99 1h3mB1 GLN 67 HG2 -0.05 0.07 -0.01 -0.04 2.40 2.37 1h3mB1 GLN 67 HG3 -0.05 -0.04 0.04 -0.04 2.39 2.30 1h3mB1 GLN 67 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.83 1h3mB1 GLN 67 HE22 -0.02 -0.01 -0.08 -0.04 7.69 7.53 1h3mB1 LEU 68 H -0.27 0.57 -0.10 -0.55 8.37 8.02 1h3mB1 LEU 68 HA -0.09 0.24 0.91 -0.75 4.35 4.66 1h3mB1 LEU 68 HB2 -0.38 -0.07 0.15 -0.04 1.64 1.30 1h3mB1 LEU 68 HB3 -0.11 -0.03 0.13 -0.04 1.64 1.59 1h3mB1 LEU 68 HG -0.14 0.11 -0.02 -0.04 1.64 1.55 1h3mB1 LEU 68 HD13 0.08 -0.04 -0.01 -0.04 0.93 0.92 1h3mB1 LEU 68 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 1h3mB1 PRO 69 HA -0.03 0.11 0.38 -0.51 4.44 4.39 1h3mB1 PRO 69 HB2 0.04 0.00 -0.04 -0.04 2.28 2.24 1h3mB1 PRO 69 HB3 0.03 0.05 0.10 -0.04 2.02 2.17 1h3mB1 PRO 69 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 1h3mB1 PRO 69 HG3 -0.00 0.07 0.09 -0.04 2.03 2.15 1h3mB1 PRO 69 HD2 -0.04 0.04 0.26 -0.04 3.68 3.90 1h3mB1 PRO 69 HD3 -0.04 0.26 0.21 -0.04 3.65 4.04 1h3mB1 LEU 70 H -0.19 -0.02 -1.04 -0.55 8.37 6.56 1h3mB1 LEU 70 HA 0.01 0.09 0.45 -0.75 4.35 4.15 1h3mB1 LEU 70 HB2 -0.45 0.02 -0.02 -0.04 1.64 1.15 1h3mB1 LEU 70 HB3 0.10 0.04 -0.06 -0.04 1.64 1.68 1h3mB1 LEU 70 HG -0.07 -0.05 -0.08 -0.04 1.64 1.40 1h3mB1 LEU 70 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.87 1h3mB1 LEU 70 HD23 -0.12 0.02 -0.06 -0.04 0.89 0.69 1h3mB1 ALA 71 H -0.35 0.57 0.02 -0.55 8.40 8.10 1h3mB1 ALA 71 HA 0.18 0.02 0.39 -0.75 4.34 4.17 1h3mB1 ALA 71 HB3 -0.13 0.02 0.08 -0.04 1.41 1.33 1h3mB1 ASN 72 H 0.01 0.01 -0.87 -0.55 8.53 7.13 1h3mB1 ASN 72 HA 0.05 0.19 0.47 -0.75 4.76 4.72 1h3mB1 ASN 72 HB2 0.01 -0.04 0.12 -0.04 2.88 2.93 1h3mB1 ASN 72 HB3 0.02 0.05 0.03 -0.04 2.79 2.84 1h3mB1 ASN 72 HD21 -0.03 0.02 -0.16 -0.04 7.03 6.82 1h3mB1 ASN 72 HD22 -0.00 0.07 -0.28 -0.04 7.74 7.49 1h3mB1 HIS 73 H 0.14 0.16 0.06 -0.55 8.41 8.22 1h3mB1 HIS 73 HA 0.01 0.12 0.61 -0.75 4.63 4.62 1h3mB1 HIS 73 HB2 -0.00 0.03 0.17 -0.04 3.26 3.42 1h3mB1 HIS 73 HB3 0.02 -0.02 0.16 -0.04 3.20 3.33 1h3mB1 HIS 73 HD2 0.02 -0.00 -0.01 -0.04 6.97 6.93 1h3mB1 HIS 73 HE1 0.02 0.11 -0.02 -0.04 7.75 7.82 1h3mB1 PRO 74 HA 0.02 0.10 0.46 -0.51 4.44 4.50 1h3mB1 PRO 74 HB2 -0.05 0.03 0.01 -0.04 2.28 2.22 1h3mB1 PRO 74 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 1h3mB1 PRO 74 HG2 -0.19 0.01 0.11 -0.04 2.03 1.92 1h3mB1 PRO 74 HG3 -0.09 0.04 0.13 -0.04 2.03 2.07 1h3mB1 PRO 74 HD2 -0.83 0.04 0.25 -0.04 3.68 3.10 1h3mB1 PRO 74 HD3 -0.20 0.24 0.31 -0.04 3.65 3.96 1h3mB1 GLN 75 H 0.75 -0.01 -0.37 -0.55 8.47 8.30 1h3mB1 GLN 75 HA 0.11 0.25 0.90 -0.75 4.36 4.87 1h3mB1 GLN 75 HB2 0.24 -0.08 0.04 -0.04 2.15 2.31 1h3mB1 GLN 75 HB3 0.09 0.08 0.23 -0.04 2.02 2.38 1h3mB1 GLN 75 HG2 0.09 0.16 0.08 -0.04 2.40 2.69 1h3mB1 GLN 75 HG3 0.12 -0.16 -0.21 -0.04 2.39 2.09 1h3mB1 GLN 75 HE21 0.07 0.00 0.03 -0.04 6.97 7.03 1h3mB1 GLN 75 HE22 0.06 0.07 0.10 -0.04 7.69 7.89 1h3mB1 ILE 76 H 0.19 0.43 -0.21 -0.55 8.25 8.12 1h3mB1 ILE 76 HA 0.04 0.35 1.13 -0.75 4.18 4.95 1h3mB1 ILE 76 HB 0.12 -0.06 0.15 -0.04 1.89 2.06 1h3mB1 ILE 76 HG12 0.01 -0.09 -0.05 -0.04 1.49 1.32 1h3mB1 ILE 76 HG13 -0.04 0.15 0.02 -0.04 1.21 1.30 1h3mB1 ILE 76 HG23 0.17 -0.02 -0.20 -0.04 0.93 0.85 1h3mB1 ILE 76 HD13 -0.33 -0.05 -0.12 -0.04 0.88 0.34 1h3mB1 THR 77 H 0.04 0.37 0.21 -0.55 8.28 8.35 1h3mB1 THR 77 HA 0.05 0.13 0.84 -0.75 4.39 4.65 1h3mB1 THR 77 HB 0.02 -0.08 0.12 -0.04 4.32 4.33 1h3mB1 THR 77 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 1h3mB1 VAL 78 H 0.04 0.17 0.12 -0.55 8.24 8.02 1h3mB1 VAL 78 HA -0.08 0.20 0.97 -0.75 4.13 4.46 1h3mB1 VAL 78 HB 0.02 -0.01 0.10 -0.04 2.12 2.18 1h3mB1 VAL 78 HG13 -0.14 -0.01 0.04 -0.04 0.97 0.82 1h3mB1 VAL 78 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.88 1h3mB1 VAL 79 H -0.08 0.50 0.33 -0.55 8.24 8.44 1h3mB1 VAL 79 HA -0.02 0.12 0.41 -0.75 4.13 3.89 1h3mB1 VAL 79 HB -0.02 -0.07 0.08 -0.04 2.12 2.08 1h3mB1 VAL 79 HG13 -0.01 0.02 -0.22 -0.04 0.97 0.72 1h3mB1 VAL 79 HG23 -0.03 0.01 -0.33 -0.04 0.95 0.56 1h3mB1 ASP 80 H -0.02 0.13 0.13 -0.55 8.40 8.09 1h3mB1 ASP 80 HA -0.03 0.32 0.73 -0.75 4.63 4.89 1h3mB1 ASP 80 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.75 1h3mB1 ASP 80 HB3 -0.01 -0.00 0.09 -0.04 2.70 2.73 1h3mB1 GLY 81 H -0.03 0.40 0.08 -0.55 8.43 8.34 1h3mB1 GLY 81 HA2 -0.03 -0.03 0.07 -0.51 4.01 3.51 1h3mB1 GLY 81 HA3 -0.02 -0.08 0.05 -0.51 4.01 3.45 1h3mB1 GLY 82 H -0.02 0.10 0.06 -0.55 8.43 8.03 1h3mB1 GLY 82 HA2 -0.01 0.26 0.71 -0.51 4.01 4.47 1h3mB1 GLY 82 HA3 -0.01 -0.06 0.29 -0.51 4.01 3.72 1h3mB1 ASP 83 H -0.01 0.14 0.15 -0.55 8.40 8.13 1h3mB1 ASP 83 HA -0.01 0.16 0.56 -0.75 4.63 4.58 1h3mB1 ASP 83 HB2 -0.01 0.02 0.00 -0.04 2.71 2.68 1h3mB1 ASP 83 HB3 -0.01 0.06 0.10 -0.04 2.70 2.81 1h3mB1 GLU 84 H -0.02 0.01 0.02 -0.55 8.60 8.07 1h3mB1 GLU 84 HA -0.02 0.28 0.72 -0.75 4.29 4.52 1h3mB1 GLU 84 HB2 -0.03 -0.15 0.04 -0.04 2.09 1.91 1h3mB1 GLU 84 HB3 -0.03 -0.03 0.12 -0.04 1.99 2.01 1h3mB1 GLU 84 HG2 -0.02 0.20 -0.21 -0.04 2.34 2.27 1h3mB1 GLU 84 HG3 -0.03 0.00 -0.11 -0.04 2.34 2.17 1h3mB1 ARG 85 H -0.02 0.28 0.08 -0.55 8.46 8.26 1h3mB1 ARG 85 HA -0.02 0.06 0.41 -0.75 4.34 4.04 1h3mB1 ARG 85 HB2 -0.01 0.06 0.09 -0.04 1.90 2.00 1h3mB1 ARG 85 HB3 -0.01 0.05 0.08 -0.04 1.80 1.88 1h3mB1 ARG 85 HG2 -0.01 -0.02 -0.41 -0.04 1.67 1.19 1h3mB1 ARG 85 HG3 -0.01 -0.02 -0.02 -0.04 1.67 1.58 1h3mB1 ARG 85 HD2 -0.00 0.22 0.01 -0.04 3.22 3.41 1h3mB1 ARG 85 HD3 0.01 -0.11 -0.05 -0.04 3.22 3.03 1h3mB1 ALA 86 H -0.03 0.11 -0.23 -0.55 8.40 7.71 1h3mB1 ALA 86 HA -0.03 0.08 0.21 -0.75 4.34 3.85 1h3mB1 ALA 86 HB3 -0.05 0.04 -0.03 -0.04 1.41 1.33 1h3mB1 ASP 87 H -0.03 0.02 -0.26 -0.55 8.40 7.58 1h3mB1 ASP 87 HA -0.03 0.12 0.31 -0.75 4.63 4.27 1h3mB1 ASP 87 HB2 -0.02 -0.16 0.15 -0.04 2.71 2.64 1h3mB1 ASP 87 HB3 -0.02 0.09 -0.01 -0.04 2.70 2.73 1h3mB1 SER 88 H -0.02 0.30 -0.19 -0.55 8.46 8.01 1h3mB1 SER 88 HA -0.01 0.09 0.24 -0.75 4.49 4.05 1h3mB1 SER 88 HB2 -0.02 0.21 0.09 -0.04 3.95 4.20 1h3mB1 SER 88 HB3 -0.02 -0.04 -0.07 -0.04 3.93 3.76 1h3mB1 VAL 89 H -0.01 0.42 -0.32 -0.55 8.24 7.78 1h3mB1 VAL 89 HA 0.01 0.01 0.31 -0.75 4.13 3.70 1h3mB1 VAL 89 HB -0.00 0.09 0.05 -0.04 2.12 2.21 1h3mB1 VAL 89 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.79 1h3mB1 VAL 89 HG23 0.01 0.05 -0.05 -0.04 0.95 0.92 1h3mB1 LEU 90 H -0.01 0.42 -0.03 -0.55 8.37 8.20 1h3mB1 LEU 90 HA 0.04 0.00 0.42 -0.75 4.35 4.07 1h3mB1 LEU 90 HB2 -0.01 0.17 0.18 -0.04 1.64 1.93 1h3mB1 LEU 90 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.53 1h3mB1 LEU 90 HG -0.06 -0.02 0.01 -0.04 1.64 1.52 1h3mB1 LEU 90 HD13 -0.08 -0.02 -0.20 -0.04 0.93 0.59 1h3mB1 LEU 90 HD23 -0.14 0.02 0.04 -0.04 0.89 0.76 1h3mB1 THR 91 H 0.00 0.56 -0.18 -0.55 8.28 8.12 1h3mB1 THR 91 HA 0.01 0.01 0.47 -0.75 4.39 4.12 1h3mB1 THR 91 HB -0.01 0.21 0.08 -0.04 4.32 4.56 1h3mB1 THR 91 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.14 1h3mB1 GLY 92 H 0.00 0.49 -0.15 -0.55 8.43 8.23 1h3mB1 GLY 92 HA2 0.00 -0.02 0.22 -0.51 4.01 3.70 1h3mB1 GLY 92 HA3 0.01 -0.00 0.24 -0.51 4.01 3.75 1h3mB1 LEU 93 H 0.02 0.53 -0.22 -0.55 8.37 8.16 1h3mB1 LEU 93 HA 0.02 0.04 0.38 -0.75 4.35 4.03 1h3mB1 LEU 93 HB2 0.04 0.07 -0.03 -0.04 1.64 1.69 1h3mB1 LEU 93 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 1h3mB1 LEU 93 HG 0.03 0.38 -0.03 -0.04 1.64 1.98 1h3mB1 LEU 93 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.78 1h3mB1 LEU 93 HD23 0.03 -0.03 -0.13 -0.04 0.89 0.72 1h3mB1 LYS 94 H 0.01 0.45 -0.37 -0.55 8.42 7.95 1h3mB1 LYS 94 HA -0.03 0.07 0.56 -0.75 4.32 4.18 1h3mB1 LYS 94 HB2 -0.00 0.13 0.11 -0.04 1.87 2.08 1h3mB1 LYS 94 HB3 -0.01 -0.06 0.05 -0.04 1.79 1.73 1h3mB1 LYS 94 HG2 -0.02 -0.05 0.00 -0.04 1.46 1.35 1h3mB1 LYS 94 HG3 0.01 0.21 0.11 -0.04 1.46 1.75 1h3mB1 LYS 94 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 1h3mB1 LYS 94 HD3 -0.00 -0.05 -0.00 -0.04 1.68 1.59 1h3mB1 LYS 94 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.88 1h3mB1 LYS 94 HE3 0.01 0.05 0.02 -0.04 2.99 3.04 1h3mB1 ALA 95 H 0.00 0.30 -0.15 -0.55 8.40 8.01 1h3mB1 ALA 95 HA 0.01 0.05 0.50 -0.75 4.34 4.15 1h3mB1 ALA 95 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 1h3mB1 ALA 96 H 0.01 0.15 -0.89 -0.55 8.40 7.12 1h3mB1 ALA 96 HA 0.03 0.01 0.09 -0.75 4.34 3.71 1h3mB1 ALA 96 HB3 0.02 0.05 0.03 -0.04 1.41 1.46 1h3mB1 GLY 97 H 0.01 0.17 -0.57 -0.55 8.43 7.49 1h3mB1 GLY 97 HA2 0.01 0.02 0.24 -0.51 4.01 3.77 1h3mB1 GLY 97 HA3 0.02 0.01 0.33 -0.51 4.01 3.86 1h3mB1 ASP 98 H 0.02 0.13 0.12 -0.55 8.40 8.12 1h3mB1 ASP 98 HA 0.01 0.18 0.70 -0.75 4.63 4.77 1h3mB1 ASP 98 HB2 0.03 0.01 0.11 -0.04 2.71 2.82 1h3mB1 ASP 98 HB3 0.02 -0.00 0.16 -0.04 2.70 2.84 1h3mB1 ALA 99 H 0.03 0.35 -0.41 -0.55 8.40 7.83 1h3mB1 ALA 99 HA 0.07 0.11 0.59 -0.75 4.34 4.36 1h3mB1 ALA 99 HB3 0.08 0.02 0.06 -0.04 1.41 1.52 1h3mB1 GLN 100 H 0.11 0.29 0.24 -0.55 8.47 8.57 1h3mB1 GLN 100 HA -0.02 0.09 0.73 -0.75 4.36 4.41 1h3mB1 GLN 100 HB2 0.22 0.14 0.16 -0.04 2.15 2.62 1h3mB1 GLN 100 HB3 0.08 -0.08 0.19 -0.04 2.02 2.17 1h3mB1 GLN 100 HG2 0.03 -0.08 0.06 -0.04 2.40 2.38 1h3mB1 GLN 100 HG3 0.06 0.10 0.02 -0.04 2.39 2.52 1h3mB1 GLN 100 HE21 0.13 -0.03 0.07 -0.04 6.97 7.10 1h3mB1 GLN 100 HE22 0.07 -0.02 0.05 -0.04 7.69 7.74 1h3mB1 TRP 101 H 0.21 0.24 -0.11 -0.55 7.97 7.77 1h3mB1 TRP 101 HA -0.14 -0.02 0.90 -0.75 4.62 4.60 1h3mB1 TRP 101 HB2 0.01 0.04 -0.04 -0.04 3.23 3.20 1h3mB1 TRP 101 HB3 -0.43 0.02 -0.16 -0.04 3.23 2.62 1h3mB1 TRP 101 HD1 -0.09 -0.06 -0.30 -0.04 7.22 6.73 1h3mB1 TRP 101 HE1 -0.09 0.05 0.02 -0.04 10.20 10.14 1h3mB1 TRP 101 HE3 -1.61 0.03 -0.47 -0.04 7.59 5.50 1h3mB1 TRP 101 HZ2 -0.10 0.22 0.01 -0.04 7.44 7.53 1h3mB1 TRP 101 HZ3 -0.48 0.04 -0.24 -0.04 7.13 6.41 1h3mB1 TRP 101 HH2 -0.13 -0.21 -0.36 -0.04 7.19 6.45 1h3mB1 VAL 102 H 0.03 0.93 0.34 -0.55 8.24 9.00 1h3mB1 VAL 102 HA 0.19 0.39 1.22 -0.75 4.13 5.18 1h3mB1 VAL 102 HB 0.06 -0.06 -0.02 -0.04 2.12 2.06 1h3mB1 VAL 102 HG13 0.11 -0.01 -0.25 -0.04 0.97 0.78 1h3mB1 VAL 102 HG23 0.05 0.00 -0.18 -0.04 0.95 0.78 1h3mB1 LEU 103 H 0.18 0.75 0.41 -0.55 8.37 9.17 1h3mB1 LEU 103 HA 0.26 0.18 0.88 -0.75 4.35 4.91 1h3mB1 LEU 103 HB2 0.14 0.02 -0.07 -0.04 1.64 1.69 1h3mB1 LEU 103 HB3 0.07 -0.03 0.15 -0.04 1.64 1.79 1h3mB1 LEU 103 HG -0.03 -0.07 -0.19 -0.04 1.64 1.32 1h3mB1 LEU 103 HD13 -0.28 0.00 -0.18 -0.04 0.93 0.44 1h3mB1 LEU 103 HD23 -0.15 0.01 -0.11 -0.04 0.89 0.60 1h3mB1 VAL 104 H 0.12 0.76 0.39 -0.55 8.24 8.95 1h3mB1 VAL 104 HA 0.10 0.32 1.17 -0.75 4.13 4.96 1h3mB1 VAL 104 HB 0.15 -0.10 0.19 -0.04 2.12 2.32 1h3mB1 VAL 104 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.89 1h3mB1 VAL 104 HG23 0.14 0.02 -0.14 -0.04 0.95 0.92 1h3mB1 HIS 105 H 0.11 0.67 0.36 -0.55 8.41 9.01 1h3mB1 HIS 105 HA 0.01 -0.00 1.02 -0.75 4.63 4.90 1h3mB1 HIS 105 HB2 -0.01 -0.03 -0.24 -0.04 3.26 2.94 1h3mB1 HIS 105 HB3 -0.01 0.06 -0.07 -0.04 3.20 3.14 1h3mB1 HIS 105 HD2 -0.01 -0.07 -0.26 -0.04 6.97 6.58 1h3mB1 HIS 105 HE1 -0.03 0.01 -0.09 -0.04 7.75 7.60 1h3mB1 ASP 106 H -0.51 0.10 0.12 -0.55 8.40 7.56 1h3mB1 ASP 106 HA -0.15 0.08 0.58 -0.75 4.63 4.38 1h3mB1 ASP 106 HB2 -0.32 0.04 0.12 -0.04 2.71 2.50 1h3mB1 ASP 106 HB3 -0.23 -0.10 -0.14 -0.04 2.70 2.18 1h3mB1 ALA 107 H -0.10 0.22 0.19 -0.55 8.40 8.17 1h3mB1 ALA 107 HA -0.02 0.17 0.40 -0.75 4.34 4.14 1h3mB1 ALA 107 HB3 -0.08 0.01 0.05 -0.04 1.41 1.35 1h3mB1 ALA 108 H -0.09 0.02 -0.19 -0.55 8.40 7.59 1h3mB1 ALA 108 HA -0.02 0.20 0.63 -0.75 4.34 4.39 1h3mB1 ALA 108 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 1h3mB1 ARG 109 H -0.09 0.38 -0.70 -0.55 8.46 7.50 1h3mB1 ARG 109 HA 0.00 0.41 0.94 -0.75 4.34 4.94 1h3mB1 ARG 109 HB2 -0.27 0.04 0.08 -0.04 1.90 1.71 1h3mB1 ARG 109 HB3 0.06 0.01 -0.04 -0.04 1.80 1.78 1h3mB1 ARG 109 HG2 -0.03 0.10 -0.32 -0.04 1.67 1.38 1h3mB1 ARG 109 HG3 -0.12 -0.18 -0.23 -0.04 1.67 1.10 1h3mB1 ARG 109 HD2 -0.08 -0.14 0.01 -0.04 3.22 2.97 1h3mB1 ARG 109 HD3 0.01 0.15 -0.07 -0.04 3.22 3.27 1h3mB1 PRO 110 HA 0.11 0.15 0.26 -0.51 4.44 4.44 1h3mB1 PRO 110 HB2 -0.04 0.04 -0.06 -0.04 2.28 2.19 1h3mB1 PRO 110 HB3 0.09 0.05 0.04 -0.04 2.02 2.17 1h3mB1 PRO 110 HG2 -0.00 0.04 -0.07 -0.04 2.03 1.96 1h3mB1 PRO 110 HG3 0.02 -0.02 -0.05 -0.04 2.03 1.95 1h3mB1 PRO 110 HD2 0.02 0.28 0.15 -0.04 3.68 4.09 1h3mB1 PRO 110 HD3 0.03 0.13 -0.37 -0.04 3.65 3.40 1h3mB1 CYS 111 H -0.01 0.10 -0.27 -0.55 8.50 7.77 1h3mB1 CYS 111 HA -0.09 0.23 0.31 -0.75 4.58 4.27 1h3mB1 CYS 111 HB2 -0.11 -0.06 0.13 -0.04 2.97 2.89 1h3mB1 CYS 111 HB3 -0.18 -0.00 0.03 -0.04 2.97 2.77 1h3mB1 LEU 112 H -0.06 0.15 -0.42 -0.55 8.37 7.49 1h3mB1 LEU 112 HA -0.19 -0.10 0.33 -0.75 4.35 3.64 1h3mB1 LEU 112 HB2 -0.10 0.03 0.04 -0.04 1.64 1.56 1h3mB1 LEU 112 HB3 -0.13 0.08 -0.00 -0.04 1.64 1.55 1h3mB1 LEU 112 HG -0.13 0.02 -0.32 -0.04 1.64 1.17 1h3mB1 LEU 112 HD13 -0.11 -0.03 0.03 -0.04 0.93 0.78 1h3mB1 LEU 112 HD23 -0.42 0.00 -0.13 -0.04 0.89 0.30 1h3mB1 HIS 113 H -0.18 -0.01 0.21 -0.55 8.41 7.89 1h3mB1 HIS 113 HA -0.04 0.32 0.93 -0.75 4.63 5.09 1h3mB1 HIS 113 HB2 -0.04 -0.18 0.08 -0.04 3.26 3.07 1h3mB1 HIS 113 HB3 -0.04 -0.07 0.11 -0.04 3.20 3.16 1h3mB1 HIS 113 HD2 -0.08 -0.15 0.02 -0.04 6.97 6.71 1h3mB1 HIS 113 HE1 -0.07 0.11 -0.06 -0.04 7.75 7.69 1h3mB1 GLN 114 H 0.08 0.23 0.16 -0.55 8.47 8.39 1h3mB1 GLN 114 HA 0.02 0.15 0.31 -0.75 4.36 4.09 1h3mB1 GLN 114 HB2 0.02 -0.02 0.14 -0.04 2.15 2.25 1h3mB1 GLN 114 HB3 0.03 0.03 0.03 -0.04 2.02 2.07 1h3mB1 GLN 114 HG2 0.03 0.01 0.09 -0.04 2.40 2.49 1h3mB1 GLN 114 HG3 0.02 0.05 0.02 -0.04 2.39 2.44 1h3mB1 GLN 114 HE21 0.01 0.43 0.05 -0.04 6.97 7.41 1h3mB1 GLN 114 HE22 0.01 -0.04 -0.08 -0.04 7.69 7.54 1h3mB1 ASP 115 H 0.03 0.11 -0.10 -0.55 8.40 7.89 1h3mB1 ASP 115 HA 0.00 0.12 0.32 -0.75 4.63 4.32 1h3mB1 ASP 115 HB2 -0.01 0.06 0.06 -0.04 2.71 2.78 1h3mB1 ASP 115 HB3 -0.01 0.04 0.08 -0.04 2.70 2.77 1h3mB1 ASP 116 H 0.03 0.13 -0.20 -0.55 8.40 7.81 1h3mB1 ASP 116 HA -0.01 0.12 0.50 -0.75 4.63 4.49 1h3mB1 ASP 116 HB2 -0.01 0.12 0.14 -0.04 2.71 2.92 1h3mB1 ASP 116 HB3 -0.02 0.06 -0.00 -0.04 2.70 2.69 1h3mB1 LEU 117 H -0.05 0.35 -0.24 -0.55 8.37 7.89 1h3mB1 LEU 117 HA -0.17 0.04 0.33 -0.75 4.35 3.80 1h3mB1 LEU 117 HB2 -0.12 0.04 0.03 -0.04 1.64 1.55 1h3mB1 LEU 117 HB3 -0.08 0.15 0.13 -0.04 1.64 1.81 1h3mB1 LEU 117 HG -0.42 -0.05 -0.15 -0.04 1.64 0.98 1h3mB1 LEU 117 HD13 -0.28 -0.02 -0.01 -0.04 0.93 0.57 1h3mB1 LEU 117 HD23 -0.11 0.02 -0.02 -0.04 0.89 0.75 1h3mB1 ALA 118 H -0.05 0.42 -0.13 -0.55 8.40 8.10 1h3mB1 ALA 118 HA -0.15 0.04 0.43 -0.75 4.34 3.90 1h3mB1 ALA 118 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 1h3mB1 ARG 119 H -0.06 0.29 -0.35 -0.55 8.46 7.79 1h3mB1 ARG 119 HA -0.05 0.07 0.60 -0.75 4.34 4.21 1h3mB1 ARG 119 HB2 -0.03 0.09 0.16 -0.04 1.90 2.08 1h3mB1 ARG 119 HB3 -0.03 -0.00 -0.08 -0.04 1.80 1.65 1h3mB1 ARG 119 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.63 1h3mB1 ARG 119 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 1h3mB1 ARG 119 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 1h3mB1 ARG 119 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.14 1h3mB1 LEU 120 H -0.13 0.43 -0.19 -0.55 8.37 7.94 1h3mB1 LEU 120 HA -0.08 0.02 0.36 -0.75 4.35 3.90 1h3mB1 LEU 120 HB2 -0.10 0.00 -0.03 -0.04 1.64 1.47 1h3mB1 LEU 120 HB3 -0.22 0.09 0.11 -0.04 1.64 1.58 1h3mB1 LEU 120 HG -0.21 -0.00 -0.37 -0.04 1.64 1.01 1h3mB1 LEU 120 HD13 -0.03 0.03 -0.27 -0.04 0.93 0.63 1h3mB1 LEU 120 HD23 -0.13 -0.01 -0.20 -0.04 0.89 0.50 1h3mB1 LEU 121 H -0.37 0.73 -0.06 -0.55 8.37 8.13 1h3mB1 LEU 121 HA -1.11 0.00 0.27 -0.75 4.35 2.76 1h3mB1 LEU 121 HB2 -0.46 0.01 0.10 -0.04 1.64 1.25 1h3mB1 LEU 121 HB3 -0.45 -0.01 -0.03 -0.04 1.64 1.10 1h3mB1 LEU 121 HG -0.68 0.24 0.02 -0.04 1.64 1.18 1h3mB1 LEU 121 HD13 -0.91 -0.01 -0.10 -0.04 0.93 -0.12 1h3mB1 LEU 121 HD23 -1.37 -0.02 -0.14 -0.04 0.89 -0.68 1h3mB1 ALA 122 H -0.16 0.42 -0.35 -0.55 8.40 7.75 1h3mB1 ALA 122 HA -0.10 -0.01 0.29 -0.75 4.34 3.76 1h3mB1 ALA 122 HB3 -0.06 0.08 0.07 -0.04 1.41 1.45 1h3mB1 LEU 123 H -0.07 0.53 -0.51 -0.55 8.37 7.77 1h3mB1 LEU 123 HA -0.05 -0.02 0.34 -0.75 4.35 3.86 1h3mB1 LEU 123 HB2 0.07 0.30 0.05 -0.04 1.64 2.02 1h3mB1 LEU 123 HB3 -0.01 -0.16 -0.10 -0.04 1.64 1.34 1h3mB1 LEU 123 HG 0.00 0.14 -0.00 -0.04 1.64 1.73 1h3mB1 LEU 123 HD13 0.06 -0.02 -0.28 -0.04 0.93 0.65 1h3mB1 LEU 123 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.77 1h3mB1 SER 124 H -0.26 0.69 -0.27 -0.55 8.46 8.07 1h3mB1 SER 124 HA -1.52 0.01 0.32 -0.75 4.49 2.55 1h3mB1 SER 124 HB2 -1.61 -0.03 0.06 -0.04 3.95 2.33 1h3mB1 SER 124 HB3 -0.87 0.03 0.06 -0.04 3.93 3.10 1h3mB1 GLU 125 H -0.17 0.49 -0.62 -0.55 8.60 7.76 1h3mB1 GLU 125 HA -0.05 0.07 0.53 -0.75 4.29 4.09 1h3mB1 GLU 125 HB2 -0.08 0.02 0.09 -0.04 2.09 2.08 1h3mB1 GLU 125 HB3 -0.04 0.01 0.02 -0.04 1.99 1.94 1h3mB1 GLU 125 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 1h3mB1 GLU 125 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 1h3mB1 THR 126 H -0.05 0.57 0.02 -0.55 8.28 8.28 1h3mB1 THR 126 HA 0.02 0.11 0.49 -0.75 4.39 4.26 1h3mB1 THR 126 HB -0.02 0.03 0.05 -0.04 4.32 4.33 1h3mB1 THR 126 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.06 1h3mB1 SER 127 H 0.04 0.50 0.29 -0.55 8.46 8.75 1h3mB1 SER 127 HA 0.11 0.16 0.95 -0.75 4.49 4.95 1h3mB1 SER 127 HB2 0.09 0.07 0.05 -0.04 3.95 4.13 1h3mB1 SER 127 HB3 0.28 -0.05 -0.00 -0.04 3.93 4.11 1h3mB1 ARG 128 H 0.13 0.06 0.26 -0.55 8.46 8.35 1h3mB1 ARG 128 HA 0.16 0.24 0.78 -0.75 4.34 4.76 1h3mB1 ARG 128 HB2 0.04 0.00 0.11 -0.04 1.90 2.01 1h3mB1 ARG 128 HB3 0.08 0.07 0.01 -0.04 1.80 1.93 1h3mB1 ARG 128 HG2 0.08 -0.00 -0.09 -0.04 1.67 1.62 1h3mB1 ARG 128 HG3 0.07 0.02 -0.00 -0.04 1.67 1.72 1h3mB1 ARG 128 HD2 0.07 0.07 0.01 -0.04 3.22 3.33 1h3mB1 ARG 128 HD3 0.10 -0.17 0.17 -0.04 3.22 3.27 1h3mB1 THR 129 H 0.13 -0.11 0.19 -0.55 8.28 7.94 1h3mB1 THR 129 HA -0.05 0.21 0.92 -0.75 4.39 4.71 1h3mB1 THR 129 HB 0.13 0.03 0.09 -0.04 4.32 4.53 1h3mB1 THR 129 HG23 0.12 -0.01 -0.33 -0.04 1.22 0.95 1h3mB1 GLY 130 H 0.29 -0.07 -0.05 -0.55 8.43 8.06 1h3mB1 GLY 130 HA2 0.39 0.04 0.25 -0.51 4.01 4.18 1h3mB1 GLY 130 HA3 0.29 0.28 0.91 -0.51 4.01 4.99 1h3mB1 GLY 131 H -0.16 0.73 0.36 -0.55 8.43 8.81 1h3mB1 GLY 131 HA2 0.07 0.01 0.50 -0.51 4.01 4.08 1h3mB1 GLY 131 HA3 0.01 0.05 0.29 -0.51 4.01 3.85 1h3mB1 ILE 132 H -0.04 0.65 0.29 -0.55 8.25 8.61 1h3mB1 ILE 132 HA -0.06 0.17 1.10 -0.75 4.18 4.64 1h3mB1 ILE 132 HB 0.03 0.18 0.17 -0.04 1.89 2.24 1h3mB1 ILE 132 HG12 -0.02 0.09 0.03 -0.04 1.49 1.55 1h3mB1 ILE 132 HG13 -0.03 0.03 -0.39 -0.04 1.21 0.78 1h3mB1 ILE 132 HG23 0.12 -0.06 -0.09 -0.04 0.93 0.86 1h3mB1 ILE 132 HD13 0.04 -0.03 -0.02 -0.04 0.88 0.83 1h3mB1 LEU 133 H -0.00 0.42 0.15 -0.55 8.37 8.40 1h3mB1 LEU 133 HA -0.00 0.27 0.72 -0.75 4.35 4.58 1h3mB1 LEU 133 HB2 0.02 -0.04 -0.20 -0.04 1.64 1.38 1h3mB1 LEU 133 HB3 0.03 -0.03 -0.07 -0.04 1.64 1.53 1h3mB1 LEU 133 HG -0.03 0.05 -0.11 -0.04 1.64 1.51 1h3mB1 LEU 133 HD13 -0.03 -0.01 -0.14 -0.04 0.93 0.71 1h3mB1 LEU 133 HD23 -0.03 0.03 -0.15 -0.04 0.89 0.70 1h3mB1 ALA 134 H 0.10 0.60 0.37 -0.55 8.40 8.92 1h3mB1 ALA 134 HA 0.19 0.13 0.51 -0.75 4.34 4.41 1h3mB1 ALA 134 HB3 0.13 -0.01 -0.14 -0.04 1.41 1.35 1h3mB1 ALA 135 H 0.45 0.51 0.19 -0.55 8.40 9.01 1h3mB1 ALA 135 HA 0.20 0.19 0.88 -0.75 4.34 4.86 1h3mB1 ALA 135 HB3 0.05 0.01 -0.06 -0.04 1.41 1.37 1h3mB1 PRO 136 HA -1.09 0.10 0.43 -0.51 4.44 3.37 1h3mB1 PRO 136 HB2 -0.34 -0.01 -0.09 -0.04 2.28 1.80 1h3mB1 PRO 136 HB3 -0.69 0.06 0.04 -0.04 2.02 1.40 1h3mB1 PRO 136 HG2 -0.37 0.03 0.04 -0.04 2.03 1.69 1h3mB1 PRO 136 HG3 -1.49 0.04 0.02 -0.04 2.03 0.56 1h3mB1 PRO 136 HD2 -0.15 0.09 0.18 -0.04 3.68 3.76 1h3mB1 PRO 136 HD3 -0.08 0.17 0.15 -0.04 3.65 3.85 1h3mB1 VAL 137 H -0.29 0.71 0.43 -0.55 8.24 8.53 1h3mB1 VAL 137 HA 0.08 0.01 0.70 -0.75 4.13 4.16 1h3mB1 VAL 137 HB -0.10 0.13 0.20 -0.04 2.12 2.30 1h3mB1 VAL 137 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 1h3mB1 VAL 137 HG23 -0.22 -0.01 -0.22 -0.04 0.95 0.46 1h3mB1 ARG 138 H 0.02 0.09 0.19 -0.55 8.46 8.20 1h3mB1 ARG 138 HA -0.05 0.20 0.78 -0.75 4.34 4.51 1h3mB1 ARG 138 HB2 -0.01 -0.02 -0.05 -0.04 1.90 1.77 1h3mB1 ARG 138 HB3 -0.03 -0.01 0.09 -0.04 1.80 1.81 1h3mB1 ARG 138 HG2 -0.05 0.13 -0.12 -0.04 1.67 1.59 1h3mB1 ARG 138 HG3 -0.03 -0.03 -0.02 -0.04 1.67 1.55 1h3mB1 ARG 138 HD2 -0.05 -0.03 -0.02 -0.04 3.22 3.08 1h3mB1 ARG 138 HD3 -0.09 0.03 -0.15 -0.04 3.22 2.97 1h3mB1 ASP 139 H 0.01 -0.01 0.03 -0.55 8.40 7.88 1h3mB1 ASP 139 HA 0.00 0.11 0.59 -0.75 4.63 4.58 1h3mB1 ASP 139 HB2 0.04 -0.07 0.07 -0.04 2.71 2.71 1h3mB1 ASP 139 HB3 0.02 0.04 -0.15 -0.04 2.70 2.58 1h3mB1 THR 140 H 0.00 0.12 0.13 -0.55 8.28 7.99 1h3mB1 THR 140 HA -0.00 0.10 0.74 -0.75 4.39 4.47 1h3mB1 THR 140 HB 0.00 -0.03 0.15 -0.04 4.32 4.40 1h3mB1 THR 140 HG23 0.00 0.00 -0.11 -0.04 1.22 1.08 1h3mB1 MET 141 H -0.00 0.27 0.18 -0.55 8.47 8.37 1h3mB1 MET 141 HA -0.01 0.14 0.87 -0.75 4.52 4.77 1h3mB1 MET 141 HB2 -0.00 0.07 0.05 -0.04 2.15 2.23 1h3mB1 MET 141 HB3 -0.01 0.04 -0.05 -0.04 2.03 1.96 1h3mB1 MET 141 HG2 -0.01 0.01 -0.35 -0.04 2.63 2.24 1h3mB1 MET 141 HG3 -0.03 0.03 -0.12 -0.04 2.56 2.40 1h3mB1 MET 141 HE3 -0.07 -0.00 -0.09 -0.04 2.10 1.90 1h3mB1 LYS 142 H -0.02 0.22 0.17 -0.55 8.42 8.24 1h3mB1 LYS 142 HA -0.04 0.22 1.11 -0.75 4.32 4.86 1h3mB1 LYS 142 HB2 -0.03 -0.02 -0.04 -0.04 1.87 1.74 1h3mB1 LYS 142 HB3 -0.04 0.06 -0.03 -0.04 1.79 1.74 1h3mB1 LYS 142 HG2 -0.01 -0.01 -0.21 -0.04 1.46 1.19 1h3mB1 LYS 142 HG3 -0.01 0.00 -0.11 -0.04 1.46 1.30 1h3mB1 LYS 142 HD2 -0.01 0.03 -0.17 -0.04 1.69 1.50 1h3mB1 LYS 142 HD3 -0.00 0.07 -0.48 -0.04 1.68 1.23 1h3mB1 LYS 142 HE2 -0.00 0.00 -0.16 -0.04 2.99 2.78 1h3mB1 LYS 142 HE3 -0.00 0.00 -0.11 -0.04 2.99 2.84 1h3mB1 ARG 143 H -0.18 0.69 0.26 -0.55 8.46 8.67 1h3mB1 ARG 143 HA -0.10 0.12 0.82 -0.75 4.34 4.43 1h3mB1 ARG 143 HB2 -0.23 -0.01 -0.00 -0.04 1.90 1.61 1h3mB1 ARG 143 HB3 -0.73 -0.11 0.11 -0.04 1.80 1.03 1h3mB1 ARG 143 HG2 -0.21 -0.02 -0.07 -0.04 1.67 1.33 1h3mB1 ARG 143 HG3 -0.11 0.13 0.03 -0.04 1.67 1.67 1h3mB1 ARG 143 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1h3mB1 ARG 143 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1h3mB1 ALA 144 H -0.06 0.14 0.06 -0.55 8.40 7.99 1h3mB1 ALA 144 HA -0.05 0.16 0.64 -0.75 4.34 4.34 1h3mB1 ALA 144 HB3 -0.03 0.04 0.04 -0.04 1.41 1.42 1h3mB1 GLU 145 H -0.03 0.52 0.18 -0.55 8.60 8.72 1h3mB1 GLU 145 HA -0.01 0.08 0.59 -0.75 4.29 4.19 1h3mB1 GLU 145 HB2 -0.01 -0.15 0.00 -0.04 2.09 1.89 1h3mB1 GLU 145 HB3 -0.00 0.08 -0.03 -0.04 1.99 2.00 1h3mB1 GLU 145 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1h3mB1 GLU 145 HG3 -0.01 0.02 -0.21 -0.04 2.34 2.09 1h3mB1 PRO 146 HA -0.00 0.04 0.24 -0.51 4.44 4.21 1h3mB1 PRO 146 HB2 0.00 0.02 0.06 -0.04 2.28 2.33 1h3mB1 PRO 146 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1h3mB1 PRO 146 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 1h3mB1 PRO 146 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 1h3mB1 PRO 146 HD2 0.01 0.09 0.15 -0.04 3.68 3.89 1h3mB1 PRO 146 HD3 0.01 0.11 0.26 -0.04 3.65 3.99 1h3mB1 GLY 147 H -0.00 0.12 0.16 -0.55 8.43 8.16 1h3mB1 GLY 147 HA2 -0.00 -0.01 0.37 -0.51 4.01 3.85 1h3mB1 GLY 147 HA3 -0.00 0.04 0.40 -0.51 4.01 3.94 1h3mB1 LYS 148 H -0.01 0.47 -0.74 -0.55 8.42 7.59 1h3mB1 LYS 148 HA -0.00 0.17 0.87 -0.75 4.32 4.59 1h3mB1 LYS 148 HB2 -0.00 0.12 -0.17 -0.04 1.87 1.78 1h3mB1 LYS 148 HB3 -0.01 -0.18 0.01 -0.04 1.79 1.57 1h3mB1 LYS 148 HG2 -0.00 -0.08 0.03 -0.04 1.46 1.36 1h3mB1 LYS 148 HG3 -0.00 0.09 0.01 -0.04 1.46 1.52 1h3mB1 LYS 148 HD2 0.00 -0.00 -0.07 -0.04 1.69 1.58 1h3mB1 LYS 148 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1h3mB1 LYS 148 HE2 0.00 0.07 -0.16 -0.04 2.99 2.86 1h3mB1 LYS 148 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1h3mB1 ASN 149 H -0.01 0.13 0.08 -0.55 8.53 8.19 1h3mB1 ASN 149 HA -0.01 0.21 0.76 -0.75 4.76 4.97 1h3mB1 ASN 149 HB2 -0.01 -0.00 0.19 -0.04 2.88 3.02 1h3mB1 ASN 149 HB3 -0.00 0.04 -0.02 -0.04 2.79 2.77 1h3mB1 ASN 149 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 1h3mB1 ASN 149 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.70 1h3mB1 ALA 150 H -0.01 0.16 -0.13 -0.55 8.40 7.87 1h3mB1 ALA 150 HA -0.01 0.20 0.84 -0.75 4.34 4.62 1h3mB1 ALA 150 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.38 1h3mB1 ILE 151 H -0.01 0.15 0.08 -0.55 8.25 7.92 1h3mB1 ILE 151 HA -0.05 0.13 0.46 -0.75 4.18 3.97 1h3mB1 ILE 151 HB -0.01 -0.00 0.08 -0.04 1.89 1.91 1h3mB1 ILE 151 HG12 -0.03 0.01 -0.12 -0.04 1.49 1.31 1h3mB1 ILE 151 HG13 -0.02 -0.05 -0.05 -0.04 1.21 1.05 1h3mB1 ILE 151 HG23 -0.02 0.03 -0.35 -0.04 0.93 0.55 1h3mB1 ILE 151 HD13 -0.01 0.00 -0.05 -0.04 0.88 0.79 1h3mB1 ALA 152 H -0.09 0.40 0.33 -0.55 8.40 8.49 1h3mB1 ALA 152 HA 0.01 0.04 0.65 -0.75 4.34 4.28 1h3mB1 ALA 152 HB3 -0.12 -0.01 -0.08 -0.04 1.41 1.16 1h3mB1 HIS 153 H -0.34 0.34 0.18 -0.55 8.41 8.05 1h3mB1 HIS 153 HA 0.00 0.12 0.52 -0.75 4.63 4.51 1h3mB1 HIS 153 HB2 0.00 0.02 0.11 -0.04 3.26 3.35 1h3mB1 HIS 153 HB3 0.00 0.12 -0.10 -0.04 3.20 3.18 1h3mB1 HIS 153 HD2 0.00 0.20 -0.43 -0.04 6.97 6.70 1h3mB1 HIS 153 HE1 0.00 0.01 -0.06 -0.04 7.75 7.66 1h3mB1 THR 154 H 0.12 0.14 0.14 -0.55 8.28 8.14 1h3mB1 THR 154 HA 0.02 0.21 0.90 -0.75 4.39 4.77 1h3mB1 THR 154 HB 0.05 -0.04 0.13 -0.04 4.32 4.41 1h3mB1 THR 154 HG23 0.02 0.02 -0.10 -0.04 1.22 1.11 1h3mB1 VAL 155 H 0.03 0.64 0.16 -0.55 8.24 8.51 1h3mB1 VAL 155 HA 0.13 0.12 0.78 -0.75 4.13 4.40 1h3mB1 VAL 155 HB 0.02 -0.05 -0.10 -0.04 2.12 1.94 1h3mB1 VAL 155 HG13 0.04 0.04 -0.14 -0.04 0.97 0.86 1h3mB1 VAL 155 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.71 1h3mB1 ASP 156 H 0.04 0.15 0.09 -0.55 8.40 8.13 1h3mB1 ASP 156 HA 0.01 0.00 0.44 -0.75 4.63 4.33 1h3mB1 ASP 156 HB2 0.01 0.03 0.10 -0.04 2.71 2.81 1h3mB1 ASP 156 HB3 0.02 0.04 0.16 -0.04 2.70 2.88 1h3mB1 ARG 157 H -0.01 0.12 0.20 -0.55 8.46 8.22 1h3mB1 ARG 157 HA -0.02 0.17 0.59 -0.75 4.34 4.33 1h3mB1 ARG 157 HB2 -0.06 0.06 0.14 -0.04 1.90 2.00 1h3mB1 ARG 157 HB3 -0.02 0.02 0.08 -0.04 1.80 1.83 1h3mB1 ARG 157 HG2 -0.02 -0.10 0.08 -0.04 1.67 1.59 1h3mB1 ARG 157 HG3 -0.04 -0.01 -0.11 -0.04 1.67 1.46 1h3mB1 ARG 157 HD2 -0.04 0.02 -0.29 -0.04 3.22 2.87 1h3mB1 ARG 157 HD3 -0.02 0.16 -0.17 -0.04 3.22 3.15 1h3mB1 ASN 158 H -0.01 -0.01 -0.24 -0.55 8.53 7.72 1h3mB1 ASN 158 HA -0.03 0.04 0.55 -0.75 4.76 4.57 1h3mB1 ASN 158 HB2 -0.00 -0.05 0.09 -0.04 2.88 2.88 1h3mB1 ASN 158 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 1h3mB1 ASN 158 HD21 0.02 0.01 -0.04 -0.04 7.03 6.98 1h3mB1 ASN 158 HD22 0.02 0.00 -0.07 -0.04 7.74 7.65 1h3mB1 GLY 159 H 0.00 0.12 0.21 -0.55 8.43 8.21 1h3mB1 GLY 159 HA2 0.26 -0.01 0.30 -0.51 4.01 4.05 1h3mB1 GLY 159 HA3 0.14 0.08 0.52 -0.51 4.01 4.24 1h3mB1 LEU 160 H -0.04 0.51 -0.24 -0.55 8.37 8.05 1h3mB1 LEU 160 HA 0.16 0.15 0.87 -0.75 4.35 4.78 1h3mB1 LEU 160 HB2 0.01 0.13 -0.07 -0.04 1.64 1.67 1h3mB1 LEU 160 HB3 -0.05 -0.01 0.13 -0.04 1.64 1.67 1h3mB1 LEU 160 HG -0.04 -0.04 -0.25 -0.04 1.64 1.27 1h3mB1 LEU 160 HD13 0.04 0.00 -0.01 -0.04 0.93 0.93 1h3mB1 LEU 160 HD23 -0.03 0.00 -0.13 -0.04 0.89 0.69 1h3mB1 TRP 161 H 0.27 0.26 0.11 -0.55 7.97 8.07 1h3mB1 TRP 161 HA 0.04 0.14 0.81 -0.75 4.62 4.85 1h3mB1 TRP 161 HB2 0.03 0.00 -0.09 -0.04 3.23 3.13 1h3mB1 TRP 161 HB3 0.05 0.06 -0.30 -0.04 3.23 3.01 1h3mB1 TRP 161 HD1 0.02 0.19 -0.53 -0.04 7.22 6.86 1h3mB1 TRP 161 HE1 0.02 -0.01 -0.12 -0.04 10.20 10.04 1h3mB1 TRP 161 HE3 0.05 -0.06 -0.51 -0.04 7.59 7.03 1h3mB1 TRP 161 HZ2 0.02 -0.00 -0.06 -0.04 7.44 7.36 1h3mB1 TRP 161 HZ3 0.03 0.08 -0.35 -0.04 7.13 6.85 1h3mB1 TRP 161 HH2 0.02 -0.01 -0.09 -0.04 7.19 7.07 1h3mB1 HIS 162 H 0.34 0.78 0.25 -0.55 8.41 9.23 1h3mB1 HIS 162 HA 0.11 0.03 0.64 -0.75 4.63 4.65 1h3mB1 HIS 162 HB2 0.11 -0.05 0.12 -0.04 3.26 3.40 1h3mB1 HIS 162 HB3 0.08 0.06 -0.05 -0.04 3.20 3.24 1h3mB1 HIS 162 HD2 0.00 0.26 -0.14 -0.04 6.97 7.05 1h3mB1 HIS 162 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 1h3mB1 ALA 163 H 0.14 0.11 0.16 -0.55 8.40 8.26 1h3mB1 ALA 163 HA 0.13 0.17 0.81 -0.75 4.34 4.69 1h3mB1 ALA 163 HB3 0.08 -0.01 0.08 -0.04 1.41 1.53 1h3mB1 LEU 164 H 0.09 0.66 0.28 -0.55 8.37 8.85 1h3mB1 LEU 164 HA 0.06 0.09 0.73 -0.75 4.35 4.48 1h3mB1 LEU 164 HB2 0.06 -0.01 -0.22 -0.04 1.64 1.43 1h3mB1 LEU 164 HB3 0.05 0.02 0.07 -0.04 1.64 1.73 1h3mB1 LEU 164 HG 0.13 0.00 -0.36 -0.04 1.64 1.37 1h3mB1 LEU 164 HD13 0.05 -0.02 -0.28 -0.04 0.93 0.64 1h3mB1 LEU 164 HD23 0.06 0.06 -0.26 -0.04 0.89 0.70 1h3mB1 THR 165 H 0.05 0.21 0.17 -0.55 8.28 8.17 1h3mB1 THR 165 HA 0.07 0.24 0.59 -0.75 4.39 4.54 1h3mB1 THR 165 HB 0.12 0.10 0.34 -0.04 4.32 4.84 1h3mB1 THR 165 HG23 0.00 0.00 -0.13 -0.04 1.22 1.05 1h3mB1 PRO 166 HA 0.18 0.12 0.44 -0.51 4.44 4.67 1h3mB1 PRO 166 HB2 -0.06 0.02 -0.17 -0.04 2.28 2.03 1h3mB1 PRO 166 HB3 0.01 0.03 -0.14 -0.04 2.02 1.88 1h3mB1 PRO 166 HG2 -0.18 0.07 -0.02 -0.04 2.03 1.86 1h3mB1 PRO 166 HG3 -0.23 0.05 -0.04 -0.04 2.03 1.77 1h3mB1 PRO 166 HD2 -0.06 0.03 0.08 -0.04 3.68 3.69 1h3mB1 PRO 166 HD3 -0.08 0.17 0.49 -0.04 3.65 4.18 1h3mB1 GLN 167 H 0.07 0.66 0.40 -0.55 8.47 9.05 1h3mB1 GLN 167 HA -0.13 0.23 0.99 -0.75 4.36 4.69 1h3mB1 GLN 167 HB2 0.18 -0.05 0.24 -0.04 2.15 2.48 1h3mB1 GLN 167 HB3 0.08 -0.01 0.08 -0.04 2.02 2.14 1h3mB1 GLN 167 HG2 0.06 0.19 0.08 -0.04 2.40 2.68 1h3mB1 GLN 167 HG3 0.08 -0.03 0.05 -0.04 2.39 2.45 1h3mB1 GLN 167 HE21 0.09 -0.15 -0.02 -0.04 6.97 6.86 1h3mB1 GLN 167 HE22 0.08 0.34 -0.05 -0.04 7.69 8.02 1h3mB1 PHE 168 H -0.43 0.82 0.32 -0.55 8.34 8.50 1h3mB1 PHE 168 HA -0.12 0.28 1.00 -0.75 4.62 5.02 1h3mB1 PHE 168 HB2 -0.14 -0.07 -0.15 -0.04 3.15 2.75 1h3mB1 PHE 168 HB3 -0.15 0.01 0.14 -0.04 3.06 3.01 1h3mB1 PHE 168 HD2 -0.07 0.06 -0.21 -0.04 7.28 7.02 1h3mB1 PHE 168 HE2 -0.28 0.06 -0.14 -0.04 7.38 6.97 1h3mB1 PHE 168 HZ -0.36 0.04 -0.12 -0.04 7.32 6.85 1h3mB1 PHE 169 H 0.00 0.79 0.36 -0.55 8.34 8.95 1h3mB1 PHE 169 HA -0.17 0.21 0.90 -0.75 4.62 4.80 1h3mB1 PHE 169 HB2 -0.13 -0.05 -0.08 -0.04 3.15 2.85 1h3mB1 PHE 169 HB3 -0.24 0.10 -0.01 -0.04 3.06 2.86 1h3mB1 PHE 169 HD2 -0.03 0.20 -0.07 -0.04 7.28 7.34 1h3mB1 PHE 169 HE2 0.02 -0.08 -0.18 -0.04 7.38 7.11 1h3mB1 PHE 169 HZ 0.03 -0.12 -0.16 -0.04 7.32 7.02 1h3mB1 PRO 170 HA -1.61 0.26 0.75 -0.51 4.44 3.32 1h3mB1 PRO 170 HB2 -0.59 -0.23 0.08 -0.04 2.28 1.50 1h3mB1 PRO 170 HB3 -1.06 0.15 0.17 -0.04 2.02 1.23 1h3mB1 PRO 170 HG2 -0.53 0.22 0.01 -0.04 2.03 1.70 1h3mB1 PRO 170 HG3 -1.35 0.07 -0.15 -0.04 2.03 0.55 1h3mB1 PRO 170 HD2 -0.35 0.09 0.11 -0.04 3.68 3.49 1h3mB1 PRO 170 HD3 -0.60 0.14 -0.20 -0.04 3.65 2.95 1h3mB1 ARG 171 H -0.36 0.41 -0.05 -0.55 8.46 7.91 1h3mB1 ARG 171 HA -0.11 0.01 0.26 -0.75 4.34 3.75 1h3mB1 ARG 171 HB2 -0.07 0.06 -0.13 -0.04 1.90 1.72 1h3mB1 ARG 171 HB3 -0.11 0.04 0.02 -0.04 1.80 1.71 1h3mB1 ARG 171 HG2 -0.03 -0.14 -0.02 -0.04 1.67 1.44 1h3mB1 ARG 171 HG3 -0.02 0.09 -0.05 -0.04 1.67 1.65 1h3mB1 ARG 171 HD2 -0.08 -0.00 -0.15 -0.04 3.22 2.94 1h3mB1 ARG 171 HD3 -0.08 -0.12 -0.24 -0.04 3.22 2.74 1h3mB1 GLU 172 H -0.20 0.18 -0.13 -0.55 8.60 7.90 1h3mB1 GLU 172 HA -0.08 0.07 0.39 -0.75 4.29 3.92 1h3mB1 GLU 172 HB2 -0.14 0.06 0.12 -0.04 2.09 2.08 1h3mB1 GLU 172 HB3 -0.15 -0.02 0.07 -0.04 1.99 1.85 1h3mB1 GLU 172 HG2 -0.07 -0.02 -0.04 -0.04 2.34 2.18 1h3mB1 GLU 172 HG3 -0.08 0.02 0.03 -0.04 2.34 2.27 1h3mB1 LEU 173 H -0.25 0.15 -0.11 -0.55 8.37 7.61 1h3mB1 LEU 173 HA -0.24 0.00 0.37 -0.75 4.35 3.72 1h3mB1 LEU 173 HB2 -0.35 0.01 0.12 -0.04 1.64 1.38 1h3mB1 LEU 173 HB3 -0.37 0.12 0.10 -0.04 1.64 1.45 1h3mB1 LEU 173 HG -0.52 -0.03 -0.18 -0.04 1.64 0.87 1h3mB1 LEU 173 HD13 -1.01 -0.02 0.04 -0.04 0.93 -0.10 1h3mB1 LEU 173 HD23 -0.56 0.03 0.07 -0.04 0.89 0.39 1h3mB1 LEU 174 H -0.21 0.57 -0.32 -0.55 8.37 7.86 1h3mB1 LEU 174 HA -0.28 -0.02 0.34 -0.75 4.35 3.64 1h3mB1 LEU 174 HB2 -0.08 0.00 -0.09 -0.04 1.64 1.44 1h3mB1 LEU 174 HB3 -0.07 0.12 0.01 -0.04 1.64 1.66 1h3mB1 LEU 174 HG -0.04 0.00 -0.29 -0.04 1.64 1.27 1h3mB1 LEU 174 HD13 -0.19 -0.04 -0.07 -0.04 0.93 0.59 1h3mB1 LEU 174 HD23 0.13 -0.00 -0.15 -0.04 0.89 0.83 1h3mB1 HIS 175 H -0.01 0.77 -0.07 -0.55 8.41 8.56 1h3mB1 HIS 175 HA -0.07 -0.05 0.33 -0.75 4.63 4.08 1h3mB1 HIS 175 HB2 -0.07 0.03 0.09 -0.04 3.26 3.28 1h3mB1 HIS 175 HB3 -0.09 0.15 0.20 -0.04 3.20 3.43 1h3mB1 HIS 175 HD2 -0.04 0.02 0.00 -0.04 6.97 6.91 1h3mB1 HIS 175 HE1 -0.03 -0.02 -0.06 -0.04 7.75 7.59 1h3mB1 ASP 176 H -0.05 0.55 -0.13 -0.55 8.40 8.22 1h3mB1 ASP 176 HA -0.15 -0.01 0.28 -0.75 4.63 3.99 1h3mB1 ASP 176 HB2 -0.09 0.07 0.11 -0.04 2.71 2.76 1h3mB1 ASP 176 HB3 -0.03 -0.03 0.01 -0.04 2.70 2.61 1h3mB1 CYS 177 H -0.16 0.65 -0.03 -0.55 8.50 8.42 1h3mB1 CYS 177 HA -0.03 0.03 0.33 -0.75 4.58 4.16 1h3mB1 CYS 177 HB2 -0.19 -0.01 -0.11 -0.04 2.97 2.63 1h3mB1 CYS 177 HB3 -0.05 0.25 -0.16 -0.04 2.97 2.97 1h3mB1 LEU 178 H -0.15 0.56 -0.25 -0.55 8.37 7.97 1h3mB1 LEU 178 HA -0.10 -0.03 0.48 -0.75 4.35 3.95 1h3mB1 LEU 178 HB2 -0.15 0.24 0.11 -0.04 1.64 1.81 1h3mB1 LEU 178 HB3 -0.10 -0.10 -0.05 -0.04 1.64 1.34 1h3mB1 LEU 178 HG -0.13 0.09 0.01 -0.04 1.64 1.56 1h3mB1 LEU 178 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.68 1h3mB1 LEU 178 HD23 -0.07 -0.05 -0.05 -0.04 0.89 0.68 1h3mB1 THR 179 H -0.22 0.53 -0.17 -0.55 8.28 7.87 1h3mB1 THR 179 HA -0.15 -0.04 0.39 -0.75 4.39 3.84 1h3mB1 THR 179 HB -0.23 0.12 0.26 -0.04 4.32 4.43 1h3mB1 THR 179 HG23 -0.10 -0.03 -0.09 -0.04 1.22 0.96 1h3mB1 ARG 180 H -0.08 0.88 0.13 -0.55 8.46 8.83 1h3mB1 ARG 180 HA -0.01 -0.02 0.38 -0.75 4.34 3.94 1h3mB1 ARG 180 HB2 0.01 -0.05 0.09 -0.04 1.90 1.91 1h3mB1 ARG 180 HB3 0.00 0.22 0.13 -0.04 1.80 2.11 1h3mB1 ARG 180 HG2 0.12 0.06 -0.14 -0.04 1.67 1.67 1h3mB1 ARG 180 HG3 0.14 -0.06 -0.19 -0.04 1.67 1.51 1h3mB1 ARG 180 HD2 0.03 -0.04 -0.00 -0.04 3.22 3.17 1h3mB1 ARG 180 HD3 0.04 0.03 -0.03 -0.04 3.22 3.23 1h3mB1 ALA 181 H -0.05 0.32 -0.68 -0.55 8.40 7.44 1h3mB1 ALA 181 HA -0.18 0.08 0.57 -0.75 4.34 4.06 1h3mB1 ALA 181 HB3 -0.14 0.03 0.07 -0.04 1.41 1.33 1h3mB1 LEU 182 H -0.09 0.44 -0.10 -0.55 8.37 8.08 1h3mB1 LEU 182 HA -0.09 0.08 0.64 -0.75 4.35 4.22 1h3mB1 LEU 182 HB2 -0.08 0.20 0.23 -0.04 1.64 1.95 1h3mB1 LEU 182 HB3 -0.06 -0.04 -0.02 -0.04 1.64 1.48 1h3mB1 LEU 182 HG -0.08 0.09 -0.03 -0.04 1.64 1.58 1h3mB1 LEU 182 HD13 -0.05 -0.06 -0.09 -0.04 0.93 0.69 1h3mB1 LEU 182 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.75 1h3mB1 ASN 183 H -0.05 0.66 0.11 -0.55 8.53 8.69 1h3mB1 ASN 183 HA -0.03 0.01 0.44 -0.75 4.76 4.43 1h3mB1 ASN 183 HB2 -0.02 0.00 0.07 -0.04 2.88 2.88 1h3mB1 ASN 183 HB3 -0.03 0.00 0.11 -0.04 2.79 2.83 1h3mB1 ASN 183 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.90 1h3mB1 ASN 183 HD22 -0.01 -0.04 -0.02 -0.04 7.74 7.63 1h3mB1 GLU 184 H -0.04 0.20 -0.55 -0.55 8.60 7.67 1h3mB1 GLU 184 HA 0.01 0.10 0.48 -0.75 4.29 4.12 1h3mB1 GLU 184 HB2 0.07 0.44 0.19 -0.04 2.09 2.75 1h3mB1 GLU 184 HB3 0.04 -0.07 -0.02 -0.04 1.99 1.90 1h3mB1 GLU 184 HG2 0.15 -0.04 0.05 -0.04 2.34 2.46 1h3mB1 GLU 184 HG3 0.06 -0.03 0.02 -0.04 2.34 2.36 1h3mB1 GLY 185 H -0.08 0.30 -0.58 -0.55 8.43 7.52 1h3mB1 GLY 185 HA2 -0.08 0.02 0.31 -0.51 4.01 3.74 1h3mB1 GLY 185 HA3 -0.06 -0.01 0.36 -0.51 4.01 3.80 1h3mB1 ALA 186 H -0.32 0.30 -0.15 -0.55 8.40 7.68 1h3mB1 ALA 186 HA -0.36 -0.00 0.34 -0.75 4.34 3.56 1h3mB1 ALA 186 HB3 -1.03 -0.00 0.02 -0.04 1.41 0.36 1h3mB1 THR 187 H -0.12 0.11 0.14 -0.55 8.28 7.87 1h3mB1 THR 187 HA -0.07 0.11 0.74 -0.75 4.39 4.42 1h3mB1 THR 187 HB -0.02 -0.03 0.18 -0.04 4.32 4.42 1h3mB1 THR 187 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.01 1h3mB1 ILE 188 H -0.07 0.25 0.07 -0.55 8.25 7.95 1h3mB1 ILE 188 HA -0.05 0.10 0.62 -0.75 4.18 4.09 1h3mB1 ILE 188 HB -0.06 0.01 0.04 -0.04 1.89 1.84 1h3mB1 ILE 188 HG12 -0.09 0.02 -0.23 -0.04 1.49 1.14 1h3mB1 ILE 188 HG13 -0.15 0.12 -0.43 -0.04 1.21 0.71 1h3mB1 ILE 188 HG23 -0.04 -0.03 -0.32 -0.04 0.93 0.50 1h3mB1 ILE 188 HD13 -0.10 -0.02 -0.16 -0.04 0.88 0.56 1h3mB1 THR 189 H -0.01 0.10 0.06 -0.55 8.28 7.89 1h3mB1 THR 189 HA -0.00 0.23 0.91 -0.75 4.39 4.77 1h3mB1 THR 189 HB 0.02 0.01 0.01 -0.04 4.32 4.32 1h3mB1 THR 189 HG23 0.01 0.03 -0.09 -0.04 1.22 1.12 1h3mB1 ASP 190 H 0.02 0.07 0.15 -0.55 8.40 8.09 1h3mB1 ASP 190 HA 0.02 0.30 0.90 -0.75 4.63 5.11 1h3mB1 ASP 190 HB2 0.07 -0.03 0.12 -0.04 2.71 2.83 1h3mB1 ASP 190 HB3 0.04 0.12 -0.08 -0.04 2.70 2.74 1h3mB1 GLU 191 H 0.08 0.23 0.10 -0.55 8.60 8.46 1h3mB1 GLU 191 HA -0.04 0.10 0.24 -0.75 4.29 3.83 1h3mB1 GLU 191 HB2 0.33 -0.01 0.11 -0.04 2.09 2.49 1h3mB1 GLU 191 HB3 0.03 0.10 -0.04 -0.04 1.99 2.04 1h3mB1 GLU 191 HG2 0.15 0.09 -0.02 -0.04 2.34 2.52 1h3mB1 GLU 191 HG3 0.03 0.03 -0.04 -0.04 2.34 2.32 1h3mB1 ALA 192 H 0.18 0.10 -0.16 -0.55 8.40 7.97 1h3mB1 ALA 192 HA -0.09 0.14 0.31 -0.75 4.34 3.94 1h3mB1 ALA 192 HB3 0.22 0.04 0.01 -0.04 1.41 1.64 1h3mB1 SER 193 H 0.03 0.05 -0.32 -0.55 8.46 7.68 1h3mB1 SER 193 HA 0.05 0.09 0.51 -0.75 4.49 4.38 1h3mB1 SER 193 HB2 0.03 0.12 0.16 -0.04 3.95 4.22 1h3mB1 SER 193 HB3 0.03 -0.07 0.14 -0.04 3.93 4.00 1h3mB1 ALA 194 H -0.05 0.41 -0.31 -0.55 8.40 7.90 1h3mB1 ALA 194 HA -0.02 0.09 0.57 -0.75 4.34 4.23 1h3mB1 ALA 194 HB3 -0.10 0.04 -0.11 -0.04 1.41 1.20 1h3mB1 LEU 195 H -0.12 0.30 -0.18 -0.55 8.37 7.82 1h3mB1 LEU 195 HA -0.07 0.05 0.45 -0.75 4.35 4.03 1h3mB1 LEU 195 HB2 -0.12 0.29 0.23 -0.04 1.64 1.99 1h3mB1 LEU 195 HB3 -0.02 -0.01 -0.15 -0.04 1.64 1.42 1h3mB1 LEU 195 HG -0.62 -0.05 -0.08 -0.04 1.64 0.85 1h3mB1 LEU 195 HD13 -0.34 0.00 -0.08 -0.04 0.93 0.48 1h3mB1 LEU 195 HD23 -0.63 0.03 -0.14 -0.04 0.89 0.10 1h3mB1 GLU 196 H 0.04 0.36 0.03 -0.55 8.60 8.49 1h3mB1 GLU 196 HA 0.08 0.31 0.44 -0.75 4.29 4.36 1h3mB1 GLU 196 HB2 0.08 -0.04 0.14 -0.04 2.09 2.23 1h3mB1 GLU 196 HB3 0.10 -0.00 0.01 -0.04 1.99 2.05 1h3mB1 GLU 196 HG2 0.13 0.05 0.02 -0.04 2.34 2.50 1h3mB1 GLU 196 HG3 0.09 0.11 0.03 -0.04 2.34 2.53 1h3mB1 TYR 197 H 0.16 0.42 -0.16 -0.55 8.29 8.16 1h3mB1 TYR 197 HA 0.00 0.02 0.47 -0.75 4.56 4.30 1h3mB1 TYR 197 HB2 -0.01 0.01 0.14 -0.04 3.06 3.16 1h3mB1 TYR 197 HB3 -0.02 0.09 0.09 -0.04 2.98 3.10 1h3mB1 TYR 197 HD2 -0.01 0.02 -0.09 -0.04 7.15 7.03 1h3mB1 TYR 197 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.77 1h3mB1 CYS 198 H 0.14 0.27 -0.52 -0.55 8.50 7.84 1h3mB1 CYS 198 HA -0.07 0.07 0.49 -0.75 4.58 4.31 1h3mB1 CYS 198 HB2 0.21 0.08 0.15 -0.04 2.97 3.37 1h3mB1 CYS 198 HB3 0.22 -0.08 0.16 -0.04 2.97 3.24 1h3mB1 GLY 199 H -0.09 0.46 -0.85 -0.55 8.43 7.40 1h3mB1 GLY 199 HA2 -0.19 0.02 0.28 -0.51 4.01 3.62 1h3mB1 GLY 199 HA3 -0.29 -0.03 0.42 -0.51 4.01 3.60 1h3mB1 PHE 200 H 0.00 0.51 -0.10 -0.55 8.34 8.20 1h3mB1 PHE 200 HA -0.33 0.14 0.82 -0.75 4.62 4.50 1h3mB1 PHE 200 HB2 -0.13 0.11 -0.05 -0.04 3.15 3.04 1h3mB1 PHE 200 HB3 -0.10 -0.09 -0.09 -0.04 3.06 2.73 1h3mB1 PHE 200 HD2 -0.10 -0.01 -0.07 -0.04 7.28 7.06 1h3mB1 PHE 200 HE2 -0.07 -0.03 -0.01 -0.04 7.38 7.23 1h3mB1 PHE 200 HZ -0.07 -0.05 -0.01 -0.04 7.32 7.15 1h3mB1 HIS 201 H 0.07 0.11 0.01 -0.55 8.41 8.06 1h3mB1 HIS 201 HA 0.07 0.29 1.08 -0.75 4.63 5.31 1h3mB1 HIS 201 HB2 0.04 -0.05 0.11 -0.04 3.26 3.32 1h3mB1 HIS 201 HB3 0.02 0.02 -0.03 -0.04 3.20 3.18 1h3mB1 HIS 201 HD2 0.02 0.10 -0.18 -0.04 6.97 6.86 1h3mB1 HIS 201 HE1 -0.05 -0.02 -0.07 -0.04 7.75 7.57 1h3mB1 PRO 202 HA 0.16 0.09 0.15 -0.51 4.44 4.32 1h3mB1 PRO 202 HB2 0.21 -0.01 -0.10 -0.04 2.28 2.34 1h3mB1 PRO 202 HB3 0.40 0.05 -0.22 -0.04 2.02 2.21 1h3mB1 PRO 202 HG2 0.14 -0.05 -0.02 -0.04 2.03 2.06 1h3mB1 PRO 202 HG3 0.12 0.04 -0.16 -0.04 2.03 1.98 1h3mB1 PRO 202 HD2 0.13 0.06 0.07 -0.04 3.68 3.90 1h3mB1 PRO 202 HD3 0.16 0.43 -0.03 -0.04 3.65 4.16 1h3mB1 GLN 203 H 0.08 0.53 0.38 -0.55 8.47 8.92 1h3mB1 GLN 203 HA -0.03 0.07 0.41 -0.75 4.36 4.05 1h3mB1 GLN 203 HB2 0.03 0.05 0.17 -0.04 2.15 2.36 1h3mB1 GLN 203 HB3 0.01 -0.08 0.05 -0.04 2.02 1.96 1h3mB1 GLN 203 HG2 -0.02 -0.02 -0.15 -0.04 2.40 2.18 1h3mB1 GLN 203 HG3 -0.07 0.06 -0.15 -0.04 2.39 2.19 1h3mB1 GLN 203 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 1h3mB1 GLN 203 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.63 1h3mB1 LEU 204 H -0.21 0.16 0.14 -0.55 8.37 7.91 1h3mB1 LEU 204 HA -0.29 0.19 0.92 -0.75 4.35 4.42 1h3mB1 LEU 204 HB2 -0.82 -0.03 0.13 -0.04 1.64 0.88 1h3mB1 LEU 204 HB3 -1.43 -0.02 -0.12 -0.04 1.64 0.03 1h3mB1 LEU 204 HG -0.34 0.07 -0.17 -0.04 1.64 1.15 1h3mB1 LEU 204 HD13 -0.75 -0.00 -0.06 -0.04 0.93 0.07 1h3mB1 LEU 204 HD23 -0.41 -0.01 -0.14 -0.04 0.89 0.29 1h3mB1 VAL 205 H -0.15 0.77 0.16 -0.55 8.24 8.47 1h3mB1 VAL 205 HA -0.06 0.08 0.72 -0.75 4.13 4.11 1h3mB1 VAL 205 HB -0.05 0.07 -0.06 -0.04 2.12 2.05 1h3mB1 VAL 205 HG13 -0.02 -0.00 -0.31 -0.04 0.97 0.59 1h3mB1 VAL 205 HG23 -0.04 -0.00 -0.22 -0.04 0.95 0.65 1h3mB1 GLU 206 H 0.08 0.13 0.10 -0.55 8.60 8.36 1h3mB1 GLU 206 HA 0.35 0.21 0.37 -0.75 4.29 4.47 1h3mB1 GLU 206 HB2 0.52 -0.02 0.04 -0.04 2.09 2.60 1h3mB1 GLU 206 HB3 0.19 -0.05 0.15 -0.04 1.99 2.23 1h3mB1 GLU 206 HG2 0.12 -0.07 -0.27 -0.04 2.34 2.08 1h3mB1 GLU 206 HG3 0.21 0.17 0.07 -0.04 2.34 2.74 1h3mB1 GLY 207 H 0.15 0.70 0.43 -0.55 8.43 9.17 1h3mB1 GLY 207 HA2 0.05 0.15 0.92 -0.51 4.01 4.61 1h3mB1 GLY 207 HA3 0.04 -0.02 0.39 -0.51 4.01 3.90 1h3mB1 ARG 208 H 0.03 0.05 0.15 -0.55 8.46 8.13 1h3mB1 ARG 208 HA 0.00 0.09 0.38 -0.75 4.34 4.06 1h3mB1 ARG 208 HB2 0.03 -0.00 0.08 -0.04 1.90 1.97 1h3mB1 ARG 208 HB3 -0.01 -0.03 0.11 -0.04 1.80 1.84 1h3mB1 ARG 208 HG2 0.02 0.07 0.02 -0.04 1.67 1.74 1h3mB1 ARG 208 HG3 0.04 -0.05 0.09 -0.04 1.67 1.71 1h3mB1 ARG 208 HD2 0.03 0.02 0.02 -0.04 3.22 3.25 1h3mB1 ARG 208 HD3 0.25 -0.06 0.05 -0.04 3.22 3.42 1h3mB1 ALA 209 H -0.04 0.15 0.18 -0.55 8.40 8.14 1h3mB1 ALA 209 HA -0.07 0.19 0.50 -0.75 4.34 4.21 1h3mB1 ALA 209 HB3 -0.06 0.02 0.08 -0.04 1.41 1.41 1h3mB1 ASP 210 H -0.18 0.02 -0.29 -0.55 8.40 7.41 1h3mB1 ASP 210 HA -0.51 0.16 0.59 -0.75 4.63 4.11 1h3mB1 ASP 210 HB2 -1.94 0.04 0.11 -0.04 2.71 0.88 1h3mB1 ASP 210 HB3 -0.79 -0.01 0.03 -0.04 2.70 1.89 1h3mB1 ASN 211 H -0.15 0.21 -0.61 -0.55 8.53 7.43 1h3mB1 ASN 211 HA -0.13 0.01 0.37 -0.75 4.76 4.26 1h3mB1 ASN 211 HB2 -0.09 -0.03 -0.01 -0.04 2.88 2.71 1h3mB1 ASN 211 HB3 -0.04 0.06 0.07 -0.04 2.79 2.84 1h3mB1 ASN 211 HD21 0.04 0.40 0.13 -0.04 7.03 7.56 1h3mB1 ASN 211 HD22 -0.01 -0.06 -0.02 -0.04 7.74 7.61 1h3mB1 ILE 212 H -0.01 0.31 -0.04 -0.55 8.25 7.95 1h3mB1 ILE 212 HA 0.01 0.19 0.54 -0.75 4.18 4.17 1h3mB1 ILE 212 HB 0.07 -0.03 -0.00 -0.04 1.89 1.88 1h3mB1 ILE 212 HG12 0.21 0.16 -0.02 -0.04 1.49 1.79 1h3mB1 ILE 212 HG13 0.09 -0.04 -0.22 -0.04 1.21 0.99 1h3mB1 ILE 212 HG23 0.09 -0.01 -0.19 -0.04 0.93 0.79 1h3mB1 ILE 212 HD13 0.15 -0.02 -0.14 -0.04 0.88 0.83 1h3mB1 LYS 213 H 0.03 0.14 0.13 -0.55 8.42 8.16 1h3mB1 LYS 213 HA -0.00 0.30 0.73 -0.75 4.32 4.59 1h3mB1 LYS 213 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 1h3mB1 LYS 213 HB3 0.01 -0.07 0.04 -0.04 1.79 1.73 1h3mB1 LYS 213 HG2 -0.01 0.07 -0.21 -0.04 1.46 1.26 1h3mB1 LYS 213 HG3 -0.03 -0.04 -0.14 -0.04 1.46 1.21 1h3mB1 LYS 213 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.63 1h3mB1 LYS 213 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 1h3mB1 LYS 213 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 1h3mB1 LYS 213 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1h3mB1 VAL 214 H 0.01 0.80 0.27 -0.55 8.24 8.77 1h3mB1 VAL 214 HA 0.02 0.00 0.70 -0.75 4.13 4.10 1h3mB1 VAL 214 HB 0.02 0.02 0.13 -0.04 2.12 2.25 1h3mB1 VAL 214 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 1h3mB1 VAL 214 HG23 0.03 0.02 -0.17 -0.04 0.95 0.79 1h3mB1 THR 215 H 0.02 0.09 0.05 -0.55 8.28 7.88 1h3mB1 THR 215 HA 0.01 0.12 0.73 -0.75 4.39 4.49 1h3mB1 THR 215 HB 0.01 0.03 0.08 -0.04 4.32 4.40 1h3mB1 THR 215 HG23 0.00 -0.00 -0.20 -0.04 1.22 0.98 1h3mB1 ARG 216 H 0.02 0.07 0.16 -0.55 8.46 8.15 1h3mB1 ARG 216 HA 0.01 0.14 0.32 -0.75 4.34 4.07 1h3mB1 ARG 216 HB2 0.02 -0.00 0.17 -0.04 1.90 2.05 1h3mB1 ARG 216 HB3 0.01 -0.17 0.11 -0.04 1.80 1.72 1h3mB1 ARG 216 HG2 0.01 0.01 0.12 -0.04 1.67 1.78 1h3mB1 ARG 216 HG3 0.01 0.05 0.11 -0.04 1.67 1.80 1h3mB1 ARG 216 HD2 0.02 -0.02 0.06 -0.04 3.22 3.24 1h3mB1 ARG 216 HD3 0.01 0.03 0.05 -0.04 3.22 3.27 1h3mB1 PRO 217 HA 0.02 0.24 0.81 -0.51 4.44 5.00 1h3mB1 PRO 217 HB2 0.01 0.00 0.08 -0.04 2.28 2.33 1h3mB1 PRO 217 HB3 0.01 0.09 0.13 -0.04 2.02 2.21 1h3mB1 PRO 217 HG2 0.01 0.07 0.10 -0.04 2.03 2.17 1h3mB1 PRO 217 HG3 0.01 0.13 0.07 -0.04 2.03 2.21 1h3mB1 PRO 217 HD2 0.01 0.03 0.27 -0.04 3.68 3.94 1h3mB1 PRO 217 HD3 0.01 0.15 0.23 -0.04 3.65 3.99 1h3mB1 GLU 218 H 0.01 0.19 0.06 -0.55 8.60 8.32 1h3mB1 GLU 218 HA -0.00 0.12 0.42 -0.75 4.29 4.07 1h3mB1 GLU 218 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 1h3mB1 GLU 218 HB3 -0.00 0.04 0.11 -0.04 1.99 2.10 1h3mB1 GLU 218 HG2 0.01 -0.06 -0.14 -0.04 2.34 2.11 1h3mB1 GLU 218 HG3 -0.00 0.05 -0.08 -0.04 2.34 2.26 1h3mB1 ASP 219 H 0.01 0.07 -0.89 -0.55 8.40 7.05 1h3mB1 ASP 219 HA 0.02 0.07 0.29 -0.75 4.63 4.25 1h3mB1 ASP 219 HB2 0.02 0.38 -0.16 -0.04 2.71 2.91 1h3mB1 ASP 219 HB3 0.03 0.03 -0.06 -0.04 2.70 2.66 1h3mB1 LEU 220 H 0.01 0.40 -0.42 -0.55 8.37 7.82 1h3mB1 LEU 220 HA 0.03 0.06 0.16 -0.75 4.35 3.85 1h3mB1 LEU 220 HB2 0.02 0.08 0.10 -0.04 1.64 1.80 1h3mB1 LEU 220 HB3 0.02 0.03 0.12 -0.04 1.64 1.77 1h3mB1 LEU 220 HG 0.03 -0.03 -0.06 -0.04 1.64 1.54 1h3mB1 LEU 220 HD13 0.05 0.02 -0.12 -0.04 0.93 0.83 1h3mB1 LEU 220 HD23 0.03 0.02 0.05 -0.04 0.89 0.96 1h3mB1 ALA 221 H 0.00 0.20 -0.12 -0.55 8.40 7.93 1h3mB1 ALA 221 HA 0.01 0.08 0.39 -0.75 4.34 4.07 1h3mB1 ALA 221 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1h3mB1 LEU 222 H -0.02 0.26 -0.22 -0.55 8.37 7.85 1h3mB1 LEU 222 HA -0.09 0.05 0.55 -0.75 4.35 4.10 1h3mB1 LEU 222 HB2 -0.07 -0.00 0.08 -0.04 1.64 1.60 1h3mB1 LEU 222 HB3 -0.02 0.10 0.07 -0.04 1.64 1.76 1h3mB1 LEU 222 HG -0.15 0.03 -0.17 -0.04 1.64 1.30 1h3mB1 LEU 222 HD13 -0.38 -0.01 0.04 -0.04 0.93 0.54 1h3mB1 LEU 222 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.87 1h3mB1 ALA 223 H 0.02 0.43 -0.22 -0.55 8.40 8.09 1h3mB1 ALA 223 HA 0.14 0.05 0.42 -0.75 4.34 4.20 1h3mB1 ALA 223 HB3 0.04 0.04 0.01 -0.04 1.41 1.46 1h3mB1 GLU 224 H 0.02 0.44 -0.14 -0.55 8.60 8.37 1h3mB1 GLU 224 HA -0.01 0.03 0.36 -0.75 4.29 3.91 1h3mB1 GLU 224 HB2 0.02 0.03 0.12 -0.04 2.09 2.22 1h3mB1 GLU 224 HB3 0.04 0.13 0.17 -0.04 1.99 2.29 1h3mB1 GLU 224 HG2 0.04 0.02 -0.17 -0.04 2.34 2.18 1h3mB1 GLU 224 HG3 0.03 -0.03 0.00 -0.04 2.34 2.30 1h3mB1 PHE 225 H 0.10 0.53 -0.18 -0.55 8.34 8.24 1h3mB1 PHE 225 HA -0.04 -0.01 0.40 -0.75 4.62 4.22 1h3mB1 PHE 225 HB2 -0.11 -0.04 0.11 -0.04 3.15 3.07 1h3mB1 PHE 225 HB3 -0.27 0.18 0.20 -0.04 3.06 3.13 1h3mB1 PHE 225 HD2 -0.37 0.02 -0.00 -0.04 7.28 6.89 1h3mB1 PHE 225 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.29 1h3mB1 PHE 225 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1h3mB1 TYR 226 H -0.00 0.39 -0.25 -0.55 8.29 7.88 1h3mB1 TYR 226 HA -0.36 -0.04 0.34 -0.75 4.56 3.75 1h3mB1 TYR 226 HB2 -0.02 0.05 0.23 -0.04 3.06 3.28 1h3mB1 TYR 226 HB3 -0.04 0.00 0.04 -0.04 2.98 2.94 1h3mB1 TYR 226 HD2 -0.08 -0.01 -0.01 -0.04 7.15 7.01 1h3mB1 TYR 226 HE2 0.12 -0.03 -0.03 -0.04 6.85 6.87 1h3mB1 LEU 227 H 0.02 0.79 -0.02 -0.55 8.37 8.62 1h3mB1 LEU 227 HA 0.01 0.04 0.40 -0.75 4.35 4.04 1h3mB1 LEU 227 HB2 -0.06 0.05 0.10 -0.04 1.64 1.69 1h3mB1 LEU 227 HB3 -0.07 -0.05 -0.09 -0.04 1.64 1.39 1h3mB1 LEU 227 HG -0.09 -0.03 -0.09 -0.04 1.64 1.39 1h3mB1 LEU 227 HD13 -0.41 -0.04 -0.17 -0.04 0.93 0.27 1h3mB1 LEU 227 HD23 -0.11 0.03 -0.03 -0.04 0.89 0.73 1h3mB1 THR 228 H -0.06 0.40 -0.29 -0.55 8.28 7.79 1h3mB1 THR 228 HA -0.02 0.03 0.61 -0.75 4.39 4.25 1h3mB1 THR 228 HB -0.05 0.05 0.10 -0.04 4.32 4.39 1h3mB1 THR 228 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.15 1h3mB1 ARG 229 H -0.24 0.47 -0.08 -0.55 8.46 8.06 1h3mB1 ARG 229 HA -0.14 -0.05 0.20 -0.75 4.34 3.59 1h3mB1 ARG 229 HB2 -0.17 -0.13 0.07 -0.04 1.90 1.64 1h3mB1 ARG 229 HB3 -0.21 0.18 0.15 -0.04 1.80 1.88 1h3mB1 ARG 229 HG2 -0.06 0.12 -0.06 -0.04 1.67 1.63 1h3mB1 ARG 229 HG3 -0.12 -0.12 0.01 -0.04 1.67 1.40 1h3mB1 ARG 229 HD2 0.15 0.10 0.02 -0.04 3.22 3.44 1h3mB1 ARG 229 HD3 -0.17 -0.14 0.01 -0.04 3.22 2.87