============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 5 1.000 160.190 56.437 37.831 -99.200 -91.000 PHE 9 1.000 155.862 58.720 41.940 -99.200 -91.000 TYR 19 0.840 134.908 54.719 34.958 -99.200 -91.000 PHE 46 1.000 147.101 49.055 46.278 -99.200 -91.000 TRP 67 1.040 149.333 35.188 31.989 -99.200 -91.000 TRP6 67 1.020 147.539 33.964 32.939 -99.200 -91.000 TYR 81 0.840 157.454 46.041 43.233 -99.200 -91.000 TYR 83 0.840 147.187 47.592 40.716 -99.200 -91.000 TYR 86 0.840 152.780 43.339 29.145 -99.200 -91.000 TYR 90 0.840 148.579 56.452 25.620 -99.200 -91.000 PHE 92 1.000 157.864 57.108 24.981 -99.200 -91.000 TYR 103 0.840 150.532 61.365 27.910 -99.200 -91.000 TYR 104 0.840 154.564 53.117 30.233 -99.200 -91.000 PHE 106 1.000 149.696 50.230 32.932 -99.200 -91.000 TYR 117 0.840 164.518 61.299 36.802 -99.200 -91.000 TYR 129 0.840 155.630 42.266 32.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3howH1 SER 2 HA -0.03 -0.10 0.12 -0.75 4.49 3.73 3howH1 SER 2 HB2 -0.00 -0.01 0.00 -0.04 3.95 3.89 3howH1 SER 2 HB3 -0.01 0.02 0.13 -0.04 3.93 4.03 3howH1 ASN 3 H -0.01 0.27 0.09 -0.55 8.53 8.33 3howH1 ASN 3 HA 0.00 0.07 0.60 -0.75 4.76 4.68 3howH1 ASN 3 HB2 0.02 -0.01 -0.08 -0.04 2.88 2.76 3howH1 ASN 3 HB3 0.03 0.11 0.01 -0.04 2.79 2.89 3howH1 ASN 3 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.93 3howH1 ASN 3 HD22 0.01 -0.03 -0.12 -0.04 7.74 7.56 3howH1 THR 4 H 0.03 0.13 0.11 -0.55 8.28 7.99 3howH1 THR 4 HA 0.04 0.06 0.47 -0.75 4.39 4.20 3howH1 THR 4 HB 0.05 0.05 -0.01 -0.04 4.32 4.37 3howH1 THR 4 HG23 0.07 -0.07 0.07 -0.04 1.22 1.24 3howH1 LEU 5 H 0.11 -0.10 0.26 -0.55 8.37 8.09 3howH1 LEU 5 HA 0.11 0.27 0.81 -0.75 4.35 4.78 3howH1 LEU 5 HB2 0.15 -0.19 0.05 -0.04 1.64 1.61 3howH1 LEU 5 HB3 0.14 -0.03 -0.09 -0.04 1.64 1.63 3howH1 LEU 5 HG 0.08 -0.04 -0.24 -0.04 1.64 1.40 3howH1 LEU 5 HD13 0.11 0.01 -0.11 -0.04 0.93 0.90 3howH1 LEU 5 HD23 0.08 0.06 0.07 -0.04 0.89 1.06 3howH1 PHE 6 H 0.18 -0.01 0.24 -0.55 8.34 8.20 3howH1 PHE 6 HA 0.11 0.11 0.56 -0.75 4.62 4.66 3howH1 PHE 6 HB2 0.08 0.10 -0.10 -0.04 3.15 3.19 3howH1 PHE 6 HB3 0.10 -0.03 -0.14 -0.04 3.06 2.94 3howH1 PHE 6 HD2 0.14 -0.00 -0.14 -0.04 7.28 7.23 3howH1 PHE 6 HE2 0.30 -0.01 -0.10 -0.04 7.38 7.52 3howH1 PHE 6 HZ 0.38 -0.01 -0.11 -0.04 7.32 7.54 3howH1 ASP 7 H -0.71 0.27 0.20 -0.55 8.40 7.62 3howH1 ASP 7 HA -0.29 0.45 0.86 -0.75 4.63 4.89 3howH1 ASP 7 HB2 -0.07 -0.11 -0.30 -0.04 2.71 2.19 3howH1 ASP 7 HB3 -0.12 -0.00 -0.04 -0.04 2.70 2.49 3howH1 ASP 8 H -0.10 0.40 0.34 -0.55 8.40 8.49 3howH1 ASP 8 HA -0.12 0.04 0.39 -0.75 4.63 4.18 3howH1 ASP 8 HB2 -0.26 0.26 0.27 -0.04 2.71 2.94 3howH1 ASP 8 HB3 -0.05 -0.01 -0.19 -0.04 2.70 2.41 3howH1 ILE 9 H -0.11 0.19 0.22 -0.55 8.25 8.00 3howH1 ILE 9 HA 0.22 0.36 1.15 -0.75 4.18 5.15 3howH1 ILE 9 HB -0.01 -0.05 0.10 -0.04 1.89 1.89 3howH1 ILE 9 HG12 0.06 0.05 -0.12 -0.04 1.49 1.44 3howH1 ILE 9 HG13 0.01 -0.15 -0.27 -0.04 1.21 0.76 3howH1 ILE 9 HG23 0.07 0.04 -0.20 -0.04 0.93 0.80 3howH1 ILE 9 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 3howH1 PHE 10 H 0.40 0.64 0.33 -0.55 8.34 9.16 3howH1 PHE 10 HA 0.04 0.25 1.03 -0.75 4.62 5.19 3howH1 PHE 10 HB2 0.06 -0.04 -0.13 -0.04 3.15 2.99 3howH1 PHE 10 HB3 0.05 -0.04 -0.20 -0.04 3.06 2.83 3howH1 PHE 10 HD2 0.07 0.08 -0.45 -0.04 7.28 6.94 3howH1 PHE 10 HE2 0.14 0.05 -0.33 -0.04 7.38 7.20 3howH1 PHE 10 HZ 0.45 -0.03 -0.16 -0.04 7.32 7.53 3howH1 GLN 11 H 0.17 0.46 0.26 -0.55 8.47 8.81 3howH1 GLN 11 HA 0.10 0.79 1.15 -0.75 4.36 5.65 3howH1 GLN 11 HB2 0.05 0.00 -0.04 -0.04 2.15 2.12 3howH1 GLN 11 HB3 0.06 -0.05 0.07 -0.04 2.02 2.06 3howH1 GLN 11 HG2 0.05 -0.21 0.10 -0.04 2.40 2.30 3howH1 GLN 11 HG3 0.04 0.02 -0.10 -0.04 2.39 2.31 3howH1 GLN 11 HE21 0.02 0.00 -0.04 -0.04 6.97 6.92 3howH1 GLN 11 HE22 0.02 0.00 -0.05 -0.04 7.69 7.63 3howH1 VAL 12 H 0.08 0.16 0.22 -0.55 8.24 8.14 3howH1 VAL 12 HA 0.07 0.08 0.39 -0.75 4.13 3.91 3howH1 VAL 12 HB 0.04 -0.25 0.12 -0.04 2.12 1.98 3howH1 VAL 12 HG13 0.03 0.01 -0.41 -0.04 0.97 0.56 3howH1 VAL 12 HG23 0.06 0.04 -0.09 -0.04 0.95 0.92 3howH1 SER 13 H 0.06 0.46 0.66 -0.55 8.46 9.08 3howH1 SER 13 HA 0.04 0.02 0.54 -0.75 4.49 4.33 3howH1 SER 13 HB2 0.04 -0.05 0.16 -0.04 3.95 4.07 3howH1 SER 13 HB3 0.04 0.18 0.28 -0.04 3.93 4.39 3howH1 GLU 14 H 0.03 0.28 0.25 -0.55 8.60 8.62 3howH1 GLU 14 HA 0.02 0.17 0.79 -0.75 4.29 4.51 3howH1 GLU 14 HB2 0.02 0.05 -0.09 -0.04 2.09 2.03 3howH1 GLU 14 HB3 0.02 -0.03 -0.00 -0.04 1.99 1.93 3howH1 GLU 14 HG2 0.02 0.08 -0.17 -0.04 2.34 2.23 3howH1 GLU 14 HG3 0.01 0.01 0.09 -0.04 2.34 2.42 3howH1 VAL 15 H 0.01 0.24 0.17 -0.55 8.24 8.12 3howH1 VAL 15 HA 0.02 0.21 0.86 -0.75 4.13 4.47 3howH1 VAL 15 HB 0.01 -0.05 0.05 -0.04 2.12 2.08 3howH1 VAL 15 HG13 0.01 0.05 -0.23 -0.04 0.97 0.75 3howH1 VAL 15 HG23 0.01 -0.01 -0.43 -0.04 0.95 0.48 3howH1 ASP 16 H 0.03 0.57 0.18 -0.55 8.40 8.64 3howH1 ASP 16 HA 0.02 0.25 1.00 -0.75 4.63 5.15 3howH1 ASP 16 HB2 0.02 0.03 -0.11 -0.04 2.71 2.60 3howH1 ASP 16 HB3 0.03 0.07 0.13 -0.04 2.70 2.90 3howH1 PRO 17 HA 0.12 0.30 0.94 -0.51 4.44 5.29 3howH1 PRO 17 HB2 0.07 0.01 0.15 -0.04 2.28 2.46 3howH1 PRO 17 HB3 0.05 0.05 -0.09 -0.04 2.02 2.00 3howH1 PRO 17 HG2 0.02 -0.03 0.08 -0.04 2.03 2.07 3howH1 PRO 17 HG3 0.02 0.08 0.00 -0.04 2.03 2.09 3howH1 PRO 17 HD2 0.02 0.11 0.16 -0.04 3.68 3.93 3howH1 PRO 17 HD3 0.02 0.21 0.00 -0.04 3.65 3.84 3howH1 GLY 18 H 0.04 0.14 -0.11 -0.55 8.43 7.95 3howH1 GLY 18 HA2 -0.04 0.02 0.40 -0.51 4.01 3.88 3howH1 GLY 18 HA3 -0.07 0.04 0.33 -0.51 4.01 3.80 3howH1 ARG 19 H -0.05 0.18 0.31 -0.55 8.46 8.35 3howH1 ARG 19 HA -0.05 -0.01 0.36 -0.75 4.34 3.88 3howH1 ARG 19 HB2 -0.30 0.21 0.10 -0.04 1.90 1.86 3howH1 ARG 19 HB3 -0.13 -0.03 0.23 -0.04 1.80 1.83 3howH1 ARG 19 HG2 -0.09 -0.07 -0.11 -0.04 1.67 1.36 3howH1 ARG 19 HG3 -0.11 0.02 -0.04 -0.04 1.67 1.50 3howH1 ARG 19 HD2 -0.05 0.00 0.06 -0.04 3.22 3.20 3howH1 ARG 19 HD3 -0.04 -0.00 0.05 -0.04 3.22 3.18 3howH1 TYR 20 H 0.07 0.33 -0.28 -0.55 8.29 7.86 3howH1 TYR 20 HA 0.00 0.15 0.85 -0.75 4.56 4.81 3howH1 TYR 20 HB2 0.01 -0.03 -0.18 -0.04 3.06 2.83 3howH1 TYR 20 HB3 0.01 -0.12 0.19 -0.04 2.98 3.02 3howH1 TYR 20 HD2 0.01 -0.05 0.08 -0.04 7.15 7.15 3howH1 TYR 20 HE2 0.01 -0.04 -0.00 -0.04 6.85 6.77 3howH1 ASN 21 H 0.12 0.20 -0.02 -0.55 8.53 8.29 3howH1 ASN 21 HA 0.05 0.06 0.30 -0.75 4.76 4.41 3howH1 ASN 21 HB2 0.05 -0.01 0.07 -0.04 2.88 2.95 3howH1 ASN 21 HB3 0.03 0.05 -0.02 -0.04 2.79 2.80 3howH1 ASN 21 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 3howH1 ASN 21 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 3howH1 LYS 22 H 0.04 -0.01 -0.52 -0.55 8.42 7.38 3howH1 LYS 22 HA 0.01 0.26 0.85 -0.75 4.32 4.68 3howH1 LYS 22 HB2 -0.03 -0.01 -0.05 -0.04 1.87 1.74 3howH1 LYS 22 HB3 -0.02 -0.06 0.14 -0.04 1.79 1.81 3howH1 LYS 22 HG2 -0.00 0.13 -0.11 -0.04 1.46 1.44 3howH1 LYS 22 HG3 0.01 -0.12 -0.48 -0.04 1.46 0.83 3howH1 LYS 22 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.55 3howH1 LYS 22 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.58 3howH1 LYS 22 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.94 3howH1 LYS 22 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 3howH1 VAL 23 H 0.04 0.51 0.12 -0.55 8.24 8.36 3howH1 VAL 23 HA 0.01 0.06 0.93 -0.75 4.13 4.37 3howH1 VAL 23 HB -0.21 -0.10 -0.07 -0.04 2.12 1.71 3howH1 VAL 23 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.65 3howH1 VAL 23 HG23 -0.04 0.12 -0.11 -0.04 0.95 0.87 3howH1 CYS 24 H 0.04 0.43 0.32 -0.55 8.50 8.75 3howH1 CYS 24 HA 0.09 0.28 1.12 -0.75 4.58 5.31 3howH1 CYS 24 HB2 0.03 -0.02 -0.03 -0.04 2.97 2.91 3howH1 CYS 24 HB3 0.04 -0.06 -0.23 -0.04 2.97 2.68 3howH1 ARG 25 H 0.08 0.62 0.42 -0.55 8.46 9.03 3howH1 ARG 25 HA 0.05 0.07 0.77 -0.75 4.34 4.48 3howH1 ARG 25 HB2 0.09 -0.02 0.08 -0.04 1.90 2.01 3howH1 ARG 25 HB3 0.06 -0.03 0.18 -0.04 1.80 1.98 3howH1 ARG 25 HG2 0.04 0.02 -0.27 -0.04 1.67 1.42 3howH1 ARG 25 HG3 0.06 -0.01 -0.14 -0.04 1.67 1.54 3howH1 ARG 25 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.20 3howH1 ARG 25 HD3 0.05 -0.00 -0.08 -0.04 3.22 3.15 3howH1 ILE 26 H 0.03 0.99 0.39 -0.55 8.25 9.11 3howH1 ILE 26 HA 0.02 0.22 1.11 -0.75 4.18 4.78 3howH1 ILE 26 HB 0.02 0.14 0.02 -0.04 1.89 2.03 3howH1 ILE 26 HG12 0.02 0.00 -0.05 -0.04 1.49 1.42 3howH1 ILE 26 HG13 0.02 -0.06 -0.13 -0.04 1.21 1.00 3howH1 ILE 26 HG23 -0.01 -0.04 -0.28 -0.04 0.93 0.56 3howH1 ILE 26 HD13 0.02 -0.00 -0.23 -0.04 0.88 0.63 3howH1 GLU 27 H 0.02 0.43 0.29 -0.55 8.60 8.79 3howH1 GLU 27 HA 0.01 0.44 0.93 -0.75 4.29 4.92 3howH1 GLU 27 HB2 0.03 -0.07 0.13 -0.04 2.09 2.13 3howH1 GLU 27 HB3 0.03 -0.04 0.08 -0.04 1.99 2.02 3howH1 GLU 27 HG2 0.02 -0.02 0.06 -0.04 2.34 2.36 3howH1 GLU 27 HG3 0.02 0.16 0.27 -0.04 2.34 2.74 3howH1 ALA 28 H 0.06 0.45 0.28 -0.55 8.40 8.64 3howH1 ALA 28 HA 0.10 0.03 0.91 -0.75 4.34 4.63 3howH1 ALA 28 HB3 0.14 -0.02 -0.37 -0.04 1.41 1.11 3howH1 ALA 29 H 0.13 0.32 0.31 -0.55 8.40 8.61 3howH1 ALA 29 HA 0.17 0.28 0.98 -0.75 4.34 5.03 3howH1 ALA 29 HB3 0.05 0.00 0.09 -0.04 1.41 1.52 3howH1 SER 30 H -0.04 0.33 0.29 -0.55 8.46 8.49 3howH1 SER 30 HA -0.55 0.17 0.70 -0.75 4.49 4.07 3howH1 SER 30 HB2 -0.39 0.03 0.18 -0.04 3.95 3.73 3howH1 SER 30 HB3 -0.11 0.38 0.33 -0.04 3.93 4.48 3howH1 THR 31 H -0.22 0.50 0.26 -0.55 8.28 8.27 3howH1 THR 31 HA -0.05 0.14 0.65 -0.75 4.39 4.37 3howH1 THR 31 HB -0.07 0.02 0.19 -0.04 4.32 4.42 3howH1 THR 31 HG23 -0.03 -0.01 0.11 -0.04 1.22 1.25 3howH1 THR 32 H -0.09 0.33 -0.92 -0.55 8.28 7.06 3howH1 THR 32 HA -0.06 0.10 0.37 -0.75 4.39 4.05 3howH1 THR 32 HB -0.10 -0.17 0.11 -0.04 4.32 4.11 3howH1 THR 32 HG23 -0.10 0.01 0.03 -0.04 1.22 1.12 3howH1 GLN 33 H -0.06 0.12 0.13 -0.55 8.47 8.11 3howH1 GLN 33 HA -0.02 0.15 0.55 -0.75 4.36 4.28 3howH1 GLN 33 HB2 0.07 0.04 0.25 -0.04 2.15 2.47 3howH1 GLN 33 HB3 0.08 -0.22 0.10 -0.04 2.02 1.94 3howH1 GLN 33 HG2 0.11 0.02 0.04 -0.04 2.40 2.53 3howH1 GLN 33 HG3 -0.03 0.07 0.06 -0.04 2.39 2.45 3howH1 GLN 33 HE21 -1.01 0.04 0.02 -0.04 6.97 5.97 3howH1 GLN 33 HE22 -0.68 0.01 -0.01 -0.04 7.69 6.97 3howH1 ASP 34 H 0.00 0.22 0.17 -0.55 8.40 8.24 3howH1 ASP 34 HA 0.00 0.19 0.64 -0.75 4.63 4.71 3howH1 ASP 34 HB2 0.00 -0.02 0.16 -0.04 2.71 2.81 3howH1 ASP 34 HB3 0.01 0.02 0.20 -0.04 2.70 2.89 3howH1 GLN 35 H 0.04 -0.18 -0.93 -0.55 8.47 6.85 3howH1 GLN 35 HA 0.03 0.23 0.74 -0.75 4.36 4.60 3howH1 GLN 35 HB2 0.10 -0.05 -0.02 -0.04 2.15 2.13 3howH1 GLN 35 HB3 0.05 0.06 0.03 -0.04 2.02 2.12 3howH1 GLN 35 HG2 0.03 0.12 -0.15 -0.04 2.40 2.36 3howH1 GLN 35 HG3 0.04 -0.18 -0.14 -0.04 2.39 2.07 3howH1 GLN 35 HE21 0.05 0.04 -0.04 -0.04 6.97 6.98 3howH1 GLN 35 HE22 0.03 0.02 -0.04 -0.04 7.69 7.67 3howH1 CYS 36 H 0.06 -0.11 -0.05 -0.55 8.50 7.86 3howH1 CYS 36 HA 0.09 0.32 0.48 -0.75 4.58 4.72 3howH1 CYS 36 HB2 0.12 -0.17 0.26 -0.04 2.97 3.14 3howH1 CYS 36 HB3 -0.01 -0.06 0.31 -0.04 2.97 3.16 3howH1 LYS 37 H 0.06 0.16 0.30 -0.55 8.42 8.38 3howH1 LYS 37 HA 0.12 0.13 0.78 -0.75 4.32 4.60 3howH1 LYS 37 HB2 0.00 -0.02 -0.01 -0.04 1.87 1.81 3howH1 LYS 37 HB3 0.03 -0.02 0.04 -0.04 1.79 1.80 3howH1 LYS 37 HG2 0.04 -0.02 -0.08 -0.04 1.46 1.36 3howH1 LYS 37 HG3 0.03 0.12 -0.10 -0.04 1.46 1.46 3howH1 LYS 37 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 3howH1 LYS 37 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 3howH1 LYS 37 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 3howH1 LYS 37 HE3 0.01 0.05 -0.03 -0.04 2.99 2.97 3howH1 LEU 38 H 0.08 0.20 0.25 -0.55 8.37 8.35 3howH1 LEU 38 HA -0.04 0.31 0.80 -0.75 4.35 4.67 3howH1 LEU 38 HB2 -0.13 0.05 -0.20 -0.04 1.64 1.32 3howH1 LEU 38 HB3 -0.10 -0.05 0.03 -0.04 1.64 1.48 3howH1 LEU 38 HG -0.16 -0.03 -0.40 -0.04 1.64 1.00 3howH1 LEU 38 HD13 -0.12 -0.04 -0.01 -0.04 0.93 0.72 3howH1 LEU 38 HD23 -0.64 -0.01 -0.19 -0.04 0.89 0.01 3howH1 THR 39 H -0.06 0.40 0.30 -0.55 8.28 8.38 3howH1 THR 39 HA -0.00 0.38 1.06 -0.75 4.39 5.07 3howH1 THR 39 HB -0.01 -0.13 0.17 -0.04 4.32 4.31 3howH1 THR 39 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.17 3howH1 LEU 40 H 0.00 0.80 0.35 -0.55 8.37 8.97 3howH1 LEU 40 HA 0.05 0.25 0.92 -0.75 4.35 4.82 3howH1 LEU 40 HB2 -0.06 -0.03 -0.26 -0.04 1.64 1.25 3howH1 LEU 40 HB3 -0.06 -0.07 -0.06 -0.04 1.64 1.41 3howH1 LEU 40 HG -0.08 0.32 -0.06 -0.04 1.64 1.78 3howH1 LEU 40 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 3howH1 LEU 40 HD23 -0.23 -0.03 -0.18 -0.04 0.89 0.41 3howH1 ASP 41 H 0.07 0.55 0.29 -0.55 8.40 8.76 3howH1 ASP 41 HA 0.05 0.06 0.72 -0.75 4.63 4.71 3howH1 ASP 41 HB2 0.08 -0.04 0.11 -0.04 2.71 2.82 3howH1 ASP 41 HB3 0.04 0.01 0.03 -0.04 2.70 2.74 3howH1 ILE 42 H 0.05 0.36 0.27 -0.55 8.25 8.38 3howH1 ILE 42 HA 0.12 0.14 0.73 -0.75 4.18 4.41 3howH1 ILE 42 HB 0.09 0.01 -0.06 -0.04 1.89 1.89 3howH1 ILE 42 HG12 -0.12 0.01 -0.15 -0.04 1.49 1.18 3howH1 ILE 42 HG13 -0.02 0.02 -1.16 -0.04 1.21 0.01 3howH1 ILE 42 HG23 0.48 -0.01 -0.32 -0.04 0.93 1.04 3howH1 ILE 42 HD13 0.05 -0.01 -0.21 -0.04 0.88 0.66 3howH1 ASN 43 H 0.34 0.22 0.08 -0.55 8.53 8.62 3howH1 ASN 43 HA 0.03 0.23 0.84 -0.75 4.76 5.11 3howH1 ASN 43 HB2 0.01 0.05 0.14 -0.04 2.88 3.04 3howH1 ASN 43 HB3 -0.08 0.02 0.26 -0.04 2.79 2.95 3howH1 ASN 43 HD21 -0.04 0.02 0.04 -0.04 7.03 7.00 3howH1 ASN 43 HD22 -0.05 0.04 0.05 -0.04 7.74 7.74 3howH1 VAL 44 H 0.03 0.30 0.13 -0.55 8.24 8.15 3howH1 VAL 44 HA -0.00 0.41 0.25 -0.75 4.13 4.03 3howH1 VAL 44 HB 0.01 0.01 -0.13 -0.04 2.12 1.96 3howH1 VAL 44 HG13 -0.04 -0.03 0.09 -0.04 0.97 0.95 3howH1 VAL 44 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 3howH1 GLU 45 H 0.00 -0.03 -0.98 -0.55 8.60 7.05 3howH1 GLU 45 HA -0.01 0.20 0.78 -0.75 4.29 4.50 3howH1 GLU 45 HB2 -0.01 0.04 0.01 -0.04 2.09 2.09 3howH1 GLU 45 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.95 3howH1 GLU 45 HG2 -0.01 0.01 -0.12 -0.04 2.34 2.18 3howH1 GLU 45 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 3howH1 LEU 46 H -0.03 0.08 0.03 -0.55 8.37 7.91 3howH1 LEU 46 HA -0.02 0.15 0.66 -0.75 4.35 4.39 3howH1 LEU 46 HB2 -0.18 0.06 0.10 -0.04 1.64 1.57 3howH1 LEU 46 HB3 -0.07 0.01 0.17 -0.04 1.64 1.71 3howH1 LEU 46 HG -0.10 -0.05 0.11 -0.04 1.64 1.56 3howH1 LEU 46 HD13 -0.12 0.00 0.04 -0.04 0.93 0.82 3howH1 LEU 46 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.72 3howH1 PHE 47 H 0.04 -0.02 -0.75 -0.55 8.34 7.06 3howH1 PHE 47 HA -0.00 0.07 0.30 -0.75 4.62 4.23 3howH1 PHE 47 HB2 -0.07 0.24 0.24 -0.04 3.15 3.51 3howH1 PHE 47 HB3 0.00 -0.11 -0.01 -0.04 3.06 2.90 3howH1 PHE 47 HD2 0.21 -0.07 -0.02 -0.04 7.28 7.36 3howH1 PHE 47 HE2 0.07 -0.05 -0.11 -0.04 7.38 7.25 3howH1 PHE 47 HZ 0.07 -0.15 -0.15 -0.04 7.32 7.05 3howH1 PRO 48 HA -0.17 0.07 0.45 -0.51 4.44 4.27 3howH1 PRO 48 HB2 -0.15 -0.01 -0.06 -0.04 2.28 2.01 3howH1 PRO 48 HB3 -0.10 0.02 0.06 -0.04 2.02 1.96 3howH1 PRO 48 HG2 -0.05 0.00 0.01 -0.04 2.03 1.95 3howH1 PRO 48 HG3 -0.05 0.15 -0.03 -0.04 2.03 2.06 3howH1 PRO 48 HD2 -0.09 0.10 0.08 -0.04 3.68 3.73 3howH1 PRO 48 HD3 -0.01 0.15 -0.06 -0.04 3.65 3.69 3howH1 VAL 49 H -0.15 0.23 0.10 -0.55 8.24 7.87 3howH1 VAL 49 HA -0.23 0.11 0.48 -0.75 4.13 3.74 3howH1 VAL 49 HB -0.10 -0.06 -0.12 -0.04 2.12 1.80 3howH1 VAL 49 HG13 -0.02 -0.03 -0.33 -0.04 0.97 0.56 3howH1 VAL 49 HG23 -0.37 0.04 -0.35 -0.04 0.95 0.23 3howH1 ALA 50 H -0.06 0.29 0.06 -0.55 8.40 8.14 3howH1 ALA 50 HA -0.02 0.10 0.77 -0.75 4.34 4.44 3howH1 ALA 50 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.36 3howH1 ALA 51 H 0.00 0.06 0.08 -0.55 8.40 8.00 3howH1 ALA 51 HA 0.02 -0.05 0.17 -0.75 4.34 3.73 3howH1 ALA 51 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 3howH1 GLN 52 H 0.03 0.40 0.22 -0.55 8.47 8.58 3howH1 GLN 52 HA 0.03 -0.02 0.40 -0.75 4.36 4.02 3howH1 GLN 52 HB2 0.02 0.19 0.52 -0.04 2.15 2.83 3howH1 GLN 52 HB3 0.02 -0.07 0.12 -0.04 2.02 2.05 3howH1 GLN 52 HG2 0.01 -0.00 -0.54 -0.04 2.40 1.83 3howH1 GLN 52 HG3 0.01 -0.04 -0.04 -0.04 2.39 2.28 3howH1 GLN 52 HE21 0.02 0.01 0.06 -0.04 6.97 7.02 3howH1 GLN 52 HE22 0.02 -0.05 -0.03 -0.04 7.69 7.59 3howH1 ASP 53 H 0.05 -0.07 0.27 -0.55 8.40 8.11 3howH1 ASP 53 HA 0.04 0.19 0.72 -0.75 4.63 4.83 3howH1 ASP 53 HB2 0.05 -0.06 -0.22 -0.04 2.71 2.44 3howH1 ASP 53 HB3 0.08 -0.02 -0.20 -0.04 2.70 2.52 3howH1 SER 54 H 0.06 0.20 0.11 -0.55 8.46 8.29 3howH1 SER 54 HA 0.08 0.36 0.91 -0.75 4.49 5.09 3howH1 SER 54 HB2 0.05 0.01 0.06 -0.04 3.95 4.03 3howH1 SER 54 HB3 0.04 -0.02 0.05 -0.04 3.93 3.97 3howH1 LEU 55 H 0.14 0.50 0.16 -0.55 8.37 8.63 3howH1 LEU 55 HA 0.12 0.28 0.99 -0.75 4.35 4.99 3howH1 LEU 55 HB2 0.12 -0.07 -0.03 -0.04 1.64 1.62 3howH1 LEU 55 HB3 0.09 0.09 -0.09 -0.04 1.64 1.69 3howH1 LEU 55 HG 0.14 -0.09 -0.40 -0.04 1.64 1.25 3howH1 LEU 55 HD13 0.11 -0.00 -0.20 -0.04 0.93 0.79 3howH1 LEU 55 HD23 0.30 0.03 -0.18 -0.04 0.89 1.00 3howH1 THR 56 H 0.11 0.38 0.34 -0.55 8.28 8.56 3howH1 THR 56 HA 0.15 0.21 0.99 -0.75 4.39 4.98 3howH1 THR 56 HB 0.13 -0.13 0.18 -0.04 4.32 4.46 3howH1 THR 56 HG23 0.09 0.00 -0.02 -0.04 1.22 1.25 3howH1 VAL 57 H 0.18 0.59 0.36 -0.55 8.24 8.82 3howH1 VAL 57 HA 0.02 0.40 1.14 -0.75 4.13 4.94 3howH1 VAL 57 HB 0.25 -0.08 -0.00 -0.04 2.12 2.24 3howH1 VAL 57 HG13 0.03 0.02 -0.13 -0.04 0.97 0.84 3howH1 VAL 57 HG23 -0.18 0.00 -0.32 -0.04 0.95 0.41 3howH1 THR 58 H -0.05 0.44 0.33 -0.55 8.28 8.45 3howH1 THR 58 HA 0.07 0.38 1.11 -0.75 4.39 5.20 3howH1 THR 58 HB -0.19 0.06 0.05 -0.04 4.32 4.20 3howH1 THR 58 HG23 0.07 -0.14 0.14 -0.04 1.22 1.25 3howH1 ILE 59 H 0.07 -0.02 0.17 -0.55 8.25 7.93 3howH1 ILE 59 HA 0.05 0.39 0.82 -0.75 4.18 4.68 3howH1 ILE 59 HB 0.21 -0.25 0.10 -0.04 1.89 1.92 3howH1 ILE 59 HG12 0.13 0.13 0.07 -0.04 1.49 1.77 3howH1 ILE 59 HG13 0.29 0.01 -0.62 -0.04 1.21 0.84 3howH1 ILE 59 HG23 0.13 -0.04 -0.01 -0.04 0.93 0.96 3howH1 ILE 59 HD13 0.22 -0.02 -0.14 -0.04 0.88 0.90 3howH1 ALA 60 H 0.10 -0.03 0.16 -0.55 8.40 8.08 3howH1 ALA 60 HA 0.05 0.10 0.46 -0.75 4.34 4.19 3howH1 ALA 60 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.36 3howH1 SER 61 H 0.01 0.36 0.14 -0.55 8.46 8.43 3howH1 SER 61 HA 0.07 0.08 0.76 -0.75 4.49 4.64 3howH1 SER 61 HB2 0.04 0.04 0.24 -0.04 3.95 4.23 3howH1 SER 61 HB3 0.07 -0.04 0.01 -0.04 3.93 3.93 3howH1 SER 62 H -0.26 0.41 -0.23 -0.55 8.46 7.84 3howH1 SER 62 HA -0.43 0.11 0.21 -0.75 4.49 3.63 3howH1 SER 62 HB2 -0.09 0.41 -0.13 -0.04 3.95 4.10 3howH1 SER 62 HB3 -0.11 -0.06 -0.23 -0.04 3.93 3.49 3howH1 LEU 63 H -0.22 0.17 0.13 -0.55 8.37 7.90 3howH1 LEU 63 HA -0.18 0.16 0.49 -0.75 4.35 4.07 3howH1 LEU 63 HB2 -0.21 0.05 -0.03 -0.04 1.64 1.41 3howH1 LEU 63 HB3 -0.10 -0.16 0.16 -0.04 1.64 1.51 3howH1 LEU 63 HG -0.74 0.19 -0.36 -0.04 1.64 0.69 3howH1 LEU 63 HD13 0.07 0.01 -0.10 -0.04 0.93 0.86 3howH1 LEU 63 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.70 3howH1 ASN 64 H -0.10 0.17 -0.02 -0.55 8.53 8.04 3howH1 ASN 64 HA -0.04 0.21 0.68 -0.75 4.76 4.85 3howH1 ASN 64 HB2 -0.05 0.07 0.12 -0.04 2.88 2.98 3howH1 ASN 64 HB3 -0.03 0.06 0.07 -0.04 2.79 2.84 3howH1 ASN 64 HD21 -0.06 0.11 -0.03 -0.04 7.03 7.01 3howH1 ASN 64 HD22 -0.07 0.06 0.37 -0.04 7.74 8.06 3howH1 THR 76 HA 0.14 -0.04 0.11 -0.75 4.39 3.85 3howH1 THR 76 HB 0.24 -0.05 0.10 -0.04 4.32 4.57 3howH1 THR 76 HG23 0.26 -0.00 -0.01 -0.04 1.22 1.43 3howH1 ARG 77 H 0.16 0.31 0.09 -0.55 8.46 8.47 3howH1 ARG 77 HA 0.08 0.01 0.26 -0.75 4.34 3.94 3howH1 ARG 77 HB2 0.06 0.45 0.05 -0.04 1.90 2.42 3howH1 ARG 77 HB3 0.07 0.04 -0.04 -0.04 1.80 1.82 3howH1 ARG 77 HG2 0.05 -0.16 0.14 -0.04 1.67 1.66 3howH1 ARG 77 HG3 0.05 -0.00 0.14 -0.04 1.67 1.82 3howH1 ARG 77 HD2 0.03 -0.02 0.03 -0.04 3.22 3.23 3howH1 ARG 77 HD3 0.03 -0.06 0.05 -0.04 3.22 3.21 3howH1 SER 78 H 0.07 0.12 0.10 -0.55 8.46 8.20 3howH1 SER 78 HA 0.13 -0.01 0.46 -0.75 4.49 4.32 3howH1 SER 78 HB2 0.07 -0.04 0.12 -0.04 3.95 4.06 3howH1 SER 78 HB3 0.06 -0.02 0.13 -0.04 3.93 4.06 3howH1 TRP 79 H 0.32 0.05 0.23 -0.55 7.97 8.02 3howH1 TRP 79 HA 0.06 0.05 0.44 -0.75 4.62 4.41 3howH1 TRP 79 HB2 0.05 0.00 0.14 -0.04 3.23 3.39 3howH1 TRP 79 HB3 0.03 -0.06 0.07 -0.04 3.23 3.23 3howH1 TRP 79 HD1 0.10 -0.03 0.03 -0.04 7.22 7.28 3howH1 TRP 79 HE1 0.07 -0.04 -0.00 -0.04 10.20 10.18 3howH1 TRP 79 HE3 0.02 -0.07 -0.35 -0.04 7.59 7.15 3howH1 TRP 79 HZ2 0.03 -0.05 -0.03 -0.04 7.44 7.35 3howH1 TRP 79 HZ3 0.01 -0.07 -0.16 -0.04 7.13 6.87 3howH1 TRP 79 HH2 0.01 -0.07 -0.04 -0.04 7.19 7.05 3howH1 ARG 80 H -0.76 0.18 0.21 -0.55 8.46 7.54 3howH1 ARG 80 HA -0.24 0.13 0.82 -0.75 4.34 4.30 3howH1 ARG 80 HB2 -0.34 0.01 0.08 -0.04 1.90 1.60 3howH1 ARG 80 HB3 -0.26 0.01 0.04 -0.04 1.80 1.55 3howH1 ARG 80 HG2 -0.08 -0.00 -0.09 -0.04 1.67 1.45 3howH1 ARG 80 HG3 -0.10 0.10 -0.19 -0.04 1.67 1.45 3howH1 ARG 80 HD2 -0.08 -0.01 -0.03 -0.04 3.22 3.05 3howH1 ARG 80 HD3 -0.11 0.00 -0.03 -0.04 3.22 3.04 3howH1 PRO 81 HA -0.78 0.09 0.39 -0.51 4.44 3.63 3howH1 PRO 81 HB2 -0.08 -0.00 0.11 -0.04 2.28 2.27 3howH1 PRO 81 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 3howH1 PRO 81 HG2 -0.15 -0.01 -0.27 -0.04 2.03 1.56 3howH1 PRO 81 HG3 -0.08 0.02 -0.01 -0.04 2.03 1.93 3howH1 PRO 81 HD2 -0.21 0.09 0.10 -0.04 3.68 3.62 3howH1 PRO 81 HD3 -0.13 0.13 0.14 -0.04 3.65 3.75 3howH1 PRO 82 HA -0.11 0.14 0.39 -0.51 4.44 4.35 3howH1 PRO 82 HB2 -0.03 -0.04 0.08 -0.04 2.28 2.26 3howH1 PRO 82 HB3 -0.00 0.10 0.10 -0.04 2.02 2.17 3howH1 PRO 82 HG2 -0.04 -0.08 0.11 -0.04 2.03 1.98 3howH1 PRO 82 HG3 0.01 0.09 0.09 -0.04 2.03 2.17 3howH1 PRO 82 HD2 -0.03 0.08 0.18 -0.04 3.68 3.87 3howH1 PRO 82 HD3 0.04 0.15 0.16 -0.04 3.65 3.96 3howH1 GLN 83 H -0.05 0.14 0.00 -0.55 8.47 8.01 3howH1 GLN 83 HA -0.05 0.00 0.35 -0.75 4.36 3.91 3howH1 GLN 83 HB2 -0.07 -0.04 -0.09 -0.04 2.15 1.91 3howH1 GLN 83 HB3 -0.12 0.29 -0.53 -0.04 2.02 1.62 3howH1 GLN 83 HG2 -0.06 0.03 -0.32 -0.04 2.40 2.01 3howH1 GLN 83 HG3 -0.05 -0.06 0.00 -0.04 2.39 2.24 3howH1 GLN 83 HE21 -0.05 0.00 -0.03 -0.04 6.97 6.84 3howH1 GLN 83 HE22 -0.04 -0.04 -0.03 -0.04 7.69 7.54 3howH1 ALA 84 H -0.08 0.82 -1.26 -0.55 8.40 7.33 3howH1 ALA 84 HA -0.04 0.11 0.23 -0.75 4.34 3.88 3howH1 ALA 84 HB3 -0.05 0.01 0.01 -0.04 1.41 1.33 3howH1 GLY 85 H -0.03 0.19 -1.36 -0.55 8.43 6.69 3howH1 GLY 85 HA2 -0.01 -0.01 0.23 -0.51 4.01 3.71 3howH1 GLY 85 HA3 -0.01 0.00 0.20 -0.51 4.01 3.69 3howH1 ASP 86 H -0.02 0.16 -0.50 -0.55 8.40 7.49 3howH1 ASP 86 HA -0.01 0.18 0.82 -0.75 4.63 4.86 3howH1 ASP 86 HB2 -0.01 -0.07 -0.10 -0.04 2.71 2.49 3howH1 ASP 86 HB3 -0.01 -0.02 0.10 -0.04 2.70 2.72 3howH1 ARG 87 H -0.01 0.47 0.12 -0.55 8.46 8.49 3howH1 ARG 87 HA -0.02 0.02 0.46 -0.75 4.34 4.05 3howH1 ARG 87 HB2 -0.03 0.04 -0.06 -0.04 1.90 1.80 3howH1 ARG 87 HB3 -0.03 0.10 -0.02 -0.04 1.80 1.81 3howH1 ARG 87 HG2 -0.03 -0.33 0.22 -0.04 1.67 1.49 3howH1 ARG 87 HG3 -0.03 -0.02 0.10 -0.04 1.67 1.68 3howH1 ARG 87 HD2 -0.04 0.14 0.00 -0.04 3.22 3.28 3howH1 ARG 87 HD3 -0.04 -0.06 0.02 -0.04 3.22 3.10 3howH1 SER 88 H -0.02 0.08 0.14 -0.55 8.46 8.11 3howH1 SER 88 HA -0.01 0.02 0.44 -0.75 4.49 4.19 3howH1 SER 88 HB2 -0.02 0.04 0.09 -0.04 3.95 4.02 3howH1 SER 88 HB3 -0.02 0.00 0.14 -0.04 3.93 4.01 3howH1 LEU 89 H -0.00 0.09 0.09 -0.55 8.37 8.00 3howH1 LEU 89 HA 0.00 0.22 0.83 -0.75 4.35 4.65 3howH1 LEU 89 HB2 0.01 -0.06 0.25 -0.04 1.64 1.79 3howH1 LEU 89 HB3 0.02 0.01 0.11 -0.04 1.64 1.74 3howH1 LEU 89 HG -0.00 0.05 -0.08 -0.04 1.64 1.57 3howH1 LEU 89 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 3howH1 LEU 89 HD23 -0.00 0.05 -0.18 -0.04 0.89 0.71 3howH1 ALA 90 H -0.01 0.46 0.10 -0.55 8.40 8.41 3howH1 ALA 90 HA 0.04 0.04 0.34 -0.75 4.34 4.01 3howH1 ALA 90 HB3 -0.01 0.00 0.01 -0.04 1.41 1.36 3howH1 ASP 91 H 0.05 -0.18 -1.79 -0.55 8.40 5.94 3howH1 ASP 91 HA 0.11 0.04 0.20 -0.75 4.63 4.22 3howH1 ASP 91 HB2 0.07 0.01 0.10 -0.04 2.71 2.85 3howH1 ASP 91 HB3 0.05 -0.05 0.01 -0.04 2.70 2.67 3howH1 ASP 92 H 0.12 0.14 -0.79 -0.55 8.40 7.32 3howH1 ASP 92 HA -0.01 0.08 0.35 -0.75 4.63 4.28 3howH1 ASP 92 HB2 -0.06 0.01 0.08 -0.04 2.71 2.70 3howH1 ASP 92 HB3 -0.25 -0.04 0.21 -0.04 2.70 2.58 3howH1 TYR 93 H 0.16 1.23 0.42 -0.55 8.29 9.56 3howH1 TYR 93 HA -0.02 0.02 0.52 -0.75 4.56 4.32 3howH1 TYR 93 HB2 -0.02 0.01 -0.18 -0.04 3.06 2.83 3howH1 TYR 93 HB3 -0.05 -0.04 -0.29 -0.04 2.98 2.56 3howH1 TYR 93 HD2 -0.02 -0.09 -0.49 -0.04 7.15 6.51 3howH1 TYR 93 HE2 -0.01 -0.00 -0.15 -0.04 6.85 6.65 3howH1 ASP 94 H 0.05 0.58 0.27 -0.55 8.40 8.75 3howH1 ASP 94 HA 0.00 0.21 1.01 -0.75 4.63 5.10 3howH1 ASP 94 HB2 -0.20 0.04 0.22 -0.04 2.71 2.74 3howH1 ASP 94 HB3 -0.02 0.04 0.26 -0.04 2.70 2.94 3howH1 TYR 95 H 0.05 0.07 -0.19 -0.55 8.29 7.67 3howH1 TYR 95 HA -0.13 0.04 0.42 -0.75 4.56 4.13 3howH1 TYR 95 HB2 -0.64 0.40 0.08 -0.04 3.06 2.86 3howH1 TYR 95 HB3 -0.36 -0.11 -0.00 -0.04 2.98 2.46 3howH1 TYR 95 HD2 -0.11 0.08 -0.23 -0.04 7.15 6.84 3howH1 TYR 95 HE2 0.00 -0.03 -0.11 -0.04 6.85 6.68 3howH1 VAL 96 H 0.14 0.23 0.12 -0.55 8.24 8.17 3howH1 VAL 96 HA -0.02 0.48 1.11 -0.75 4.13 4.95 3howH1 VAL 96 HB 0.09 -0.04 0.09 -0.04 2.12 2.22 3howH1 VAL 96 HG13 0.08 0.02 -0.13 -0.04 0.97 0.90 3howH1 VAL 96 HG23 0.02 -0.04 -0.23 -0.04 0.95 0.67 3howH1 MET 97 H -0.11 0.47 0.28 -0.55 8.47 8.56 3howH1 MET 97 HA 0.03 0.21 0.98 -0.75 4.52 4.99 3howH1 MET 97 HB2 -0.71 -0.02 -0.01 -0.04 2.15 1.36 3howH1 MET 97 HB3 -0.32 0.02 -0.00 -0.04 2.03 1.68 3howH1 MET 97 HG2 0.09 0.05 -0.02 -0.04 2.63 2.70 3howH1 MET 97 HG3 0.32 -0.05 -0.28 -0.04 2.56 2.51 3howH1 MET 97 HE3 -0.72 0.01 -0.10 -0.04 2.10 1.25 3howH1 TYR 98 H 0.18 0.26 0.16 -0.55 8.29 8.35 3howH1 TYR 98 HA -0.13 0.33 0.94 -0.75 4.56 4.95 3howH1 TYR 98 HB2 -0.41 -0.01 -0.08 -0.04 3.06 2.51 3howH1 TYR 98 HB3 -0.16 -0.06 0.13 -0.04 2.98 2.84 3howH1 TYR 98 HD2 -0.24 0.07 0.05 -0.04 7.15 6.99 3howH1 TYR 98 HE2 -0.07 0.12 -0.04 -0.04 6.85 6.82 3howH1 GLY 99 H 0.25 0.54 0.15 -0.55 8.43 8.83 3howH1 GLY 99 HA2 -0.18 -0.03 0.97 -0.51 4.01 4.26 3howH1 GLY 99 HA3 -0.76 0.03 0.36 -0.51 4.01 3.13 3howH1 THR 100 H -0.25 0.56 0.48 -0.55 8.28 8.52 3howH1 THR 100 HA 0.04 0.55 1.08 -0.75 4.39 5.31 3howH1 THR 100 HB -0.02 -0.13 0.03 -0.04 4.32 4.16 3howH1 THR 100 HG23 0.07 0.02 0.04 -0.04 1.22 1.31 3howH1 ALA 101 H 0.23 0.34 0.18 -0.55 8.40 8.60 3howH1 ALA 101 HA 0.22 0.19 0.93 -0.75 4.34 4.92 3howH1 ALA 101 HB3 0.36 0.06 0.02 -0.04 1.41 1.81 3howH1 TYR 102 H 0.23 0.24 0.18 -0.55 8.29 8.39 3howH1 TYR 102 HA 0.06 0.27 1.12 -0.75 4.56 5.26 3howH1 TYR 102 HB2 -0.02 -0.02 0.00 -0.04 3.06 2.98 3howH1 TYR 102 HB3 -0.01 -0.00 -0.02 -0.04 2.98 2.91 3howH1 TYR 102 HD2 -0.06 0.06 -0.03 -0.04 7.15 7.08 3howH1 TYR 102 HE2 -0.09 0.00 -0.28 -0.04 6.85 6.43 3howH1 LYS 103 H -0.58 0.08 0.21 -0.55 8.42 7.58 3howH1 LYS 103 HA 0.12 0.36 1.29 -0.75 4.32 5.34 3howH1 LYS 103 HB2 -0.11 0.01 -0.08 -0.04 1.87 1.64 3howH1 LYS 103 HB3 -0.30 -0.05 0.03 -0.04 1.79 1.43 3howH1 LYS 103 HG2 0.04 -0.01 -0.25 -0.04 1.46 1.20 3howH1 LYS 103 HG3 0.03 0.06 0.03 -0.04 1.46 1.54 3howH1 LYS 103 HD2 -0.10 0.00 -0.05 -0.04 1.69 1.50 3howH1 LYS 103 HD3 -0.12 -0.04 -0.10 -0.04 1.68 1.37 3howH1 LYS 103 HE2 0.02 0.04 -0.11 -0.04 2.99 2.89 3howH1 LYS 103 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 3howH1 PHE 104 H 0.25 0.23 0.11 -0.55 8.34 8.38 3howH1 PHE 104 HA -0.08 0.17 0.98 -0.75 4.62 4.92 3howH1 PHE 104 HB2 -0.04 -0.03 0.20 -0.04 3.15 3.24 3howH1 PHE 104 HB3 -0.06 0.04 0.07 -0.04 3.06 3.07 3howH1 PHE 104 HD2 -0.07 -0.04 -0.16 -0.04 7.28 6.97 3howH1 PHE 104 HE2 -0.07 0.20 -0.18 -0.04 7.38 7.30 3howH1 PHE 104 HZ -0.05 0.20 -0.11 -0.04 7.32 7.32 3howH1 GLU 105 H -0.02 0.55 0.25 -0.55 8.60 8.82 3howH1 GLU 105 HA 0.05 0.10 0.53 -0.75 4.29 4.22 3howH1 GLU 105 HB2 0.22 0.01 0.05 -0.04 2.09 2.34 3howH1 GLU 105 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 3howH1 GLU 105 HG2 0.03 -0.09 -0.04 -0.04 2.34 2.20 3howH1 GLU 105 HG3 0.05 0.03 0.05 -0.04 2.34 2.43 3howH1 GLU 106 H 0.02 0.16 0.01 -0.55 8.60 8.24 3howH1 GLU 106 HA -0.00 0.15 0.64 -0.75 4.29 4.32 3howH1 GLU 106 HB2 0.01 0.00 0.07 -0.04 2.09 2.14 3howH1 GLU 106 HB3 0.01 -0.07 0.13 -0.04 1.99 2.01 3howH1 GLU 106 HG2 0.01 0.01 -0.03 -0.04 2.34 2.28 3howH1 GLU 106 HG3 0.02 0.11 -0.21 -0.04 2.34 2.22 3howH1 VAL 107 H -0.02 0.26 0.05 -0.55 8.24 7.99 3howH1 VAL 107 HA 0.00 -0.01 0.38 -0.75 4.13 3.75 3howH1 VAL 107 HB -0.02 0.14 0.24 -0.04 2.12 2.44 3howH1 VAL 107 HG13 -0.00 -0.02 0.10 -0.04 0.97 1.01 3howH1 VAL 107 HG23 -0.03 -0.02 0.01 -0.04 0.95 0.87 3howH1 SER 108 H 0.00 1.08 -0.15 -0.55 8.46 8.85 3howH1 SER 108 HA 0.00 0.04 0.25 -0.75 4.49 4.04 3howH1 SER 108 HB2 0.00 -0.11 0.15 -0.04 3.95 3.95 3howH1 SER 108 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 3howH1 LYS 109 H 0.00 0.13 0.10 -0.55 8.42 8.11 3howH1 LYS 109 HA 0.01 0.03 0.38 -0.75 4.32 3.99 3howH1 LYS 109 HB2 0.01 0.02 -0.05 -0.04 1.87 1.81 3howH1 LYS 109 HB3 0.01 0.17 0.30 -0.04 1.79 2.23 3howH1 LYS 109 HG2 0.01 0.05 -0.10 -0.04 1.46 1.39 3howH1 LYS 109 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 3howH1 LYS 109 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 3howH1 LYS 109 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 3howH1 LYS 109 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 3howH1 LYS 109 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 3howH1 ASP 110 H 0.01 0.17 0.31 -0.55 8.40 8.34 3howH1 ASP 110 HA 0.01 0.07 0.37 -0.75 4.63 4.32 3howH1 ASP 110 HB2 0.02 -0.01 0.16 -0.04 2.71 2.84 3howH1 ASP 110 HB3 0.01 0.05 -0.26 -0.04 2.70 2.46 3howH1 LEU 111 H -0.00 0.59 0.13 -0.55 8.37 8.54 3howH1 LEU 111 HA -0.01 0.40 1.03 -0.75 4.35 5.00 3howH1 LEU 111 HB2 -0.00 0.14 0.21 -0.04 1.64 1.95 3howH1 LEU 111 HB3 -0.02 -0.03 0.15 -0.04 1.64 1.70 3howH1 LEU 111 HG 0.01 -0.02 -0.01 -0.04 1.64 1.59 3howH1 LEU 111 HD13 0.01 -0.01 0.05 -0.04 0.93 0.93 3howH1 LEU 111 HD23 0.00 0.01 0.10 -0.04 0.89 0.97 3howH1 ILE 112 H -0.05 0.30 0.05 -0.55 8.25 8.00 3howH1 ILE 112 HA -0.04 0.05 0.54 -0.75 4.18 3.97 3howH1 ILE 112 HB -0.03 0.00 -0.04 -0.04 1.89 1.78 3howH1 ILE 112 HG12 -0.02 0.04 0.02 -0.04 1.49 1.49 3howH1 ILE 112 HG13 -0.00 0.04 0.13 -0.04 1.21 1.34 3howH1 ILE 112 HG23 -0.11 -0.03 -0.30 -0.04 0.93 0.45 3howH1 ILE 112 HD13 0.04 -0.02 -0.08 -0.04 0.88 0.79 3howH1 ALA 113 H -0.12 0.41 0.07 -0.55 8.40 8.21 3howH1 ALA 113 HA -0.27 0.19 0.74 -0.75 4.34 4.25 3howH1 ALA 113 HB3 -0.25 -0.01 0.01 -0.04 1.41 1.12 3howH1 VAL 114 H -0.47 0.18 0.15 -0.55 8.24 7.55 3howH1 VAL 114 HA -0.68 0.28 1.27 -0.75 4.13 4.25 3howH1 VAL 114 HB -1.26 0.13 0.01 -0.04 2.12 0.96 3howH1 VAL 114 HG13 -0.65 -0.01 -0.14 -0.04 0.97 0.13 3howH1 VAL 114 HG23 -0.60 -0.03 -0.08 -0.04 0.95 0.20 3howH1 TYR 115 H -0.53 0.68 0.41 -0.55 8.29 8.30 3howH1 TYR 115 HA -0.41 0.33 1.17 -0.75 4.56 4.90 3howH1 TYR 115 HB2 -1.20 -0.28 0.29 -0.04 3.06 1.83 3howH1 TYR 115 HB3 -1.11 0.03 0.12 -0.04 2.98 1.99 3howH1 TYR 115 HD2 -0.29 0.13 0.01 -0.04 7.15 6.96 3howH1 TYR 115 HE2 -0.12 -0.03 -0.07 -0.04 6.85 6.58 3howH1 TYR 116 H 0.01 0.68 0.43 -0.55 8.29 8.86 3howH1 TYR 116 HA -0.07 0.35 1.13 -0.75 4.56 5.22 3howH1 TYR 116 HB2 -0.05 -0.07 -0.02 -0.04 3.06 2.88 3howH1 TYR 116 HB3 -0.48 0.01 -0.18 -0.04 2.98 2.29 3howH1 TYR 116 HD2 -0.06 0.07 -0.28 -0.04 7.15 6.84 3howH1 TYR 116 HE2 0.00 0.04 -0.15 -0.04 6.85 6.70 3howH1 SER 117 H -0.03 0.73 0.40 -0.55 8.46 9.00 3howH1 SER 117 HA -0.02 0.30 1.01 -0.75 4.49 5.02 3howH1 SER 117 HB2 -0.16 0.00 -0.09 -0.04 3.95 3.67 3howH1 SER 117 HB3 -0.15 -0.00 0.09 -0.04 3.93 3.83 3howH1 PHE 118 H 0.11 1.05 0.07 -0.55 8.34 9.02 3howH1 PHE 118 HA -0.06 0.20 1.02 -0.75 4.62 5.03 3howH1 PHE 118 HB2 -0.01 -0.04 0.15 -0.04 3.15 3.21 3howH1 PHE 118 HB3 -0.03 0.04 -0.00 -0.04 3.06 3.03 3howH1 PHE 118 HD2 -0.01 0.07 -0.58 -0.04 7.28 6.72 3howH1 PHE 118 HE2 -0.07 0.05 -0.32 -0.04 7.38 7.00 3howH1 PHE 118 HZ -0.15 0.01 -0.24 -0.04 7.32 6.90 3howH1 GLY 119 H -0.08 0.20 -0.04 -0.55 8.43 7.96 3howH1 GLY 119 HA2 -0.07 0.02 0.30 -0.51 4.01 3.75 3howH1 GLY 119 HA3 -0.05 0.08 0.37 -0.51 4.01 3.90 3howH1 GLY 120 H -0.05 0.04 -0.35 -0.55 8.43 7.53 3howH1 GLY 120 HA2 -0.03 -0.02 0.28 -0.51 4.01 3.73 3howH1 GLY 120 HA3 -0.02 0.24 0.87 -0.51 4.01 4.59 3howH1 LEU 121 H 0.06 0.50 -0.25 -0.55 8.37 8.14 3howH1 LEU 121 HA 0.07 -0.01 0.47 -0.75 4.35 4.13 3howH1 LEU 121 HB2 0.19 0.05 0.10 -0.04 1.64 1.93 3howH1 LEU 121 HB3 0.10 0.02 -0.05 -0.04 1.64 1.67 3howH1 LEU 121 HG 0.03 0.11 0.03 -0.04 1.64 1.77 3howH1 LEU 121 HD13 0.04 -0.00 -0.10 -0.04 0.93 0.83 3howH1 LEU 121 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 3howH1 LEU 122 H 0.12 0.07 0.25 -0.55 8.37 8.27 3howH1 LEU 122 HA 0.20 0.32 1.09 -0.75 4.35 5.20 3howH1 LEU 122 HB2 0.14 -0.07 0.07 -0.04 1.64 1.74 3howH1 LEU 122 HB3 0.23 0.00 0.12 -0.04 1.64 1.95 3howH1 LEU 122 HG 0.07 0.19 0.06 -0.04 1.64 1.92 3howH1 LEU 122 HD13 0.11 -0.02 -0.01 -0.04 0.93 0.97 3howH1 LEU 122 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.80 3howH1 MET 123 H 0.21 0.46 0.44 -0.55 8.47 9.03 3howH1 MET 123 HA 0.09 0.29 0.80 -0.75 4.52 4.95 3howH1 MET 123 HB2 0.31 0.02 -0.07 -0.04 2.15 2.37 3howH1 MET 123 HB3 0.33 -0.07 0.04 -0.04 2.03 2.29 3howH1 MET 123 HG2 0.01 -0.04 -0.10 -0.04 2.63 2.45 3howH1 MET 123 HG3 0.04 0.05 0.07 -0.04 2.56 2.68 3howH1 MET 123 HE3 -0.00 0.00 -0.11 -0.04 2.10 1.94 3howH1 ARG 124 H -0.05 0.57 0.37 -0.55 8.46 8.80 3howH1 ARG 124 HA -0.45 0.25 0.99 -0.75 4.34 4.37 3howH1 ARG 124 HB2 -0.09 -0.03 -0.14 -0.04 1.90 1.60 3howH1 ARG 124 HB3 -0.11 -0.07 0.15 -0.04 1.80 1.72 3howH1 ARG 124 HG2 -1.06 0.02 -0.05 -0.04 1.67 0.54 3howH1 ARG 124 HG3 -0.19 -0.04 -0.07 -0.04 1.67 1.33 3howH1 ARG 124 HD2 -0.16 -0.09 -0.25 -0.04 3.22 2.68 3howH1 ARG 124 HD3 -0.33 0.22 -0.62 -0.04 3.22 2.45 3howH1 LEU 125 H -0.39 0.53 0.31 -0.55 8.37 8.27 3howH1 LEU 125 HA -0.14 0.31 0.97 -0.75 4.35 4.73 3howH1 LEU 125 HB2 -0.22 0.01 0.03 -0.04 1.64 1.42 3howH1 LEU 125 HB3 -0.33 -0.10 0.04 -0.04 1.64 1.21 3howH1 LEU 125 HG -0.22 -0.10 0.18 -0.04 1.64 1.45 3howH1 LEU 125 HD13 -0.05 0.04 0.02 -0.04 0.93 0.90 3howH1 LEU 125 HD23 -0.81 -0.02 -0.07 -0.04 0.89 -0.05 3howH1 GLU 126 H -0.10 0.31 0.30 -0.55 8.60 8.56 3howH1 GLU 126 HA -0.16 0.28 0.77 -0.75 4.29 4.42 3howH1 GLU 126 HB2 -0.09 0.01 -0.34 -0.04 2.09 1.63 3howH1 GLU 126 HB3 -0.02 -0.16 0.15 -0.04 1.99 1.92 3howH1 GLU 126 HG2 -0.04 0.01 0.05 -0.04 2.34 2.31 3howH1 GLU 126 HG3 -0.09 0.15 0.04 -0.04 2.34 2.39 3howH1 GLY 127 H -0.09 0.47 0.15 -0.55 8.43 8.41 3howH1 GLY 127 HA2 0.05 -0.01 0.22 -0.51 4.01 3.76 3howH1 GLY 127 HA3 -0.05 0.01 0.72 -0.51 4.01 4.18 3howH1 ASN 128 H -0.67 0.03 0.06 -0.55 8.53 7.40 3howH1 ASN 128 HA -0.22 -0.09 0.30 -0.75 4.76 4.00 3howH1 ASN 128 HB2 -0.03 0.26 0.91 -0.04 2.88 3.98 3howH1 ASN 128 HB3 0.05 -0.05 0.29 -0.04 2.79 3.04 3howH1 ASN 128 HD21 0.01 -0.10 0.05 -0.04 7.03 6.95 3howH1 ASN 128 HD22 0.01 0.53 0.33 -0.04 7.74 8.57 3howH1 TYR 129 H -0.47 -0.28 0.22 -0.55 8.29 7.22 3howH1 TYR 129 HA 0.03 0.17 0.56 -0.75 4.56 4.57 3howH1 TYR 129 HB2 0.05 0.03 0.13 -0.04 3.06 3.23 3howH1 TYR 129 HB3 0.04 0.17 0.10 -0.04 2.98 3.25 3howH1 TYR 129 HD2 0.08 0.15 -0.27 -0.04 7.15 7.07 3howH1 TYR 129 HE2 0.20 0.04 0.02 -0.04 6.85 7.06 3howH1 ARG 130 H -0.24 -0.13 0.12 -0.55 8.46 7.66 3howH1 ARG 130 HA 0.10 0.24 0.71 -0.75 4.34 4.64 3howH1 ARG 130 HB2 -0.10 0.07 0.20 -0.04 1.90 2.04 3howH1 ARG 130 HB3 0.05 -0.11 0.29 -0.04 1.80 1.98 3howH1 ARG 130 HG2 0.01 0.08 0.07 -0.04 1.67 1.79 3howH1 ARG 130 HG3 0.25 0.13 0.07 -0.04 1.67 2.07 3howH1 ARG 130 HD2 -0.47 0.11 0.01 -0.04 3.22 2.83 3howH1 ARG 130 HD3 -0.65 -0.43 0.13 -0.04 3.22 2.24 3howH1 ASN 131 H 0.05 0.29 -0.95 -0.55 8.53 7.38 3howH1 ASN 131 HA 0.01 0.14 0.36 -0.75 4.76 4.52 3howH1 ASN 131 HB2 0.04 0.02 -0.01 -0.04 2.88 2.89 3howH1 ASN 131 HB3 0.02 0.07 -0.03 -0.04 2.79 2.81 3howH1 ASN 131 HD21 0.03 0.12 -0.36 -0.04 7.03 6.78 3howH1 ASN 131 HD22 0.01 0.05 -0.14 -0.04 7.74 7.62 3howH1 LEU 132 H 0.05 0.12 -0.08 -0.55 8.37 7.92 3howH1 LEU 132 HA 0.03 0.21 0.59 -0.75 4.35 4.42 3howH1 LEU 132 HB2 0.04 -0.00 0.03 -0.04 1.64 1.68 3howH1 LEU 132 HB3 0.03 0.05 0.14 -0.04 1.64 1.82 3howH1 LEU 132 HG 0.03 -0.09 -0.08 -0.04 1.64 1.46 3howH1 LEU 132 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 3howH1 LEU 132 HD23 0.02 0.03 -0.05 -0.04 0.89 0.84 3howH1 ASN 133 H 0.05 -0.02 -0.98 -0.55 8.53 7.03 3howH1 ASN 133 HA 0.07 0.25 0.94 -0.75 4.76 5.28 3howH1 ASN 133 HB2 0.09 -0.29 0.23 -0.04 2.88 2.87 3howH1 ASN 133 HB3 0.12 0.16 0.18 -0.04 2.79 3.21 3howH1 ASN 133 HD21 0.08 -0.02 -0.04 -0.04 7.03 7.01 3howH1 ASN 133 HD22 0.08 0.06 0.09 -0.04 7.74 7.93 3howH1 ASN 134 H 0.07 0.09 0.13 -0.55 8.53 8.27 3howH1 ASN 134 HA 0.13 -0.00 0.33 -0.75 4.76 4.46 3howH1 ASN 134 HB2 0.00 -0.12 0.19 -0.04 2.88 2.92 3howH1 ASN 134 HB3 0.10 0.03 0.17 -0.04 2.79 3.05 3howH1 ASN 134 HD21 -0.11 0.02 -0.09 -0.04 7.03 6.81 3howH1 ASN 134 HD22 -0.16 -0.09 -0.02 -0.04 7.74 7.42 3howH1 LEU 135 H 0.11 0.29 0.41 -0.55 8.37 8.64 3howH1 LEU 135 HA 0.02 0.05 0.36 -0.75 4.35 4.03 3howH1 LEU 135 HB2 0.09 0.00 0.12 -0.04 1.64 1.82 3howH1 LEU 135 HB3 0.05 -0.18 0.09 -0.04 1.64 1.56 3howH1 LEU 135 HG 0.04 0.15 0.00 -0.04 1.64 1.80 3howH1 LEU 135 HD13 0.05 -0.01 0.04 -0.04 0.93 0.97 3howH1 LEU 135 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 3howH1 LYS 136 H -0.12 0.10 0.14 -0.55 8.42 7.98 3howH1 LYS 136 HA 0.37 0.18 0.50 -0.75 4.32 4.62 3howH1 LYS 136 HB2 -0.25 -0.05 0.05 -0.04 1.87 1.58 3howH1 LYS 136 HB3 -0.43 0.05 0.11 -0.04 1.79 1.49 3howH1 LYS 136 HG2 -2.66 0.04 -0.02 -0.04 1.46 -1.23 3howH1 LYS 136 HG3 -0.63 -0.03 0.05 -0.04 1.46 0.81 3howH1 LYS 136 HD2 -0.33 -0.02 0.02 -0.04 1.69 1.32 3howH1 LYS 136 HD3 -0.58 0.00 0.02 -0.04 1.68 1.08 3howH1 LYS 136 HE2 -0.42 0.01 0.00 -0.04 2.99 2.54 3howH1 LYS 136 HE3 -0.31 0.01 0.01 -0.04 2.99 2.65 3howH1 GLN 137 H 0.09 -0.08 -0.53 -0.55 8.47 7.40 3howH1 GLN 137 HA 0.08 0.01 0.32 -0.75 4.36 4.02 3howH1 GLN 137 HB2 0.10 -0.18 0.05 -0.04 2.15 2.09 3howH1 GLN 137 HB3 0.07 0.00 0.09 -0.04 2.02 2.14 3howH1 GLN 137 HG2 0.11 -0.12 -0.15 -0.04 2.40 2.20 3howH1 GLN 137 HG3 0.14 0.13 -0.21 -0.04 2.39 2.41 3howH1 GLN 137 HE21 0.07 0.04 -0.00 -0.04 6.97 7.03 3howH1 GLN 137 HE22 0.10 -0.00 -0.12 -0.04 7.69 7.63 3howH1 GLU 138 H 0.10 0.05 0.21 -0.55 8.60 8.41 3howH1 GLU 138 HA 0.12 -0.01 0.59 -0.75 4.29 4.23 3howH1 GLU 138 HB2 0.07 -0.05 0.19 -0.04 2.09 2.27 3howH1 GLU 138 HB3 0.11 0.01 0.02 -0.04 1.99 2.08 3howH1 GLU 138 HG2 0.04 -0.00 0.12 -0.04 2.34 2.46 3howH1 GLU 138 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35 3howH1 ASN 139 H 0.14 -0.15 -0.13 -0.55 8.53 7.84 3howH1 ASN 139 HA 0.20 0.05 0.29 -0.75 4.76 4.55 3howH1 ASN 139 HB2 0.11 -0.10 -0.04 -0.04 2.88 2.81 3howH1 ASN 139 HB3 0.11 -0.02 -0.04 -0.04 2.79 2.80 3howH1 ASN 139 HD21 0.08 0.07 0.04 -0.04 7.03 7.19 3howH1 ASN 139 HD22 0.08 -0.08 0.04 -0.04 7.74 7.73 3howH1 ALA 140 H 0.03 0.02 -0.01 -0.55 8.40 7.90 3howH1 ALA 140 HA 0.04 0.01 0.19 -0.75 4.34 3.82 3howH1 ALA 140 HB3 -0.26 0.05 0.03 -0.04 1.41 1.19 3howH1 TYR 141 H 0.20 0.55 0.20 -0.55 8.29 8.68 3howH1 TYR 141 HA -0.03 0.22 1.01 -0.75 4.56 5.00 3howH1 TYR 141 HB2 -0.11 0.12 0.18 -0.04 3.06 3.21 3howH1 TYR 141 HB3 -0.10 0.00 0.01 -0.04 2.98 2.86 3howH1 TYR 141 HD2 -0.18 -0.05 -0.06 -0.04 7.15 6.82 3howH1 TYR 141 HE2 -0.22 -0.01 -0.12 -0.04 6.85 6.46 3howH1 LEU 142 H 0.00 0.72 0.28 -0.55 8.37 8.82 3howH1 LEU 142 HA -0.06 0.26 0.91 -0.75 4.35 4.71 3howH1 LEU 142 HB2 -0.08 -0.01 -0.11 -0.04 1.64 1.40 3howH1 LEU 142 HB3 -0.41 -0.14 -0.01 -0.04 1.64 1.04 3howH1 LEU 142 HG -0.19 0.03 -0.02 -0.04 1.64 1.42 3howH1 LEU 142 HD13 0.06 0.03 0.01 -0.04 0.93 0.99 3howH1 LEU 142 HD23 -0.32 -0.02 -0.14 -0.04 0.89 0.36 3howH1 LEU 143 H -0.21 0.23 0.16 -0.55 8.37 8.00 3howH1 LEU 143 HA -0.29 0.41 1.07 -0.75 4.35 4.78 3howH1 LEU 143 HB2 -1.20 -0.11 -0.04 -0.04 1.64 0.24 3howH1 LEU 143 HB3 -1.35 0.01 -0.05 -0.04 1.64 0.21 3howH1 LEU 143 HG -0.22 0.10 -0.52 -0.04 1.64 0.96 3howH1 LEU 143 HD13 -0.18 -0.04 -0.24 -0.04 0.93 0.43 3howH1 LEU 143 HD23 -0.27 -0.01 -0.15 -0.04 0.89 0.42 3howH1 ILE 144 H -0.13 0.43 0.24 -0.55 8.25 8.24 3howH1 ILE 144 HA 0.04 0.42 0.95 -0.75 4.18 4.83 3howH1 ILE 144 HB -0.28 -0.01 -0.00 -0.04 1.89 1.56 3howH1 ILE 144 HG12 -0.17 0.10 -0.12 -0.04 1.49 1.26 3howH1 ILE 144 HG13 -0.30 -0.16 -0.85 -0.04 1.21 -0.14 3howH1 ILE 144 HG23 -0.03 0.02 -0.14 -0.04 0.93 0.74 3howH1 ILE 144 HD13 -0.46 -0.01 -0.19 -0.04 0.88 0.18 3howH1 ARG 145 H 0.18 0.28 0.27 -0.55 8.46 8.64 3howH1 ARG 145 HA 0.03 0.10 1.13 -0.75 4.34 4.84 3howH1 ARG 145 HB2 -0.04 0.04 0.08 -0.04 1.90 1.94 3howH1 ARG 145 HB3 -0.04 0.03 0.11 -0.04 1.80 1.86 3howH1 ARG 145 HG2 0.09 -0.05 0.10 -0.04 1.67 1.77 3howH1 ARG 145 HG3 -0.01 -0.01 0.00 -0.04 1.67 1.61 3howH1 ARG 145 HD2 -0.19 -0.01 -0.00 -0.04 3.22 2.98 3howH1 ARG 145 HD3 -0.63 0.27 0.09 -0.04 3.22 2.91 3howH1 ARG 146 H 0.05 0.19 0.09 -0.55 8.46 8.24 3howH1 ARG 146 HA 0.08 0.05 0.21 -0.75 4.34 3.92 3howH1 ARG 146 HB2 0.05 -0.01 -0.26 -0.04 1.90 1.65 3howH1 ARG 146 HB3 0.09 0.23 0.38 -0.04 1.80 2.46 3howH1 ARG 146 HG2 0.06 -0.01 0.09 -0.04 1.67 1.76 3howH1 ARG 146 HG3 0.04 -0.04 0.04 -0.04 1.67 1.67 3howH1 ARG 146 HD2 0.04 0.08 0.09 -0.04 3.22 3.39 3howH1 ARG 146 HD3 0.03 -0.04 0.03 -0.04 3.22 3.19