============================================================================= 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 -159.292 56.147 -37.769 -99.200 -91.000 PHE 9 1.000 -155.378 58.383 -41.664 -99.200 -91.000 TYR 19 0.840 -134.664 54.652 -34.927 -99.200 -91.000 PHE 46 1.000 -146.751 48.778 -46.162 -99.200 -91.000 TRP 67 1.040 -148.886 35.027 -31.771 -99.200 -91.000 TRP6 67 1.020 -147.051 33.957 -32.820 -99.200 -91.000 TYR 81 0.840 -156.723 45.767 -43.260 -99.200 -91.000 TYR 83 0.840 -146.596 47.391 -40.717 -99.200 -91.000 TYR 86 0.840 -152.108 43.021 -29.418 -99.200 -91.000 TYR 90 0.840 -148.010 55.997 -25.514 -99.200 -91.000 PHE 92 1.000 -157.361 56.990 -25.199 -99.200 -91.000 TYR 103 0.840 -149.968 61.137 -27.892 -99.200 -91.000 TYR 104 0.840 -154.021 52.936 -30.013 -99.200 -91.000 PHE 106 1.000 -149.137 50.020 -32.910 -99.200 -91.000 TYR 117 0.840 -163.526 61.665 -36.884 -99.200 -91.000 TYR 129 0.840 -154.907 42.011 -32.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hovH1 SER 2 HA -0.02 -0.16 0.04 -0.75 4.49 3.60 3hovH1 SER 2 HB2 -0.00 0.02 0.18 -0.04 3.95 4.11 3hovH1 SER 2 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.95 3hovH1 ASN 3 H 0.02 0.24 0.07 -0.55 8.53 8.31 3hovH1 ASN 3 HA 0.02 0.06 0.59 -0.75 4.76 4.67 3hovH1 ASN 3 HB2 0.03 0.01 -0.13 -0.04 2.88 2.74 3hovH1 ASN 3 HB3 0.03 0.10 -0.02 -0.04 2.79 2.86 3hovH1 ASN 3 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 3hovH1 ASN 3 HD22 0.02 -0.02 -0.19 -0.04 7.74 7.50 3hovH1 THR 4 H 0.03 0.12 0.10 -0.55 8.28 7.99 3hovH1 THR 4 HA 0.06 0.06 0.38 -0.75 4.39 4.14 3hovH1 THR 4 HB 0.05 0.04 -0.02 -0.04 4.32 4.35 3hovH1 THR 4 HG23 0.09 -0.09 0.04 -0.04 1.22 1.22 3hovH1 LEU 5 H 0.11 -0.06 0.22 -0.55 8.37 8.10 3hovH1 LEU 5 HA 0.11 0.26 0.81 -0.75 4.35 4.78 3hovH1 LEU 5 HB2 0.14 -0.14 0.02 -0.04 1.64 1.62 3hovH1 LEU 5 HB3 0.15 -0.03 -0.14 -0.04 1.64 1.58 3hovH1 LEU 5 HG 0.10 -0.05 -0.22 -0.04 1.64 1.43 3hovH1 LEU 5 HD13 0.14 0.02 -0.04 -0.04 0.93 1.00 3hovH1 LEU 5 HD23 0.09 0.10 0.04 -0.04 0.89 1.08 3hovH1 PHE 6 H 0.19 0.02 0.18 -0.55 8.34 8.17 3hovH1 PHE 6 HA 0.09 0.08 0.47 -0.75 4.62 4.50 3hovH1 PHE 6 HB2 0.08 0.13 -0.10 -0.04 3.15 3.22 3hovH1 PHE 6 HB3 0.05 -0.03 -0.20 -0.04 3.06 2.84 3hovH1 PHE 6 HD2 0.13 -0.02 -0.34 -0.04 7.28 7.00 3hovH1 PHE 6 HE2 0.37 -0.02 -0.14 -0.04 7.38 7.55 3hovH1 PHE 6 HZ 0.49 -0.00 -0.11 -0.04 7.32 7.66 3hovH1 ASP 7 H -0.70 0.27 0.16 -0.55 8.40 7.58 3hovH1 ASP 7 HA 0.10 0.45 0.85 -0.75 4.63 5.27 3hovH1 ASP 7 HB2 -0.01 -0.09 -0.27 -0.04 2.71 2.29 3hovH1 ASP 7 HB3 -0.10 -0.02 -0.02 -0.04 2.70 2.52 3hovH1 ASP 8 H 0.11 0.53 0.33 -0.55 8.40 8.82 3hovH1 ASP 8 HA -0.11 0.04 0.37 -0.75 4.63 4.17 3hovH1 ASP 8 HB2 -0.40 0.28 0.26 -0.04 2.71 2.81 3hovH1 ASP 8 HB3 0.01 -0.03 -0.19 -0.04 2.70 2.45 3hovH1 ILE 9 H -0.11 0.18 0.22 -0.55 8.25 7.99 3hovH1 ILE 9 HA 0.23 0.45 1.19 -0.75 4.18 5.30 3hovH1 ILE 9 HB -0.01 -0.05 0.13 -0.04 1.89 1.92 3hovH1 ILE 9 HG12 0.08 0.06 -0.15 -0.04 1.49 1.43 3hovH1 ILE 9 HG13 0.02 -0.15 -0.24 -0.04 1.21 0.80 3hovH1 ILE 9 HG23 0.08 0.04 -0.14 -0.04 0.93 0.87 3hovH1 ILE 9 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 3hovH1 PHE 10 H 0.44 0.47 0.32 -0.55 8.34 9.01 3hovH1 PHE 10 HA 0.05 0.28 0.97 -0.75 4.62 5.16 3hovH1 PHE 10 HB2 0.05 -0.04 -0.14 -0.04 3.15 2.97 3hovH1 PHE 10 HB3 0.05 -0.06 -0.27 -0.04 3.06 2.74 3hovH1 PHE 10 HD2 0.08 0.06 -0.39 -0.04 7.28 7.00 3hovH1 PHE 10 HE2 0.24 0.04 -0.31 -0.04 7.38 7.31 3hovH1 PHE 10 HZ 0.51 -0.02 -0.16 -0.04 7.32 7.61 3hovH1 GLN 11 H 0.19 0.35 0.25 -0.55 8.47 8.71 3hovH1 GLN 11 HA 0.10 0.68 1.13 -0.75 4.36 5.52 3hovH1 GLN 11 HB2 0.06 0.04 -0.07 -0.04 2.15 2.14 3hovH1 GLN 11 HB3 0.06 -0.04 0.11 -0.04 2.02 2.12 3hovH1 GLN 11 HG2 0.05 0.02 -0.23 -0.04 2.40 2.19 3hovH1 GLN 11 HG3 0.05 -0.07 0.09 -0.04 2.39 2.42 3hovH1 GLN 11 HE21 0.02 0.02 -0.10 -0.04 6.97 6.87 3hovH1 GLN 11 HE22 0.03 -0.03 -0.25 -0.04 7.69 7.41 3hovH1 VAL 12 H 0.07 0.22 0.16 -0.55 8.24 8.14 3hovH1 VAL 12 HA 0.05 0.06 0.26 -0.75 4.13 3.74 3hovH1 VAL 12 HB 0.03 -0.18 0.10 -0.04 2.12 2.04 3hovH1 VAL 12 HG13 0.02 0.02 -0.43 -0.04 0.97 0.54 3hovH1 VAL 12 HG23 0.04 0.04 -0.15 -0.04 0.95 0.85 3hovH1 SER 13 H 0.05 0.62 0.79 -0.55 8.46 9.37 3hovH1 SER 13 HA 0.03 0.02 0.58 -0.75 4.49 4.37 3hovH1 SER 13 HB2 0.04 -0.08 0.19 -0.04 3.95 4.06 3hovH1 SER 13 HB3 0.04 0.16 0.27 -0.04 3.93 4.36 3hovH1 GLU 14 H 0.03 0.35 0.22 -0.55 8.60 8.65 3hovH1 GLU 14 HA 0.02 0.08 0.52 -0.75 4.29 4.16 3hovH1 GLU 14 HB2 0.02 0.14 -0.07 -0.04 2.09 2.13 3hovH1 GLU 14 HB3 0.02 -0.06 -0.09 -0.04 1.99 1.83 3hovH1 GLU 14 HG2 0.02 0.07 -0.12 -0.04 2.34 2.27 3hovH1 GLU 14 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 3hovH1 VAL 15 H 0.01 0.24 0.18 -0.55 8.24 8.13 3hovH1 VAL 15 HA 0.02 0.17 0.87 -0.75 4.13 4.43 3hovH1 VAL 15 HB 0.00 -0.07 0.14 -0.04 2.12 2.15 3hovH1 VAL 15 HG13 0.01 0.04 -0.14 -0.04 0.97 0.83 3hovH1 VAL 15 HG23 -0.00 0.07 -0.34 -0.04 0.95 0.64 3hovH1 ASP 16 H 0.03 0.69 0.23 -0.55 8.40 8.81 3hovH1 ASP 16 HA 0.03 0.25 1.05 -0.75 4.63 5.21 3hovH1 ASP 16 HB2 0.02 0.02 -0.12 -0.04 2.71 2.59 3hovH1 ASP 16 HB3 0.04 0.07 0.12 -0.04 2.70 2.88 3hovH1 PRO 17 HA 0.12 0.28 0.89 -0.51 4.44 5.22 3hovH1 PRO 17 HB2 0.07 -0.03 0.15 -0.04 2.28 2.43 3hovH1 PRO 17 HB3 0.06 0.07 -0.02 -0.04 2.02 2.08 3hovH1 PRO 17 HG2 0.03 -0.03 0.11 -0.04 2.03 2.10 3hovH1 PRO 17 HG3 0.03 0.07 0.04 -0.04 2.03 2.12 3hovH1 PRO 17 HD2 0.02 0.11 0.17 -0.04 3.68 3.94 3hovH1 PRO 17 HD3 0.03 0.20 0.02 -0.04 3.65 3.86 3hovH1 GLY 18 H 0.05 0.19 -0.15 -0.55 8.43 7.97 3hovH1 GLY 18 HA2 -0.04 0.04 0.41 -0.51 4.01 3.91 3hovH1 GLY 18 HA3 -0.07 0.03 0.33 -0.51 4.01 3.80 3hovH1 ARG 19 H -0.04 0.25 0.34 -0.55 8.46 8.45 3hovH1 ARG 19 HA -0.05 -0.01 0.35 -0.75 4.34 3.88 3hovH1 ARG 19 HB2 -0.26 0.24 0.07 -0.04 1.90 1.90 3hovH1 ARG 19 HB3 -0.13 -0.03 0.24 -0.04 1.80 1.84 3hovH1 ARG 19 HG2 -0.08 -0.06 -0.11 -0.04 1.67 1.37 3hovH1 ARG 19 HG3 -0.09 0.01 -0.03 -0.04 1.67 1.52 3hovH1 ARG 19 HD2 -0.04 -0.00 0.06 -0.04 3.22 3.19 3hovH1 ARG 19 HD3 -0.04 0.00 0.07 -0.04 3.22 3.21 3hovH1 TYR 20 H 0.08 0.26 -0.25 -0.55 8.29 7.83 3hovH1 TYR 20 HA 0.01 0.13 0.78 -0.75 4.56 4.71 3hovH1 TYR 20 HB2 0.01 -0.08 -0.19 -0.04 3.06 2.76 3hovH1 TYR 20 HB3 0.01 -0.02 0.21 -0.04 2.98 3.14 3hovH1 TYR 20 HD2 0.01 -0.06 0.07 -0.04 7.15 7.13 3hovH1 TYR 20 HE2 0.01 -0.04 -0.00 -0.04 6.85 6.77 3hovH1 ASN 21 H 0.12 0.19 0.00 -0.55 8.53 8.30 3hovH1 ASN 21 HA 0.05 0.07 0.29 -0.75 4.76 4.41 3hovH1 ASN 21 HB2 0.05 -0.01 0.05 -0.04 2.88 2.93 3hovH1 ASN 21 HB3 0.03 0.05 0.03 -0.04 2.79 2.85 3hovH1 ASN 21 HD21 0.02 0.00 0.01 -0.04 7.03 7.03 3hovH1 ASN 21 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 3hovH1 LYS 22 H 0.03 -0.01 -0.42 -0.55 8.42 7.47 3hovH1 LYS 22 HA 0.01 0.26 0.83 -0.75 4.32 4.66 3hovH1 LYS 22 HB2 -0.03 -0.01 -0.05 -0.04 1.87 1.74 3hovH1 LYS 22 HB3 -0.01 -0.05 0.11 -0.04 1.79 1.79 3hovH1 LYS 22 HG2 0.01 0.23 -0.25 -0.04 1.46 1.41 3hovH1 LYS 22 HG3 0.01 -0.14 -0.46 -0.04 1.46 0.83 3hovH1 LYS 22 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 3hovH1 LYS 22 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 3hovH1 LYS 22 HE2 0.00 0.06 -0.06 -0.04 2.99 2.95 3hovH1 LYS 22 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.85 3hovH1 VAL 23 H 0.01 0.37 0.05 -0.55 8.24 8.13 3hovH1 VAL 23 HA 0.00 0.15 1.04 -0.75 4.13 4.56 3hovH1 VAL 23 HB -0.31 -0.04 -0.01 -0.04 2.12 1.71 3hovH1 VAL 23 HG13 -0.05 0.01 -0.20 -0.04 0.97 0.70 3hovH1 VAL 23 HG23 -0.09 -0.03 -0.28 -0.04 0.95 0.51 3hovH1 CYS 24 H 0.04 0.56 0.35 -0.55 8.50 8.90 3hovH1 CYS 24 HA 0.09 0.26 0.98 -0.75 4.58 5.15 3hovH1 CYS 24 HB2 0.03 -0.01 0.02 -0.04 2.97 2.98 3hovH1 CYS 24 HB3 0.04 -0.04 -0.17 -0.04 2.97 2.75 3hovH1 ARG 25 H 0.08 0.62 0.40 -0.55 8.46 9.01 3hovH1 ARG 25 HA 0.05 0.12 0.81 -0.75 4.34 4.56 3hovH1 ARG 25 HB2 0.09 -0.02 0.08 -0.04 1.90 2.00 3hovH1 ARG 25 HB3 0.06 -0.01 0.17 -0.04 1.80 1.98 3hovH1 ARG 25 HG2 0.04 0.02 -0.22 -0.04 1.67 1.47 3hovH1 ARG 25 HG3 0.05 -0.02 -0.13 -0.04 1.67 1.53 3hovH1 ARG 25 HD2 0.06 -0.00 -0.04 -0.04 3.22 3.20 3hovH1 ARG 25 HD3 0.05 -0.00 -0.09 -0.04 3.22 3.14 3hovH1 ILE 26 H 0.02 0.77 0.39 -0.55 8.25 8.88 3hovH1 ILE 26 HA 0.02 0.25 1.11 -0.75 4.18 4.81 3hovH1 ILE 26 HB 0.02 0.01 -0.16 -0.04 1.89 1.72 3hovH1 ILE 26 HG12 0.01 -0.11 -0.07 -0.04 1.49 1.28 3hovH1 ILE 26 HG13 0.01 0.16 0.06 -0.04 1.21 1.40 3hovH1 ILE 26 HG23 -0.02 0.10 -0.10 -0.04 0.93 0.87 3hovH1 ILE 26 HD13 0.01 -0.01 -0.23 -0.04 0.88 0.61 3hovH1 GLU 27 H 0.02 0.45 0.32 -0.55 8.60 8.84 3hovH1 GLU 27 HA 0.00 0.32 0.88 -0.75 4.29 4.75 3hovH1 GLU 27 HB2 0.03 -0.07 0.11 -0.04 2.09 2.11 3hovH1 GLU 27 HB3 0.03 0.00 0.10 -0.04 1.99 2.09 3hovH1 GLU 27 HG2 0.02 0.14 0.27 -0.04 2.34 2.72 3hovH1 GLU 27 HG3 0.02 0.07 -0.33 -0.04 2.34 2.07 3hovH1 ALA 28 H 0.04 0.45 0.27 -0.55 8.40 8.61 3hovH1 ALA 28 HA 0.09 0.12 0.97 -0.75 4.34 4.76 3hovH1 ALA 28 HB3 0.12 -0.05 -0.38 -0.04 1.41 1.05 3hovH1 ALA 29 H 0.13 0.32 0.31 -0.55 8.40 8.62 3hovH1 ALA 29 HA 0.19 0.24 1.00 -0.75 4.34 5.02 3hovH1 ALA 29 HB3 0.06 0.02 0.08 -0.04 1.41 1.53 3hovH1 SER 30 H -0.00 0.39 0.27 -0.55 8.46 8.58 3hovH1 SER 30 HA -0.55 0.13 0.62 -0.75 4.49 3.93 3hovH1 SER 30 HB2 -0.44 0.01 0.16 -0.04 3.95 3.63 3hovH1 SER 30 HB3 -0.11 0.29 0.30 -0.04 3.93 4.36 3hovH1 THR 31 H -0.22 0.58 0.30 -0.55 8.28 8.38 3hovH1 THR 31 HA -0.06 0.14 0.63 -0.75 4.39 4.35 3hovH1 THR 31 HB -0.07 -0.05 0.23 -0.04 4.32 4.39 3hovH1 THR 31 HG23 -0.03 -0.01 0.08 -0.04 1.22 1.22 3hovH1 THR 32 H -0.11 0.34 -0.96 -0.55 8.28 7.01 3hovH1 THR 32 HA -0.09 0.11 0.40 -0.75 4.39 4.05 3hovH1 THR 32 HB -0.19 -0.17 0.14 -0.04 4.32 4.06 3hovH1 THR 32 HG23 -0.15 0.01 0.06 -0.04 1.22 1.10 3hovH1 GLN 33 H -0.15 0.11 0.13 -0.55 8.47 8.02 3hovH1 GLN 33 HA -0.03 0.11 0.45 -0.75 4.36 4.14 3hovH1 GLN 33 HB2 -0.02 0.02 0.24 -0.04 2.15 2.36 3hovH1 GLN 33 HB3 0.11 -0.20 0.09 -0.04 2.02 1.99 3hovH1 GLN 33 HG2 0.16 0.01 0.04 -0.04 2.40 2.58 3hovH1 GLN 33 HG3 -0.01 0.07 0.07 -0.04 2.39 2.48 3hovH1 GLN 33 HE21 -0.75 0.05 0.04 -0.04 6.97 6.26 3hovH1 GLN 33 HE22 -1.48 -0.03 0.02 -0.04 7.69 6.17 3hovH1 ASP 34 H 0.01 0.19 0.18 -0.55 8.40 8.23 3hovH1 ASP 34 HA 0.01 0.21 0.67 -0.75 4.63 4.76 3hovH1 ASP 34 HB2 0.01 -0.03 0.16 -0.04 2.71 2.81 3hovH1 ASP 34 HB3 0.01 0.01 0.23 -0.04 2.70 2.91 3hovH1 GLN 35 H 0.06 -0.14 -0.84 -0.55 8.47 7.01 3hovH1 GLN 35 HA 0.05 0.23 0.77 -0.75 4.36 4.66 3hovH1 GLN 35 HB2 0.14 -0.07 -0.02 -0.04 2.15 2.16 3hovH1 GLN 35 HB3 0.06 0.07 0.06 -0.04 2.02 2.16 3hovH1 GLN 35 HG2 0.05 0.11 -0.12 -0.04 2.40 2.40 3hovH1 GLN 35 HG3 0.07 -0.19 -0.14 -0.04 2.39 2.09 3hovH1 GLN 35 HE21 0.07 0.05 -0.04 -0.04 6.97 7.00 3hovH1 GLN 35 HE22 0.05 0.02 -0.04 -0.04 7.69 7.68 3hovH1 CYS 36 H 0.11 -0.05 -0.05 -0.55 8.50 7.96 3hovH1 CYS 36 HA 0.16 0.17 0.26 -0.75 4.58 4.42 3hovH1 CYS 36 HB2 0.28 -0.13 0.21 -0.04 2.97 3.29 3hovH1 CYS 36 HB3 0.04 -0.01 0.28 -0.04 2.97 3.23 3hovH1 LYS 37 H 0.10 0.12 0.29 -0.55 8.42 8.37 3hovH1 LYS 37 HA 0.15 0.15 0.80 -0.75 4.32 4.67 3hovH1 LYS 37 HB2 0.04 -0.03 -0.01 -0.04 1.87 1.82 3hovH1 LYS 37 HB3 0.06 -0.00 0.05 -0.04 1.79 1.86 3hovH1 LYS 37 HG2 0.06 -0.01 -0.17 -0.04 1.46 1.30 3hovH1 LYS 37 HG3 0.05 0.25 -0.07 -0.04 1.46 1.66 3hovH1 LYS 37 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.61 3hovH1 LYS 37 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 3hovH1 LYS 37 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.93 3hovH1 LYS 37 HE3 0.02 0.06 0.01 -0.04 2.99 3.05 3hovH1 LEU 38 H 0.09 0.28 0.29 -0.55 8.37 8.49 3hovH1 LEU 38 HA -0.04 0.36 0.92 -0.75 4.35 4.84 3hovH1 LEU 38 HB2 -0.24 0.02 -0.21 -0.04 1.64 1.17 3hovH1 LEU 38 HB3 -0.15 -0.09 0.04 -0.04 1.64 1.40 3hovH1 LEU 38 HG -0.20 -0.03 -0.36 -0.04 1.64 1.02 3hovH1 LEU 38 HD13 -0.23 0.08 0.08 -0.04 0.93 0.83 3hovH1 LEU 38 HD23 -0.73 -0.02 -0.18 -0.04 0.89 -0.08 3hovH1 THR 39 H -0.06 0.63 0.40 -0.55 8.28 8.70 3hovH1 THR 39 HA -0.00 0.34 1.07 -0.75 4.39 5.04 3hovH1 THR 39 HB 0.03 -0.17 0.18 -0.04 4.32 4.31 3hovH1 THR 39 HG23 0.04 0.00 -0.03 -0.04 1.22 1.18 3hovH1 LEU 40 H -0.00 0.71 0.36 -0.55 8.37 8.89 3hovH1 LEU 40 HA 0.04 0.19 0.86 -0.75 4.35 4.69 3hovH1 LEU 40 HB2 -0.08 0.02 -0.18 -0.04 1.64 1.36 3hovH1 LEU 40 HB3 -0.08 -0.07 -0.08 -0.04 1.64 1.36 3hovH1 LEU 40 HG -0.07 0.21 -0.30 -0.04 1.64 1.44 3hovH1 LEU 40 HD13 0.08 0.01 0.07 -0.04 0.93 1.04 3hovH1 LEU 40 HD23 -0.24 -0.03 -0.15 -0.04 0.89 0.44 3hovH1 ASP 41 H 0.09 0.54 0.28 -0.55 8.40 8.76 3hovH1 ASP 41 HA 0.05 0.10 0.73 -0.75 4.63 4.76 3hovH1 ASP 41 HB2 0.11 -0.01 0.17 -0.04 2.71 2.93 3hovH1 ASP 41 HB3 0.05 0.01 0.00 -0.04 2.70 2.72 3hovH1 ILE 42 H 0.06 0.48 0.31 -0.55 8.25 8.55 3hovH1 ILE 42 HA 0.18 0.14 0.80 -0.75 4.18 4.54 3hovH1 ILE 42 HB 0.08 0.03 -0.04 -0.04 1.89 1.92 3hovH1 ILE 42 HG12 -0.23 0.01 -0.11 -0.04 1.49 1.11 3hovH1 ILE 42 HG13 -0.04 0.05 -0.82 -0.04 1.21 0.35 3hovH1 ILE 42 HG23 0.45 -0.03 -0.40 -0.04 0.93 0.91 3hovH1 ILE 42 HD13 0.01 -0.01 -0.21 -0.04 0.88 0.63 3hovH1 ASN 43 H 0.33 0.22 0.07 -0.55 8.53 8.60 3hovH1 ASN 43 HA 0.03 0.23 0.72 -0.75 4.76 4.99 3hovH1 ASN 43 HB2 -0.01 0.04 0.14 -0.04 2.88 3.02 3hovH1 ASN 43 HB3 -0.09 0.04 0.24 -0.04 2.79 2.93 3hovH1 ASN 43 HD21 -0.05 0.02 0.02 -0.04 7.03 6.98 3hovH1 ASN 43 HD22 -0.06 0.04 0.04 -0.04 7.74 7.72 3hovH1 VAL 44 H 0.04 0.30 0.17 -0.55 8.24 8.20 3hovH1 VAL 44 HA 0.04 0.38 0.18 -0.75 4.13 3.97 3hovH1 VAL 44 HB 0.01 0.02 -0.10 -0.04 2.12 2.01 3hovH1 VAL 44 HG13 -0.04 -0.01 0.08 -0.04 0.97 0.96 3hovH1 VAL 44 HG23 0.03 0.04 -0.01 -0.04 0.95 0.97 3hovH1 GLU 45 H 0.02 0.02 -0.97 -0.55 8.60 7.12 3hovH1 GLU 45 HA -0.00 0.21 0.85 -0.75 4.29 4.59 3hovH1 GLU 45 HB2 -0.00 0.02 -0.01 -0.04 2.09 2.06 3hovH1 GLU 45 HB3 -0.01 -0.02 0.00 -0.04 1.99 1.92 3hovH1 GLU 45 HG2 -0.00 0.00 -0.01 -0.04 2.34 2.29 3hovH1 GLU 45 HG3 -0.00 0.03 0.06 -0.04 2.34 2.39 3hovH1 LEU 46 H -0.01 0.16 0.03 -0.55 8.37 8.00 3hovH1 LEU 46 HA 0.00 0.18 0.78 -0.75 4.35 4.56 3hovH1 LEU 46 HB2 -0.16 0.03 0.12 -0.04 1.64 1.58 3hovH1 LEU 46 HB3 -0.09 0.02 0.22 -0.04 1.64 1.76 3hovH1 LEU 46 HG -0.06 -0.08 -0.00 -0.04 1.64 1.46 3hovH1 LEU 46 HD13 -0.10 -0.00 0.04 -0.04 0.93 0.82 3hovH1 LEU 46 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.77 3hovH1 PHE 47 H 0.07 -0.02 -0.65 -0.55 8.34 7.19 3hovH1 PHE 47 HA 0.04 0.06 0.26 -0.75 4.62 4.23 3hovH1 PHE 47 HB2 0.06 0.32 0.38 -0.04 3.15 3.87 3hovH1 PHE 47 HB3 0.21 -0.13 -0.05 -0.04 3.06 3.06 3hovH1 PHE 47 HD2 0.21 -0.06 -0.05 -0.04 7.28 7.34 3hovH1 PHE 47 HE2 0.03 -0.03 -0.13 -0.04 7.38 7.21 3hovH1 PHE 47 HZ 0.05 -0.13 -0.20 -0.04 7.32 7.00 3hovH1 PRO 48 HA -0.14 0.07 0.40 -0.51 4.44 4.25 3hovH1 PRO 48 HB2 -0.15 -0.01 -0.07 -0.04 2.28 2.00 3hovH1 PRO 48 HB3 -0.09 0.03 0.04 -0.04 2.02 1.96 3hovH1 PRO 48 HG2 -0.05 0.02 0.01 -0.04 2.03 1.97 3hovH1 PRO 48 HG3 -0.04 0.12 -0.04 -0.04 2.03 2.03 3hovH1 PRO 48 HD2 -0.12 0.12 0.08 -0.04 3.68 3.71 3hovH1 PRO 48 HD3 0.00 0.13 -0.01 -0.04 3.65 3.74 3hovH1 VAL 49 H -0.14 0.18 0.02 -0.55 8.24 7.75 3hovH1 VAL 49 HA -0.22 0.11 0.51 -0.75 4.13 3.78 3hovH1 VAL 49 HB -0.08 -0.06 -0.07 -0.04 2.12 1.87 3hovH1 VAL 49 HG13 -0.02 -0.03 -0.33 -0.04 0.97 0.55 3hovH1 VAL 49 HG23 -0.38 0.04 -0.39 -0.04 0.95 0.17 3hovH1 ALA 50 H -0.07 0.21 0.02 -0.55 8.40 8.01 3hovH1 ALA 50 HA -0.02 0.08 0.74 -0.75 4.34 4.39 3hovH1 ALA 50 HB3 -0.02 0.02 0.03 -0.04 1.41 1.39 3hovH1 ALA 51 H -0.00 0.06 0.09 -0.55 8.40 8.00 3hovH1 ALA 51 HA 0.01 -0.07 0.14 -0.75 4.34 3.67 3hovH1 ALA 51 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 3hovH1 GLN 52 H 0.03 0.55 0.20 -0.55 8.47 8.70 3hovH1 GLN 52 HA 0.03 -0.02 0.35 -0.75 4.36 3.97 3hovH1 GLN 52 HB2 0.01 0.30 0.37 -0.04 2.15 2.79 3hovH1 GLN 52 HB3 0.02 -0.06 0.12 -0.04 2.02 2.05 3hovH1 GLN 52 HG2 0.02 -0.05 -0.30 -0.04 2.40 2.03 3hovH1 GLN 52 HG3 0.01 -0.03 -0.06 -0.04 2.39 2.27 3hovH1 GLN 52 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 3hovH1 GLN 52 HE22 0.01 -0.01 0.00 -0.04 7.69 7.66 3hovH1 ASP 53 H 0.05 -0.03 0.24 -0.55 8.40 8.11 3hovH1 ASP 53 HA 0.04 0.19 0.70 -0.75 4.63 4.80 3hovH1 ASP 53 HB2 0.03 -0.04 -0.20 -0.04 2.71 2.46 3hovH1 ASP 53 HB3 0.06 -0.03 -0.18 -0.04 2.70 2.51 3hovH1 SER 54 H 0.06 0.20 0.11 -0.55 8.46 8.28 3hovH1 SER 54 HA 0.08 0.34 0.97 -0.75 4.49 5.13 3hovH1 SER 54 HB2 0.05 0.02 0.06 -0.04 3.95 4.04 3hovH1 SER 54 HB3 0.04 -0.01 0.04 -0.04 3.93 3.97 3hovH1 LEU 55 H 0.14 0.48 0.20 -0.55 8.37 8.65 3hovH1 LEU 55 HA 0.12 0.36 1.10 -0.75 4.35 5.17 3hovH1 LEU 55 HB2 0.11 -0.07 -0.05 -0.04 1.64 1.60 3hovH1 LEU 55 HB3 0.09 0.03 -0.12 -0.04 1.64 1.61 3hovH1 LEU 55 HG 0.14 -0.08 -0.44 -0.04 1.64 1.22 3hovH1 LEU 55 HD13 0.13 -0.00 -0.21 -0.04 0.93 0.81 3hovH1 LEU 55 HD23 0.30 0.07 -0.20 -0.04 0.89 1.01 3hovH1 THR 56 H 0.12 0.41 0.34 -0.55 8.28 8.59 3hovH1 THR 56 HA 0.18 0.24 1.14 -0.75 4.39 5.19 3hovH1 THR 56 HB 0.16 -0.10 0.21 -0.04 4.32 4.55 3hovH1 THR 56 HG23 0.12 0.01 -0.07 -0.04 1.22 1.24 3hovH1 VAL 57 H 0.31 0.57 0.38 -0.55 8.24 8.95 3hovH1 VAL 57 HA 0.02 0.39 0.96 -0.75 4.13 4.75 3hovH1 VAL 57 HB 0.52 -0.08 -0.01 -0.04 2.12 2.51 3hovH1 VAL 57 HG13 -0.08 0.01 -0.10 -0.04 0.97 0.76 3hovH1 VAL 57 HG23 -0.24 -0.00 -0.16 -0.04 0.95 0.51 3hovH1 THR 58 H -0.04 0.29 0.37 -0.55 8.28 8.35 3hovH1 THR 58 HA 0.23 0.34 0.82 -0.75 4.39 5.03 3hovH1 THR 58 HB -0.17 0.04 0.03 -0.04 4.32 4.18 3hovH1 THR 58 HG23 0.09 -0.13 0.16 -0.04 1.22 1.30 3hovH1 ILE 59 H 0.08 0.02 0.15 -0.55 8.25 7.94 3hovH1 ILE 59 HA -0.03 0.38 0.73 -0.75 4.18 4.50 3hovH1 ILE 59 HB 0.12 -0.24 0.04 -0.04 1.89 1.77 3hovH1 ILE 59 HG12 -0.19 0.13 0.03 -0.04 1.49 1.41 3hovH1 ILE 59 HG13 -0.04 -0.02 -0.68 -0.04 1.21 0.43 3hovH1 ILE 59 HG23 0.03 -0.08 -0.00 -0.04 0.93 0.84 3hovH1 ILE 59 HD13 -0.21 -0.01 -0.16 -0.04 0.88 0.46 3hovH1 ALA 60 H 0.09 0.02 0.13 -0.55 8.40 8.10 3hovH1 ALA 60 HA 0.08 0.12 0.43 -0.75 4.34 4.22 3hovH1 ALA 60 HB3 0.03 0.03 -0.04 -0.04 1.41 1.39 3hovH1 SER 61 H 0.07 0.32 0.10 -0.55 8.46 8.41 3hovH1 SER 61 HA 0.22 0.07 0.87 -0.75 4.49 4.90 3hovH1 SER 61 HB2 0.12 0.06 0.23 -0.04 3.95 4.31 3hovH1 SER 61 HB3 0.16 -0.03 -0.01 -0.04 3.93 4.00 3hovH1 SER 62 H -0.15 0.43 -0.09 -0.55 8.46 8.11 3hovH1 SER 62 HA -0.27 0.10 0.27 -0.75 4.49 3.83 3hovH1 SER 62 HB2 -0.03 0.46 0.22 -0.04 3.95 4.55 3hovH1 SER 62 HB3 -0.06 -0.11 -0.26 -0.04 3.93 3.45 3hovH1 LEU 63 H -0.19 0.17 0.15 -0.55 8.37 7.96 3hovH1 LEU 63 HA -0.18 0.17 0.56 -0.75 4.35 4.15 3hovH1 LEU 63 HB2 -0.20 0.07 0.01 -0.04 1.64 1.47 3hovH1 LEU 63 HB3 -0.14 -0.20 0.17 -0.04 1.64 1.43 3hovH1 LEU 63 HG -1.06 -0.02 -0.75 -0.04 1.64 -0.22 3hovH1 LEU 63 HD13 -0.17 0.02 -0.09 -0.04 0.93 0.65 3hovH1 LEU 63 HD23 -0.23 0.02 -0.03 -0.04 0.89 0.61 3hovH1 ASN 64 H -0.08 0.17 -0.02 -0.55 8.53 8.06 3hovH1 ASN 64 HA -0.04 0.16 0.69 -0.75 4.76 4.82 3hovH1 ASN 64 HB2 -0.03 0.08 0.08 -0.04 2.88 2.97 3hovH1 ASN 64 HB3 -0.04 0.05 -0.02 -0.04 2.79 2.74 3hovH1 ASN 64 HD21 -0.03 0.09 0.31 -0.04 7.03 7.36 3hovH1 ASN 64 HD22 -0.02 0.07 0.11 -0.04 7.74 7.85 3hovH1 THR 76 HA 0.12 -0.03 0.13 -0.75 4.39 3.85 3hovH1 THR 76 HB 0.20 -0.04 0.08 -0.04 4.32 4.52 3hovH1 THR 76 HG23 0.22 -0.00 0.00 -0.04 1.22 1.40 3hovH1 ARG 77 H 0.15 0.35 0.11 -0.55 8.46 8.52 3hovH1 ARG 77 HA 0.09 0.00 0.27 -0.75 4.34 3.95 3hovH1 ARG 77 HB2 0.06 0.40 0.13 -0.04 1.90 2.45 3hovH1 ARG 77 HB3 0.06 0.05 -0.12 -0.04 1.80 1.75 3hovH1 ARG 77 HG2 0.05 -0.22 0.16 -0.04 1.67 1.62 3hovH1 ARG 77 HG3 0.05 -0.00 0.15 -0.04 1.67 1.83 3hovH1 ARG 77 HD2 0.03 0.00 0.02 -0.04 3.22 3.23 3hovH1 ARG 77 HD3 0.03 -0.05 0.05 -0.04 3.22 3.21 3hovH1 SER 78 H 0.07 0.09 0.10 -0.55 8.46 8.18 3hovH1 SER 78 HA 0.13 -0.04 0.38 -0.75 4.49 4.21 3hovH1 SER 78 HB2 0.07 -0.04 0.14 -0.04 3.95 4.08 3hovH1 SER 78 HB3 0.06 -0.01 0.09 -0.04 3.93 4.03 3hovH1 TRP 79 H 0.33 0.01 0.22 -0.55 7.97 7.97 3hovH1 TRP 79 HA 0.05 0.09 0.55 -0.75 4.62 4.55 3hovH1 TRP 79 HB2 0.06 -0.00 0.14 -0.04 3.23 3.39 3hovH1 TRP 79 HB3 0.04 -0.06 0.08 -0.04 3.23 3.25 3hovH1 TRP 79 HD1 0.07 -0.02 0.05 -0.04 7.22 7.27 3hovH1 TRP 79 HE1 0.05 -0.03 0.01 -0.04 10.20 10.18 3hovH1 TRP 79 HE3 0.02 -0.06 -0.29 -0.04 7.59 7.22 3hovH1 TRP 79 HZ2 0.02 -0.04 -0.03 -0.04 7.44 7.35 3hovH1 TRP 79 HZ3 0.02 -0.07 -0.15 -0.04 7.13 6.89 3hovH1 TRP 79 HH2 0.01 -0.07 -0.06 -0.04 7.19 7.03 3hovH1 ARG 80 H -0.86 0.17 0.21 -0.55 8.46 7.43 3hovH1 ARG 80 HA -0.33 0.16 0.93 -0.75 4.34 4.35 3hovH1 ARG 80 HB2 -0.38 0.01 0.07 -0.04 1.90 1.57 3hovH1 ARG 80 HB3 -0.29 0.02 0.01 -0.04 1.80 1.49 3hovH1 ARG 80 HG2 -0.11 0.02 -0.17 -0.04 1.67 1.37 3hovH1 ARG 80 HG3 -0.13 0.06 -0.15 -0.04 1.67 1.40 3hovH1 ARG 80 HD2 -0.11 -0.01 -0.04 -0.04 3.22 3.02 3hovH1 ARG 80 HD3 -0.12 -0.01 -0.05 -0.04 3.22 3.00 3hovH1 PRO 81 HA -0.62 0.07 0.35 -0.51 4.44 3.74 3hovH1 PRO 81 HB2 -0.14 -0.04 -0.01 -0.04 2.28 2.04 3hovH1 PRO 81 HB3 -0.06 0.01 0.12 -0.04 2.02 2.05 3hovH1 PRO 81 HG2 -0.07 0.01 0.04 -0.04 2.03 1.98 3hovH1 PRO 81 HG3 -0.05 0.04 0.03 -0.04 2.03 2.02 3hovH1 PRO 81 HD2 -0.21 0.09 0.06 -0.04 3.68 3.59 3hovH1 PRO 81 HD3 -0.20 0.16 0.21 -0.04 3.65 3.77 3hovH1 PRO 82 HA -0.10 0.18 0.45 -0.51 4.44 4.46 3hovH1 PRO 82 HB2 -0.03 -0.05 0.12 -0.04 2.28 2.27 3hovH1 PRO 82 HB3 -0.01 0.11 0.12 -0.04 2.02 2.20 3hovH1 PRO 82 HG2 -0.05 -0.14 0.15 -0.04 2.03 1.95 3hovH1 PRO 82 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 3hovH1 PRO 82 HD2 -0.06 0.09 0.16 -0.04 3.68 3.84 3hovH1 PRO 82 HD3 -0.00 0.15 0.16 -0.04 3.65 3.92 3hovH1 GLN 83 H -0.06 0.17 0.05 -0.55 8.47 8.08 3hovH1 GLN 83 HA -0.05 0.02 0.34 -0.75 4.36 3.91 3hovH1 GLN 83 HB2 -0.09 -0.06 -0.22 -0.04 2.15 1.75 3hovH1 GLN 83 HB3 -0.11 0.41 -0.07 -0.04 2.02 2.21 3hovH1 GLN 83 HG2 -0.05 -0.01 0.04 -0.04 2.40 2.33 3hovH1 GLN 83 HG3 -0.05 -0.04 0.03 -0.04 2.39 2.28 3hovH1 GLN 83 HE21 -0.05 -0.00 -0.04 -0.04 6.97 6.83 3hovH1 GLN 83 HE22 -0.05 -0.02 -0.04 -0.04 7.69 7.55 3hovH1 ALA 84 H -0.08 0.08 -2.44 -0.55 8.40 5.42 3hovH1 ALA 84 HA -0.05 0.12 0.21 -0.75 4.34 3.87 3hovH1 ALA 84 HB3 -0.06 0.03 0.02 -0.04 1.41 1.36 3hovH1 GLY 85 H -0.03 0.01 -1.05 -0.55 8.43 6.81 3hovH1 GLY 85 HA2 -0.01 0.02 0.26 -0.51 4.01 3.77 3hovH1 GLY 85 HA3 -0.02 -0.00 0.18 -0.51 4.01 3.66 3hovH1 ASP 86 H -0.02 0.17 -0.64 -0.55 8.40 7.36 3hovH1 ASP 86 HA -0.01 0.17 0.75 -0.75 4.63 4.78 3hovH1 ASP 86 HB2 -0.01 -0.07 -0.10 -0.04 2.71 2.48 3hovH1 ASP 86 HB3 -0.02 -0.01 0.16 -0.04 2.70 2.78 3hovH1 ARG 87 H -0.02 0.46 0.06 -0.55 8.46 8.41 3hovH1 ARG 87 HA -0.03 0.05 0.59 -0.75 4.34 4.20 3hovH1 ARG 87 HB2 -0.04 -0.06 0.01 -0.04 1.90 1.77 3hovH1 ARG 87 HB3 -0.04 0.12 0.08 -0.04 1.80 1.93 3hovH1 ARG 87 HG2 -0.04 -0.07 0.12 -0.04 1.67 1.64 3hovH1 ARG 87 HG3 -0.04 0.13 -0.00 -0.04 1.67 1.72 3hovH1 ARG 87 HD2 -0.07 -0.06 -0.10 -0.04 3.22 2.95 3hovH1 ARG 87 HD3 -0.07 0.02 0.01 -0.04 3.22 3.14 3hovH1 SER 88 H -0.03 0.06 0.14 -0.55 8.46 8.10 3hovH1 SER 88 HA -0.02 0.02 0.41 -0.75 4.49 4.15 3hovH1 SER 88 HB2 -0.04 0.03 0.02 -0.04 3.95 3.92 3hovH1 SER 88 HB3 -0.03 -0.06 0.17 -0.04 3.93 3.98 3hovH1 LEU 89 H -0.02 0.06 0.09 -0.55 8.37 7.96 3hovH1 LEU 89 HA -0.02 0.11 0.54 -0.75 4.35 4.23 3hovH1 LEU 89 HB2 0.01 -0.15 0.13 -0.04 1.64 1.59 3hovH1 LEU 89 HB3 -0.00 0.21 0.12 -0.04 1.64 1.93 3hovH1 LEU 89 HG -0.01 0.02 -0.24 -0.04 1.64 1.37 3hovH1 LEU 89 HD13 0.00 -0.03 0.04 -0.04 0.93 0.90 3hovH1 LEU 89 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 3hovH1 ALA 90 H -0.03 0.44 0.15 -0.55 8.40 8.41 3hovH1 ALA 90 HA 0.04 0.05 0.36 -0.75 4.34 4.04 3hovH1 ALA 90 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 3hovH1 ASP 91 H 0.04 -0.10 -2.06 -0.55 8.40 5.73 3hovH1 ASP 91 HA 0.11 0.05 0.24 -0.75 4.63 4.28 3hovH1 ASP 91 HB2 0.05 0.01 0.12 -0.04 2.71 2.86 3hovH1 ASP 91 HB3 0.04 -0.04 0.02 -0.04 2.70 2.67 3hovH1 ASP 92 H 0.12 0.15 -0.77 -0.55 8.40 7.36 3hovH1 ASP 92 HA -0.03 0.11 0.39 -0.75 4.63 4.33 3hovH1 ASP 92 HB2 -0.16 0.00 0.07 -0.04 2.71 2.58 3hovH1 ASP 92 HB3 -0.22 -0.03 0.18 -0.04 2.70 2.60 3hovH1 TYR 93 H 0.17 0.85 -0.32 -0.55 8.29 8.44 3hovH1 TYR 93 HA -0.03 0.07 0.66 -0.75 4.56 4.50 3hovH1 TYR 93 HB2 -0.04 -0.03 -0.14 -0.04 3.06 2.81 3hovH1 TYR 93 HB3 -0.07 0.12 -0.16 -0.04 2.98 2.82 3hovH1 TYR 93 HD2 -0.02 -0.07 -0.41 -0.04 7.15 6.60 3hovH1 TYR 93 HE2 -0.00 0.03 -0.15 -0.04 6.85 6.68 3hovH1 ASP 94 H 0.04 0.64 0.34 -0.55 8.40 8.87 3hovH1 ASP 94 HA 0.01 0.22 1.00 -0.75 4.63 5.11 3hovH1 ASP 94 HB2 -0.16 0.04 0.18 -0.04 2.71 2.73 3hovH1 ASP 94 HB3 0.04 0.02 0.23 -0.04 2.70 2.94 3hovH1 TYR 95 H 0.03 0.08 -0.15 -0.55 8.29 7.70 3hovH1 TYR 95 HA -0.13 0.04 0.43 -0.75 4.56 4.15 3hovH1 TYR 95 HB2 -0.63 0.40 0.11 -0.04 3.06 2.90 3hovH1 TYR 95 HB3 -0.49 -0.11 -0.03 -0.04 2.98 2.31 3hovH1 TYR 95 HD2 -0.05 0.08 -0.32 -0.04 7.15 6.83 3hovH1 TYR 95 HE2 -0.01 -0.03 -0.12 -0.04 6.85 6.65 3hovH1 VAL 96 H 0.07 0.22 0.10 -0.55 8.24 8.09 3hovH1 VAL 96 HA -0.03 0.40 1.10 -0.75 4.13 4.85 3hovH1 VAL 96 HB 0.05 -0.05 0.11 -0.04 2.12 2.18 3hovH1 VAL 96 HG13 0.05 0.03 -0.15 -0.04 0.97 0.87 3hovH1 VAL 96 HG23 -0.04 -0.05 -0.22 -0.04 0.95 0.60 3hovH1 MET 97 H -0.14 0.34 0.19 -0.55 8.47 8.32 3hovH1 MET 97 HA -0.01 0.20 0.93 -0.75 4.52 4.89 3hovH1 MET 97 HB2 -0.77 -0.02 0.02 -0.04 2.15 1.34 3hovH1 MET 97 HB3 -0.44 -0.00 0.08 -0.04 2.03 1.62 3hovH1 MET 97 HG2 0.08 0.04 -0.02 -0.04 2.63 2.69 3hovH1 MET 97 HG3 0.51 -0.05 -0.19 -0.04 2.56 2.78 3hovH1 MET 97 HE3 -0.59 0.02 -0.07 -0.04 2.10 1.42 3hovH1 TYR 98 H 0.13 0.28 0.19 -0.55 8.29 8.35 3hovH1 TYR 98 HA -0.07 0.24 0.83 -0.75 4.56 4.81 3hovH1 TYR 98 HB2 -0.30 0.03 -0.15 -0.04 3.06 2.59 3hovH1 TYR 98 HB3 -0.12 -0.05 0.07 -0.04 2.98 2.84 3hovH1 TYR 98 HD2 -0.22 0.07 -0.06 -0.04 7.15 6.90 3hovH1 TYR 98 HE2 -0.08 -0.09 -0.07 -0.04 6.85 6.57 3hovH1 GLY 99 H 0.33 0.49 0.12 -0.55 8.43 8.82 3hovH1 GLY 99 HA2 -0.11 -0.01 0.72 -0.51 4.01 4.10 3hovH1 GLY 99 HA3 -0.21 -0.00 0.29 -0.51 4.01 3.58 3hovH1 THR 100 H -0.17 0.46 0.41 -0.55 8.28 8.44 3hovH1 THR 100 HA 0.04 0.60 1.04 -0.75 4.39 5.32 3hovH1 THR 100 HB -0.06 -0.13 0.05 -0.04 4.32 4.15 3hovH1 THR 100 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.19 3hovH1 ALA 101 H -0.05 0.41 0.20 -0.55 8.40 8.41 3hovH1 ALA 101 HA -0.79 0.22 1.05 -0.75 4.34 4.07 3hovH1 ALA 101 HB3 -0.54 0.03 0.03 -0.04 1.41 0.90 3hovH1 TYR 102 H -0.33 0.32 0.25 -0.55 8.29 7.99 3hovH1 TYR 102 HA -0.03 0.28 1.12 -0.75 4.56 5.18 3hovH1 TYR 102 HB2 -0.05 -0.02 -0.00 -0.04 3.06 2.95 3hovH1 TYR 102 HB3 -0.08 0.01 -0.04 -0.04 2.98 2.83 3hovH1 TYR 102 HD2 -0.12 0.04 -0.09 -0.04 7.15 6.95 3hovH1 TYR 102 HE2 -0.19 -0.00 -0.26 -0.04 6.85 6.35 3hovH1 LYS 103 H -0.39 0.11 0.26 -0.55 8.42 7.84 3hovH1 LYS 103 HA 0.20 0.36 1.22 -0.75 4.32 5.35 3hovH1 LYS 103 HB2 0.12 0.01 -0.08 -0.04 1.87 1.88 3hovH1 LYS 103 HB3 0.27 -0.05 0.03 -0.04 1.79 2.01 3hovH1 LYS 103 HG2 0.16 -0.08 -0.07 -0.04 1.46 1.43 3hovH1 LYS 103 HG3 0.11 0.08 0.05 -0.04 1.46 1.66 3hovH1 LYS 103 HD2 0.06 0.01 -0.04 -0.04 1.69 1.68 3hovH1 LYS 103 HD3 0.17 -0.05 -0.08 -0.04 1.68 1.67 3hovH1 LYS 103 HE2 0.09 0.04 -0.15 -0.04 2.99 2.93 3hovH1 LYS 103 HE3 0.06 0.03 -0.03 -0.04 2.99 3.01 3hovH1 PHE 104 H 0.30 0.21 0.07 -0.55 8.34 8.37 3hovH1 PHE 104 HA -0.11 0.24 0.97 -0.75 4.62 4.97 3hovH1 PHE 104 HB2 -0.04 -0.03 0.17 -0.04 3.15 3.21 3hovH1 PHE 104 HB3 -0.05 0.02 0.09 -0.04 3.06 3.07 3hovH1 PHE 104 HD2 -0.07 -0.10 -0.29 -0.04 7.28 6.79 3hovH1 PHE 104 HE2 -0.11 0.22 -0.17 -0.04 7.38 7.28 3hovH1 PHE 104 HZ -0.08 0.29 -0.31 -0.04 7.32 7.17 3hovH1 GLU 105 H -0.09 0.30 0.06 -0.55 8.60 8.33 3hovH1 GLU 105 HA 0.06 0.04 0.49 -0.75 4.29 4.12 3hovH1 GLU 105 HB2 0.23 -0.02 0.03 -0.04 2.09 2.29 3hovH1 GLU 105 HB3 -0.08 0.03 0.07 -0.04 1.99 1.97 3hovH1 GLU 105 HG2 0.02 -0.03 -0.26 -0.04 2.34 2.03 3hovH1 GLU 105 HG3 0.07 -0.01 0.01 -0.04 2.34 2.36 3hovH1 GLU 106 H 0.02 0.17 0.12 -0.55 8.60 8.37 3hovH1 GLU 106 HA -0.01 0.19 0.92 -0.75 4.29 4.63 3hovH1 GLU 106 HB2 0.02 -0.01 0.22 -0.04 2.09 2.27 3hovH1 GLU 106 HB3 0.01 -0.04 0.07 -0.04 1.99 1.98 3hovH1 GLU 106 HG2 0.02 0.05 -0.09 -0.04 2.34 2.27 3hovH1 GLU 106 HG3 0.03 0.08 -0.08 -0.04 2.34 2.32 3hovH1 VAL 107 H -0.03 0.29 0.08 -0.55 8.24 8.03 3hovH1 VAL 107 HA -0.00 -0.03 0.37 -0.75 4.13 3.72 3hovH1 VAL 107 HB -0.02 0.15 0.22 -0.04 2.12 2.42 3hovH1 VAL 107 HG13 -0.00 -0.02 0.08 -0.04 0.97 0.98 3hovH1 VAL 107 HG23 -0.05 -0.03 -0.07 -0.04 0.95 0.76 3hovH1 SER 108 H 0.00 0.98 -0.51 -0.55 8.46 8.38 3hovH1 SER 108 HA 0.00 0.03 0.21 -0.75 4.49 3.97 3hovH1 SER 108 HB2 0.00 -0.10 0.15 -0.04 3.95 3.96 3hovH1 SER 108 HB3 0.01 0.02 0.09 -0.04 3.93 4.00 3hovH1 LYS 109 H 0.00 0.12 0.11 -0.55 8.42 8.10 3hovH1 LYS 109 HA 0.00 0.02 0.38 -0.75 4.32 3.97 3hovH1 LYS 109 HB2 0.00 0.02 -0.14 -0.04 1.87 1.71 3hovH1 LYS 109 HB3 0.00 0.01 0.38 -0.04 1.79 2.15 3hovH1 LYS 109 HG2 0.01 0.02 -0.01 -0.04 1.46 1.43 3hovH1 LYS 109 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 3hovH1 LYS 109 HD2 0.01 0.03 0.01 -0.04 1.69 1.69 3hovH1 LYS 109 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 3hovH1 LYS 109 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 3hovH1 LYS 109 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 3hovH1 ASP 110 H -0.00 0.17 0.30 -0.55 8.40 8.33 3hovH1 ASP 110 HA -0.00 0.07 0.36 -0.75 4.63 4.31 3hovH1 ASP 110 HB2 0.00 -0.01 0.19 -0.04 2.71 2.85 3hovH1 ASP 110 HB3 0.00 0.10 -0.05 -0.04 2.70 2.71 3hovH1 LEU 111 H -0.01 0.63 0.13 -0.55 8.37 8.57 3hovH1 LEU 111 HA -0.04 0.39 0.98 -0.75 4.35 4.93 3hovH1 LEU 111 HB2 -0.01 0.23 0.25 -0.04 1.64 2.08 3hovH1 LEU 111 HB3 -0.02 -0.06 0.13 -0.04 1.64 1.65 3hovH1 LEU 111 HG 0.00 -0.05 0.01 -0.04 1.64 1.56 3hovH1 LEU 111 HD13 0.01 -0.00 0.07 -0.04 0.93 0.96 3hovH1 LEU 111 HD23 -0.00 0.02 0.14 -0.04 0.89 1.00 3hovH1 ILE 112 H -0.08 0.30 0.07 -0.55 8.25 7.98 3hovH1 ILE 112 HA -0.06 0.09 0.82 -0.75 4.18 4.29 3hovH1 ILE 112 HB -0.04 -0.00 -0.08 -0.04 1.89 1.72 3hovH1 ILE 112 HG12 0.02 -0.04 -0.14 -0.04 1.49 1.30 3hovH1 ILE 112 HG13 -0.07 0.09 -0.06 -0.04 1.21 1.12 3hovH1 ILE 112 HG23 -0.10 -0.02 -0.29 -0.04 0.93 0.48 3hovH1 ILE 112 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 3hovH1 ALA 113 H -0.15 0.70 0.27 -0.55 8.40 8.68 3hovH1 ALA 113 HA -0.24 0.32 1.01 -0.75 4.34 4.67 3hovH1 ALA 113 HB3 -0.28 -0.05 0.04 -0.04 1.41 1.07 3hovH1 VAL 114 H -0.38 0.22 0.24 -0.55 8.24 7.77 3hovH1 VAL 114 HA -0.75 0.31 1.26 -0.75 4.13 4.20 3hovH1 VAL 114 HB -0.81 0.09 -0.01 -0.04 2.12 1.35 3hovH1 VAL 114 HG13 -1.00 -0.00 -0.15 -0.04 0.97 -0.22 3hovH1 VAL 114 HG23 -0.17 -0.02 -0.04 -0.04 0.95 0.68 3hovH1 TYR 115 H -0.56 0.56 0.41 -0.55 8.29 8.15 3hovH1 TYR 115 HA -0.33 0.46 1.25 -0.75 4.56 5.19 3hovH1 TYR 115 HB2 -0.99 -0.30 0.32 -0.04 3.06 2.05 3hovH1 TYR 115 HB3 -1.09 0.02 0.12 -0.04 2.98 1.99 3hovH1 TYR 115 HD2 -0.22 0.04 0.01 -0.04 7.15 6.94 3hovH1 TYR 115 HE2 -0.07 -0.03 -0.07 -0.04 6.85 6.63 3hovH1 TYR 116 H -0.04 0.57 0.39 -0.55 8.29 8.66 3hovH1 TYR 116 HA -0.20 0.37 1.21 -0.75 4.56 5.19 3hovH1 TYR 116 HB2 -0.20 -0.06 -0.03 -0.04 3.06 2.72 3hovH1 TYR 116 HB3 -0.71 0.01 -0.20 -0.04 2.98 2.04 3hovH1 TYR 116 HD2 -0.18 -0.03 -0.42 -0.04 7.15 6.47 3hovH1 TYR 116 HE2 -0.07 0.11 -0.15 -0.04 6.85 6.70 3hovH1 SER 117 H -0.09 0.78 0.39 -0.55 8.46 8.99 3hovH1 SER 117 HA -0.11 0.30 1.05 -0.75 4.49 4.97 3hovH1 SER 117 HB2 0.04 0.00 -0.07 -0.04 3.95 3.88 3hovH1 SER 117 HB3 -0.07 0.02 0.12 -0.04 3.93 3.96 3hovH1 PHE 118 H -0.04 1.20 0.18 -0.55 8.34 9.13 3hovH1 PHE 118 HA -0.02 0.22 0.97 -0.75 4.62 5.03 3hovH1 PHE 118 HB2 0.02 -0.05 0.21 -0.04 3.15 3.29 3hovH1 PHE 118 HB3 0.01 0.03 0.08 -0.04 3.06 3.15 3hovH1 PHE 118 HD2 0.02 0.02 -0.73 -0.04 7.28 6.55 3hovH1 PHE 118 HE2 -0.03 0.10 -0.23 -0.04 7.38 7.17 3hovH1 PHE 118 HZ -0.21 0.01 -0.22 -0.04 7.32 6.87 3hovH1 GLY 119 H -0.05 0.24 -0.10 -0.55 8.43 7.97 3hovH1 GLY 119 HA2 -0.05 0.02 0.28 -0.51 4.01 3.75 3hovH1 GLY 119 HA3 -0.02 0.08 0.36 -0.51 4.01 3.92 3hovH1 GLY 120 H -0.03 0.04 -0.43 -0.55 8.43 7.47 3hovH1 GLY 120 HA2 -0.03 -0.02 0.27 -0.51 4.01 3.72 3hovH1 GLY 120 HA3 -0.02 0.26 0.90 -0.51 4.01 4.64 3hovH1 LEU 121 H 0.07 0.52 -0.25 -0.55 8.37 8.17 3hovH1 LEU 121 HA 0.07 0.01 0.54 -0.75 4.35 4.21 3hovH1 LEU 121 HB2 0.27 0.02 0.16 -0.04 1.64 2.05 3hovH1 LEU 121 HB3 0.17 0.06 0.01 -0.04 1.64 1.84 3hovH1 LEU 121 HG 0.05 0.09 -0.01 -0.04 1.64 1.73 3hovH1 LEU 121 HD13 0.09 0.01 -0.10 -0.04 0.93 0.89 3hovH1 LEU 121 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.66 3hovH1 LEU 122 H 0.09 0.08 0.24 -0.55 8.37 8.24 3hovH1 LEU 122 HA 0.08 0.26 0.94 -0.75 4.35 4.88 3hovH1 LEU 122 HB2 0.10 -0.05 0.03 -0.04 1.64 1.68 3hovH1 LEU 122 HB3 0.15 -0.04 0.16 -0.04 1.64 1.87 3hovH1 LEU 122 HG 0.05 0.13 0.09 -0.04 1.64 1.87 3hovH1 LEU 122 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.93 3hovH1 LEU 122 HD23 0.05 -0.03 -0.13 -0.04 0.89 0.74 3hovH1 MET 123 H 0.11 0.20 0.33 -0.55 8.47 8.56 3hovH1 MET 123 HA 0.07 0.10 0.54 -0.75 4.52 4.49 3hovH1 MET 123 HB2 0.22 0.08 0.08 -0.04 2.15 2.49 3hovH1 MET 123 HB3 0.14 -0.06 0.00 -0.04 2.03 2.07 3hovH1 MET 123 HG2 -0.02 -0.01 -0.20 -0.04 2.63 2.36 3hovH1 MET 123 HG3 -0.02 0.13 0.20 -0.04 2.56 2.83 3hovH1 MET 123 HE3 -0.14 -0.00 -0.09 -0.04 2.10 1.83 3hovH1 ARG 124 H -0.00 0.61 0.43 -0.55 8.46 8.94 3hovH1 ARG 124 HA -0.18 0.38 1.17 -0.75 4.34 4.96 3hovH1 ARG 124 HB2 0.15 -0.04 -0.07 -0.04 1.90 1.90 3hovH1 ARG 124 HB3 0.00 -0.07 0.08 -0.04 1.80 1.77 3hovH1 ARG 124 HG2 -0.23 0.11 -0.23 -0.04 1.67 1.27 3hovH1 ARG 124 HG3 -0.67 0.01 -0.03 -0.04 1.67 0.94 3hovH1 ARG 124 HD2 0.15 -0.03 -0.08 -0.04 3.22 3.22 3hovH1 ARG 124 HD3 -0.00 -0.04 -0.14 -0.04 3.22 2.99 3hovH1 LEU 125 H -0.28 0.48 0.39 -0.55 8.37 8.41 3hovH1 LEU 125 HA -0.09 0.34 1.05 -0.75 4.35 4.90 3hovH1 LEU 125 HB2 -0.21 0.01 -0.04 -0.04 1.64 1.36 3hovH1 LEU 125 HB3 -0.21 -0.10 0.08 -0.04 1.64 1.37 3hovH1 LEU 125 HG -0.09 0.05 0.14 -0.04 1.64 1.70 3hovH1 LEU 125 HD13 -0.20 0.05 0.05 -0.04 0.93 0.78 3hovH1 LEU 125 HD23 -0.73 -0.02 -0.07 -0.04 0.89 0.03 3hovH1 GLU 126 H 0.02 0.36 0.36 -0.55 8.60 8.80 3hovH1 GLU 126 HA -0.10 0.44 0.91 -0.75 4.29 4.79 3hovH1 GLU 126 HB2 0.02 -0.28 0.20 -0.04 2.09 1.98 3hovH1 GLU 126 HB3 -0.01 0.09 0.17 -0.04 1.99 2.20 3hovH1 GLU 126 HG2 -0.10 0.09 -0.00 -0.04 2.34 2.29 3hovH1 GLU 126 HG3 -0.06 -0.05 -0.29 -0.04 2.34 1.89 3hovH1 GLY 127 H -0.06 0.32 0.16 -0.55 8.43 8.30 3hovH1 GLY 127 HA2 0.00 -0.04 0.19 -0.51 4.01 3.66 3hovH1 GLY 127 HA3 -0.15 0.06 0.88 -0.51 4.01 4.29 3hovH1 ASN 128 H -1.34 -0.01 0.12 -0.55 8.53 6.75 3hovH1 ASN 128 HA -0.29 -0.02 0.26 -0.75 4.76 3.96 3hovH1 ASN 128 HB2 -0.13 0.30 0.99 -0.04 2.88 4.00 3hovH1 ASN 128 HB3 -0.11 -0.07 0.16 -0.04 2.79 2.73 3hovH1 ASN 128 HD21 -0.01 -0.11 0.09 -0.04 7.03 6.95 3hovH1 ASN 128 HD22 -0.02 0.41 0.32 -0.04 7.74 8.41 3hovH1 TYR 129 H -0.61 -0.13 0.23 -0.55 8.29 7.23 3hovH1 TYR 129 HA 0.03 0.28 0.89 -0.75 4.56 5.01 3hovH1 TYR 129 HB2 0.02 0.04 0.02 -0.04 3.06 3.09 3hovH1 TYR 129 HB3 0.01 0.10 0.11 -0.04 2.98 3.16 3hovH1 TYR 129 HD2 0.03 0.12 -0.09 -0.04 7.15 7.17 3hovH1 TYR 129 HE2 0.10 0.08 0.02 -0.04 6.85 7.01 3hovH1 ARG 130 H -0.01 -0.08 0.14 -0.55 8.46 7.96 3hovH1 ARG 130 HA 0.15 0.20 0.61 -0.75 4.34 4.55 3hovH1 ARG 130 HB2 0.11 0.07 0.18 -0.04 1.90 2.22 3hovH1 ARG 130 HB3 0.17 -0.39 0.34 -0.04 1.80 1.88 3hovH1 ARG 130 HG2 0.45 0.08 0.10 -0.04 1.67 2.25 3hovH1 ARG 130 HG3 0.32 0.20 0.16 -0.04 1.67 2.30 3hovH1 ARG 130 HD2 0.60 0.09 0.05 -0.04 3.22 3.93 3hovH1 ARG 130 HD3 0.28 -0.38 0.15 -0.04 3.22 3.23 3hovH1 ASN 131 H 0.08 0.47 -1.11 -0.55 8.53 7.42 3hovH1 ASN 131 HA 0.05 0.11 0.29 -0.75 4.76 4.45 3hovH1 ASN 131 HB2 0.05 0.04 -0.06 -0.04 2.88 2.87 3hovH1 ASN 131 HB3 0.03 0.05 -0.02 -0.04 2.79 2.81 3hovH1 ASN 131 HD21 -0.02 0.30 -0.58 -0.04 7.03 6.69 3hovH1 ASN 131 HD22 0.00 0.01 -0.24 -0.04 7.74 7.48 3hovH1 LEU 132 H 0.07 0.09 -0.20 -0.55 8.37 7.79 3hovH1 LEU 132 HA 0.05 0.22 0.69 -0.75 4.35 4.55 3hovH1 LEU 132 HB2 0.05 -0.03 0.02 -0.04 1.64 1.64 3hovH1 LEU 132 HB3 0.04 0.03 0.17 -0.04 1.64 1.84 3hovH1 LEU 132 HG 0.03 -0.03 -0.18 -0.04 1.64 1.42 3hovH1 LEU 132 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.90 3hovH1 LEU 132 HD23 0.03 0.02 0.02 -0.04 0.89 0.92 3hovH1 ASN 133 H 0.09 0.15 -0.57 -0.55 8.53 7.66 3hovH1 ASN 133 HA 0.09 0.27 1.05 -0.75 4.76 5.41 3hovH1 ASN 133 HB2 0.13 -0.24 0.20 -0.04 2.88 2.93 3hovH1 ASN 133 HB3 0.14 0.21 0.17 -0.04 2.79 3.27 3hovH1 ASN 133 HD21 0.07 0.04 -0.08 -0.04 7.03 7.01 3hovH1 ASN 133 HD22 0.10 -0.09 -0.01 -0.04 7.74 7.69 3hovH1 ASN 134 H 0.15 0.10 0.17 -0.55 8.53 8.40 3hovH1 ASN 134 HA 0.19 0.03 0.41 -0.75 4.76 4.63 3hovH1 ASN 134 HB2 0.14 -0.07 0.19 -0.04 2.88 3.10 3hovH1 ASN 134 HB3 0.18 0.05 0.12 -0.04 2.79 3.10 3hovH1 ASN 134 HD21 -0.10 0.00 -0.08 -0.04 7.03 6.81 3hovH1 ASN 134 HD22 0.01 -0.07 -0.03 -0.04 7.74 7.61 3hovH1 LEU 135 H 0.16 0.42 0.40 -0.55 8.37 8.80 3hovH1 LEU 135 HA 0.08 0.03 0.31 -0.75 4.35 4.01 3hovH1 LEU 135 HB2 0.12 0.06 0.14 -0.04 1.64 1.91 3hovH1 LEU 135 HB3 0.07 -0.23 0.04 -0.04 1.64 1.47 3hovH1 LEU 135 HG 0.06 0.10 -0.06 -0.04 1.64 1.70 3hovH1 LEU 135 HD13 0.06 0.00 0.02 -0.04 0.93 0.97 3hovH1 LEU 135 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 3hovH1 LYS 136 H -0.12 0.10 0.12 -0.55 8.42 7.96 3hovH1 LYS 136 HA 0.08 0.16 0.47 -0.75 4.32 4.27 3hovH1 LYS 136 HB2 -0.30 -0.05 0.04 -0.04 1.87 1.52 3hovH1 LYS 136 HB3 -0.46 0.05 0.10 -0.04 1.79 1.44 3hovH1 LYS 136 HG2 -0.91 -0.02 0.00 -0.04 1.46 0.50 3hovH1 LYS 136 HG3 -3.21 0.04 -0.05 -0.04 1.46 -1.79 3hovH1 LYS 136 HD2 -0.34 -0.05 0.04 -0.04 1.69 1.30 3hovH1 LYS 136 HD3 -0.30 -0.03 0.03 -0.04 1.68 1.35 3hovH1 LYS 136 HE2 -0.37 -0.02 -0.01 -0.04 2.99 2.55 3hovH1 LYS 136 HE3 -0.32 0.04 -0.05 -0.04 2.99 2.62 3hovH1 GLN 137 H 0.06 -0.10 -0.53 -0.55 8.47 7.35 3hovH1 GLN 137 HA 0.03 0.02 0.34 -0.75 4.36 3.99 3hovH1 GLN 137 HB2 0.09 -0.11 0.10 -0.04 2.15 2.18 3hovH1 GLN 137 HB3 0.06 -0.02 0.07 -0.04 2.02 2.08 3hovH1 GLN 137 HG2 0.13 -0.02 -0.17 -0.04 2.40 2.31 3hovH1 GLN 137 HG3 0.16 0.13 -0.29 -0.04 2.39 2.34 3hovH1 GLN 137 HE21 0.09 0.05 0.01 -0.04 6.97 7.09 3hovH1 GLN 137 HE22 0.10 -0.05 0.01 -0.04 7.69 7.71 3hovH1 GLU 138 H 0.06 0.03 0.20 -0.55 8.60 8.34 3hovH1 GLU 138 HA 0.04 0.01 0.60 -0.75 4.29 4.18 3hovH1 GLU 138 HB2 0.01 -0.01 0.16 -0.04 2.09 2.22 3hovH1 GLU 138 HB3 0.05 -0.08 0.16 -0.04 1.99 2.08 3hovH1 GLU 138 HG2 -0.07 0.01 0.04 -0.04 2.34 2.27 3hovH1 GLU 138 HG3 -0.04 -0.04 -0.01 -0.04 2.34 2.21 3hovH1 ASN 139 H 0.15 -0.11 -0.07 -0.55 8.53 7.95 3hovH1 ASN 139 HA 0.39 0.03 0.27 -0.75 4.76 4.69 3hovH1 ASN 139 HB2 0.17 -0.09 0.04 -0.04 2.88 2.96 3hovH1 ASN 139 HB3 0.22 0.01 -0.15 -0.04 2.79 2.83 3hovH1 ASN 139 HD21 0.15 0.13 0.01 -0.04 7.03 7.28 3hovH1 ASN 139 HD22 0.14 -0.06 0.04 -0.04 7.74 7.82 3hovH1 ALA 140 H 0.39 0.00 0.04 -0.55 8.40 8.29 3hovH1 ALA 140 HA 0.23 0.05 0.17 -0.75 4.34 4.04 3hovH1 ALA 140 HB3 0.22 0.04 0.07 -0.04 1.41 1.70 3hovH1 TYR 141 H 0.42 0.47 0.21 -0.55 8.29 8.85 3hovH1 TYR 141 HA 0.11 0.19 0.92 -0.75 4.56 5.02 3hovH1 TYR 141 HB2 -0.07 0.07 0.15 -0.04 3.06 3.17 3hovH1 TYR 141 HB3 -0.09 0.06 0.03 -0.04 2.98 2.95 3hovH1 TYR 141 HD2 -0.10 -0.00 0.03 -0.04 7.15 7.04 3hovH1 TYR 141 HE2 -0.20 -0.01 -0.08 -0.04 6.85 6.52 3hovH1 LEU 142 H -0.07 0.41 0.15 -0.55 8.37 8.32 3hovH1 LEU 142 HA -0.14 0.24 0.78 -0.75 4.35 4.49 3hovH1 LEU 142 HB2 -0.27 0.02 -0.08 -0.04 1.64 1.27 3hovH1 LEU 142 HB3 -0.54 -0.15 0.01 -0.04 1.64 0.92 3hovH1 LEU 142 HG -0.29 0.03 -0.07 -0.04 1.64 1.27 3hovH1 LEU 142 HD13 -0.18 0.06 0.02 -0.04 0.93 0.79 3hovH1 LEU 142 HD23 -0.40 -0.02 -0.13 -0.04 0.89 0.30 3hovH1 LEU 143 H -0.25 0.20 0.19 -0.55 8.37 7.96 3hovH1 LEU 143 HA -0.31 0.36 1.06 -0.75 4.35 4.72 3hovH1 LEU 143 HB2 -1.15 -0.08 -0.05 -0.04 1.64 0.32 3hovH1 LEU 143 HB3 -1.33 -0.01 -0.02 -0.04 1.64 0.24 3hovH1 LEU 143 HG -0.24 0.13 -0.52 -0.04 1.64 0.97 3hovH1 LEU 143 HD13 -0.19 -0.06 -0.27 -0.04 0.93 0.37 3hovH1 LEU 143 HD23 -0.32 -0.02 -0.12 -0.04 0.89 0.38 3hovH1 ILE 144 H -0.19 0.47 0.28 -0.55 8.25 8.26 3hovH1 ILE 144 HA 0.00 0.56 1.01 -0.75 4.18 4.99 3hovH1 ILE 144 HB -0.42 0.00 -0.04 -0.04 1.89 1.39 3hovH1 ILE 144 HG12 -0.27 0.08 -0.38 -0.04 1.49 0.88 3hovH1 ILE 144 HG13 -0.40 -0.06 -0.53 -0.04 1.21 0.18 3hovH1 ILE 144 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.68 3hovH1 ILE 144 HD13 -0.67 -0.01 -0.19 -0.04 0.88 -0.03 3hovH1 ARG 145 H 0.16 0.27 0.33 -0.55 8.46 8.67 3hovH1 ARG 145 HA 0.03 0.12 0.98 -0.75 4.34 4.72 3hovH1 ARG 145 HB2 -0.04 0.03 0.13 -0.04 1.90 1.98 3hovH1 ARG 145 HB3 -0.01 0.03 0.07 -0.04 1.80 1.85 3hovH1 ARG 145 HG2 0.11 0.00 0.12 -0.04 1.67 1.86 3hovH1 ARG 145 HG3 0.01 -0.03 -0.05 -0.04 1.67 1.56 3hovH1 ARG 145 HD2 -0.20 0.00 0.02 -0.04 3.22 3.00 3hovH1 ARG 145 HD3 -0.71 0.20 0.05 -0.04 3.22 2.72 3hovH1 ARG 146 H 0.07 0.20 0.08 -0.55 8.46 8.26 3hovH1 ARG 146 HA 0.08 0.05 0.21 -0.75 4.34 3.91 3hovH1 ARG 146 HB2 0.07 0.07 -0.02 -0.04 1.90 1.98 3hovH1 ARG 146 HB3 0.10 0.24 0.44 -0.04 1.80 2.53 3hovH1 ARG 146 HG2 0.06 -0.02 0.13 -0.04 1.67 1.79 3hovH1 ARG 146 HG3 0.05 -0.06 0.07 -0.04 1.67 1.69 3hovH1 ARG 146 HD2 0.05 0.08 0.03 -0.04 3.22 3.34 3hovH1 ARG 146 HD3 0.03 -0.05 0.02 -0.04 3.22 3.18