============================================================================= 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 1.000 158.732 56.255 38.079 -99.200 -91.000 PHE 9 1.000 154.434 58.322 42.226 -99.200 -91.000 TYR 19 0.840 133.834 54.605 35.323 -99.200 -91.000 PHE 46 1.000 145.927 48.834 46.643 -99.200 -91.000 TRP 66 1.040 147.953 34.994 32.169 -99.200 -91.000 TRP6 66 1.020 146.221 33.766 33.214 -99.200 -91.000 TYR 80 0.840 155.921 45.734 43.771 -99.200 -91.000 TYR 82 0.840 145.761 47.536 40.954 -99.200 -91.000 TYR 85 0.840 151.226 42.814 29.699 -99.200 -91.000 TYR 89 0.840 147.044 56.089 25.905 -99.200 -91.000 PHE 91 1.000 156.148 56.797 25.310 -99.200 -91.000 TYR 102 0.840 149.102 60.942 28.200 -99.200 -91.000 TYR 103 0.840 153.283 52.803 30.400 -99.200 -91.000 PHE 105 1.000 148.438 49.751 33.259 -99.200 -91.000 TYR 116 0.840 162.156 61.195 37.331 -99.200 -91.000 TYR 128 0.840 154.159 42.012 33.089 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hoyH1 SER 2 HA 0.03 -0.01 0.26 -0.75 4.49 4.02 3hoyH1 SER 2 HB2 0.01 -0.06 0.03 -0.04 3.95 3.88 3hoyH1 SER 2 HB3 0.01 -0.02 0.12 -0.04 3.93 4.00 3hoyH1 ASN 3 H 0.05 0.13 0.03 -0.55 8.53 8.19 3hoyH1 ASN 3 HA 0.03 0.12 0.50 -0.75 4.76 4.66 3hoyH1 ASN 3 HB2 0.04 0.02 -0.02 -0.04 2.88 2.89 3hoyH1 ASN 3 HB3 0.04 -0.26 0.25 -0.04 2.79 2.78 3hoyH1 ASN 3 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.95 3hoyH1 ASN 3 HD22 0.03 -0.02 -0.10 -0.04 7.74 7.61 3hoyH1 THR 4 H 0.05 0.22 0.16 -0.55 8.28 8.15 3hoyH1 THR 4 HA 0.07 0.17 0.92 -0.75 4.39 4.80 3hoyH1 THR 4 HB 0.05 0.02 -0.04 -0.04 4.32 4.30 3hoyH1 THR 4 HG23 0.08 0.01 -0.04 -0.04 1.22 1.23 3hoyH1 LEU 5 H 0.11 0.03 0.10 -0.55 8.37 8.06 3hoyH1 LEU 5 HA 0.12 0.28 0.90 -0.75 4.35 4.90 3hoyH1 LEU 5 HB2 0.14 -0.16 0.03 -0.04 1.64 1.60 3hoyH1 LEU 5 HB3 0.16 -0.02 -0.08 -0.04 1.64 1.65 3hoyH1 LEU 5 HG 0.12 -0.12 -0.23 -0.04 1.64 1.36 3hoyH1 LEU 5 HD13 0.15 -0.01 0.00 -0.04 0.93 1.04 3hoyH1 LEU 5 HD23 0.10 0.17 -0.14 -0.04 0.89 0.98 3hoyH1 PHE 6 H 0.18 0.08 0.17 -0.55 8.34 8.22 3hoyH1 PHE 6 HA 0.07 0.12 0.51 -0.75 4.62 4.57 3hoyH1 PHE 6 HB2 0.08 0.15 -0.20 -0.04 3.15 3.14 3hoyH1 PHE 6 HB3 0.04 -0.08 -0.09 -0.04 3.06 2.89 3hoyH1 PHE 6 HD2 0.16 0.04 -0.21 -0.04 7.28 7.23 3hoyH1 PHE 6 HE2 0.52 -0.04 -0.14 -0.04 7.38 7.68 3hoyH1 PHE 6 HZ 0.31 -0.02 -0.08 -0.04 7.32 7.49 3hoyH1 ASP 7 H -0.85 0.27 0.18 -0.55 8.40 7.45 3hoyH1 ASP 7 HA 0.09 0.30 0.76 -0.75 4.63 5.02 3hoyH1 ASP 7 HB2 -0.02 -0.04 -0.29 -0.04 2.71 2.32 3hoyH1 ASP 7 HB3 -0.14 -0.03 -0.04 -0.04 2.70 2.46 3hoyH1 ASP 8 H 0.11 0.46 0.17 -0.55 8.40 8.60 3hoyH1 ASP 8 HA -0.13 0.05 0.37 -0.75 4.63 4.16 3hoyH1 ASP 8 HB2 -0.35 0.20 -0.03 -0.04 2.71 2.49 3hoyH1 ASP 8 HB3 0.23 0.00 -0.18 -0.04 2.70 2.70 3hoyH1 ILE 9 H -0.19 0.20 0.20 -0.55 8.25 7.92 3hoyH1 ILE 9 HA 0.22 0.36 1.05 -0.75 4.18 5.06 3hoyH1 ILE 9 HB -0.02 -0.04 0.10 -0.04 1.89 1.88 3hoyH1 ILE 9 HG12 0.07 0.09 -0.12 -0.04 1.49 1.49 3hoyH1 ILE 9 HG13 0.01 -0.17 -0.52 -0.04 1.21 0.49 3hoyH1 ILE 9 HG23 0.07 0.03 -0.14 -0.04 0.93 0.84 3hoyH1 ILE 9 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 3hoyH1 PHE 10 H 0.42 0.58 0.35 -0.55 8.34 9.15 3hoyH1 PHE 10 HA 0.04 0.33 1.07 -0.75 4.62 5.32 3hoyH1 PHE 10 HB2 0.05 -0.07 -0.13 -0.04 3.15 2.96 3hoyH1 PHE 10 HB3 0.04 -0.03 -0.26 -0.04 3.06 2.77 3hoyH1 PHE 10 HD2 0.07 0.01 -0.43 -0.04 7.28 6.89 3hoyH1 PHE 10 HE2 0.19 0.09 -0.33 -0.04 7.38 7.29 3hoyH1 PHE 10 HZ 0.33 -0.00 -0.17 -0.04 7.32 7.43 3hoyH1 GLN 11 H 0.16 0.57 0.32 -0.55 8.47 8.98 3hoyH1 GLN 11 HA 0.09 0.61 1.04 -0.75 4.36 5.35 3hoyH1 GLN 11 HB2 0.05 0.03 -0.05 -0.04 2.15 2.14 3hoyH1 GLN 11 HB3 0.06 -0.04 0.14 -0.04 2.02 2.14 3hoyH1 GLN 11 HG2 0.05 -0.09 -0.14 -0.04 2.40 2.17 3hoyH1 GLN 11 HG3 0.05 0.06 -0.16 -0.04 2.39 2.29 3hoyH1 GLN 11 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 3hoyH1 GLN 11 HE22 0.03 0.00 -0.11 -0.04 7.69 7.57 3hoyH1 VAL 12 H 0.07 0.04 0.24 -0.55 8.24 8.03 3hoyH1 VAL 12 HA 0.06 0.03 0.52 -0.75 4.13 3.99 3hoyH1 VAL 12 HB 0.03 -0.14 0.24 -0.04 2.12 2.20 3hoyH1 VAL 12 HG13 0.01 0.06 -0.31 -0.04 0.97 0.69 3hoyH1 VAL 12 HG23 0.03 0.03 -0.12 -0.04 0.95 0.85 3hoyH1 SER 13 H 0.05 0.19 0.64 -0.55 8.46 8.79 3hoyH1 SER 13 HA 0.03 0.04 0.47 -0.75 4.49 4.27 3hoyH1 SER 13 HB2 0.03 -0.02 0.08 -0.04 3.95 4.00 3hoyH1 SER 13 HB3 0.04 -0.03 0.16 -0.04 3.93 4.06 3hoyH1 GLU 14 H 0.02 0.33 -0.08 -0.55 8.60 8.33 3hoyH1 GLU 14 HA 0.01 -0.01 0.37 -0.75 4.29 3.91 3hoyH1 GLU 14 HB2 0.01 0.33 0.00 -0.04 2.09 2.40 3hoyH1 GLU 14 HB3 0.01 -0.07 -0.14 -0.04 1.99 1.75 3hoyH1 GLU 14 HG2 0.01 0.19 -0.10 -0.04 2.34 2.40 3hoyH1 GLU 14 HG3 0.01 -0.04 0.17 -0.04 2.34 2.44 3hoyH1 VAL 15 H 0.00 0.16 0.18 -0.55 8.24 8.04 3hoyH1 VAL 15 HA 0.00 0.13 0.84 -0.75 4.13 4.35 3hoyH1 VAL 15 HB -0.01 -0.03 0.02 -0.04 2.12 2.06 3hoyH1 VAL 15 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.87 3hoyH1 VAL 15 HG23 -0.02 0.08 -0.17 -0.04 0.95 0.80 3hoyH1 ASP 16 H 0.02 0.39 0.19 -0.55 8.40 8.46 3hoyH1 ASP 16 HA 0.02 0.14 0.68 -0.75 4.63 4.72 3hoyH1 ASP 16 HB2 0.02 0.08 -0.16 -0.04 2.71 2.61 3hoyH1 ASP 16 HB3 0.03 0.07 0.04 -0.04 2.70 2.80 3hoyH1 PRO 17 HA 0.13 0.19 0.80 -0.51 4.44 5.05 3hoyH1 PRO 17 HB2 0.07 -0.11 0.10 -0.04 2.28 2.31 3hoyH1 PRO 17 HB3 0.06 0.13 -0.04 -0.04 2.02 2.13 3hoyH1 PRO 17 HG2 0.02 -0.02 0.14 -0.04 2.03 2.13 3hoyH1 PRO 17 HG3 0.02 0.08 -0.02 -0.04 2.03 2.07 3hoyH1 PRO 17 HD2 0.02 0.12 0.13 -0.04 3.68 3.91 3hoyH1 PRO 17 HD3 0.02 0.16 0.02 -0.04 3.65 3.81 3hoyH1 GLY 18 H 0.02 0.19 -0.05 -0.55 8.43 8.04 3hoyH1 GLY 18 HA2 -0.06 0.07 0.47 -0.51 4.01 3.99 3hoyH1 GLY 18 HA3 -0.09 0.04 0.35 -0.51 4.01 3.80 3hoyH1 ARG 19 H -0.05 0.39 0.30 -0.55 8.46 8.54 3hoyH1 ARG 19 HA -0.05 -0.01 0.36 -0.75 4.34 3.88 3hoyH1 ARG 19 HB2 -0.26 0.39 0.23 -0.04 1.90 2.23 3hoyH1 ARG 19 HB3 -0.14 -0.04 0.27 -0.04 1.80 1.86 3hoyH1 ARG 19 HG2 -0.08 -0.05 -0.11 -0.04 1.67 1.39 3hoyH1 ARG 19 HG3 -0.09 0.01 -0.02 -0.04 1.67 1.53 3hoyH1 ARG 19 HD2 -0.04 -0.01 0.05 -0.04 3.22 3.18 3hoyH1 ARG 19 HD3 -0.04 -0.01 0.07 -0.04 3.22 3.20 3hoyH1 TYR 20 H 0.07 0.20 -0.16 -0.55 8.29 7.86 3hoyH1 TYR 20 HA 0.00 0.16 0.71 -0.75 4.56 4.68 3hoyH1 TYR 20 HB2 0.00 -0.13 -0.13 -0.04 3.06 2.77 3hoyH1 TYR 20 HB3 0.01 0.10 0.29 -0.04 2.98 3.34 3hoyH1 TYR 20 HD2 0.01 -0.07 0.07 -0.04 7.15 7.12 3hoyH1 TYR 20 HE2 0.01 -0.04 -0.00 -0.04 6.85 6.77 3hoyH1 ASN 21 H 0.11 0.18 -0.05 -0.55 8.53 8.22 3hoyH1 ASN 21 HA 0.05 0.06 0.29 -0.75 4.76 4.40 3hoyH1 ASN 21 HB2 0.05 0.01 -0.00 -0.04 2.88 2.89 3hoyH1 ASN 21 HB3 0.03 0.05 0.06 -0.04 2.79 2.89 3hoyH1 ASN 21 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 3hoyH1 ASN 21 HD22 0.05 0.02 -0.01 -0.04 7.74 7.76 3hoyH1 LYS 22 H 0.04 -0.01 -0.53 -0.55 8.42 7.37 3hoyH1 LYS 22 HA 0.00 0.26 0.87 -0.75 4.32 4.70 3hoyH1 LYS 22 HB2 -0.01 -0.02 -0.06 -0.04 1.87 1.74 3hoyH1 LYS 22 HB3 -0.02 -0.05 0.10 -0.04 1.79 1.79 3hoyH1 LYS 22 HG2 0.00 0.10 -0.07 -0.04 1.46 1.45 3hoyH1 LYS 22 HG3 0.01 -0.10 -0.49 -0.04 1.46 0.83 3hoyH1 LYS 22 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.56 3hoyH1 LYS 22 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.59 3hoyH1 LYS 22 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 3hoyH1 LYS 22 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.85 3hoyH1 VAL 23 H 0.03 0.68 0.17 -0.55 8.24 8.56 3hoyH1 VAL 23 HA -0.02 0.08 0.98 -0.75 4.13 4.41 3hoyH1 VAL 23 HB -0.31 -0.05 -0.02 -0.04 2.12 1.70 3hoyH1 VAL 23 HG13 -0.10 -0.01 -0.28 -0.04 0.97 0.55 3hoyH1 VAL 23 HG23 -0.09 -0.02 -0.26 -0.04 0.95 0.53 3hoyH1 CYS 24 H 0.02 0.75 0.37 -0.55 8.50 9.09 3hoyH1 CYS 24 HA 0.08 0.22 1.07 -0.75 4.58 5.20 3hoyH1 CYS 24 HB2 0.01 -0.01 0.02 -0.04 2.97 2.95 3hoyH1 CYS 24 HB3 0.02 -0.04 -0.13 -0.04 2.97 2.77 3hoyH1 ARG 25 H 0.07 0.62 0.42 -0.55 8.46 9.02 3hoyH1 ARG 25 HA 0.04 0.16 0.94 -0.75 4.34 4.72 3hoyH1 ARG 25 HB2 0.07 -0.05 0.06 -0.04 1.90 1.95 3hoyH1 ARG 25 HB3 0.06 -0.01 0.17 -0.04 1.80 1.98 3hoyH1 ARG 25 HG2 0.03 0.04 -0.26 -0.04 1.67 1.44 3hoyH1 ARG 25 HG3 0.04 -0.02 -0.18 -0.04 1.67 1.47 3hoyH1 ARG 25 HD2 0.06 -0.01 -0.06 -0.04 3.22 3.16 3hoyH1 ARG 25 HD3 0.05 -0.01 -0.11 -0.04 3.22 3.11 3hoyH1 ILE 26 H 0.01 1.00 0.46 -0.55 8.25 9.17 3hoyH1 ILE 26 HA 0.01 0.23 1.16 -0.75 4.18 4.83 3hoyH1 ILE 26 HB -0.01 0.01 -0.10 -0.04 1.89 1.75 3hoyH1 ILE 26 HG12 -0.00 -0.08 -0.13 -0.04 1.49 1.24 3hoyH1 ILE 26 HG13 -0.00 0.01 -0.04 -0.04 1.21 1.13 3hoyH1 ILE 26 HG23 -0.03 0.01 -0.23 -0.04 0.93 0.64 3hoyH1 ILE 26 HD13 -0.02 0.00 -0.21 -0.04 0.88 0.60 3hoyH1 GLU 27 H 0.01 0.59 0.29 -0.55 8.60 8.93 3hoyH1 GLU 27 HA -0.01 0.28 0.90 -0.75 4.29 4.70 3hoyH1 GLU 27 HB2 0.02 0.00 0.08 -0.04 2.09 2.15 3hoyH1 GLU 27 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 3hoyH1 GLU 27 HG2 -0.00 0.18 0.35 -0.04 2.34 2.83 3hoyH1 GLU 27 HG3 0.01 -0.01 -0.35 -0.04 2.34 1.95 3hoyH1 ALA 28 H 0.01 0.41 0.23 -0.55 8.40 8.51 3hoyH1 ALA 28 HA 0.08 -0.14 1.07 -0.75 4.34 4.59 3hoyH1 ALA 28 HB3 0.10 -0.02 -0.33 -0.04 1.41 1.12 3hoyH1 ALA 29 H 0.14 0.49 0.35 -0.55 8.40 8.84 3hoyH1 ALA 29 HA 0.18 0.19 1.00 -0.75 4.34 4.97 3hoyH1 ALA 29 HB3 0.06 0.03 0.13 -0.04 1.41 1.59 3hoyH1 SER 30 H 0.02 0.47 0.29 -0.55 8.46 8.70 3hoyH1 SER 30 HA -0.68 0.09 0.59 -0.75 4.49 3.75 3hoyH1 SER 30 HB2 -0.41 -0.01 0.12 -0.04 3.95 3.61 3hoyH1 SER 30 HB3 -0.11 0.18 0.22 -0.04 3.93 4.18 3hoyH1 THR 31 H -0.26 0.47 0.29 -0.55 8.28 8.23 3hoyH1 THR 31 HA -0.06 0.19 0.83 -0.75 4.39 4.59 3hoyH1 THR 31 HB -0.07 -0.04 0.22 -0.04 4.32 4.39 3hoyH1 THR 31 HG23 -0.03 -0.01 0.07 -0.04 1.22 1.21 3hoyH1 THR 32 H -0.10 0.36 -0.60 -0.55 8.28 7.39 3hoyH1 THR 32 HA -0.08 0.09 0.39 -0.75 4.39 4.04 3hoyH1 THR 32 HB -0.19 -0.13 0.09 -0.04 4.32 4.05 3hoyH1 THR 32 HG23 -0.14 0.00 0.06 -0.04 1.22 1.10 3hoyH1 GLN 33 H -0.13 0.10 0.13 -0.55 8.47 8.02 3hoyH1 GLN 33 HA -0.00 0.07 0.42 -0.75 4.36 4.09 3hoyH1 GLN 33 HB2 -0.05 0.05 0.20 -0.04 2.15 2.31 3hoyH1 GLN 33 HB3 0.12 -0.06 0.10 -0.04 2.02 2.14 3hoyH1 GLN 33 HG2 0.52 0.03 0.04 -0.04 2.40 2.95 3hoyH1 GLN 33 HG3 0.14 -0.21 0.14 -0.04 2.39 2.42 3hoyH1 GLN 33 HE21 0.13 0.06 0.02 -0.04 6.97 7.14 3hoyH1 GLN 33 HE22 0.47 -0.01 -0.01 -0.04 7.69 8.10 3hoyH1 ASP 34 H 0.03 0.11 0.26 -0.55 8.40 8.25 3hoyH1 ASP 34 HA 0.01 0.25 0.71 -0.75 4.63 4.85 3hoyH1 ASP 34 HB2 0.02 -0.02 0.06 -0.04 2.71 2.72 3hoyH1 ASP 34 HB3 0.01 0.04 0.14 -0.04 2.70 2.84 3hoyH1 GLN 35 H 0.07 -0.06 -0.00 -0.55 8.47 7.93 3hoyH1 GLN 35 HA 0.04 0.22 0.66 -0.75 4.36 4.52 3hoyH1 GLN 35 HB2 0.06 -0.02 -0.01 -0.04 2.15 2.14 3hoyH1 GLN 35 HB3 0.03 0.07 0.10 -0.04 2.02 2.17 3hoyH1 GLN 35 HG2 0.03 0.07 -0.02 -0.04 2.40 2.44 3hoyH1 GLN 35 HG3 0.06 -0.23 0.12 -0.04 2.39 2.30 3hoyH1 GLN 35 HE21 0.03 0.05 -0.00 -0.04 6.97 7.01 3hoyH1 GLN 35 HE22 0.03 0.00 -0.00 -0.04 7.69 7.68 3hoyH1 CYS 36 H 0.09 0.04 -0.40 -0.55 8.50 7.68 3hoyH1 CYS 36 HA 0.14 0.61 0.90 -0.75 4.58 5.48 3hoyH1 CYS 36 HB2 0.32 -0.15 0.14 -0.04 2.97 3.23 3hoyH1 CYS 36 HB3 0.07 -0.03 0.19 -0.04 2.97 3.15 3hoyH1 LYS 37 H 0.09 0.23 0.27 -0.55 8.42 8.46 3hoyH1 LYS 37 HA 0.16 0.16 0.92 -0.75 4.32 4.80 3hoyH1 LYS 37 HB2 0.02 -0.02 -0.04 -0.04 1.87 1.79 3hoyH1 LYS 37 HB3 0.05 -0.00 0.09 -0.04 1.79 1.89 3hoyH1 LYS 37 HG2 0.05 0.02 -0.10 -0.04 1.46 1.39 3hoyH1 LYS 37 HG3 0.04 0.07 -0.16 -0.04 1.46 1.38 3hoyH1 LYS 37 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.58 3hoyH1 LYS 37 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 3hoyH1 LYS 37 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 3hoyH1 LYS 37 HE3 0.02 0.03 -0.04 -0.04 2.99 2.95 3hoyH1 LEU 38 H 0.07 0.37 0.31 -0.55 8.37 8.57 3hoyH1 LEU 38 HA -0.08 0.37 0.89 -0.75 4.35 4.78 3hoyH1 LEU 38 HB2 -0.30 0.01 -0.28 -0.04 1.64 1.02 3hoyH1 LEU 38 HB3 -0.24 -0.12 -0.04 -0.04 1.64 1.19 3hoyH1 LEU 38 HG -0.22 0.01 -0.28 -0.04 1.64 1.10 3hoyH1 LEU 38 HD13 -0.24 0.09 -0.00 -0.04 0.93 0.73 3hoyH1 LEU 38 HD23 -0.71 -0.02 -0.19 -0.04 0.89 -0.08 3hoyH1 THR 39 H -0.10 0.45 0.34 -0.55 8.28 8.42 3hoyH1 THR 39 HA -0.03 0.30 1.04 -0.75 4.39 4.95 3hoyH1 THR 39 HB -0.01 -0.12 0.05 -0.04 4.32 4.19 3hoyH1 THR 39 HG23 0.02 0.01 -0.03 -0.04 1.22 1.17 3hoyH1 LEU 40 H -0.02 0.68 0.32 -0.55 8.37 8.81 3hoyH1 LEU 40 HA 0.02 0.27 0.86 -0.75 4.35 4.75 3hoyH1 LEU 40 HB2 -0.09 0.00 -0.29 -0.04 1.64 1.23 3hoyH1 LEU 40 HB3 -0.08 -0.08 -0.12 -0.04 1.64 1.33 3hoyH1 LEU 40 HG -0.06 0.15 -0.36 -0.04 1.64 1.33 3hoyH1 LEU 40 HD13 0.06 0.06 0.03 -0.04 0.93 1.04 3hoyH1 LEU 40 HD23 -0.22 -0.03 -0.18 -0.04 0.89 0.42 3hoyH1 ASP 41 H 0.07 0.68 0.28 -0.55 8.40 8.88 3hoyH1 ASP 41 HA 0.04 0.09 0.79 -0.75 4.63 4.80 3hoyH1 ASP 41 HB2 0.08 -0.06 0.20 -0.04 2.71 2.89 3hoyH1 ASP 41 HB3 0.02 0.02 -0.01 -0.04 2.70 2.69 3hoyH1 ILE 42 H 0.04 1.14 0.46 -0.55 8.25 9.34 3hoyH1 ILE 42 HA 0.19 0.16 0.97 -0.75 4.18 4.75 3hoyH1 ILE 42 HB 0.06 0.02 0.00 -0.04 1.89 1.93 3hoyH1 ILE 42 HG12 0.10 0.01 -0.18 -0.04 1.49 1.37 3hoyH1 ILE 42 HG13 -0.07 0.09 -0.17 -0.04 1.21 1.02 3hoyH1 ILE 42 HG23 0.33 -0.03 -0.39 -0.04 0.93 0.80 3hoyH1 ILE 42 HD13 -0.03 -0.05 -0.49 -0.04 0.88 0.27 3hoyH1 ASN 43 H 0.31 0.20 0.10 -0.55 8.53 8.60 3hoyH1 ASN 43 HA 0.01 0.20 0.67 -0.75 4.76 4.89 3hoyH1 ASN 43 HB2 0.02 0.06 0.15 -0.04 2.88 3.06 3hoyH1 ASN 43 HB3 -0.12 0.01 0.26 -0.04 2.79 2.90 3hoyH1 ASN 43 HD21 -0.04 0.00 0.03 -0.04 7.03 6.98 3hoyH1 ASN 43 HD22 -0.03 0.03 0.04 -0.04 7.74 7.74 3hoyH1 VAL 44 H -0.00 0.26 0.14 -0.55 8.24 8.08 3hoyH1 VAL 44 HA -0.06 0.32 0.21 -0.75 4.13 3.84 3hoyH1 VAL 44 HB -0.02 0.02 -0.03 -0.04 2.12 2.04 3hoyH1 VAL 44 HG13 -0.08 -0.01 0.05 -0.04 0.97 0.89 3hoyH1 VAL 44 HG23 -0.02 0.07 -0.04 -0.04 0.95 0.92 3hoyH1 GLU 45 H -0.04 -0.01 -0.56 -0.55 8.60 7.44 3hoyH1 GLU 45 HA -0.02 0.19 0.77 -0.75 4.29 4.48 3hoyH1 GLU 45 HB2 -0.02 0.04 -0.05 -0.04 2.09 2.02 3hoyH1 GLU 45 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.92 3hoyH1 GLU 45 HG2 -0.01 0.00 -0.05 -0.04 2.34 2.24 3hoyH1 GLU 45 HG3 -0.01 0.03 0.07 -0.04 2.34 2.38 3hoyH1 LEU 46 H -0.06 -0.01 0.06 -0.55 8.37 7.82 3hoyH1 LEU 46 HA -0.03 0.13 0.60 -0.75 4.35 4.29 3hoyH1 LEU 46 HB2 -0.20 0.03 0.14 -0.04 1.64 1.57 3hoyH1 LEU 46 HB3 -0.15 0.05 0.11 -0.04 1.64 1.61 3hoyH1 LEU 46 HG -0.06 -0.07 0.01 -0.04 1.64 1.47 3hoyH1 LEU 46 HD13 -0.10 -0.00 0.04 -0.04 0.93 0.82 3hoyH1 LEU 46 HD23 -0.04 0.01 0.03 -0.04 0.89 0.85 3hoyH1 PHE 47 H -0.01 -0.02 -0.26 -0.55 8.34 7.51 3hoyH1 PHE 47 HA -0.04 0.13 0.39 -0.75 4.62 4.34 3hoyH1 PHE 47 HB2 -0.15 0.26 0.05 -0.04 3.15 3.26 3hoyH1 PHE 47 HB3 -0.25 -0.11 -0.01 -0.04 3.06 2.65 3hoyH1 PHE 47 HD2 0.33 -0.05 -0.06 -0.04 7.28 7.46 3hoyH1 PHE 47 HE2 0.09 -0.02 -0.14 -0.04 7.38 7.27 3hoyH1 PHE 47 HZ 0.08 -0.16 -0.20 -0.04 7.32 7.00 3hoyH1 PRO 48 HA -0.17 0.03 0.35 -0.51 4.44 4.15 3hoyH1 PRO 48 HB2 -0.08 -0.01 -0.10 -0.04 2.28 2.05 3hoyH1 PRO 48 HB3 -0.07 0.02 0.01 -0.04 2.02 1.93 3hoyH1 PRO 48 HG2 -0.01 0.03 -0.04 -0.04 2.03 1.97 3hoyH1 PRO 48 HG3 -0.03 0.13 -0.13 -0.04 2.03 1.96 3hoyH1 PRO 48 HD2 0.07 0.11 0.04 -0.04 3.68 3.86 3hoyH1 PRO 48 HD3 0.05 0.18 -0.19 -0.04 3.65 3.65 3hoyH1 VAL 49 H -0.17 0.17 -0.02 -0.55 8.24 7.68 3hoyH1 VAL 49 HA -0.25 0.09 0.50 -0.75 4.13 3.72 3hoyH1 VAL 49 HB -0.18 -0.06 -0.04 -0.04 2.12 1.81 3hoyH1 VAL 49 HG13 -0.07 -0.01 -0.24 -0.04 0.97 0.60 3hoyH1 VAL 49 HG23 -0.73 0.05 -0.39 -0.04 0.95 -0.17 3hoyH1 ALA 50 H -0.06 0.15 -0.02 -0.55 8.40 7.93 3hoyH1 ALA 50 HA -0.03 0.10 0.62 -0.75 4.34 4.28 3hoyH1 ALA 50 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.37 3hoyH1 ALA 51 H -0.01 0.10 0.11 -0.55 8.40 8.05 3hoyH1 ALA 51 HA 0.01 -0.07 0.31 -0.75 4.34 3.83 3hoyH1 ALA 51 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 3hoyH1 GLN 52 H 0.02 0.08 0.29 -0.55 8.47 8.32 3hoyH1 GLN 52 HA 0.04 -0.20 0.37 -0.75 4.36 3.82 3hoyH1 GLN 52 HB2 0.02 0.19 0.28 -0.04 2.15 2.59 3hoyH1 GLN 52 HB3 0.03 -0.07 0.04 -0.04 2.02 1.98 3hoyH1 GLN 52 HG2 0.03 0.02 -0.19 -0.04 2.40 2.21 3hoyH1 GLN 52 HG3 0.02 -0.10 -0.48 -0.04 2.39 1.78 3hoyH1 GLN 52 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.88 3hoyH1 GLN 52 HE22 0.01 -0.01 -0.09 -0.04 7.69 7.57 3hoyH1 ASP 53 H 0.05 -0.19 0.28 -0.55 8.40 7.99 3hoyH1 ASP 53 HA 0.05 0.24 0.84 -0.75 4.63 5.00 3hoyH1 ASP 53 HB2 0.06 -0.07 -0.04 -0.04 2.71 2.62 3hoyH1 ASP 53 HB3 0.08 -0.03 0.01 -0.04 2.70 2.71 3hoyH1 SER 54 H 0.07 0.17 0.11 -0.55 8.46 8.26 3hoyH1 SER 54 HA 0.08 0.23 0.77 -0.75 4.49 4.82 3hoyH1 SER 54 HB2 0.05 0.03 0.09 -0.04 3.95 4.08 3hoyH1 SER 54 HB3 0.04 0.01 0.07 -0.04 3.93 4.02 3hoyH1 LEU 55 H 0.14 0.61 0.23 -0.55 8.37 8.80 3hoyH1 LEU 55 HA 0.15 0.38 0.97 -0.75 4.35 5.11 3hoyH1 LEU 55 HB2 0.14 -0.05 0.02 -0.04 1.64 1.71 3hoyH1 LEU 55 HB3 0.15 -0.01 -0.04 -0.04 1.64 1.69 3hoyH1 LEU 55 HG 0.13 -0.12 -0.37 -0.04 1.64 1.24 3hoyH1 LEU 55 HD13 0.08 -0.00 -0.16 -0.04 0.93 0.81 3hoyH1 LEU 55 HD23 0.33 0.06 -0.19 -0.04 0.89 1.05 3hoyH1 THR 56 H 0.15 0.11 0.27 -0.55 8.28 8.25 3hoyH1 THR 56 HA 0.20 0.30 1.19 -0.75 4.39 5.33 3hoyH1 THR 56 HB 0.17 -0.07 0.24 -0.04 4.32 4.62 3hoyH1 THR 56 HG23 0.12 0.01 -0.03 -0.04 1.22 1.27 3hoyH1 VAL 57 H 0.31 0.11 -0.07 -0.55 8.24 8.04 3hoyH1 VAL 57 HA 0.04 0.37 0.65 -0.75 4.13 4.45 3hoyH1 VAL 57 HB 0.17 -0.08 -0.02 -0.04 2.12 2.15 3hoyH1 VAL 57 HG13 -0.12 0.00 -0.25 -0.04 0.97 0.55 3hoyH1 VAL 57 HG23 -0.23 -0.01 -0.14 -0.04 0.95 0.53 3hoyH1 THR 58 H -0.02 0.58 0.42 -0.55 8.28 8.71 3hoyH1 THR 58 HA 0.21 0.22 0.99 -0.75 4.39 5.05 3hoyH1 THR 58 HB -0.18 -0.00 0.11 -0.04 4.32 4.20 3hoyH1 THR 58 HG23 0.08 0.04 0.05 -0.04 1.22 1.36 3hoyH1 ILE 59 H 0.16 0.24 0.22 -0.55 8.25 8.32 3hoyH1 ILE 59 HA -0.03 0.36 0.94 -0.75 4.18 4.70 3hoyH1 ILE 59 HB 0.12 -0.17 0.09 -0.04 1.89 1.89 3hoyH1 ILE 59 HG12 -0.20 0.11 -0.20 -0.04 1.49 1.16 3hoyH1 ILE 59 HG13 -0.04 -0.05 -0.32 -0.04 1.21 0.76 3hoyH1 ILE 59 HG23 -0.03 -0.25 0.02 -0.04 0.93 0.63 3hoyH1 ILE 59 HD13 -0.34 0.00 -0.15 -0.04 0.88 0.35 3hoyH1 ALA 60 H 0.09 0.03 0.09 -0.55 8.40 8.06 3hoyH1 ALA 60 HA 0.11 -0.03 0.28 -0.75 4.34 3.95 3hoyH1 ALA 60 HB3 0.07 0.12 0.28 -0.04 1.41 1.83 3hoyH1 SER 61 H 0.12 0.20 0.00 -0.55 8.46 8.24 3hoyH1 SER 61 HA 0.44 0.15 0.99 -0.75 4.49 5.31 3hoyH1 SER 61 HB2 0.26 0.03 0.01 -0.04 3.95 4.20 3hoyH1 SER 61 HB3 0.24 0.01 -0.32 -0.04 3.93 3.82 3hoyH1 SER 62 H -0.11 0.39 0.11 -0.55 8.46 8.30 3hoyH1 SER 62 HA 0.01 0.07 0.29 -0.75 4.49 4.11 3hoyH1 SER 62 HB2 0.04 0.39 0.47 -0.04 3.95 4.80 3hoyH1 SER 62 HB3 -0.01 -0.03 -0.04 -0.04 3.93 3.80 3hoyH1 LEU 63 H -0.07 0.13 0.06 -0.55 8.37 7.95 3hoyH1 LEU 63 HA -0.12 0.12 0.17 -0.75 4.35 3.76 3hoyH1 LEU 63 HB2 -0.05 0.04 0.02 -0.04 1.64 1.61 3hoyH1 LEU 63 HB3 -0.05 -0.03 0.05 -0.04 1.64 1.56 3hoyH1 LEU 63 HG -0.03 0.00 0.09 -0.04 1.64 1.66 3hoyH1 LEU 63 HD13 -0.02 0.01 0.02 -0.04 0.93 0.91 3hoyH1 LEU 63 HD23 -0.03 0.00 0.07 -0.04 0.89 0.89 3hoyH1 THR 76 HA 0.09 -0.06 0.21 -0.75 4.39 3.87 3hoyH1 THR 76 HB 0.10 0.01 -0.04 -0.04 4.32 4.35 3hoyH1 THR 76 HG23 0.07 0.02 0.19 -0.04 1.22 1.46 3hoyH1 ARG 77 H 0.06 0.11 0.04 -0.55 8.46 8.12 3hoyH1 ARG 77 HA 0.05 -0.09 0.36 -0.75 4.34 3.90 3hoyH1 ARG 77 HB2 0.04 0.26 -0.02 -0.04 1.90 2.14 3hoyH1 ARG 77 HB3 0.03 -0.08 0.10 -0.04 1.80 1.81 3hoyH1 ARG 77 HG2 0.03 -0.05 0.03 -0.04 1.67 1.64 3hoyH1 ARG 77 HG3 0.04 -0.01 -0.20 -0.04 1.67 1.46 3hoyH1 ARG 77 HD2 0.02 0.05 -0.06 -0.04 3.22 3.19 3hoyH1 ARG 77 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 3hoyH1 SER 78 H 0.05 0.00 0.09 -0.55 8.46 8.06 3hoyH1 SER 78 HA 0.11 -0.07 0.32 -0.75 4.49 4.10 3hoyH1 SER 78 HB2 0.05 -0.05 0.11 -0.04 3.95 4.03 3hoyH1 SER 78 HB3 0.04 -0.02 0.03 -0.04 3.93 3.94 3hoyH1 TRP 79 H 0.30 0.02 0.14 -0.55 7.97 7.88 3hoyH1 TRP 79 HA -0.01 0.18 0.66 -0.75 4.62 4.70 3hoyH1 TRP 79 HB2 -0.01 0.01 0.07 -0.04 3.23 3.26 3hoyH1 TRP 79 HB3 0.00 -0.09 0.12 -0.04 3.23 3.22 3hoyH1 TRP 79 HD1 -0.04 0.00 0.01 -0.04 7.22 7.16 3hoyH1 TRP 79 HE1 0.00 -0.01 -0.02 -0.04 10.20 10.13 3hoyH1 TRP 79 HE3 0.00 -0.06 -0.21 -0.04 7.59 7.28 3hoyH1 TRP 79 HZ2 0.01 -0.01 -0.07 -0.04 7.44 7.33 3hoyH1 TRP 79 HZ3 0.00 -0.06 -0.11 -0.04 7.13 6.92 3hoyH1 TRP 79 HH2 0.00 -0.06 -0.07 -0.04 7.19 7.02 3hoyH1 ARG 80 H -0.60 0.21 0.18 -0.55 8.46 7.69 3hoyH1 ARG 80 HA -0.32 0.13 0.84 -0.75 4.34 4.23 3hoyH1 ARG 80 HB2 -0.34 0.05 0.07 -0.04 1.90 1.63 3hoyH1 ARG 80 HB3 -0.25 -0.06 -0.03 -0.04 1.80 1.42 3hoyH1 ARG 80 HG2 -0.11 -0.04 -0.18 -0.04 1.67 1.30 3hoyH1 ARG 80 HG3 -0.14 0.14 -0.18 -0.04 1.67 1.45 3hoyH1 ARG 80 HD2 -0.08 0.04 -0.03 -0.04 3.22 3.10 3hoyH1 ARG 80 HD3 -0.13 -0.01 -0.03 -0.04 3.22 3.00 3hoyH1 PRO 81 HA -0.76 0.07 0.30 -0.51 4.44 3.54 3hoyH1 PRO 81 HB2 -0.13 -0.05 0.07 -0.04 2.28 2.13 3hoyH1 PRO 81 HB3 -0.02 0.01 0.15 -0.04 2.02 2.11 3hoyH1 PRO 81 HG2 -0.01 0.00 0.06 -0.04 2.03 2.04 3hoyH1 PRO 81 HG3 0.10 0.05 0.05 -0.04 2.03 2.19 3hoyH1 PRO 81 HD2 -0.19 0.06 0.11 -0.04 3.68 3.62 3hoyH1 PRO 81 HD3 -0.17 0.25 0.22 -0.04 3.65 3.91 3hoyH1 PRO 82 HA -0.11 0.17 0.43 -0.51 4.44 4.42 3hoyH1 PRO 82 HB2 -0.04 -0.08 0.08 -0.04 2.28 2.19 3hoyH1 PRO 82 HB3 -0.02 0.09 0.06 -0.04 2.02 2.11 3hoyH1 PRO 82 HG2 -0.05 -0.03 0.10 -0.04 2.03 2.01 3hoyH1 PRO 82 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 3hoyH1 PRO 82 HD2 -0.04 0.08 0.18 -0.04 3.68 3.86 3hoyH1 PRO 82 HD3 0.01 0.14 0.11 -0.04 3.65 3.87 3hoyH1 GLN 83 H -0.07 0.14 -0.01 -0.55 8.47 8.00 3hoyH1 GLN 83 HA -0.06 0.02 0.35 -0.75 4.36 3.92 3hoyH1 GLN 83 HB2 -0.13 0.36 -0.07 -0.04 2.15 2.26 3hoyH1 GLN 83 HB3 -0.08 0.00 -0.03 -0.04 2.02 1.88 3hoyH1 GLN 83 HG2 -0.07 -0.03 -0.02 -0.04 2.40 2.25 3hoyH1 GLN 83 HG3 -0.10 -0.05 -0.21 -0.04 2.39 1.98 3hoyH1 GLN 83 HE21 -0.06 0.01 -0.04 -0.04 6.97 6.83 3hoyH1 GLN 83 HE22 -0.05 -0.03 -0.03 -0.04 7.69 7.53 3hoyH1 ALA 84 H -0.10 1.45 -0.03 -0.55 8.40 9.17 3hoyH1 ALA 84 HA -0.05 0.04 0.11 -0.75 4.34 3.69 3hoyH1 ALA 84 HB3 -0.06 0.02 0.04 -0.04 1.41 1.37 3hoyH1 GLY 85 H -0.04 0.26 -1.33 -0.55 8.43 6.77 3hoyH1 GLY 85 HA2 -0.02 0.03 0.27 -0.51 4.01 3.79 3hoyH1 GLY 85 HA3 -0.02 -0.01 0.19 -0.51 4.01 3.66 3hoyH1 ASP 86 H -0.03 0.20 -0.53 -0.55 8.40 7.50 3hoyH1 ASP 86 HA -0.02 0.16 0.61 -0.75 4.63 4.62 3hoyH1 ASP 86 HB2 -0.02 -0.01 -0.17 -0.04 2.71 2.47 3hoyH1 ASP 86 HB3 -0.02 -0.02 0.13 -0.04 2.70 2.75 3hoyH1 ARG 87 H -0.02 0.46 0.00 -0.55 8.46 8.35 3hoyH1 ARG 87 HA -0.03 0.10 0.55 -0.75 4.34 4.20 3hoyH1 ARG 87 HB2 -0.04 -0.09 -0.03 -0.04 1.90 1.69 3hoyH1 ARG 87 HB3 -0.04 0.07 0.09 -0.04 1.80 1.88 3hoyH1 ARG 87 HG2 -0.04 -0.04 0.11 -0.04 1.67 1.67 3hoyH1 ARG 87 HG3 -0.04 0.12 -0.08 -0.04 1.67 1.63 3hoyH1 ARG 87 HD2 -0.07 -0.05 -0.04 -0.04 3.22 3.02 3hoyH1 ARG 87 HD3 -0.06 0.05 0.04 -0.04 3.22 3.20 3hoyH1 SER 88 H -0.03 0.12 0.14 -0.55 8.46 8.15 3hoyH1 SER 88 HA -0.02 0.04 0.48 -0.75 4.49 4.24 3hoyH1 SER 88 HB2 -0.03 -0.06 0.06 -0.04 3.95 3.89 3hoyH1 SER 88 HB3 -0.02 0.04 0.13 -0.04 3.93 4.04 3hoyH1 LEU 89 H -0.01 0.16 0.13 -0.55 8.37 8.10 3hoyH1 LEU 89 HA -0.01 0.27 0.97 -0.75 4.35 4.83 3hoyH1 LEU 89 HB2 0.00 -0.03 0.23 -0.04 1.64 1.81 3hoyH1 LEU 89 HB3 0.01 0.02 0.11 -0.04 1.64 1.74 3hoyH1 LEU 89 HG -0.01 0.21 0.05 -0.04 1.64 1.84 3hoyH1 LEU 89 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 3hoyH1 LEU 89 HD23 -0.02 0.01 -0.27 -0.04 0.89 0.58 3hoyH1 ALA 90 H -0.03 0.20 -0.11 -0.55 8.40 7.91 3hoyH1 ALA 90 HA 0.03 0.05 0.29 -0.75 4.34 3.96 3hoyH1 ALA 90 HB3 -0.04 0.09 0.08 -0.04 1.41 1.50 3hoyH1 ASP 91 H 0.03 -0.02 -1.47 -0.55 8.40 6.39 3hoyH1 ASP 91 HA 0.10 0.10 0.37 -0.75 4.63 4.45 3hoyH1 ASP 91 HB2 0.06 0.00 0.14 -0.04 2.71 2.87 3hoyH1 ASP 91 HB3 0.04 -0.02 0.01 -0.04 2.70 2.70 3hoyH1 ASP 92 H 0.17 0.25 -0.73 -0.55 8.40 7.55 3hoyH1 ASP 92 HA 0.00 0.08 0.44 -0.75 4.63 4.39 3hoyH1 ASP 92 HB2 -0.03 0.01 0.10 -0.04 2.71 2.75 3hoyH1 ASP 92 HB3 -0.14 -0.04 0.19 -0.04 2.70 2.68 3hoyH1 TYR 93 H 0.18 1.04 -0.52 -0.55 8.29 8.44 3hoyH1 TYR 93 HA -0.04 0.05 0.64 -0.75 4.56 4.45 3hoyH1 TYR 93 HB2 -0.02 -0.06 -0.08 -0.04 3.06 2.86 3hoyH1 TYR 93 HB3 -0.05 0.48 0.26 -0.04 2.98 3.63 3hoyH1 TYR 93 HD2 -0.01 -0.16 -0.51 -0.04 7.15 6.43 3hoyH1 TYR 93 HE2 0.01 0.04 -0.07 -0.04 6.85 6.78 3hoyH1 ASP 94 H 0.02 0.61 0.35 -0.55 8.40 8.83 3hoyH1 ASP 94 HA -0.04 0.23 0.96 -0.75 4.63 5.02 3hoyH1 ASP 94 HB2 -0.38 0.03 0.19 -0.04 2.71 2.51 3hoyH1 ASP 94 HB3 -0.11 0.04 0.15 -0.04 2.70 2.74 3hoyH1 TYR 95 H 0.06 0.14 -0.11 -0.55 8.29 7.83 3hoyH1 TYR 95 HA -0.08 0.05 0.39 -0.75 4.56 4.18 3hoyH1 TYR 95 HB2 -0.38 0.26 -0.11 -0.04 3.06 2.79 3hoyH1 TYR 95 HB3 -0.16 -0.13 -0.03 -0.04 2.98 2.63 3hoyH1 TYR 95 HD2 0.33 0.03 -0.18 -0.04 7.15 7.30 3hoyH1 TYR 95 HE2 0.02 -0.02 -0.08 -0.04 6.85 6.73 3hoyH1 VAL 96 H 0.21 0.21 0.05 -0.55 8.24 8.16 3hoyH1 VAL 96 HA -0.04 0.49 1.13 -0.75 4.13 4.95 3hoyH1 VAL 96 HB 0.09 -0.05 0.15 -0.04 2.12 2.26 3hoyH1 VAL 96 HG13 0.12 0.04 -0.12 -0.04 0.97 0.96 3hoyH1 VAL 96 HG23 -0.01 -0.05 -0.19 -0.04 0.95 0.65 3hoyH1 MET 97 H -0.24 0.26 0.16 -0.55 8.47 8.11 3hoyH1 MET 97 HA 0.02 0.15 0.84 -0.75 4.52 4.78 3hoyH1 MET 97 HB2 -1.10 -0.03 0.03 -0.04 2.15 1.01 3hoyH1 MET 97 HB3 -0.43 0.04 0.14 -0.04 2.03 1.73 3hoyH1 MET 97 HG2 0.15 0.02 -0.02 -0.04 2.63 2.74 3hoyH1 MET 97 HG3 -0.23 -0.05 -0.11 -0.04 2.56 2.12 3hoyH1 MET 97 HE3 -0.81 0.03 -0.06 -0.04 2.10 1.22 3hoyH1 TYR 98 H 0.17 0.26 0.27 -0.55 8.29 8.44 3hoyH1 TYR 98 HA -0.06 0.29 0.86 -0.75 4.56 4.89 3hoyH1 TYR 98 HB2 -0.16 0.05 -0.08 -0.04 3.06 2.83 3hoyH1 TYR 98 HB3 -0.05 -0.05 0.05 -0.04 2.98 2.89 3hoyH1 TYR 98 HD2 -0.65 0.01 -0.09 -0.04 7.15 6.38 3hoyH1 TYR 98 HE2 -0.24 -0.10 -0.06 -0.04 6.85 6.41 3hoyH1 GLY 99 H -0.58 0.42 0.18 -0.55 8.43 7.91 3hoyH1 GLY 99 HA2 -0.20 -0.07 0.44 -0.51 4.01 3.67 3hoyH1 GLY 99 HA3 -0.19 0.12 0.59 -0.51 4.01 4.02 3hoyH1 THR 100 H -0.26 0.59 0.41 -0.55 8.28 8.46 3hoyH1 THR 100 HA -0.15 0.58 1.04 -0.75 4.39 5.10 3hoyH1 THR 100 HB -0.12 -0.10 0.00 -0.04 4.32 4.06 3hoyH1 THR 100 HG23 -0.08 0.04 -0.09 -0.04 1.22 1.05 3hoyH1 ALA 101 H -0.24 0.38 0.09 -0.55 8.40 8.08 3hoyH1 ALA 101 HA -0.68 0.19 1.12 -0.75 4.34 4.21 3hoyH1 ALA 101 HB3 -1.06 0.01 -0.04 -0.04 1.41 0.28 3hoyH1 TYR 102 H -0.32 0.13 0.09 -0.55 8.29 7.64 3hoyH1 TYR 102 HA -0.06 0.26 1.02 -0.75 4.56 5.03 3hoyH1 TYR 102 HB2 -0.09 -0.00 -0.02 -0.04 3.06 2.90 3hoyH1 TYR 102 HB3 -0.11 0.01 -0.04 -0.04 2.98 2.80 3hoyH1 TYR 102 HD2 -0.19 0.03 -0.07 -0.04 7.15 6.88 3hoyH1 TYR 102 HE2 -0.20 0.02 -0.25 -0.04 6.85 6.37 3hoyH1 LYS 103 H -0.62 0.07 0.21 -0.55 8.42 7.53 3hoyH1 LYS 103 HA 0.13 0.35 1.19 -0.75 4.32 5.23 3hoyH1 LYS 103 HB2 -0.08 0.03 -0.05 -0.04 1.87 1.74 3hoyH1 LYS 103 HB3 -0.31 -0.03 0.08 -0.04 1.79 1.49 3hoyH1 LYS 103 HG2 0.08 -0.11 -0.06 -0.04 1.46 1.33 3hoyH1 LYS 103 HG3 0.06 0.05 0.10 -0.04 1.46 1.63 3hoyH1 LYS 103 HD2 -0.04 0.03 -0.01 -0.04 1.69 1.64 3hoyH1 LYS 103 HD3 -0.08 -0.02 -0.01 -0.04 1.68 1.54 3hoyH1 LYS 103 HE2 0.05 -0.05 -0.03 -0.04 2.99 2.91 3hoyH1 LYS 103 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 3hoyH1 PHE 104 H 0.29 0.18 0.08 -0.55 8.34 8.33 3hoyH1 PHE 104 HA -0.02 0.21 1.00 -0.75 4.62 5.06 3hoyH1 PHE 104 HB2 -0.03 -0.03 0.14 -0.04 3.15 3.20 3hoyH1 PHE 104 HB3 -0.03 0.02 0.15 -0.04 3.06 3.16 3hoyH1 PHE 104 HD2 -0.05 -0.08 -0.19 -0.04 7.28 6.91 3hoyH1 PHE 104 HE2 -0.08 0.28 -0.10 -0.04 7.38 7.43 3hoyH1 PHE 104 HZ -0.13 -0.04 0.01 -0.04 7.32 7.13 3hoyH1 GLU 105 H 0.16 0.08 -0.10 -0.55 8.60 8.19 3hoyH1 GLU 105 HA 0.08 -0.03 0.39 -0.75 4.29 3.97 3hoyH1 GLU 105 HB2 0.25 -0.04 0.08 -0.04 2.09 2.35 3hoyH1 GLU 105 HB3 0.13 0.10 0.09 -0.04 1.99 2.27 3hoyH1 GLU 105 HG2 0.05 -0.02 -0.26 -0.04 2.34 2.07 3hoyH1 GLU 105 HG3 0.07 -0.02 -0.00 -0.04 2.34 2.35 3hoyH1 GLU 106 H 0.04 0.11 0.13 -0.55 8.60 8.34 3hoyH1 GLU 106 HA 0.01 0.16 0.99 -0.75 4.29 4.70 3hoyH1 GLU 106 HB2 0.02 -0.06 0.20 -0.04 2.09 2.22 3hoyH1 GLU 106 HB3 0.01 0.01 0.05 -0.04 1.99 2.02 3hoyH1 GLU 106 HG2 0.02 0.01 -0.04 -0.04 2.34 2.28 3hoyH1 GLU 106 HG3 0.04 0.11 -0.06 -0.04 2.34 2.38 3hoyH1 VAL 107 H -0.02 0.25 0.07 -0.55 8.24 8.00 3hoyH1 VAL 107 HA 0.00 -0.05 0.39 -0.75 4.13 3.72 3hoyH1 VAL 107 HB -0.02 0.10 0.24 -0.04 2.12 2.40 3hoyH1 VAL 107 HG13 -0.00 -0.03 -0.02 -0.04 0.97 0.88 3hoyH1 VAL 107 HG23 -0.04 -0.01 -0.03 -0.04 0.95 0.83 3hoyH1 SER 108 H 0.00 0.40 0.39 -0.55 8.46 8.70 3hoyH1 SER 108 HA 0.00 0.06 0.29 -0.75 4.49 4.08 3hoyH1 SER 108 HB2 0.00 -0.14 0.20 -0.04 3.95 3.97 3hoyH1 SER 108 HB3 0.00 0.00 0.07 -0.04 3.93 3.97 3hoyH1 LYS 109 H 0.00 0.07 0.14 -0.55 8.42 8.08 3hoyH1 LYS 109 HA 0.00 0.01 0.36 -0.75 4.32 3.94 3hoyH1 LYS 109 HB2 -0.00 0.23 -0.10 -0.04 1.87 1.96 3hoyH1 LYS 109 HB3 0.00 -0.04 0.16 -0.04 1.79 1.87 3hoyH1 LYS 109 HG2 0.00 -0.00 0.06 -0.04 1.46 1.48 3hoyH1 LYS 109 HG3 0.00 -0.03 -0.00 -0.04 1.46 1.39 3hoyH1 LYS 109 HD2 0.00 0.06 -0.03 -0.04 1.69 1.68 3hoyH1 LYS 109 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 3hoyH1 LYS 109 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 3hoyH1 LYS 109 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 3hoyH1 ASP 110 H -0.01 0.14 0.09 -0.55 8.40 8.08 3hoyH1 ASP 110 HA -0.01 0.10 0.47 -0.75 4.63 4.44 3hoyH1 ASP 110 HB2 -0.00 -0.02 0.20 -0.04 2.71 2.85 3hoyH1 ASP 110 HB3 0.00 0.06 -0.02 -0.04 2.70 2.69 3hoyH1 LEU 111 H -0.01 0.78 0.05 -0.55 8.37 8.64 3hoyH1 LEU 111 HA -0.05 0.57 1.09 -0.75 4.35 5.20 3hoyH1 LEU 111 HB2 -0.02 0.31 0.23 -0.04 1.64 2.13 3hoyH1 LEU 111 HB3 -0.03 -0.09 0.16 -0.04 1.64 1.64 3hoyH1 LEU 111 HG -0.01 -0.13 -0.03 -0.04 1.64 1.43 3hoyH1 LEU 111 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 3hoyH1 LEU 111 HD23 -0.02 0.08 0.13 -0.04 0.89 1.04 3hoyH1 ILE 112 H -0.07 0.21 0.02 -0.55 8.25 7.87 3hoyH1 ILE 112 HA -0.03 0.12 0.77 -0.75 4.18 4.29 3hoyH1 ILE 112 HB -0.01 -0.01 -0.02 -0.04 1.89 1.80 3hoyH1 ILE 112 HG12 0.02 0.03 -0.16 -0.04 1.49 1.34 3hoyH1 ILE 112 HG13 0.03 0.07 -0.01 -0.04 1.21 1.26 3hoyH1 ILE 112 HG23 -0.05 -0.03 -0.21 -0.04 0.93 0.60 3hoyH1 ILE 112 HD13 0.10 -0.01 -0.07 -0.04 0.88 0.86 3hoyH1 ALA 113 H -0.07 0.79 0.25 -0.55 8.40 8.82 3hoyH1 ALA 113 HA -0.18 0.11 0.82 -0.75 4.34 4.34 3hoyH1 ALA 113 HB3 -0.21 -0.01 0.05 -0.04 1.41 1.19 3hoyH1 VAL 114 H -0.28 0.12 0.14 -0.55 8.24 7.66 3hoyH1 VAL 114 HA -0.52 0.26 1.21 -0.75 4.13 4.32 3hoyH1 VAL 114 HB -1.06 0.11 0.04 -0.04 2.12 1.17 3hoyH1 VAL 114 HG13 -0.32 0.01 -0.12 -0.04 0.97 0.50 3hoyH1 VAL 114 HG23 -0.05 -0.03 -0.13 -0.04 0.95 0.70 3hoyH1 TYR 115 H -0.42 0.59 0.40 -0.55 8.29 8.30 3hoyH1 TYR 115 HA -0.27 0.34 1.14 -0.75 4.56 5.01 3hoyH1 TYR 115 HB2 -1.23 -0.28 0.25 -0.04 3.06 1.76 3hoyH1 TYR 115 HB3 -0.79 0.04 0.15 -0.04 2.98 2.34 3hoyH1 TYR 115 HD2 -0.27 0.18 0.06 -0.04 7.15 7.07 3hoyH1 TYR 115 HE2 -0.10 -0.06 -0.05 -0.04 6.85 6.61 3hoyH1 TYR 116 H 0.01 0.50 0.34 -0.55 8.29 8.59 3hoyH1 TYR 116 HA -0.21 0.26 1.08 -0.75 4.56 4.93 3hoyH1 TYR 116 HB2 -0.19 -0.08 -0.07 -0.04 3.06 2.67 3hoyH1 TYR 116 HB3 -0.70 0.05 -0.23 -0.04 2.98 2.06 3hoyH1 TYR 116 HD2 -0.26 -0.02 -0.47 -0.04 7.15 6.35 3hoyH1 TYR 116 HE2 -0.12 0.10 -0.17 -0.04 6.85 6.62 3hoyH1 SER 117 H -0.20 1.10 0.41 -0.55 8.46 9.22 3hoyH1 SER 117 HA -0.13 0.26 0.98 -0.75 4.49 4.85 3hoyH1 SER 117 HB2 -0.07 -0.01 -0.09 -0.04 3.95 3.75 3hoyH1 SER 117 HB3 -0.15 0.01 0.11 -0.04 3.93 3.86 3hoyH1 PHE 118 H -0.02 1.01 0.18 -0.55 8.34 8.95 3hoyH1 PHE 118 HA -0.03 0.22 1.05 -0.75 4.62 5.11 3hoyH1 PHE 118 HB2 0.01 -0.04 0.27 -0.04 3.15 3.34 3hoyH1 PHE 118 HB3 0.01 0.07 0.18 -0.04 3.06 3.28 3hoyH1 PHE 118 HD2 -0.03 0.12 -0.65 -0.04 7.28 6.68 3hoyH1 PHE 118 HE2 -0.07 0.12 -0.28 -0.04 7.38 7.11 3hoyH1 PHE 118 HZ -0.21 -0.01 -0.26 -0.04 7.32 6.81 3hoyH1 GLY 119 H -0.03 0.22 -0.08 -0.55 8.43 7.99 3hoyH1 GLY 119 HA2 -0.03 0.03 0.30 -0.51 4.01 3.79 3hoyH1 GLY 119 HA3 0.01 0.10 0.38 -0.51 4.01 3.99 3hoyH1 GLY 120 H -0.04 0.03 -0.29 -0.55 8.43 7.58 3hoyH1 GLY 120 HA2 -0.04 -0.02 0.26 -0.51 4.01 3.69 3hoyH1 GLY 120 HA3 -0.02 0.25 0.80 -0.51 4.01 4.53 3hoyH1 LEU 121 H 0.08 0.48 -0.49 -0.55 8.37 7.89 3hoyH1 LEU 121 HA 0.05 0.09 0.83 -0.75 4.35 4.56 3hoyH1 LEU 121 HB2 0.23 0.06 0.21 -0.04 1.64 2.10 3hoyH1 LEU 121 HB3 0.15 0.13 0.05 -0.04 1.64 1.93 3hoyH1 LEU 121 HG 0.05 0.12 -0.09 -0.04 1.64 1.68 3hoyH1 LEU 121 HD13 0.08 -0.00 -0.10 -0.04 0.93 0.87 3hoyH1 LEU 121 HD23 -0.03 0.00 -0.22 -0.04 0.89 0.60 3hoyH1 LEU 122 H 0.07 0.15 0.14 -0.55 8.37 8.19 3hoyH1 LEU 122 HA 0.09 0.30 0.92 -0.75 4.35 4.91 3hoyH1 LEU 122 HB2 0.09 -0.03 0.04 -0.04 1.64 1.70 3hoyH1 LEU 122 HB3 0.16 0.00 0.10 -0.04 1.64 1.86 3hoyH1 LEU 122 HG 0.03 0.07 -0.11 -0.04 1.64 1.59 3hoyH1 LEU 122 HD13 0.08 0.00 -0.03 -0.04 0.93 0.93 3hoyH1 LEU 122 HD23 0.08 -0.01 -0.11 -0.04 0.89 0.80 3hoyH1 MET 123 H 0.12 0.29 0.38 -0.55 8.47 8.71 3hoyH1 MET 123 HA 0.04 0.28 0.71 -0.75 4.52 4.79 3hoyH1 MET 123 HB2 0.16 0.05 0.02 -0.04 2.15 2.35 3hoyH1 MET 123 HB3 0.13 -0.02 -0.00 -0.04 2.03 2.10 3hoyH1 MET 123 HG2 -0.05 -0.07 -0.34 -0.04 2.63 2.13 3hoyH1 MET 123 HG3 -0.07 0.10 0.09 -0.04 2.56 2.63 3hoyH1 MET 123 HE3 -0.17 0.00 -0.13 -0.04 2.10 1.76 3hoyH1 ARG 124 H -0.08 0.57 0.37 -0.55 8.46 8.78 3hoyH1 ARG 124 HA -0.32 0.28 0.94 -0.75 4.34 4.48 3hoyH1 ARG 124 HB2 -0.13 -0.02 -0.13 -0.04 1.90 1.57 3hoyH1 ARG 124 HB3 -0.12 -0.08 0.07 -0.04 1.80 1.63 3hoyH1 ARG 124 HG2 -0.38 0.16 -0.28 -0.04 1.67 1.13 3hoyH1 ARG 124 HG3 -1.07 -0.01 -0.09 -0.04 1.67 0.46 3hoyH1 ARG 124 HD2 -0.09 -0.04 -0.10 -0.04 3.22 2.95 3hoyH1 ARG 124 HD3 -0.12 -0.04 -0.14 -0.04 3.22 2.88 3hoyH1 LEU 125 H -0.28 0.62 0.31 -0.55 8.37 8.48 3hoyH1 LEU 125 HA -0.14 0.26 0.91 -0.75 4.35 4.62 3hoyH1 LEU 125 HB2 -0.26 0.00 0.02 -0.04 1.64 1.37 3hoyH1 LEU 125 HB3 -0.22 -0.10 0.09 -0.04 1.64 1.37 3hoyH1 LEU 125 HG -0.18 -0.03 -0.03 -0.04 1.64 1.35 3hoyH1 LEU 125 HD13 -0.20 0.05 0.05 -0.04 0.93 0.80 3hoyH1 LEU 125 HD23 -0.76 -0.01 -0.08 -0.04 0.89 0.00 3hoyH1 GLU 126 H -0.02 0.35 0.30 -0.55 8.60 8.69 3hoyH1 GLU 126 HA -0.11 0.26 0.80 -0.75 4.29 4.49 3hoyH1 GLU 126 HB2 -0.09 0.03 -0.34 -0.04 2.09 1.65 3hoyH1 GLU 126 HB3 -0.01 -0.15 0.10 -0.04 1.99 1.88 3hoyH1 GLU 126 HG2 -0.03 0.08 -0.04 -0.04 2.34 2.31 3hoyH1 GLU 126 HG3 -0.07 0.03 -0.07 -0.04 2.34 2.19 3hoyH1 GLY 127 H -0.10 0.50 0.12 -0.55 8.43 8.40 3hoyH1 GLY 127 HA2 -0.05 0.06 0.24 -0.51 4.01 3.76 3hoyH1 GLY 127 HA3 -0.17 -0.04 0.60 -0.51 4.01 3.89 3hoyH1 ASN 128 H -1.19 0.02 0.07 -0.55 8.53 6.89 3hoyH1 ASN 128 HA -0.28 -0.06 0.33 -0.75 4.76 3.99 3hoyH1 ASN 128 HB2 -0.12 0.30 0.98 -0.04 2.88 4.01 3hoyH1 ASN 128 HB3 -0.10 -0.02 0.32 -0.04 2.79 2.94 3hoyH1 ASN 128 HD21 -0.01 -0.09 0.05 -0.04 7.03 6.94 3hoyH1 ASN 128 HD22 -0.03 0.54 0.29 -0.04 7.74 8.50 3hoyH1 TYR 129 H -0.46 -0.01 0.21 -0.55 8.29 7.48 3hoyH1 TYR 129 HA 0.04 0.20 0.67 -0.75 4.56 4.71 3hoyH1 TYR 129 HB2 0.02 0.04 0.20 -0.04 3.06 3.28 3hoyH1 TYR 129 HB3 0.02 0.13 0.10 -0.04 2.98 3.20 3hoyH1 TYR 129 HD2 0.08 0.10 -0.16 -0.04 7.15 7.13 3hoyH1 TYR 129 HE2 0.36 0.03 -0.00 -0.04 6.85 7.19 3hoyH1 ARG 130 H 0.05 0.05 0.10 -0.55 8.46 8.11 3hoyH1 ARG 130 HA 0.19 0.27 0.84 -0.75 4.34 4.89 3hoyH1 ARG 130 HB2 0.16 0.12 0.24 -0.04 1.90 2.38 3hoyH1 ARG 130 HB3 0.24 0.06 0.31 -0.04 1.80 2.36 3hoyH1 ARG 130 HG2 0.44 0.10 0.05 -0.04 1.67 2.22 3hoyH1 ARG 130 HG3 0.58 0.03 -0.09 -0.04 1.67 2.14 3hoyH1 ARG 130 HD2 -0.06 -0.55 0.17 -0.04 3.22 2.74 3hoyH1 ARG 130 HD3 0.04 0.17 -0.01 -0.04 3.22 3.38 3hoyH1 ASN 131 H 0.09 0.13 -0.50 -0.55 8.53 7.70 3hoyH1 ASN 131 HA 0.05 0.10 0.32 -0.75 4.76 4.47 3hoyH1 ASN 131 HB2 0.05 0.00 -0.01 -0.04 2.88 2.88 3hoyH1 ASN 131 HB3 0.04 0.08 -0.02 -0.04 2.79 2.84 3hoyH1 ASN 131 HD21 0.08 0.11 0.03 -0.04 7.03 7.20 3hoyH1 ASN 131 HD22 0.07 0.04 -0.03 -0.04 7.74 7.77 3hoyH1 LEU 132 H 0.07 0.09 -0.28 -0.55 8.37 7.69 3hoyH1 LEU 132 HA 0.04 0.25 0.69 -0.75 4.35 4.58 3hoyH1 LEU 132 HB2 0.04 -0.05 0.03 -0.04 1.64 1.61 3hoyH1 LEU 132 HB3 0.04 0.03 0.17 -0.04 1.64 1.84 3hoyH1 LEU 132 HG 0.03 -0.04 -0.21 -0.04 1.64 1.37 3hoyH1 LEU 132 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.89 3hoyH1 LEU 132 HD23 0.02 0.04 0.02 -0.04 0.89 0.92 3hoyH1 ASN 133 H 0.09 0.42 -0.59 -0.55 8.53 7.91 3hoyH1 ASN 133 HA 0.09 0.22 0.88 -0.75 4.76 5.20 3hoyH1 ASN 133 HB2 0.13 -0.25 0.13 -0.04 2.88 2.85 3hoyH1 ASN 133 HB3 0.17 0.03 0.31 -0.04 2.79 3.26 3hoyH1 ASN 133 HD21 0.07 -0.02 -0.02 -0.04 7.03 7.01 3hoyH1 ASN 133 HD22 0.13 0.01 0.12 -0.04 7.74 7.95 3hoyH1 ASN 134 H 0.16 0.07 0.21 -0.55 8.53 8.43 3hoyH1 ASN 134 HA 0.17 -0.10 0.41 -0.75 4.76 4.49 3hoyH1 ASN 134 HB2 0.17 -0.09 0.19 -0.04 2.88 3.11 3hoyH1 ASN 134 HB3 0.18 0.06 0.21 -0.04 2.79 3.19 3hoyH1 ASN 134 HD21 -0.02 0.02 -0.10 -0.04 7.03 6.88 3hoyH1 ASN 134 HD22 0.04 -0.05 -0.05 -0.04 7.74 7.64 3hoyH1 LEU 135 H 0.16 0.04 0.23 -0.55 8.37 8.26 3hoyH1 LEU 135 HA 0.09 0.08 0.24 -0.75 4.35 4.00 3hoyH1 LEU 135 HB2 0.15 0.05 0.10 -0.04 1.64 1.90 3hoyH1 LEU 135 HB3 0.12 -0.44 0.18 -0.04 1.64 1.46 3hoyH1 LEU 135 HG 0.08 0.11 0.06 -0.04 1.64 1.85 3hoyH1 LEU 135 HD13 0.09 -0.01 -0.00 -0.04 0.93 0.96 3hoyH1 LEU 135 HD23 0.03 -0.00 0.04 -0.04 0.89 0.92 3hoyH1 LYS 136 H 0.03 0.00 0.18 -0.55 8.42 8.07 3hoyH1 LYS 136 HA 0.33 0.17 0.57 -0.75 4.32 4.63 3hoyH1 LYS 136 HB2 -0.27 -0.05 0.00 -0.04 1.87 1.51 3hoyH1 LYS 136 HB3 -0.83 0.00 0.12 -0.04 1.79 1.04 3hoyH1 LYS 136 HG2 -1.17 0.12 -0.10 -0.04 1.46 0.26 3hoyH1 LYS 136 HG3 -0.21 -0.07 -0.56 -0.04 1.46 0.58 3hoyH1 LYS 136 HD2 -0.26 -0.05 -0.06 -0.04 1.69 1.28 3hoyH1 LYS 136 HD3 -0.55 -0.03 -0.03 -0.04 1.68 1.03 3hoyH1 LYS 136 HE2 -0.19 0.02 -0.05 -0.04 2.99 2.74 3hoyH1 LYS 136 HE3 -0.10 0.04 -0.09 -0.04 2.99 2.80 3hoyH1 GLN 137 H 0.08 -0.04 0.10 -0.55 8.47 8.06 3hoyH1 GLN 137 HA 0.00 0.22 0.82 -0.75 4.36 4.65 3hoyH1 GLN 137 HB2 0.06 0.04 0.03 -0.04 2.15 2.25 3hoyH1 GLN 137 HB3 0.04 -0.12 0.16 -0.04 2.02 2.06 3hoyH1 GLN 137 HG2 0.00 0.08 -0.01 -0.04 2.40 2.43 3hoyH1 GLN 137 HG3 0.02 -0.12 0.02 -0.04 2.39 2.27 3hoyH1 GLN 137 HE21 0.04 0.04 0.03 -0.04 6.97 7.04 3hoyH1 GLN 137 HE22 0.03 -0.02 0.06 -0.04 7.69 7.72 3hoyH1 GLU 138 H 0.01 0.08 0.18 -0.55 8.60 8.32 3hoyH1 GLU 138 HA -0.07 -0.02 0.48 -0.75 4.29 3.94 3hoyH1 GLU 138 HB2 -0.02 0.00 0.16 -0.04 2.09 2.19 3hoyH1 GLU 138 HB3 0.01 -0.12 0.21 -0.04 1.99 2.05 3hoyH1 GLU 138 HG2 -0.12 0.00 -0.06 -0.04 2.34 2.12 3hoyH1 GLU 138 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.26 3hoyH1 ASN 139 H 0.05 -0.05 -0.02 -0.55 8.53 7.98 3hoyH1 ASN 139 HA 0.14 -0.00 0.28 -0.75 4.76 4.42 3hoyH1 ASN 139 HB2 0.12 -0.09 -0.05 -0.04 2.88 2.82 3hoyH1 ASN 139 HB3 0.18 0.00 -0.09 -0.04 2.79 2.85 3hoyH1 ASN 139 HD21 0.11 0.04 0.02 -0.04 7.03 7.15 3hoyH1 ASN 139 HD22 0.12 -0.01 0.01 -0.04 7.74 7.81 3hoyH1 ALA 140 H 0.14 0.01 0.04 -0.55 8.40 8.04 3hoyH1 ALA 140 HA 0.19 -0.00 0.21 -0.75 4.34 3.99 3hoyH1 ALA 140 HB3 0.24 0.12 0.06 -0.04 1.41 1.79 3hoyH1 TYR 141 H 0.44 0.64 0.29 -0.55 8.29 9.10 3hoyH1 TYR 141 HA 0.23 0.23 0.99 -0.75 4.56 5.26 3hoyH1 TYR 141 HB2 0.06 0.01 0.10 -0.04 3.06 3.19 3hoyH1 TYR 141 HB3 0.04 0.08 0.01 -0.04 2.98 3.07 3hoyH1 TYR 141 HD2 0.14 -0.01 0.09 -0.04 7.15 7.33 3hoyH1 TYR 141 HE2 0.04 -0.05 -0.03 -0.04 6.85 6.76 3hoyH1 LEU 142 H -0.07 0.37 0.16 -0.55 8.37 8.28 3hoyH1 LEU 142 HA -0.12 0.21 0.84 -0.75 4.35 4.53 3hoyH1 LEU 142 HB2 -0.18 -0.02 -0.09 -0.04 1.64 1.31 3hoyH1 LEU 142 HB3 -0.70 -0.12 0.04 -0.04 1.64 0.82 3hoyH1 LEU 142 HG -0.40 -0.00 -0.32 -0.04 1.64 0.88 3hoyH1 LEU 142 HD13 -0.19 -0.00 -0.00 -0.04 0.93 0.70 3hoyH1 LEU 142 HD23 -0.39 -0.02 -0.14 -0.04 0.89 0.29 3hoyH1 LEU 143 H -0.19 0.56 0.41 -0.55 8.37 8.60 3hoyH1 LEU 143 HA -0.26 0.35 1.11 -0.75 4.35 4.80 3hoyH1 LEU 143 HB2 -0.75 -0.07 0.09 -0.04 1.64 0.86 3hoyH1 LEU 143 HB3 -1.40 -0.05 0.06 -0.04 1.64 0.20 3hoyH1 LEU 143 HG -0.23 0.06 -0.28 -0.04 1.64 1.15 3hoyH1 LEU 143 HD13 -0.13 -0.07 -0.31 -0.04 0.93 0.37 3hoyH1 LEU 143 HD23 -0.45 -0.03 -0.09 -0.04 0.89 0.28 3hoyH1 ILE 144 H -0.07 0.35 0.32 -0.55 8.25 8.30 3hoyH1 ILE 144 HA 0.11 0.26 0.65 -0.75 4.18 4.45 3hoyH1 ILE 144 HB -0.02 0.02 -0.10 -0.04 1.89 1.75 3hoyH1 ILE 144 HG12 -0.08 0.01 -0.19 -0.04 1.49 1.19 3hoyH1 ILE 144 HG13 -0.22 -0.07 -0.97 -0.04 1.21 -0.09 3hoyH1 ILE 144 HG23 0.17 -0.03 -0.14 -0.04 0.93 0.89 3hoyH1 ILE 144 HD13 -0.27 -0.01 -0.21 -0.04 0.88 0.34 3hoyH1 ARG 145 H 0.14 0.01 0.24 -0.55 8.46 8.29 3hoyH1 ARG 145 HA -0.06 0.09 0.62 -0.75 4.34 4.23 3hoyH1 ARG 145 HB2 -0.07 0.02 0.11 -0.04 1.90 1.92 3hoyH1 ARG 145 HB3 -0.05 0.08 0.10 -0.04 1.80 1.89 3hoyH1 ARG 145 HG2 0.08 0.00 0.02 -0.04 1.67 1.74 3hoyH1 ARG 145 HG3 -0.01 -0.02 -0.00 -0.04 1.67 1.60 3hoyH1 ARG 145 HD2 -0.21 -0.02 0.01 -0.04 3.22 2.95 3hoyH1 ARG 145 HD3 -0.67 0.21 0.08 -0.04 3.22 2.79 3hoyH1 ARG 146 H -0.03 0.19 0.07 -0.55 8.46 8.14 3hoyH1 ARG 146 HA 0.05 0.06 0.20 -0.75 4.34 3.89 3hoyH1 ARG 146 HB2 0.10 0.50 0.64 -0.04 1.90 3.10 3hoyH1 ARG 146 HB3 0.08 -0.07 0.17 -0.04 1.80 1.93 3hoyH1 ARG 146 HG2 0.02 -0.04 -0.01 -0.04 1.67 1.60 3hoyH1 ARG 146 HG3 0.01 -0.14 -0.41 -0.04 1.67 1.09 3hoyH1 ARG 146 HD2 0.06 0.46 0.13 -0.04 3.22 3.82 3hoyH1 ARG 146 HD3 0.03 -0.09 0.04 -0.04 3.22 3.17