============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 11 1.040 127.373 105.967 -13.512 -99.200 -91.000 TRP6 11 1.020 127.358 105.673 -11.164 -99.200 -91.000 PHE 14 1.000 128.207 105.027 -20.847 -99.200 -91.000 TYR 26 0.840 133.557 94.324 -30.010 -99.200 -91.000 PHE 27 1.000 142.050 99.480 -26.087 -99.200 -91.000 PHE 40 1.000 126.434 109.244 -17.097 -99.200 -91.000 TYR 44 0.840 128.042 110.687 -21.958 -99.200 -91.000 PHE 58 1.000 130.417 102.718 -26.507 -99.200 -91.000 PHE 70 1.000 136.807 84.983 -30.893 -99.200 -91.000 TRP 77 1.040 126.538 102.940 -33.617 -99.200 -91.000 TRP6 77 1.020 127.813 104.839 -33.002 -99.200 -91.000 PHE 80 1.000 123.966 103.703 -24.408 -99.200 -91.000 PHE 94 1.000 121.552 100.993 -34.549 -99.200 -91.000 HIS 97 0.900 125.899 105.468 -37.590 -99.200 -91.000 PHE 103 1.000 129.987 101.008 -37.767 -99.200 -91.000 PHE 108 1.000 118.099 102.133 -30.752 -99.200 -91.000 TYR 110 0.840 114.239 98.423 -25.797 -99.200 -91.000 PHE 133 1.000 121.795 93.603 -25.066 -99.200 -91.000 HIS 144 0.900 129.859 92.419 -12.998 -99.200 -91.000 HIS 145 0.900 123.275 86.122 -8.643 -99.200 -91.000 HIS 151 0.900 127.980 81.312 -19.268 -99.200 -91.000 TYR 166 0.840 135.311 65.767 -24.026 -99.200 -91.000 TYR 185 0.840 127.883 90.399 -20.276 -99.200 -91.000 TYR 206 0.840 131.997 69.543 -14.913 -99.200 -91.000 TYR 209 0.840 133.885 72.122 -23.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hoyE1 GLN 3 HA 0.01 0.05 0.19 -0.75 4.36 3.85 3hoyE1 GLN 3 HB2 0.01 -0.34 0.23 -0.04 2.15 2.01 3hoyE1 GLN 3 HB3 0.01 0.08 0.11 -0.04 2.02 2.17 3hoyE1 GLN 3 HG2 0.00 0.07 0.04 -0.04 2.40 2.48 3hoyE1 GLN 3 HG3 0.00 0.03 0.05 -0.04 2.39 2.43 3hoyE1 GLN 3 HE21 0.01 0.06 -0.09 -0.04 6.97 6.91 3hoyE1 GLN 3 HE22 0.01 0.01 -0.05 -0.04 7.69 7.61 3hoyE1 GLU 4 H 0.01 0.20 0.10 -0.55 8.60 8.37 3hoyE1 GLU 4 HA 0.02 0.05 0.49 -0.75 4.29 4.10 3hoyE1 GLU 4 HB2 0.01 0.03 0.15 -0.04 2.09 2.25 3hoyE1 GLU 4 HB3 0.02 0.02 0.22 -0.04 1.99 2.21 3hoyE1 GLU 4 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 3hoyE1 GLU 4 HG3 0.01 0.04 0.08 -0.04 2.34 2.43 3hoyE1 ASN 5 H 0.01 0.28 -0.92 -0.55 8.53 7.36 3hoyE1 ASN 5 HA 0.02 0.14 0.80 -0.75 4.76 4.97 3hoyE1 ASN 5 HB2 0.01 -0.02 -0.03 -0.04 2.88 2.80 3hoyE1 ASN 5 HB3 0.01 0.10 -0.04 -0.04 2.79 2.83 3hoyE1 ASN 5 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 3hoyE1 ASN 5 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 3hoyE1 GLU 6 H 0.02 0.62 0.17 -0.55 8.60 8.86 3hoyE1 GLU 6 HA 0.02 0.12 0.48 -0.75 4.29 4.15 3hoyE1 GLU 6 HB2 0.01 0.17 0.23 -0.04 2.09 2.46 3hoyE1 GLU 6 HB3 0.02 -0.05 0.15 -0.04 1.99 2.07 3hoyE1 GLU 6 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 3hoyE1 GLU 6 HG3 0.03 -0.07 -0.06 -0.04 2.34 2.20 3hoyE1 ARG 7 H 0.03 0.12 -0.17 -0.55 8.46 7.89 3hoyE1 ARG 7 HA 0.06 0.10 0.50 -0.75 4.34 4.25 3hoyE1 ARG 7 HB2 0.04 0.03 -0.01 -0.04 1.90 1.92 3hoyE1 ARG 7 HB3 0.04 0.04 0.08 -0.04 1.80 1.91 3hoyE1 ARG 7 HG2 0.03 -0.04 0.02 -0.04 1.67 1.63 3hoyE1 ARG 7 HG3 0.04 -0.26 0.06 -0.04 1.67 1.46 3hoyE1 ARG 7 HD2 0.03 0.00 0.02 -0.04 3.22 3.23 3hoyE1 ARG 7 HD3 0.02 0.05 0.07 -0.04 3.22 3.33 3hoyE1 ASN 8 H 0.04 0.22 -0.20 -0.55 8.53 8.04 3hoyE1 ASN 8 HA 0.06 -0.01 0.26 -0.75 4.76 4.32 3hoyE1 ASN 8 HB2 0.04 0.07 0.15 -0.04 2.88 3.10 3hoyE1 ASN 8 HB3 0.04 0.08 -0.01 -0.04 2.79 2.87 3hoyE1 ASN 8 HD21 0.03 -0.00 0.04 -0.04 7.03 7.06 3hoyE1 ASN 8 HD22 0.03 0.04 0.08 -0.04 7.74 7.85 3hoyE1 ILE 9 H 0.08 0.12 -1.29 -0.55 8.25 6.61 3hoyE1 ILE 9 HA 0.12 0.07 0.56 -0.75 4.18 4.17 3hoyE1 ILE 9 HB 0.08 0.12 0.18 -0.04 1.89 2.23 3hoyE1 ILE 9 HG12 0.03 -0.07 0.02 -0.04 1.49 1.43 3hoyE1 ILE 9 HG13 0.04 0.21 0.03 -0.04 1.21 1.45 3hoyE1 ILE 9 HG23 0.10 -0.02 -0.10 -0.04 0.93 0.86 3hoyE1 ILE 9 HD13 0.01 -0.03 0.08 -0.04 0.88 0.89 3hoyE1 SER 10 H 0.14 0.33 0.17 -0.55 8.46 8.55 3hoyE1 SER 10 HA 0.44 -0.01 0.39 -0.75 4.49 4.56 3hoyE1 SER 10 HB2 0.18 -0.01 0.20 -0.04 3.95 4.28 3hoyE1 SER 10 HB3 0.13 0.19 0.32 -0.04 3.93 4.53 3hoyE1 ARG 11 H 0.12 0.38 -0.34 -0.55 8.46 8.07 3hoyE1 ARG 11 HA 0.03 0.03 0.39 -0.75 4.34 4.04 3hoyE1 ARG 11 HB2 0.07 0.04 0.03 -0.04 1.90 2.00 3hoyE1 ARG 11 HB3 0.03 -0.02 -0.03 -0.04 1.80 1.74 3hoyE1 ARG 11 HG2 0.04 -0.01 -0.04 -0.04 1.67 1.62 3hoyE1 ARG 11 HG3 0.06 0.15 -0.16 -0.04 1.67 1.68 3hoyE1 ARG 11 HD2 0.03 -0.03 -0.10 -0.04 3.22 3.08 3hoyE1 ARG 11 HD3 0.04 0.01 -0.04 -0.04 3.22 3.19 3hoyE1 LEU 12 H 0.11 0.32 -0.08 -0.55 8.37 8.18 3hoyE1 LEU 12 HA 0.08 -0.05 0.25 -0.75 4.35 3.88 3hoyE1 LEU 12 HB2 0.10 -0.00 0.14 -0.04 1.64 1.84 3hoyE1 LEU 12 HB3 0.18 0.12 0.07 -0.04 1.64 1.97 3hoyE1 LEU 12 HG 0.05 0.05 -0.10 -0.04 1.64 1.59 3hoyE1 LEU 12 HD13 0.13 -0.02 -0.01 -0.04 0.93 0.99 3hoyE1 LEU 12 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 3hoyE1 TRP 13 H 0.26 0.42 -0.71 -0.55 7.97 7.39 3hoyE1 TRP 13 HA -0.84 0.06 0.48 -0.75 4.62 3.56 3hoyE1 TRP 13 HB2 -0.20 -0.05 -0.03 -0.04 3.23 2.92 3hoyE1 TRP 13 HB3 -0.07 0.20 0.13 -0.04 3.23 3.46 3hoyE1 TRP 13 HD1 -0.71 0.00 -0.01 -0.04 7.22 6.47 3hoyE1 TRP 13 HE1 -0.07 0.51 -0.10 -0.04 10.20 10.50 3hoyE1 TRP 13 HE3 0.00 0.06 0.12 -0.04 7.59 7.73 3hoyE1 TRP 13 HZ2 -0.01 -0.00 -0.11 -0.04 7.44 7.28 3hoyE1 TRP 13 HZ3 0.01 -0.03 0.04 -0.04 7.13 7.11 3hoyE1 TRP 13 HH2 0.00 -0.03 0.02 -0.04 7.19 7.15 3hoyE1 ARG 14 H -0.11 0.57 0.20 -0.55 8.46 8.57 3hoyE1 ARG 14 HA -0.78 -0.03 0.43 -0.75 4.34 3.20 3hoyE1 ARG 14 HB2 -0.17 -0.08 0.29 -0.04 1.90 1.90 3hoyE1 ARG 14 HB3 -0.32 0.08 0.16 -0.04 1.80 1.68 3hoyE1 ARG 14 HG2 -0.56 -0.07 0.15 -0.04 1.67 1.14 3hoyE1 ARG 14 HG3 -0.07 0.10 0.05 -0.04 1.67 1.71 3hoyE1 ARG 14 HD2 -0.31 -0.02 0.04 -0.04 3.22 2.89 3hoyE1 ARG 14 HD3 -0.09 -0.09 -0.01 -0.04 3.22 2.98 3hoyE1 ALA 15 H -0.08 0.55 -0.02 -0.55 8.40 8.31 3hoyE1 ALA 15 HA -0.06 0.19 -0.17 -0.75 4.34 3.55 3hoyE1 ALA 15 HB3 0.03 -0.03 -0.14 -0.04 1.41 1.23 3hoyE1 PHE 16 H 0.06 0.30 -0.86 -0.55 8.34 7.29 3hoyE1 PHE 16 HA 0.09 -0.08 0.37 -0.75 4.62 4.25 3hoyE1 PHE 16 HB2 -0.24 0.13 0.20 -0.04 3.15 3.20 3hoyE1 PHE 16 HB3 -0.33 0.30 0.30 -0.04 3.06 3.29 3hoyE1 PHE 16 HD2 -0.30 -0.02 -0.01 -0.04 7.28 6.91 3hoyE1 PHE 16 HE2 -0.18 0.03 -0.05 -0.04 7.38 7.14 3hoyE1 PHE 16 HZ -0.26 0.04 -0.01 -0.04 7.32 7.05 3hoyE1 ARG 17 H -0.23 0.64 0.17 -0.55 8.46 8.48 3hoyE1 ARG 17 HA -0.41 0.04 0.42 -0.75 4.34 3.64 3hoyE1 ARG 17 HB2 -0.24 0.02 0.09 -0.04 1.90 1.72 3hoyE1 ARG 17 HB3 -0.42 0.09 0.18 -0.04 1.80 1.60 3hoyE1 ARG 17 HG2 -0.41 0.14 0.15 -0.04 1.67 1.51 3hoyE1 ARG 17 HG3 -0.25 -0.03 -0.29 -0.04 1.67 1.05 3hoyE1 ARG 17 HD2 -0.44 -0.01 -0.03 -0.04 3.22 2.70 3hoyE1 ARG 17 HD3 -0.30 -0.06 -0.04 -0.04 3.22 2.78 3hoyE1 THR 18 H -0.20 0.66 -0.31 -0.55 8.28 7.89 3hoyE1 THR 18 HA -0.10 -0.09 0.37 -0.75 4.39 3.81 3hoyE1 THR 18 HB -0.09 0.26 -0.01 -0.04 4.32 4.44 3hoyE1 THR 18 HG23 0.02 -0.03 -0.19 -0.04 1.22 0.97 3hoyE1 VAL 19 H -0.09 0.59 -0.18 -0.55 8.24 8.01 3hoyE1 VAL 19 HA -0.12 -0.06 0.32 -0.75 4.13 3.52 3hoyE1 VAL 19 HB 0.07 0.18 0.08 -0.04 2.12 2.41 3hoyE1 VAL 19 HG13 -0.08 -0.04 -0.11 -0.04 0.97 0.69 3hoyE1 VAL 19 HG23 0.02 0.14 0.03 -0.04 0.95 1.10 3hoyE1 LYS 20 H -0.27 0.48 -0.32 -0.55 8.42 7.76 3hoyE1 LYS 20 HA -0.09 0.02 0.37 -0.75 4.32 3.86 3hoyE1 LYS 20 HB2 -0.29 0.27 0.24 -0.04 1.87 2.06 3hoyE1 LYS 20 HB3 -0.24 -0.11 -0.08 -0.04 1.79 1.31 3hoyE1 LYS 20 HG2 -0.92 0.09 -0.05 -0.04 1.46 0.54 3hoyE1 LYS 20 HG3 -0.65 0.13 0.03 -0.04 1.46 0.94 3hoyE1 LYS 20 HD2 -0.46 -0.09 -0.07 -0.04 1.69 1.02 3hoyE1 LYS 20 HD3 -0.49 -0.05 -0.09 -0.04 1.68 1.01 3hoyE1 LYS 20 HE2 -1.10 0.00 -0.06 -0.04 2.99 1.79 3hoyE1 LYS 20 HE3 -0.61 0.10 0.00 -0.04 2.99 2.44 3hoyE1 GLU 21 H -0.12 0.72 0.08 -0.55 8.60 8.72 3hoyE1 GLU 21 HA -0.02 -0.05 0.32 -0.75 4.29 3.78 3hoyE1 GLU 21 HB2 0.04 0.11 0.13 -0.04 2.09 2.33 3hoyE1 GLU 21 HB3 0.13 -0.07 0.00 -0.04 1.99 2.01 3hoyE1 GLU 21 HG2 -0.01 -0.08 0.01 -0.04 2.34 2.22 3hoyE1 GLU 21 HG3 -0.09 0.42 0.04 -0.04 2.34 2.67 3hoyE1 MET 22 H -0.11 0.74 -0.24 -0.55 8.47 8.31 3hoyE1 MET 22 HA -0.72 -0.05 0.34 -0.75 4.52 3.34 3hoyE1 MET 22 HB2 -0.43 -0.08 0.06 -0.04 2.15 1.66 3hoyE1 MET 22 HB3 -0.26 0.13 0.08 -0.04 2.03 1.93 3hoyE1 MET 22 HG2 -0.37 0.01 -0.31 -0.04 2.63 1.92 3hoyE1 MET 22 HG3 -0.96 0.04 0.05 -0.04 2.56 1.65 3hoyE1 MET 22 HE3 -0.18 0.03 -0.11 -0.04 2.10 1.80 3hoyE1 VAL 23 H -0.10 0.51 -0.25 -0.55 8.24 7.84 3hoyE1 VAL 23 HA -0.00 0.00 0.28 -0.75 4.13 3.65 3hoyE1 VAL 23 HB 0.08 0.10 0.09 -0.04 2.12 2.35 3hoyE1 VAL 23 HG13 0.28 -0.04 -0.20 -0.04 0.97 0.97 3hoyE1 VAL 23 HG23 0.01 0.14 -0.00 -0.04 0.95 1.06 3hoyE1 LYS 24 H -0.03 0.65 -0.17 -0.55 8.42 8.31 3hoyE1 LYS 24 HA 0.04 0.16 0.45 -0.75 4.32 4.21 3hoyE1 LYS 24 HB2 -0.03 -0.06 -0.02 -0.04 1.87 1.73 3hoyE1 LYS 24 HB3 -0.02 0.06 0.13 -0.04 1.79 1.92 3hoyE1 LYS 24 HG2 0.01 0.04 -0.34 -0.04 1.46 1.13 3hoyE1 LYS 24 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.42 3hoyE1 LYS 24 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.59 3hoyE1 LYS 24 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 3hoyE1 LYS 24 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3hoyE1 LYS 24 HE3 -0.05 0.06 -0.20 -0.04 2.99 2.76 3hoyE1 ASP 25 H -0.03 0.70 0.06 -0.55 8.40 8.59 3hoyE1 ASP 25 HA 0.01 -0.06 0.35 -0.75 4.63 4.18 3hoyE1 ASP 25 HB2 -0.02 0.13 0.11 -0.04 2.71 2.89 3hoyE1 ASP 25 HB3 0.12 -0.06 -0.02 -0.04 2.70 2.70 3hoyE1 ARG 26 H -0.17 0.66 -0.38 -0.55 8.46 8.03 3hoyE1 ARG 26 HA -0.21 -0.04 0.30 -0.75 4.34 3.63 3hoyE1 ARG 26 HB2 -0.34 0.19 0.02 -0.04 1.90 1.73 3hoyE1 ARG 26 HB3 -0.47 -0.08 -0.05 -0.04 1.80 1.15 3hoyE1 ARG 26 HG2 -0.26 0.67 -0.12 -0.04 1.67 1.92 3hoyE1 ARG 26 HG3 -0.14 -0.18 -0.17 -0.04 1.67 1.14 3hoyE1 ARG 26 HD2 -0.19 -0.04 -0.01 -0.04 3.22 2.94 3hoyE1 ARG 26 HD3 -0.24 0.17 0.12 -0.04 3.22 3.23 3hoyE1 GLY 27 H -0.17 0.55 -0.55 -0.55 8.43 7.72 3hoyE1 GLY 27 HA2 -0.06 -0.07 0.29 -0.51 4.01 3.66 3hoyE1 GLY 27 HA3 -0.21 0.09 0.89 -0.51 4.01 4.28 3hoyE1 TYR 28 H -0.03 0.42 0.30 -0.55 8.29 8.44 3hoyE1 TYR 28 HA 0.06 0.06 0.87 -0.75 4.56 4.80 3hoyE1 TYR 28 HB2 0.00 0.28 -0.12 -0.04 3.06 3.17 3hoyE1 TYR 28 HB3 0.05 -0.09 -0.15 -0.04 2.98 2.75 3hoyE1 TYR 28 HD2 -0.02 -0.03 -0.20 -0.04 7.15 6.86 3hoyE1 TYR 28 HE2 -0.05 0.08 -0.14 -0.04 6.85 6.71 3hoyE1 PHE 29 H 0.33 1.13 0.37 -0.55 8.34 9.62 3hoyE1 PHE 29 HA 0.06 0.02 0.70 -0.75 4.62 4.66 3hoyE1 PHE 29 HB2 0.06 -0.02 0.02 -0.04 3.15 3.17 3hoyE1 PHE 29 HB3 0.05 -0.02 0.18 -0.04 3.06 3.24 3hoyE1 PHE 29 HD2 0.03 0.02 0.00 -0.04 7.28 7.29 3hoyE1 PHE 29 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 3hoyE1 PHE 29 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.23 3hoyE1 ILE 30 H -0.14 0.32 0.25 -0.55 8.25 8.13 3hoyE1 ILE 30 HA -0.38 0.07 0.62 -0.75 4.18 3.73 3hoyE1 ILE 30 HB -0.07 0.01 -0.11 -0.04 1.89 1.67 3hoyE1 ILE 30 HG12 -0.09 0.09 0.05 -0.04 1.49 1.49 3hoyE1 ILE 30 HG13 0.03 -0.04 -0.85 -0.04 1.21 0.30 3hoyE1 ILE 30 HG23 -0.17 0.01 -0.21 -0.04 0.93 0.52 3hoyE1 ILE 30 HD13 0.02 0.01 -0.15 -0.04 0.88 0.72 3hoyE1 THR 31 H -0.30 0.14 0.12 -0.55 8.28 7.70 3hoyE1 THR 31 HA -0.15 0.20 0.66 -0.75 4.39 4.34 3hoyE1 THR 31 HB -0.08 0.03 0.16 -0.04 4.32 4.39 3hoyE1 THR 31 HG23 -0.24 0.06 0.05 -0.04 1.22 1.05 3hoyE1 GLN 32 H -0.04 0.20 0.19 -0.55 8.47 8.27 3hoyE1 GLN 32 HA -0.04 0.16 0.38 -0.75 4.36 4.10 3hoyE1 GLN 32 HB2 -0.01 0.05 0.15 -0.04 2.15 2.30 3hoyE1 GLN 32 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 3hoyE1 GLN 32 HG2 0.00 0.02 0.03 -0.04 2.40 2.41 3hoyE1 GLN 32 HG3 -0.00 -0.01 0.01 -0.04 2.39 2.35 3hoyE1 GLN 32 HE21 0.00 0.04 0.02 -0.04 6.97 6.99 3hoyE1 GLN 32 HE22 -0.00 -0.03 0.08 -0.04 7.69 7.69 3hoyE1 GLU 33 H -0.04 -0.02 -0.32 -0.55 8.60 7.68 3hoyE1 GLU 33 HA -0.00 0.16 0.43 -0.75 4.29 4.13 3hoyE1 GLU 33 HB2 -0.03 -0.08 0.06 -0.04 2.09 2.00 3hoyE1 GLU 33 HB3 -0.00 0.10 -0.06 -0.04 1.99 1.99 3hoyE1 GLU 33 HG2 0.00 0.05 0.00 -0.04 2.34 2.36 3hoyE1 GLU 33 HG3 0.00 0.06 -0.02 -0.04 2.34 2.35 3hoyE1 GLU 34 H -0.07 -0.04 -0.13 -0.55 8.60 7.81 3hoyE1 GLU 34 HA -0.04 0.07 0.23 -0.75 4.29 3.80 3hoyE1 GLU 34 HB2 -0.13 -0.16 0.14 -0.04 2.09 1.90 3hoyE1 GLU 34 HB3 -0.17 0.10 -0.01 -0.04 1.99 1.88 3hoyE1 GLU 34 HG2 -0.20 0.09 0.07 -0.04 2.34 2.26 3hoyE1 GLU 34 HG3 -0.10 0.01 0.07 -0.04 2.34 2.29 3hoyE1 VAL 35 H -0.07 -0.05 -1.39 -0.55 8.24 6.17 3hoyE1 VAL 35 HA -0.16 0.13 0.68 -0.75 4.13 4.03 3hoyE1 VAL 35 HB -0.05 0.09 0.10 -0.04 2.12 2.22 3hoyE1 VAL 35 HG13 -0.08 -0.00 -0.10 -0.04 0.97 0.75 3hoyE1 VAL 35 HG23 -0.10 0.06 -0.17 -0.04 0.95 0.70 3hoyE1 GLU 36 H -0.01 0.49 0.13 -0.55 8.60 8.66 3hoyE1 GLU 36 HA 0.04 0.04 0.34 -0.75 4.29 3.95 3hoyE1 GLU 36 HB2 0.03 -0.00 0.20 -0.04 2.09 2.27 3hoyE1 GLU 36 HB3 0.05 -0.08 0.21 -0.04 1.99 2.13 3hoyE1 GLU 36 HG2 0.01 -0.02 0.03 -0.04 2.34 2.31 3hoyE1 GLU 36 HG3 -0.00 0.16 0.16 -0.04 2.34 2.62 3hoyE1 LEU 37 H 0.08 0.50 -1.03 -0.55 8.37 7.37 3hoyE1 LEU 37 HA 0.11 -0.03 0.37 -0.75 4.35 4.05 3hoyE1 LEU 37 HB2 0.12 -0.06 -0.08 -0.04 1.64 1.58 3hoyE1 LEU 37 HB3 0.17 0.15 0.00 -0.04 1.64 1.92 3hoyE1 LEU 37 HG 0.33 -0.02 -0.08 -0.04 1.64 1.83 3hoyE1 LEU 37 HD13 0.17 0.00 -0.37 -0.04 0.93 0.69 3hoyE1 LEU 37 HD23 0.38 0.00 -0.05 -0.04 0.89 1.18 3hoyE1 PRO 38 HA 0.30 0.04 0.28 -0.51 4.44 4.56 3hoyE1 PRO 38 HB2 -0.02 -0.19 0.05 -0.04 2.28 2.08 3hoyE1 PRO 38 HB3 0.07 0.09 0.15 -0.04 2.02 2.29 3hoyE1 PRO 38 HG2 0.02 -0.12 -0.02 -0.04 2.03 1.87 3hoyE1 PRO 38 HG3 0.03 0.04 0.07 -0.04 2.03 2.14 3hoyE1 PRO 38 HD2 0.08 0.06 0.19 -0.04 3.68 3.97 3hoyE1 PRO 38 HD3 0.09 0.32 0.33 -0.04 3.65 4.34 3hoyE1 LEU 39 H -0.44 0.11 0.14 -0.55 8.37 7.63 3hoyE1 LEU 39 HA -1.93 0.18 0.41 -0.75 4.35 2.26 3hoyE1 LEU 39 HB2 -2.28 0.06 0.14 -0.04 1.64 -0.48 3hoyE1 LEU 39 HB3 -0.58 -0.09 0.17 -0.04 1.64 1.10 3hoyE1 LEU 39 HG -0.35 -0.01 -0.18 -0.04 1.64 1.05 3hoyE1 LEU 39 HD13 -0.45 0.01 0.00 -0.04 0.93 0.44 3hoyE1 LEU 39 HD23 -0.13 0.01 0.03 -0.04 0.89 0.76 3hoyE1 GLU 40 H -0.24 0.07 -0.04 -0.55 8.60 7.84 3hoyE1 GLU 40 HA -0.14 0.06 0.37 -0.75 4.29 3.82 3hoyE1 GLU 40 HB2 -0.08 -0.07 0.11 -0.04 2.09 2.02 3hoyE1 GLU 40 HB3 -0.07 0.08 -0.01 -0.04 1.99 1.95 3hoyE1 GLU 40 HG2 -0.11 -0.05 0.08 -0.04 2.34 2.23 3hoyE1 GLU 40 HG3 -0.06 0.05 0.04 -0.04 2.34 2.33 3hoyE1 ASP 41 H -0.06 0.05 -0.16 -0.55 8.40 7.68 3hoyE1 ASP 41 HA -0.04 0.04 0.25 -0.75 4.63 4.13 3hoyE1 ASP 41 HB2 0.03 0.07 -0.11 -0.04 2.71 2.66 3hoyE1 ASP 41 HB3 0.02 0.07 -0.01 -0.04 2.70 2.74 3hoyE1 PHE 42 H -0.02 0.09 -1.13 -0.55 8.34 6.73 3hoyE1 PHE 42 HA 0.04 0.07 0.36 -0.75 4.62 4.34 3hoyE1 PHE 42 HB2 -0.09 0.16 -0.03 -0.04 3.15 3.15 3hoyE1 PHE 42 HB3 -0.47 0.14 0.18 -0.04 3.06 2.87 3hoyE1 PHE 42 HD2 -0.12 0.01 -0.06 -0.04 7.28 7.06 3hoyE1 PHE 42 HE2 -0.62 -0.02 -0.13 -0.04 7.38 6.57 3hoyE1 PHE 42 HZ -0.32 -0.06 -0.19 -0.04 7.32 6.71 3hoyE1 LYS 43 H -0.17 0.56 0.12 -0.55 8.42 8.38 3hoyE1 LYS 43 HA -0.44 -0.08 0.30 -0.75 4.32 3.35 3hoyE1 LYS 43 HB2 -0.14 -0.08 0.15 -0.04 1.87 1.76 3hoyE1 LYS 43 HB3 -0.15 -0.08 0.02 -0.04 1.79 1.54 3hoyE1 LYS 43 HG2 -0.15 -0.01 0.05 -0.04 1.46 1.30 3hoyE1 LYS 43 HG3 -0.16 0.13 0.21 -0.04 1.46 1.59 3hoyE1 LYS 43 HD2 -0.12 -0.09 -0.08 -0.04 1.69 1.36 3hoyE1 LYS 43 HD3 -0.10 -0.02 0.00 -0.04 1.68 1.53 3hoyE1 LYS 43 HE2 -0.09 -0.00 -0.02 -0.04 2.99 2.84 3hoyE1 LYS 43 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 3hoyE1 ALA 44 H -0.14 0.28 -0.15 -0.55 8.40 7.84 3hoyE1 ALA 44 HA -0.13 -0.03 0.38 -0.75 4.34 3.81 3hoyE1 ALA 44 HB3 -0.09 -0.01 0.07 -0.04 1.41 1.34 3hoyE1 LYS 45 H -0.21 0.05 0.36 -0.55 8.42 8.06 3hoyE1 LYS 45 HA -0.25 -0.03 0.41 -0.75 4.32 3.69 3hoyE1 LYS 45 HB2 -0.14 0.42 -0.08 -0.04 1.87 2.03 3hoyE1 LYS 45 HB3 -0.17 0.15 -0.05 -0.04 1.79 1.68 3hoyE1 LYS 45 HG2 -0.91 -0.04 -0.05 -0.04 1.46 0.42 3hoyE1 LYS 45 HG3 -0.27 -0.08 0.12 -0.04 1.46 1.19 3hoyE1 LYS 45 HD2 0.03 0.06 0.00 -0.04 1.69 1.74 3hoyE1 LYS 45 HD3 0.31 -0.00 -0.03 -0.04 1.68 1.92 3hoyE1 LYS 45 HE2 -0.12 0.02 -0.00 -0.04 2.99 2.85 3hoyE1 LYS 45 HE3 -0.05 -0.07 0.01 -0.04 2.99 2.84 3hoyE1 TYR 46 H -0.25 0.46 0.26 -0.55 8.29 8.21 3hoyE1 TYR 46 HA -0.16 0.28 1.02 -0.75 4.56 4.95 3hoyE1 TYR 46 HB2 -0.49 -0.00 -0.02 -0.04 3.06 2.50 3hoyE1 TYR 46 HB3 -0.21 -0.12 0.05 -0.04 2.98 2.65 3hoyE1 TYR 46 HD2 -0.33 0.04 -0.25 -0.04 7.15 6.57 3hoyE1 TYR 46 HE2 -0.01 0.16 0.04 -0.04 6.85 7.00 3hoyE1 CYS 47 H -0.17 0.15 0.18 -0.55 8.50 8.11 3hoyE1 CYS 47 HA -0.08 0.11 0.40 -0.75 4.58 4.25 3hoyE1 CYS 47 HB2 -0.13 0.11 -0.06 -0.04 2.97 2.85 3hoyE1 CYS 47 HB3 -0.08 -0.30 -0.13 -0.04 2.97 2.42 3hoyE1 ASP 48 H -0.05 -0.05 0.05 -0.55 8.40 7.80 3hoyE1 ASP 48 HA -0.04 0.28 0.76 -0.75 4.63 4.87 3hoyE1 ASP 48 HB2 -0.02 0.02 0.18 -0.04 2.71 2.85 3hoyE1 ASP 48 HB3 -0.02 0.13 0.09 -0.04 2.70 2.86 3hoyE1 SER 49 H -0.02 0.06 0.16 -0.55 8.46 8.11 3hoyE1 SER 49 HA -0.03 0.29 0.85 -0.75 4.49 4.85 3hoyE1 SER 49 HB2 -0.02 0.06 0.04 -0.04 3.95 3.99 3hoyE1 SER 49 HB3 -0.02 0.05 0.05 -0.04 3.93 3.97 3hoyE1 MET 50 H -0.02 0.05 0.11 -0.55 8.47 8.07 3hoyE1 MET 50 HA -0.02 0.17 0.40 -0.75 4.52 4.31 3hoyE1 MET 50 HB2 -0.01 -0.01 0.09 -0.04 2.15 2.19 3hoyE1 MET 50 HB3 -0.01 -0.04 0.01 -0.04 2.03 1.95 3hoyE1 MET 50 HG2 -0.01 -0.01 0.01 -0.04 2.63 2.58 3hoyE1 MET 50 HG3 -0.01 0.05 0.04 -0.04 2.56 2.61 3hoyE1 MET 50 HE3 -0.01 0.01 0.06 -0.04 2.10 2.12 3hoyE1 GLY 51 H -0.04 -0.07 -0.83 -0.55 8.43 6.95 3hoyE1 GLY 51 HA2 -0.06 0.03 0.11 -0.51 4.01 3.58 3hoyE1 GLY 51 HA3 -0.04 0.19 0.59 -0.51 4.01 4.25 3hoyE1 ARG 52 H -0.04 -0.14 -0.01 -0.55 8.46 7.72 3hoyE1 ARG 52 HA -0.02 0.30 0.80 -0.75 4.34 4.67 3hoyE1 ARG 52 HB2 -0.01 -0.15 0.03 -0.04 1.90 1.73 3hoyE1 ARG 52 HB3 -0.00 0.10 -0.02 -0.04 1.80 1.84 3hoyE1 ARG 52 HG2 -0.00 0.09 -0.09 -0.04 1.67 1.63 3hoyE1 ARG 52 HG3 -0.01 0.01 -0.81 -0.04 1.67 0.82 3hoyE1 ARG 52 HD2 -0.00 -0.11 -0.09 -0.04 3.22 2.98 3hoyE1 ARG 52 HD3 0.00 0.02 -0.06 -0.04 3.22 3.15 3hoyE1 PRO 53 HA -0.07 0.15 0.26 -0.51 4.44 4.26 3hoyE1 PRO 53 HB2 0.01 -0.02 -0.08 -0.04 2.28 2.14 3hoyE1 PRO 53 HB3 -0.03 0.08 -0.01 -0.04 2.02 2.01 3hoyE1 PRO 53 HG2 0.02 -0.01 0.07 -0.04 2.03 2.07 3hoyE1 PRO 53 HG3 0.04 0.09 0.04 -0.04 2.03 2.16 3hoyE1 PRO 53 HD2 -0.01 0.13 0.23 -0.04 3.68 3.99 3hoyE1 PRO 53 HD3 -0.03 0.17 0.04 -0.04 3.65 3.78 3hoyE1 GLN 54 H -0.01 1.13 0.32 -0.55 8.47 9.37 3hoyE1 GLN 54 HA 0.02 0.06 0.92 -0.75 4.36 4.61 3hoyE1 GLN 54 HB2 0.02 0.10 0.24 -0.04 2.15 2.47 3hoyE1 GLN 54 HB3 0.02 -0.11 0.12 -0.04 2.02 2.01 3hoyE1 GLN 54 HG2 -0.01 0.06 -0.19 -0.04 2.40 2.22 3hoyE1 GLN 54 HG3 -0.02 0.12 -0.24 -0.04 2.39 2.20 3hoyE1 GLN 54 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.85 3hoyE1 GLN 54 HE22 -0.01 0.08 -0.06 -0.04 7.69 7.66 3hoyE1 ARG 55 H 0.02 0.27 -0.07 -0.55 8.46 8.13 3hoyE1 ARG 55 HA -0.07 0.14 0.29 -0.75 4.34 3.95 3hoyE1 ARG 55 HB2 0.06 -0.10 -0.37 -0.04 1.90 1.46 3hoyE1 ARG 55 HB3 0.09 -0.05 -0.34 -0.04 1.80 1.46 3hoyE1 ARG 55 HG2 0.04 0.05 -0.07 -0.04 1.67 1.65 3hoyE1 ARG 55 HG3 0.03 0.03 -0.09 -0.04 1.67 1.59 3hoyE1 ARG 55 HD2 0.06 -0.02 -0.07 -0.04 3.22 3.14 3hoyE1 ARG 55 HD3 0.08 0.01 -0.08 -0.04 3.22 3.19 3hoyE1 LYS 56 H 0.07 0.06 -0.31 -0.55 8.42 7.68 3hoyE1 LYS 56 HA 0.13 0.08 0.41 -0.75 4.32 4.18 3hoyE1 LYS 56 HB2 0.08 0.09 -0.01 -0.04 1.87 1.99 3hoyE1 LYS 56 HB3 0.11 0.05 0.09 -0.04 1.79 1.99 3hoyE1 LYS 56 HG2 0.10 -0.07 0.09 -0.04 1.46 1.53 3hoyE1 LYS 56 HG3 0.07 -0.14 0.09 -0.04 1.46 1.44 3hoyE1 LYS 56 HD2 0.05 0.06 0.02 -0.04 1.69 1.78 3hoyE1 LYS 56 HD3 0.07 0.05 0.02 -0.04 1.68 1.77 3hoyE1 LYS 56 HE2 0.06 -0.05 0.02 -0.04 2.99 2.97 3hoyE1 LYS 56 HE3 0.05 -0.01 0.06 -0.04 2.99 3.05 3hoyE1 MET 57 H 0.08 0.44 -0.41 -0.55 8.47 8.04 3hoyE1 MET 57 HA 0.13 0.13 0.69 -0.75 4.52 4.71 3hoyE1 MET 57 HB2 0.09 0.19 0.18 -0.04 2.15 2.57 3hoyE1 MET 57 HB3 0.04 0.06 0.16 -0.04 2.03 2.26 3hoyE1 MET 57 HG2 0.01 0.03 0.05 -0.04 2.63 2.68 3hoyE1 MET 57 HG3 0.07 -0.06 -0.10 -0.04 2.56 2.43 3hoyE1 MET 57 HE3 0.05 -0.05 -0.05 -0.04 2.10 2.01 3hoyE1 MET 58 H 0.02 0.45 -0.15 -0.55 8.47 8.24 3hoyE1 MET 58 HA -0.06 0.14 0.62 -0.75 4.52 4.46 3hoyE1 MET 58 HB2 -0.52 -0.04 0.14 -0.04 2.15 1.69 3hoyE1 MET 58 HB3 -1.20 0.01 -0.00 -0.04 2.03 0.79 3hoyE1 MET 58 HG2 -1.00 0.08 -0.07 -0.04 2.63 1.59 3hoyE1 MET 58 HG3 -0.23 -0.10 -0.05 -0.04 2.56 2.14 3hoyE1 MET 58 HE3 -0.61 0.03 -0.11 -0.04 2.10 1.37 3hoyE1 SER 59 H 0.07 0.11 0.01 -0.55 8.46 8.10 3hoyE1 SER 59 HA 0.04 -0.03 0.38 -0.75 4.49 4.13 3hoyE1 SER 59 HB2 0.28 0.05 0.04 -0.04 3.95 4.28 3hoyE1 SER 59 HB3 -0.18 0.06 0.22 -0.04 3.93 3.99 3hoyE1 PHE 60 H -1.11 0.59 0.41 -0.55 8.34 7.68 3hoyE1 PHE 60 HA 0.01 -0.01 0.49 -0.75 4.62 4.35 3hoyE1 PHE 60 HB2 0.04 -0.06 0.22 -0.04 3.15 3.30 3hoyE1 PHE 60 HB3 0.01 0.43 -0.18 -0.04 3.06 3.29 3hoyE1 PHE 60 HD2 0.02 0.28 -0.19 -0.04 7.28 7.35 3hoyE1 PHE 60 HE2 -0.01 -0.03 -0.20 -0.04 7.38 7.09 3hoyE1 PHE 60 HZ -0.12 -0.00 -0.17 -0.04 7.32 6.98 3hoyE1 GLN 61 H 0.39 0.14 0.23 -0.55 8.47 8.68 3hoyE1 GLN 61 HA -0.03 0.17 1.07 -0.75 4.36 4.81 3hoyE1 GLN 61 HB2 0.70 -0.05 0.08 -0.04 2.15 2.83 3hoyE1 GLN 61 HB3 0.27 -0.05 0.10 -0.04 2.02 2.30 3hoyE1 GLN 61 HG2 -0.07 -0.01 0.04 -0.04 2.40 2.32 3hoyE1 GLN 61 HG3 -0.21 0.29 0.20 -0.04 2.39 2.63 3hoyE1 GLN 61 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 3hoyE1 GLN 61 HE22 0.06 -0.05 -0.04 -0.04 7.69 7.63 3hoyE1 ALA 62 H -0.16 0.67 0.37 -0.55 8.40 8.74 3hoyE1 ALA 62 HA 0.07 0.10 0.72 -0.75 4.34 4.47 3hoyE1 ALA 62 HB3 0.02 0.02 -0.11 -0.04 1.41 1.30 3hoyE1 ASN 63 H 0.06 0.19 0.22 -0.55 8.53 8.46 3hoyE1 ASN 63 HA -0.14 0.30 1.24 -0.75 4.76 5.41 3hoyE1 ASN 63 HB2 0.11 -0.08 0.06 -0.04 2.88 2.93 3hoyE1 ASN 63 HB3 0.05 0.15 -0.00 -0.04 2.79 2.94 3hoyE1 ASN 63 HD21 0.03 0.01 -0.06 -0.04 7.03 6.97 3hoyE1 ASN 63 HD22 0.08 -0.04 -0.03 -0.04 7.74 7.71 3hoyE1 PRO 64 HA 0.37 0.16 0.56 -0.51 4.44 5.02 3hoyE1 PRO 64 HB2 0.10 -0.06 0.20 -0.04 2.28 2.48 3hoyE1 PRO 64 HB3 0.16 0.10 0.10 -0.04 2.02 2.34 3hoyE1 PRO 64 HG2 0.09 0.13 0.03 -0.04 2.03 2.24 3hoyE1 PRO 64 HG3 0.24 0.25 0.04 -0.04 2.03 2.52 3hoyE1 PRO 64 HD2 0.03 0.04 0.21 -0.04 3.68 3.92 3hoyE1 PRO 64 HD3 -0.08 0.09 0.32 -0.04 3.65 3.95 3hoyE1 THR 65 H 0.21 0.25 0.22 -0.55 8.28 8.41 3hoyE1 THR 65 HA 0.07 0.01 0.27 -0.75 4.39 3.98 3hoyE1 THR 65 HB 0.14 -0.09 0.07 -0.04 4.32 4.41 3hoyE1 THR 65 HG23 0.19 0.10 -0.54 -0.04 1.22 0.93 3hoyE1 GLU 66 H -0.05 0.06 0.13 -0.55 8.60 8.19 3hoyE1 GLU 66 HA -0.02 0.15 0.39 -0.75 4.29 4.05 3hoyE1 GLU 66 HB2 -0.02 -0.14 0.20 -0.04 2.09 2.09 3hoyE1 GLU 66 HB3 -0.02 0.05 0.02 -0.04 1.99 2.00 3hoyE1 GLU 66 HG2 -0.14 0.01 0.10 -0.04 2.34 2.27 3hoyE1 GLU 66 HG3 -0.08 -0.02 0.07 -0.04 2.34 2.27 3hoyE1 GLU 67 H 0.03 0.05 -0.02 -0.55 8.60 8.11 3hoyE1 GLU 67 HA 0.02 0.05 0.37 -0.75 4.29 3.97 3hoyE1 GLU 67 HB2 0.05 -0.03 0.12 -0.04 2.09 2.19 3hoyE1 GLU 67 HB3 0.06 0.08 -0.00 -0.04 1.99 2.09 3hoyE1 GLU 67 HG2 0.02 0.01 0.04 -0.04 2.34 2.36 3hoyE1 GLU 67 HG3 0.02 -0.02 0.06 -0.04 2.34 2.36 3hoyE1 SER 68 H 0.10 0.05 -0.17 -0.55 8.46 7.89 3hoyE1 SER 68 HA 0.29 -0.08 0.35 -0.75 4.49 4.29 3hoyE1 SER 68 HB2 0.13 0.16 -0.06 -0.04 3.95 4.14 3hoyE1 SER 68 HB3 0.12 0.08 0.12 -0.04 3.93 4.21 3hoyE1 ILE 69 H 0.09 0.35 -0.56 -0.55 8.25 7.57 3hoyE1 ILE 69 HA 0.11 0.24 0.49 -0.75 4.18 4.27 3hoyE1 ILE 69 HB 0.04 -0.05 0.06 -0.04 1.89 1.89 3hoyE1 ILE 69 HG12 0.07 -0.03 0.06 -0.04 1.49 1.55 3hoyE1 ILE 69 HG13 0.07 0.15 0.06 -0.04 1.21 1.44 3hoyE1 ILE 69 HG23 0.05 -0.03 0.10 -0.04 0.93 1.00 3hoyE1 ILE 69 HD13 0.02 -0.05 0.05 -0.04 0.88 0.85 3hoyE1 SER 70 H 0.04 1.26 0.08 -0.55 8.46 9.29 3hoyE1 SER 70 HA -0.01 -0.01 0.41 -0.75 4.49 4.13 3hoyE1 SER 70 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.01 3hoyE1 SER 70 HB3 -0.02 -0.09 0.14 -0.04 3.93 3.92 3hoyE1 LYS 71 H -0.13 0.10 -0.08 -0.55 8.42 7.76 3hoyE1 LYS 71 HA -0.27 -0.04 0.41 -0.75 4.32 3.66 3hoyE1 LYS 71 HB2 -0.77 0.07 0.10 -0.04 1.87 1.23 3hoyE1 LYS 71 HB3 -1.42 -0.07 -0.03 -0.04 1.79 0.24 3hoyE1 LYS 71 HG2 -0.27 -0.07 0.07 -0.04 1.46 1.15 3hoyE1 LYS 71 HG3 -0.19 -0.01 0.03 -0.04 1.46 1.24 3hoyE1 LYS 71 HD2 -0.14 0.06 0.01 -0.04 1.69 1.58 3hoyE1 LYS 71 HD3 -0.33 -0.05 0.04 -0.04 1.68 1.29 3hoyE1 LYS 71 HE2 -0.09 -0.06 0.04 -0.04 2.99 2.83 3hoyE1 LYS 71 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.91 3hoyE1 PHE 72 H -0.05 0.53 -0.12 -0.55 8.34 8.15 3hoyE1 PHE 72 HA 0.02 0.06 0.88 -0.75 4.62 4.82 3hoyE1 PHE 72 HB2 0.02 0.07 0.08 -0.04 3.15 3.29 3hoyE1 PHE 72 HB3 0.02 -0.07 0.02 -0.04 3.06 2.99 3hoyE1 PHE 72 HD2 0.01 0.17 0.04 -0.04 7.28 7.46 3hoyE1 PHE 72 HE2 0.00 -0.05 -0.15 -0.04 7.38 7.14 3hoyE1 PHE 72 HZ 0.00 0.04 -0.06 -0.04 7.32 7.26 3hoyE1 PRO 73 HA 0.07 0.38 0.61 -0.51 4.44 5.00 3hoyE1 PRO 73 HB2 0.05 -0.15 0.19 -0.04 2.28 2.33 3hoyE1 PRO 73 HB3 0.04 0.02 0.13 -0.04 2.02 2.17 3hoyE1 PRO 73 HG2 0.03 -0.06 0.12 -0.04 2.03 2.07 3hoyE1 PRO 73 HG3 0.02 0.19 0.07 -0.04 2.03 2.27 3hoyE1 PRO 73 HD2 0.08 -0.06 0.21 -0.04 3.68 3.87 3hoyE1 PRO 73 HD3 0.03 0.30 0.17 -0.04 3.65 4.12 3hoyE1 ASP 74 H 0.08 0.07 0.04 -0.55 8.40 8.04 3hoyE1 ASP 74 HA 0.06 0.12 0.24 -0.75 4.63 4.29 3hoyE1 ASP 74 HB2 0.07 -0.01 0.00 -0.04 2.71 2.73 3hoyE1 ASP 74 HB3 0.05 0.01 0.13 -0.04 2.70 2.86 3hoyE1 MET 75 H 0.13 0.23 -1.04 -0.55 8.47 7.24 3hoyE1 MET 75 HA 0.06 -0.09 0.33 -0.75 4.52 4.07 3hoyE1 MET 75 HB2 0.05 -0.11 0.02 -0.04 2.15 2.07 3hoyE1 MET 75 HB3 0.12 0.14 0.08 -0.04 2.03 2.33 3hoyE1 MET 75 HG2 0.20 0.21 -0.18 -0.04 2.63 2.83 3hoyE1 MET 75 HG3 -0.04 -0.07 -0.05 -0.04 2.56 2.36 3hoyE1 MET 75 HE3 -0.59 -0.03 -0.10 -0.04 2.10 1.33 3hoyE1 GLY 76 H 0.08 0.02 0.27 -0.55 8.43 8.26 3hoyE1 GLY 76 HA2 0.06 0.07 0.36 -0.51 4.01 3.98 3hoyE1 GLY 76 HA3 0.07 -0.07 0.39 -0.51 4.01 3.89 3hoyE1 SER 77 H -0.01 0.10 0.24 -0.55 8.46 8.24 3hoyE1 SER 77 HA -0.23 0.21 0.99 -0.75 4.49 4.70 3hoyE1 SER 77 HB2 -0.15 -0.03 0.20 -0.04 3.95 3.93 3hoyE1 SER 77 HB3 -0.32 0.09 0.14 -0.04 3.93 3.80 3hoyE1 LEU 78 H -0.60 0.37 0.27 -0.55 8.37 7.87 3hoyE1 LEU 78 HA -0.11 0.28 1.01 -0.75 4.35 4.77 3hoyE1 LEU 78 HB2 -0.12 0.04 -0.08 -0.04 1.64 1.43 3hoyE1 LEU 78 HB3 -0.74 -0.01 0.02 -0.04 1.64 0.87 3hoyE1 LEU 78 HG -0.23 -0.02 -0.40 -0.04 1.64 0.95 3hoyE1 LEU 78 HD13 -0.00 0.02 -0.22 -0.04 0.93 0.68 3hoyE1 LEU 78 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.66 3hoyE1 TRP 79 H 0.06 0.50 0.37 -0.55 7.97 8.34 3hoyE1 TRP 79 HA -0.28 0.16 0.96 -0.75 4.62 4.71 3hoyE1 TRP 79 HB2 -0.17 0.04 -0.05 -0.04 3.23 3.02 3hoyE1 TRP 79 HB3 0.13 -0.00 0.14 -0.04 3.23 3.46 3hoyE1 TRP 79 HD1 0.11 -0.07 -0.21 -0.04 7.22 7.01 3hoyE1 TRP 79 HE1 0.24 -0.09 -0.16 -0.04 10.20 10.14 3hoyE1 TRP 79 HE3 -0.07 -0.00 -0.10 -0.04 7.59 7.37 3hoyE1 TRP 79 HZ2 0.20 -0.05 -0.04 -0.04 7.44 7.51 3hoyE1 TRP 79 HZ3 0.13 -0.05 -0.11 -0.04 7.13 7.06 3hoyE1 TRP 79 HH2 0.20 0.04 -0.13 -0.04 7.19 7.26 3hoyE1 VAL 80 H -1.24 0.81 0.38 -0.55 8.24 7.64 3hoyE1 VAL 80 HA -0.47 0.21 1.09 -0.75 4.13 4.21 3hoyE1 VAL 80 HB -1.16 0.07 0.12 -0.04 2.12 1.10 3hoyE1 VAL 80 HG13 -0.36 -0.02 -0.14 -0.04 0.97 0.41 3hoyE1 VAL 80 HG23 -0.56 -0.00 -0.17 -0.04 0.95 0.18 3hoyE1 GLU 81 H -0.41 0.77 0.38 -0.55 8.60 8.79 3hoyE1 GLU 81 HA -0.15 0.12 1.09 -0.75 4.29 4.60 3hoyE1 GLU 81 HB2 0.49 0.03 -0.17 -0.04 2.09 2.40 3hoyE1 GLU 81 HB3 0.04 -0.08 0.04 -0.04 1.99 1.96 3hoyE1 GLU 81 HG2 0.17 0.08 -0.22 -0.04 2.34 2.33 3hoyE1 GLU 81 HG3 0.37 0.04 0.11 -0.04 2.34 2.82 3hoyE1 PHE 82 H 0.30 0.18 0.19 -0.55 8.34 8.46 3hoyE1 PHE 82 HA -0.39 0.30 0.86 -0.75 4.62 4.64 3hoyE1 PHE 82 HB2 -0.10 0.06 0.06 -0.04 3.15 3.13 3hoyE1 PHE 82 HB3 -0.13 -0.04 0.05 -0.04 3.06 2.90 3hoyE1 PHE 82 HD2 -0.13 -0.09 -0.14 -0.04 7.28 6.88 3hoyE1 PHE 82 HE2 0.05 0.05 -0.20 -0.04 7.38 7.24 3hoyE1 PHE 82 HZ 0.21 0.07 -0.11 -0.04 7.32 7.45 3hoyE1 CYS 83 H -0.08 0.33 0.19 -0.55 8.50 8.39 3hoyE1 CYS 83 HA 0.10 0.22 0.98 -0.75 4.58 5.12 3hoyE1 CYS 83 HB2 0.06 0.11 -0.18 -0.04 2.97 2.92 3hoyE1 CYS 83 HB3 0.10 -0.05 0.11 -0.04 2.97 3.09 3hoyE1 ASP 84 H 0.10 0.22 0.09 -0.55 8.40 8.26 3hoyE1 ASP 84 HA 0.06 0.19 0.61 -0.75 4.63 4.74 3hoyE1 ASP 84 HB2 0.07 -0.06 0.15 -0.04 2.71 2.83 3hoyE1 ASP 84 HB3 0.06 0.08 0.16 -0.04 2.70 2.96 3hoyE1 GLU 85 H 0.10 0.03 -0.59 -0.55 8.60 7.59 3hoyE1 GLU 85 HA 0.06 0.28 0.75 -0.75 4.29 4.63 3hoyE1 GLU 85 HB2 0.12 -0.10 0.06 -0.04 2.09 2.13 3hoyE1 GLU 85 HB3 0.07 0.16 -0.11 -0.04 1.99 2.06 3hoyE1 GLU 85 HG2 0.07 0.10 -0.01 -0.04 2.34 2.46 3hoyE1 GLU 85 HG3 0.09 -0.06 -0.10 -0.04 2.34 2.23 3hoyE1 PRO 86 HA 0.07 -0.01 0.41 -0.51 4.44 4.40 3hoyE1 PRO 86 HB2 0.04 0.04 0.10 -0.04 2.28 2.42 3hoyE1 PRO 86 HB3 0.04 0.03 0.16 -0.04 2.02 2.21 3hoyE1 PRO 86 HG2 0.04 0.06 0.07 -0.04 2.03 2.15 3hoyE1 PRO 86 HG3 0.05 0.04 0.01 -0.04 2.03 2.08 3hoyE1 PRO 86 HD2 0.04 0.09 0.19 -0.04 3.68 3.95 3hoyE1 PRO 86 HD3 0.05 0.59 0.04 -0.04 3.65 4.29 3hoyE1 SER 87 H 0.07 0.37 -1.44 -0.55 8.46 6.91 3hoyE1 SER 87 HA 0.03 0.03 0.48 -0.75 4.49 4.27 3hoyE1 SER 87 HB2 0.02 0.25 0.07 -0.04 3.95 4.25 3hoyE1 SER 87 HB3 0.02 -0.07 -0.03 -0.04 3.93 3.81 3hoyE1 VAL 88 H 0.08 0.10 0.24 -0.55 8.24 8.11 3hoyE1 VAL 88 HA 0.08 0.06 0.63 -0.75 4.13 4.15 3hoyE1 VAL 88 HB 0.15 -0.01 0.02 -0.04 2.12 2.25 3hoyE1 VAL 88 HG13 0.00 0.02 0.01 -0.04 0.97 0.96 3hoyE1 VAL 88 HG23 0.34 -0.00 0.08 -0.04 0.95 1.33 3hoyE1 GLY 89 H 0.01 0.16 0.26 -0.55 8.43 8.32 3hoyE1 GLY 89 HA2 -0.03 -0.03 0.87 -0.51 4.01 4.32 3hoyE1 GLY 89 HA3 -0.01 0.13 0.36 -0.51 4.01 3.99 3hoyE1 VAL 90 H -0.02 0.16 0.17 -0.55 8.24 8.00 3hoyE1 VAL 90 HA -0.03 0.10 0.30 -0.75 4.13 3.75 3hoyE1 VAL 90 HB -0.02 -0.15 -0.26 -0.04 2.12 1.64 3hoyE1 VAL 90 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 3hoyE1 VAL 90 HG23 -0.01 0.07 -0.02 -0.04 0.95 0.95 3hoyE1 LYS 91 H -0.00 -0.05 -0.92 -0.55 8.42 6.89 3hoyE1 LYS 91 HA 0.01 0.24 0.65 -0.75 4.32 4.46 3hoyE1 LYS 91 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 3hoyE1 LYS 91 HB3 0.02 -0.17 0.18 -0.04 1.79 1.78 3hoyE1 LYS 91 HG2 0.02 0.02 -0.08 -0.04 1.46 1.38 3hoyE1 LYS 91 HG3 0.01 0.06 0.01 -0.04 1.46 1.50 3hoyE1 LYS 91 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 3hoyE1 LYS 91 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 3hoyE1 LYS 91 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 3hoyE1 LYS 91 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 3hoyE1 THR 92 H 0.02 0.10 0.14 -0.55 8.28 8.00 3hoyE1 THR 92 HA 0.05 0.12 0.37 -0.75 4.39 4.18 3hoyE1 THR 92 HB 0.06 -0.07 0.15 -0.04 4.32 4.42 3hoyE1 THR 92 HG23 0.14 0.02 0.03 -0.04 1.22 1.37 3hoyE1 MET 93 H -0.03 0.11 -0.82 -0.55 8.47 7.19 3hoyE1 MET 93 HA -0.13 0.08 0.48 -0.75 4.52 4.19 3hoyE1 MET 93 HB2 -0.12 -0.02 -0.11 -0.04 2.15 1.87 3hoyE1 MET 93 HB3 -0.04 0.09 -0.08 -0.04 2.03 1.96 3hoyE1 MET 93 HG2 -0.10 0.03 -0.22 -0.04 2.63 2.30 3hoyE1 MET 93 HG3 -0.02 0.11 -0.18 -0.04 2.56 2.43 3hoyE1 MET 93 HE3 -0.79 -0.03 -0.18 -0.04 2.10 1.07 3hoyE1 LYS 94 H 0.01 0.34 -0.12 -0.55 8.42 8.09 3hoyE1 LYS 94 HA 0.01 0.09 0.31 -0.75 4.32 3.98 3hoyE1 LYS 94 HB2 0.01 0.09 0.20 -0.04 1.87 2.13 3hoyE1 LYS 94 HB3 0.01 0.02 0.08 -0.04 1.79 1.87 3hoyE1 LYS 94 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 3hoyE1 LYS 94 HG3 0.00 -0.01 -0.06 -0.04 1.46 1.35 3hoyE1 LYS 94 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 3hoyE1 LYS 94 HD3 -0.00 0.01 0.05 -0.04 1.68 1.70 3hoyE1 LYS 94 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3hoyE1 LYS 94 HE3 -0.01 0.04 0.00 -0.04 2.99 2.98 3hoyE1 THR 95 H 0.05 0.07 -0.66 -0.55 8.28 7.19 3hoyE1 THR 95 HA 0.04 0.05 0.28 -0.75 4.39 4.02 3hoyE1 THR 95 HB 0.15 0.25 0.17 -0.04 4.32 4.84 3hoyE1 THR 95 HG23 0.13 -0.00 -0.10 -0.04 1.22 1.20 3hoyE1 PHE 96 H 0.25 0.34 0.01 -0.55 8.34 8.39 3hoyE1 PHE 96 HA 0.17 0.03 0.44 -0.75 4.62 4.50 3hoyE1 PHE 96 HB2 0.20 -0.02 0.09 -0.04 3.15 3.38 3hoyE1 PHE 96 HB3 -0.05 0.03 0.18 -0.04 3.06 3.17 3hoyE1 PHE 96 HD2 0.24 0.00 -0.14 -0.04 7.28 7.34 3hoyE1 PHE 96 HE2 0.31 0.04 -0.22 -0.04 7.38 7.47 3hoyE1 PHE 96 HZ 0.21 -0.05 -0.40 -0.04 7.32 7.04 3hoyE1 VAL 97 H 0.20 0.80 -0.02 -0.55 8.24 8.66 3hoyE1 VAL 97 HA -0.06 0.02 0.27 -0.75 4.13 3.60 3hoyE1 VAL 97 HB 0.02 0.01 -0.04 -0.04 2.12 2.08 3hoyE1 VAL 97 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 3hoyE1 VAL 97 HG23 0.11 0.05 -0.10 -0.04 0.95 0.97 3hoyE1 ILE 98 H -0.03 0.36 -0.59 -0.55 8.25 7.44 3hoyE1 ILE 98 HA -0.10 0.15 0.87 -0.75 4.18 4.35 3hoyE1 ILE 98 HB -0.04 0.09 0.07 -0.04 1.89 1.98 3hoyE1 ILE 98 HG12 -0.04 0.00 -0.09 -0.04 1.49 1.32 3hoyE1 ILE 98 HG13 -0.02 0.17 0.00 -0.04 1.21 1.32 3hoyE1 ILE 98 HG23 -0.07 -0.03 0.03 -0.04 0.93 0.83 3hoyE1 ILE 98 HD13 -0.02 -0.04 -0.03 -0.04 0.88 0.75 3hoyE1 HIS 99 H -0.05 0.39 0.05 -0.55 8.41 8.25 3hoyE1 HIS 99 HA -0.23 -0.02 0.43 -0.75 4.63 4.05 3hoyE1 HIS 99 HB2 -0.11 0.02 0.11 -0.04 3.26 3.23 3hoyE1 HIS 99 HB3 -0.33 0.13 0.23 -0.04 3.20 3.20 3hoyE1 HIS 99 HD2 -0.03 -0.05 -0.04 -0.04 6.97 6.82 3hoyE1 HIS 99 HE1 -0.66 0.02 -0.06 -0.04 7.75 7.00 3hoyE1 ILE 100 H -0.36 0.43 -0.34 -0.55 8.25 7.43 3hoyE1 ILE 100 HA -0.88 0.07 0.41 -0.75 4.18 3.03 3hoyE1 ILE 100 HB -0.40 0.12 -0.11 -0.04 1.89 1.46 3hoyE1 ILE 100 HG12 -0.04 0.00 -0.11 -0.04 1.49 1.30 3hoyE1 ILE 100 HG13 -0.73 -0.06 -0.16 -0.04 1.21 0.22 3hoyE1 ILE 100 HG23 -0.11 -0.00 -0.25 -0.04 0.93 0.53 3hoyE1 ILE 100 HD13 -0.33 -0.00 -0.13 -0.04 0.88 0.38 3hoyE1 GLN 101 H -0.21 0.05 -0.51 -0.55 8.47 7.25 3hoyE1 GLN 101 HA -0.13 0.12 0.46 -0.75 4.36 4.05 3hoyE1 GLN 101 HB2 -0.11 0.13 0.33 -0.04 2.15 2.45 3hoyE1 GLN 101 HB3 -0.11 -0.01 0.17 -0.04 2.02 2.03 3hoyE1 GLN 101 HG2 -0.06 -0.05 -0.03 -0.04 2.40 2.22 3hoyE1 GLN 101 HG3 -0.07 0.05 0.08 -0.04 2.39 2.42 3hoyE1 GLN 101 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 3hoyE1 GLN 101 HE22 -0.03 0.00 0.02 -0.04 7.69 7.64 3hoyE1 GLU 102 H -0.18 0.48 -0.04 -0.55 8.60 8.32 3hoyE1 GLU 102 HA -0.11 0.10 0.55 -0.75 4.29 4.08 3hoyE1 GLU 102 HB2 -0.17 -0.00 0.17 -0.04 2.09 2.04 3hoyE1 GLU 102 HB3 -0.12 -0.02 -0.01 -0.04 1.99 1.80 3hoyE1 GLU 102 HG2 -0.09 -0.00 0.01 -0.04 2.34 2.22 3hoyE1 GLU 102 HG3 -0.11 0.06 0.05 -0.04 2.34 2.30 3hoyE1 LYS 103 H -0.30 0.29 0.01 -0.55 8.42 7.87 3hoyE1 LYS 103 HA -0.17 -0.04 0.30 -0.75 4.32 3.65 3hoyE1 LYS 103 HB2 -1.04 0.06 0.06 -0.04 1.87 0.91 3hoyE1 LYS 103 HB3 -0.49 -0.05 0.02 -0.04 1.79 1.23 3hoyE1 LYS 103 HG2 -0.33 0.10 0.21 -0.04 1.46 1.40 3hoyE1 LYS 103 HG3 -0.24 -0.09 0.05 -0.04 1.46 1.14 3hoyE1 LYS 103 HD2 -0.08 -0.01 0.04 -0.04 1.69 1.60 3hoyE1 LYS 103 HD3 -0.16 -0.02 0.03 -0.04 1.68 1.50 3hoyE1 LYS 103 HE2 -0.25 -0.02 0.03 -0.04 2.99 2.70 3hoyE1 LYS 103 HE3 -0.30 -0.02 0.02 -0.04 2.99 2.65 3hoyE1 ASN 104 H -0.31 -0.06 -1.57 -0.55 8.53 6.04 3hoyE1 ASN 104 HA -0.12 0.14 0.31 -0.75 4.76 4.33 3hoyE1 ASN 104 HB2 -0.06 0.19 -0.07 -0.04 2.88 2.90 3hoyE1 ASN 104 HB3 0.02 -0.04 0.20 -0.04 2.79 2.93 3hoyE1 ASN 104 HD21 0.00 -0.07 0.04 -0.04 7.03 6.96 3hoyE1 ASN 104 HD22 0.00 -0.06 0.04 -0.04 7.74 7.69 3hoyE1 PHE 105 H -0.09 0.32 0.10 -0.55 8.34 8.11 3hoyE1 PHE 105 HA -0.01 0.15 0.83 -0.75 4.62 4.83 3hoyE1 PHE 105 HB2 -0.04 -0.03 -0.02 -0.04 3.15 3.02 3hoyE1 PHE 105 HB3 0.00 0.06 0.23 -0.04 3.06 3.32 3hoyE1 PHE 105 HD2 -0.03 0.15 -0.35 -0.04 7.28 7.01 3hoyE1 PHE 105 HE2 -0.37 0.01 -0.12 -0.04 7.38 6.86 3hoyE1 PHE 105 HZ -0.17 -0.05 -0.08 -0.04 7.32 6.98 3hoyE1 GLN 106 H 0.16 0.27 0.31 -0.55 8.47 8.67 3hoyE1 GLN 106 HA 0.08 0.14 0.90 -0.75 4.36 4.72 3hoyE1 GLN 106 HB2 0.08 0.06 -0.06 -0.04 2.15 2.19 3hoyE1 GLN 106 HB3 0.08 -0.01 0.06 -0.04 2.02 2.11 3hoyE1 GLN 106 HG2 0.06 -0.00 0.04 -0.04 2.40 2.46 3hoyE1 GLN 106 HG3 0.05 -0.03 0.06 -0.04 2.39 2.43 3hoyE1 GLN 106 HE21 0.04 -0.01 0.01 -0.04 6.97 6.96 3hoyE1 GLN 106 HE22 0.04 -0.04 -0.06 -0.04 7.69 7.59 3hoyE1 THR 107 H 0.14 0.15 0.25 -0.55 8.28 8.27 3hoyE1 THR 107 HA 0.09 0.28 0.90 -0.75 4.39 4.91 3hoyE1 THR 107 HB 0.08 -0.06 -0.09 -0.04 4.32 4.20 3hoyE1 THR 107 HG23 0.08 0.04 -0.10 -0.04 1.22 1.20 3hoyE1 GLY 108 H 0.14 0.50 0.31 -0.55 8.43 8.84 3hoyE1 GLY 108 HA2 0.27 0.24 1.12 -0.51 4.01 5.13 3hoyE1 GLY 108 HA3 0.30 -0.00 0.33 -0.51 4.01 4.13 3hoyE1 ILE 109 H 0.04 0.89 0.39 -0.55 8.25 9.01 3hoyE1 ILE 109 HA -0.04 0.16 0.96 -0.75 4.18 4.50 3hoyE1 ILE 109 HB -0.33 -0.01 0.20 -0.04 1.89 1.71 3hoyE1 ILE 109 HG12 -0.23 -0.01 -0.16 -0.04 1.49 1.05 3hoyE1 ILE 109 HG13 -0.12 -0.02 -0.18 -0.04 1.21 0.85 3hoyE1 ILE 109 HG23 -0.61 -0.03 -0.29 -0.04 0.93 -0.04 3hoyE1 ILE 109 HD13 -0.32 0.02 -0.14 -0.04 0.88 0.40 3hoyE1 PHE 110 H 0.03 0.77 0.32 -0.55 8.34 8.90 3hoyE1 PHE 110 HA -0.45 0.21 1.07 -0.75 4.62 4.70 3hoyE1 PHE 110 HB2 -0.87 0.03 -0.03 -0.04 3.15 2.24 3hoyE1 PHE 110 HB3 -0.23 -0.02 0.17 -0.04 3.06 2.94 3hoyE1 PHE 110 HD2 -0.61 -0.02 -0.16 -0.04 7.28 6.45 3hoyE1 PHE 110 HE2 -0.02 -0.08 -0.17 -0.04 7.38 7.07 3hoyE1 PHE 110 HZ -0.01 -0.13 -0.14 -0.04 7.32 7.00 3hoyE1 VAL 111 H -0.92 0.73 0.26 -0.55 8.24 7.75 3hoyE1 VAL 111 HA -0.50 0.25 0.86 -0.75 4.13 3.99 3hoyE1 VAL 111 HB -1.11 -0.08 0.13 -0.04 2.12 1.02 3hoyE1 VAL 111 HG13 -0.40 -0.00 -0.26 -0.04 0.97 0.26 3hoyE1 VAL 111 HG23 -0.93 0.02 -0.18 -0.04 0.95 -0.18 3hoyE1 TYR 112 H -0.60 0.45 0.21 -0.55 8.29 7.79 3hoyE1 TYR 112 HA -0.15 0.09 0.73 -0.75 4.56 4.49 3hoyE1 TYR 112 HB2 0.11 -0.18 0.01 -0.04 3.06 2.96 3hoyE1 TYR 112 HB3 0.27 0.05 -0.07 -0.04 2.98 3.19 3hoyE1 TYR 112 HD2 0.09 -0.03 -0.52 -0.04 7.15 6.65 3hoyE1 TYR 112 HE2 0.03 0.08 -0.30 -0.04 6.85 6.62 3hoyE1 GLN 113 H 0.19 0.10 0.17 -0.55 8.47 8.39 3hoyE1 GLN 113 HA 0.06 0.12 0.71 -0.75 4.36 4.50 3hoyE1 GLN 113 HB2 0.10 -0.07 0.16 -0.04 2.15 2.29 3hoyE1 GLN 113 HB3 0.08 0.06 -0.01 -0.04 2.02 2.10 3hoyE1 GLN 113 HG2 0.05 0.00 0.01 -0.04 2.40 2.43 3hoyE1 GLN 113 HG3 0.06 0.10 0.04 -0.04 2.39 2.54 3hoyE1 GLN 113 HE21 0.05 0.00 -0.12 -0.04 6.97 6.87 3hoyE1 GLN 113 HE22 0.06 0.60 0.13 -0.04 7.69 8.44 3hoyE1 ASN 114 H 0.15 -0.02 0.07 -0.55 8.53 8.18 3hoyE1 ASN 114 HA 0.13 0.22 1.03 -0.75 4.76 5.38 3hoyE1 ASN 114 HB2 0.05 0.22 0.10 -0.04 2.88 3.21 3hoyE1 ASN 114 HB3 0.03 0.00 0.06 -0.04 2.79 2.84 3hoyE1 ASN 114 HD21 0.04 -0.04 0.03 -0.04 7.03 7.01 3hoyE1 ASN 114 HD22 0.03 0.14 0.09 -0.04 7.74 7.96 3hoyE1 ASN 115 H -0.01 -0.05 0.12 -0.55 8.53 8.04 3hoyE1 ASN 115 HA -0.85 0.03 0.26 -0.75 4.76 3.45 3hoyE1 ASN 115 HB2 -0.18 0.05 0.12 -0.04 2.88 2.82 3hoyE1 ASN 115 HB3 -0.12 0.36 0.46 -0.04 2.79 3.45 3hoyE1 ASN 115 HD21 -0.04 -0.03 -0.15 -0.04 7.03 6.77 3hoyE1 ASN 115 HD22 -0.08 0.10 -0.23 -0.04 7.74 7.50 3hoyE1 ILE 116 H -0.41 0.22 0.12 -0.55 8.25 7.63 3hoyE1 ILE 116 HA -0.09 0.49 0.89 -0.75 4.18 4.71 3hoyE1 ILE 116 HB -0.13 0.06 -0.10 -0.04 1.89 1.68 3hoyE1 ILE 116 HG12 0.03 -0.05 -0.24 -0.04 1.49 1.19 3hoyE1 ILE 116 HG13 -0.51 -0.06 -0.20 -0.04 1.21 0.40 3hoyE1 ILE 116 HG23 -0.07 -0.04 -0.19 -0.04 0.93 0.58 3hoyE1 ILE 116 HD13 0.21 0.04 -0.15 -0.04 0.88 0.93 3hoyE1 THR 117 H -0.05 0.04 0.20 -0.55 8.28 7.91 3hoyE1 THR 117 HA -0.04 0.30 0.60 -0.75 4.39 4.49 3hoyE1 THR 117 HB -0.03 -0.40 0.22 -0.04 4.32 4.07 3hoyE1 THR 117 HG23 -0.02 0.04 0.10 -0.04 1.22 1.30 3hoyE1 PRO 118 HA -0.02 0.11 0.33 -0.51 4.44 4.35 3hoyE1 PRO 118 HB2 -0.01 0.03 -0.00 -0.04 2.28 2.26 3hoyE1 PRO 118 HB3 -0.02 0.09 0.09 -0.04 2.02 2.14 3hoyE1 PRO 118 HG2 -0.02 0.07 0.08 -0.04 2.03 2.12 3hoyE1 PRO 118 HG3 -0.03 0.09 0.09 -0.04 2.03 2.14 3hoyE1 PRO 118 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 3hoyE1 PRO 118 HD3 -0.04 0.24 0.29 -0.04 3.65 4.10 3hoyE1 SER 119 H -0.02 -0.08 -0.66 -0.55 8.46 7.15 3hoyE1 SER 119 HA -0.01 0.20 0.42 -0.75 4.49 4.35 3hoyE1 SER 119 HB2 -0.02 -0.23 0.08 -0.04 3.95 3.74 3hoyE1 SER 119 HB3 -0.01 0.10 0.01 -0.04 3.93 4.00 3hoyE1 ALA 120 H -0.03 -0.01 -0.07 -0.55 8.40 7.75 3hoyE1 ALA 120 HA -0.02 0.17 0.45 -0.75 4.34 4.19 3hoyE1 ALA 120 HB3 -0.05 -0.03 -0.16 -0.04 1.41 1.13 3hoyE1 MET 121 H -0.03 0.53 -0.09 -0.55 8.47 8.33 3hoyE1 MET 121 HA -0.00 0.08 0.30 -0.75 4.52 4.14 3hoyE1 MET 121 HB2 -0.01 0.04 -0.08 -0.04 2.15 2.06 3hoyE1 MET 121 HB3 0.01 0.04 0.05 -0.04 2.03 2.09 3hoyE1 MET 121 HG2 -0.01 0.00 -0.12 -0.04 2.63 2.46 3hoyE1 MET 121 HG3 -0.05 -0.03 -0.20 -0.04 2.56 2.24 3hoyE1 MET 121 HE3 -0.08 -0.01 -0.30 -0.04 2.10 1.66 3hoyE1 LYS 122 H -0.01 0.10 -1.22 -0.55 8.42 6.75 3hoyE1 LYS 122 HA 0.01 0.11 0.62 -0.75 4.32 4.30 3hoyE1 LYS 122 HB2 -0.01 0.16 0.06 -0.04 1.87 2.05 3hoyE1 LYS 122 HB3 -0.00 -0.04 0.18 -0.04 1.79 1.89 3hoyE1 LYS 122 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.33 3hoyE1 LYS 122 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.41 3hoyE1 LYS 122 HD2 0.00 -0.01 0.06 -0.04 1.69 1.70 3hoyE1 LYS 122 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 3hoyE1 LYS 122 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.91 3hoyE1 LYS 122 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 3hoyE1 LEU 123 H 0.01 0.23 -0.53 -0.55 8.37 7.53 3hoyE1 LEU 123 HA 0.01 0.18 0.67 -0.75 4.35 4.45 3hoyE1 LEU 123 HB2 0.01 -0.03 0.14 -0.04 1.64 1.73 3hoyE1 LEU 123 HB3 0.00 0.02 0.04 -0.04 1.64 1.67 3hoyE1 LEU 123 HG -0.00 0.58 0.07 -0.04 1.64 2.25 3hoyE1 LEU 123 HD13 -0.01 -0.09 -0.03 -0.04 0.93 0.77 3hoyE1 LEU 123 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.69 3hoyE1 VAL 124 H 0.02 0.18 -0.15 -0.55 8.24 7.74 3hoyE1 VAL 124 HA 0.06 0.19 0.77 -0.75 4.13 4.39 3hoyE1 VAL 124 HB 0.04 0.06 0.13 -0.04 2.12 2.32 3hoyE1 VAL 124 HG13 0.08 0.00 -0.07 -0.04 0.97 0.94 3hoyE1 VAL 124 HG23 0.05 -0.01 -0.08 -0.04 0.95 0.86 3hoyE1 PRO 125 HA 0.03 0.14 0.44 -0.51 4.44 4.54 3hoyE1 PRO 125 HB2 0.02 0.04 0.19 -0.04 2.28 2.49 3hoyE1 PRO 125 HB3 0.03 0.01 0.12 -0.04 2.02 2.14 3hoyE1 PRO 125 HG2 0.02 0.08 -0.10 -0.04 2.03 1.98 3hoyE1 PRO 125 HG3 0.02 0.02 0.04 -0.04 2.03 2.07 3hoyE1 PRO 125 HD2 0.02 -0.17 0.03 -0.04 3.68 3.52 3hoyE1 PRO 125 HD3 0.03 0.15 0.14 -0.04 3.65 3.93 3hoyE1 SER 126 H 0.02 0.64 -1.15 -0.55 8.46 7.43 3hoyE1 SER 126 HA 0.01 0.19 0.87 -0.75 4.49 4.81 3hoyE1 SER 126 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 3hoyE1 SER 126 HB3 0.01 -0.09 -0.27 -0.04 3.93 3.54 3hoyE1 ILE 127 H 0.01 0.19 -0.06 -0.55 8.25 7.84 3hoyE1 ILE 127 HA -0.00 0.24 0.97 -0.75 4.18 4.63 3hoyE1 ILE 127 HB -0.03 0.00 0.10 -0.04 1.89 1.93 3hoyE1 ILE 127 HG12 0.01 -0.03 -0.03 -0.04 1.49 1.40 3hoyE1 ILE 127 HG13 0.00 0.14 -0.04 -0.04 1.21 1.27 3hoyE1 ILE 127 HG23 -0.02 0.00 -0.22 -0.04 0.93 0.65 3hoyE1 ILE 127 HD13 -0.06 0.03 -0.12 -0.04 0.88 0.69 3hoyE1 PRO 128 HA 0.02 0.24 0.20 -0.51 4.44 4.38 3hoyE1 PRO 128 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.21 3hoyE1 PRO 128 HB3 0.02 0.01 0.02 -0.04 2.02 2.03 3hoyE1 PRO 128 HG2 0.01 0.01 -0.01 -0.04 2.03 2.00 3hoyE1 PRO 128 HG3 0.01 0.00 -0.03 -0.04 2.03 1.97 3hoyE1 PRO 128 HD2 0.00 0.22 -0.37 -0.04 3.68 3.49 3hoyE1 PRO 128 HD3 0.01 0.07 -0.30 -0.04 3.65 3.39 3hoyE1 PRO 129 HA 0.02 -0.01 0.38 -0.51 4.44 4.32 3hoyE1 PRO 129 HB2 0.03 0.03 0.02 -0.04 2.28 2.32 3hoyE1 PRO 129 HB3 0.02 -0.03 0.12 -0.04 2.02 2.09 3hoyE1 PRO 129 HG2 0.03 -0.03 0.20 -0.04 2.03 2.19 3hoyE1 PRO 129 HG3 0.02 0.01 0.13 -0.04 2.03 2.15 3hoyE1 PRO 129 HD2 0.01 0.20 0.38 -0.04 3.68 4.22 3hoyE1 PRO 129 HD3 0.01 0.01 0.25 -0.04 3.65 3.88 3hoyE1 ALA 130 H 0.02 0.14 0.11 -0.55 8.40 8.13 3hoyE1 ALA 130 HA 0.05 -0.02 0.50 -0.75 4.34 4.12 3hoyE1 ALA 130 HB3 0.02 0.11 0.02 -0.04 1.41 1.52 3hoyE1 THR 131 H 0.06 0.63 0.21 -0.55 8.28 8.64 3hoyE1 THR 131 HA 0.05 0.19 0.95 -0.75 4.39 4.83 3hoyE1 THR 131 HB 0.06 -0.08 0.03 -0.04 4.32 4.29 3hoyE1 THR 131 HG23 0.04 0.05 -0.03 -0.04 1.22 1.24 3hoyE1 ILE 132 H 0.08 0.19 0.13 -0.55 8.25 8.11 3hoyE1 ILE 132 HA 0.16 0.14 1.18 -0.75 4.18 4.91 3hoyE1 ILE 132 HB 0.15 -0.09 -0.01 -0.04 1.89 1.90 3hoyE1 ILE 132 HG12 0.10 0.08 -0.45 -0.04 1.49 1.18 3hoyE1 ILE 132 HG13 0.08 -0.04 -0.10 -0.04 1.21 1.12 3hoyE1 ILE 132 HG23 0.38 0.01 0.01 -0.04 0.93 1.28 3hoyE1 ILE 132 HD13 0.10 -0.05 0.05 -0.04 0.88 0.93 3hoyE1 GLU 133 H 0.14 0.70 0.36 -0.55 8.60 9.25 3hoyE1 GLU 133 HA 0.16 0.16 0.89 -0.75 4.29 4.76 3hoyE1 GLU 133 HB2 0.03 -0.00 -0.01 -0.04 2.09 2.07 3hoyE1 GLU 133 HB3 0.34 -0.04 -0.04 -0.04 1.99 2.20 3hoyE1 GLU 133 HG2 0.18 0.01 -0.05 -0.04 2.34 2.43 3hoyE1 GLU 133 HG3 0.11 -0.03 -0.29 -0.04 2.34 2.08 3hoyE1 THR 134 H 0.29 0.21 0.10 -0.55 8.28 8.34 3hoyE1 THR 134 HA 0.18 0.26 1.05 -0.75 4.39 5.12 3hoyE1 THR 134 HB 0.23 0.03 -0.05 -0.04 4.32 4.48 3hoyE1 THR 134 HG23 0.15 0.00 -0.00 -0.04 1.22 1.33 3hoyE1 PHE 135 H 0.05 0.39 0.10 -0.55 8.34 8.33 3hoyE1 PHE 135 HA -0.17 0.18 0.97 -0.75 4.62 4.85 3hoyE1 PHE 135 HB2 -0.28 -0.01 -0.10 -0.04 3.15 2.72 3hoyE1 PHE 135 HB3 -0.21 0.06 -0.09 -0.04 3.06 2.78 3hoyE1 PHE 135 HD2 -0.10 -0.20 -0.57 -0.04 7.28 6.37 3hoyE1 PHE 135 HE2 -0.04 -0.01 -0.16 -0.04 7.38 7.13 3hoyE1 PHE 135 HZ -0.05 0.17 -0.26 -0.04 7.32 7.14 3hoyE1 ASN 136 H -0.21 0.16 0.14 -0.55 8.53 8.08 3hoyE1 ASN 136 HA -1.11 0.20 0.67 -0.75 4.76 3.77 3hoyE1 ASN 136 HB2 0.17 0.06 -0.02 -0.04 2.88 3.04 3hoyE1 ASN 136 HB3 -0.06 -0.01 0.13 -0.04 2.79 2.81 3hoyE1 ASN 136 HD21 0.12 0.03 0.03 -0.04 7.03 7.16 3hoyE1 ASN 136 HD22 0.34 0.05 -0.09 -0.04 7.74 8.00 3hoyE1 GLU 137 H -0.18 0.55 0.23 -0.55 8.60 8.66 3hoyE1 GLU 137 HA -0.09 0.09 0.26 -0.75 4.29 3.80 3hoyE1 GLU 137 HB2 -0.00 0.02 0.19 -0.04 2.09 2.26 3hoyE1 GLU 137 HB3 0.00 -0.03 -0.04 -0.04 1.99 1.89 3hoyE1 GLU 137 HG2 -0.07 0.01 -0.11 -0.04 2.34 2.13 3hoyE1 GLU 137 HG3 -0.07 0.32 -0.08 -0.04 2.34 2.47 3hoyE1 ALA 138 H -0.01 0.18 -0.10 -0.55 8.40 7.92 3hoyE1 ALA 138 HA -0.01 0.04 0.36 -0.75 4.34 3.98 3hoyE1 ALA 138 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 3hoyE1 ALA 139 H -0.04 0.14 -0.39 -0.55 8.40 7.56 3hoyE1 ALA 139 HA -0.05 0.04 0.41 -0.75 4.34 3.99 3hoyE1 ALA 139 HB3 -0.08 0.03 0.09 -0.04 1.41 1.41 3hoyE1 LEU 140 H -0.03 0.46 -0.36 -0.55 8.37 7.89 3hoyE1 LEU 140 HA 0.00 0.22 0.80 -0.75 4.35 4.61 3hoyE1 LEU 140 HB2 -0.02 0.04 0.00 -0.04 1.64 1.63 3hoyE1 LEU 140 HB3 -0.01 0.06 0.02 -0.04 1.64 1.68 3hoyE1 LEU 140 HG 0.16 0.01 -0.17 -0.04 1.64 1.59 3hoyE1 LEU 140 HD13 0.10 -0.09 -0.26 -0.04 0.93 0.64 3hoyE1 LEU 140 HD23 -0.04 -0.00 -0.15 -0.04 0.89 0.65 3hoyE1 VAL 141 H -0.04 0.31 -0.17 -0.55 8.24 7.80 3hoyE1 VAL 141 HA -0.07 -0.07 0.27 -0.75 4.13 3.51 3hoyE1 VAL 141 HB -0.04 0.06 0.04 -0.04 2.12 2.14 3hoyE1 VAL 141 HG13 -0.05 -0.03 -0.06 -0.04 0.97 0.79 3hoyE1 VAL 141 HG23 -0.02 -0.01 0.05 -0.04 0.95 0.93 3hoyE1 VAL 142 H -0.06 0.19 -0.46 -0.55 8.24 7.36 3hoyE1 VAL 142 HA -0.13 0.17 0.85 -0.75 4.13 4.27 3hoyE1 VAL 142 HB -0.06 -0.02 -0.06 -0.04 2.12 1.94 3hoyE1 VAL 142 HG13 -0.07 -0.02 -0.35 -0.04 0.97 0.49 3hoyE1 VAL 142 HG23 -0.06 -0.01 -0.17 -0.04 0.95 0.67 3hoyE1 ASN 143 H -0.22 0.18 0.03 -0.55 8.53 7.97 3hoyE1 ASN 143 HA -0.05 0.16 0.66 -0.75 4.76 4.77 3hoyE1 ASN 143 HB2 -0.28 0.08 0.06 -0.04 2.88 2.71 3hoyE1 ASN 143 HB3 -0.61 -0.03 0.09 -0.04 2.79 2.20 3hoyE1 ASN 143 HD21 0.44 0.04 -0.10 -0.04 7.03 7.38 3hoyE1 ASN 143 HD22 0.07 0.02 -0.04 -0.04 7.74 7.75 3hoyE1 ILE 144 H -0.08 0.26 0.13 -0.55 8.25 8.00 3hoyE1 ILE 144 HA -0.04 0.11 0.38 -0.75 4.18 3.88 3hoyE1 ILE 144 HB -0.09 -0.02 -0.02 -0.04 1.89 1.73 3hoyE1 ILE 144 HG12 -0.09 0.10 0.11 -0.04 1.49 1.56 3hoyE1 ILE 144 HG13 -0.19 -0.06 0.00 -0.04 1.21 0.92 3hoyE1 ILE 144 HG23 -0.09 0.05 0.00 -0.04 0.93 0.85 3hoyE1 ILE 144 HD13 -0.11 0.01 -0.11 -0.04 0.88 0.63 3hoyE1 THR 145 H -0.23 0.10 -0.11 -0.55 8.28 7.49 3hoyE1 THR 145 HA -0.12 0.08 0.29 -0.75 4.39 3.89 3hoyE1 THR 145 HB -0.23 0.09 0.05 -0.04 4.32 4.19 3hoyE1 THR 145 HG23 -0.97 -0.01 0.01 -0.04 1.22 0.20 3hoyE1 HIS 146 H 0.15 0.16 -1.04 -0.55 8.41 7.14 3hoyE1 HIS 146 HA -0.04 0.15 0.57 -0.75 4.63 4.56 3hoyE1 HIS 146 HB2 -0.03 0.20 0.03 -0.04 3.26 3.42 3hoyE1 HIS 146 HB3 -0.03 -0.05 0.17 -0.04 3.20 3.24 3hoyE1 HIS 146 HD2 -0.04 -0.02 0.00 -0.04 6.97 6.87 3hoyE1 HIS 146 HE1 0.01 0.00 -0.09 -0.04 7.75 7.64 3hoyE1 HIS 147 H 0.10 0.33 -0.43 -0.55 8.41 7.87 3hoyE1 HIS 147 HA 0.00 0.15 0.92 -0.75 4.63 4.95 3hoyE1 HIS 147 HB2 -0.02 0.10 0.12 -0.04 3.26 3.42 3hoyE1 HIS 147 HB3 -0.02 -0.07 0.08 -0.04 3.20 3.15 3hoyE1 HIS 147 HD2 -0.01 0.08 0.04 -0.04 6.97 7.03 3hoyE1 HIS 147 HE1 -0.01 0.04 0.00 -0.04 7.75 7.74 3hoyE1 GLU 148 H -0.74 0.14 0.16 -0.55 8.60 7.61 3hoyE1 GLU 148 HA -0.18 0.09 0.33 -0.75 4.29 3.77 3hoyE1 GLU 148 HB2 -0.44 -0.00 0.18 -0.04 2.09 1.78 3hoyE1 GLU 148 HB3 -0.39 -0.04 0.06 -0.04 1.99 1.58 3hoyE1 GLU 148 HG2 -0.11 0.02 -0.04 -0.04 2.34 2.17 3hoyE1 GLU 148 HG3 -0.12 0.02 0.06 -0.04 2.34 2.26 3hoyE1 LEU 149 H -0.21 -0.03 -0.32 -0.55 8.37 7.26 3hoyE1 LEU 149 HA 0.00 0.17 0.56 -0.75 4.35 4.32 3hoyE1 LEU 149 HB2 0.26 -0.02 -0.06 -0.04 1.64 1.79 3hoyE1 LEU 149 HB3 0.08 0.01 0.07 -0.04 1.64 1.76 3hoyE1 LEU 149 HG 0.18 -0.06 -0.01 -0.04 1.64 1.71 3hoyE1 LEU 149 HD13 0.08 0.00 -0.02 -0.04 0.93 0.95 3hoyE1 LEU 149 HD23 0.01 0.01 -0.12 -0.04 0.89 0.74 3hoyE1 VAL 150 H 0.08 0.40 -0.25 -0.55 8.24 7.92 3hoyE1 VAL 150 HA 0.07 0.16 0.85 -0.75 4.13 4.46 3hoyE1 VAL 150 HB 0.04 0.05 0.13 -0.04 2.12 2.30 3hoyE1 VAL 150 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.78 3hoyE1 VAL 150 HG23 0.06 -0.06 -0.12 -0.04 0.95 0.78 3hoyE1 PRO 151 HA -0.01 0.05 0.41 -0.51 4.44 4.39 3hoyE1 PRO 151 HB2 -0.10 0.04 -0.20 -0.04 2.28 1.98 3hoyE1 PRO 151 HB3 -0.03 -0.01 0.02 -0.04 2.02 1.97 3hoyE1 PRO 151 HG2 -0.07 -0.03 -0.08 -0.04 2.03 1.80 3hoyE1 PRO 151 HG3 -0.05 0.00 -0.03 -0.04 2.03 1.91 3hoyE1 PRO 151 HD2 0.13 -0.04 0.22 -0.04 3.68 3.94 3hoyE1 PRO 151 HD3 0.04 0.39 0.32 -0.04 3.65 4.37 3hoyE1 LYS 152 H -0.02 0.20 0.23 -0.55 8.42 8.28 3hoyE1 LYS 152 HA 0.09 0.05 0.56 -0.75 4.32 4.26 3hoyE1 LYS 152 HB2 0.01 0.02 0.13 -0.04 1.87 1.99 3hoyE1 LYS 152 HB3 -0.01 -0.03 0.21 -0.04 1.79 1.92 3hoyE1 LYS 152 HG2 -0.03 -0.04 0.18 -0.04 1.46 1.53 3hoyE1 LYS 152 HG3 -0.00 0.16 -0.16 -0.04 1.46 1.41 3hoyE1 LYS 152 HD2 0.00 0.02 0.02 -0.04 1.69 1.70 3hoyE1 LYS 152 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.63 3hoyE1 LYS 152 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.89 3hoyE1 LYS 152 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96 3hoyE1 HIS 153 H 0.27 0.07 0.20 -0.55 8.41 8.41 3hoyE1 HIS 153 HA -0.03 0.18 0.57 -0.75 4.63 4.59 3hoyE1 HIS 153 HB2 0.01 0.00 -0.03 -0.04 3.26 3.21 3hoyE1 HIS 153 HB3 0.01 -0.11 -0.03 -0.04 3.20 3.03 3hoyE1 HIS 153 HD2 0.00 -0.02 -0.17 -0.04 6.97 6.73 3hoyE1 HIS 153 HE1 -0.03 0.01 -0.07 -0.04 7.75 7.62 3hoyE1 ILE 154 H 0.10 0.02 0.07 -0.55 8.25 7.89 3hoyE1 ILE 154 HA 0.08 0.10 0.57 -0.75 4.18 4.17 3hoyE1 ILE 154 HB 0.02 -0.01 0.06 -0.04 1.89 1.92 3hoyE1 ILE 154 HG12 0.05 -0.02 0.14 -0.04 1.49 1.62 3hoyE1 ILE 154 HG13 0.03 0.26 -0.65 -0.04 1.21 0.81 3hoyE1 ILE 154 HG23 0.08 0.01 -0.15 -0.04 0.93 0.82 3hoyE1 ILE 154 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.75 3hoyE1 ARG 155 H 0.10 0.18 0.12 -0.55 8.46 8.31 3hoyE1 ARG 155 HA 0.10 0.14 0.57 -0.75 4.34 4.40 3hoyE1 ARG 155 HB2 0.09 0.02 0.07 -0.04 1.90 2.05 3hoyE1 ARG 155 HB3 0.13 0.00 -0.02 -0.04 1.80 1.88 3hoyE1 ARG 155 HG2 0.04 -0.06 -0.07 -0.04 1.67 1.54 3hoyE1 ARG 155 HG3 0.03 -0.09 -0.04 -0.04 1.67 1.53 3hoyE1 ARG 155 HD2 -0.06 0.29 -0.07 -0.04 3.22 3.34 3hoyE1 ARG 155 HD3 -0.15 0.06 0.01 -0.04 3.22 3.11 3hoyE1 LEU 156 H 0.14 0.30 0.28 -0.55 8.37 8.55 3hoyE1 LEU 156 HA 0.11 0.18 1.09 -0.75 4.35 4.97 3hoyE1 LEU 156 HB2 0.09 -0.05 0.07 -0.04 1.64 1.70 3hoyE1 LEU 156 HB3 0.07 -0.14 -0.04 -0.04 1.64 1.48 3hoyE1 LEU 156 HG 0.13 0.20 -0.25 -0.04 1.64 1.68 3hoyE1 LEU 156 HD13 0.18 -0.02 -0.22 -0.04 0.93 0.82 3hoyE1 LEU 156 HD23 0.10 0.02 -0.38 -0.04 0.89 0.60 3hoyE1 SER 157 H -0.04 0.14 0.17 -0.55 8.46 8.19 3hoyE1 SER 157 HA 0.06 0.20 0.42 -0.75 4.49 4.42 3hoyE1 SER 157 HB2 -0.10 0.09 0.20 -0.04 3.95 4.10 3hoyE1 SER 157 HB3 -0.34 0.20 0.16 -0.04 3.93 3.90 3hoyE1 SER 158 H 0.05 0.28 0.21 -0.55 8.46 8.46 3hoyE1 SER 158 HA 0.04 0.11 0.42 -0.75 4.49 4.31 3hoyE1 SER 158 HB2 0.03 0.03 0.18 -0.04 3.95 4.15 3hoyE1 SER 158 HB3 0.05 0.06 0.17 -0.04 3.93 4.17 3hoyE1 ASP 159 H -0.01 -0.13 -1.02 -0.55 8.40 6.69 3hoyE1 ASP 159 HA -0.01 0.18 0.68 -0.75 4.63 4.73 3hoyE1 ASP 159 HB2 -0.04 -0.08 0.10 -0.04 2.71 2.65 3hoyE1 ASP 159 HB3 -0.03 0.05 -0.02 -0.04 2.70 2.65 3hoyE1 GLU 160 H -0.03 0.01 0.02 -0.55 8.60 8.06 3hoyE1 GLU 160 HA -0.02 0.06 0.36 -0.75 4.29 3.95 3hoyE1 GLU 160 HB2 0.01 0.00 0.17 -0.04 2.09 2.23 3hoyE1 GLU 160 HB3 0.03 0.08 0.03 -0.04 1.99 2.08 3hoyE1 GLU 160 HG2 -0.02 0.05 0.08 -0.04 2.34 2.41 3hoyE1 GLU 160 HG3 -0.06 -0.05 0.15 -0.04 2.34 2.34 3hoyE1 LYS 161 H 0.02 0.54 -0.37 -0.55 8.42 8.05 3hoyE1 LYS 161 HA 0.00 0.07 0.41 -0.75 4.32 4.04 3hoyE1 LYS 161 HB2 0.04 0.02 0.03 -0.04 1.87 1.92 3hoyE1 LYS 161 HB3 0.03 -0.01 0.03 -0.04 1.79 1.80 3hoyE1 LYS 161 HG2 0.01 0.01 -0.45 -0.04 1.46 0.99 3hoyE1 LYS 161 HG3 0.01 -0.03 -0.09 -0.04 1.46 1.31 3hoyE1 LYS 161 HD2 0.04 0.06 0.03 -0.04 1.69 1.78 3hoyE1 LYS 161 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 3hoyE1 LYS 161 HE2 0.02 -0.03 -0.07 -0.04 2.99 2.86 3hoyE1 LYS 161 HE3 0.02 -0.05 -0.07 -0.04 2.99 2.85 3hoyE1 ARG 162 H -0.00 0.27 -0.27 -0.55 8.46 7.91 3hoyE1 ARG 162 HA -0.01 0.01 0.32 -0.75 4.34 3.90 3hoyE1 ARG 162 HB2 -0.00 0.01 0.15 -0.04 1.90 2.02 3hoyE1 ARG 162 HB3 -0.01 0.11 0.21 -0.04 1.80 2.07 3hoyE1 ARG 162 HG2 -0.02 0.00 -0.29 -0.04 1.67 1.32 3hoyE1 ARG 162 HG3 -0.01 -0.04 0.00 -0.04 1.67 1.58 3hoyE1 ARG 162 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3hoyE1 ARG 162 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.18 3hoyE1 GLU 163 H -0.03 0.46 -0.62 -0.55 8.60 7.87 3hoyE1 GLU 163 HA -0.04 0.01 0.45 -0.75 4.29 3.96 3hoyE1 GLU 163 HB2 -0.03 0.01 0.03 -0.04 2.09 2.05 3hoyE1 GLU 163 HB3 -0.04 0.19 0.14 -0.04 1.99 2.23 3hoyE1 GLU 163 HG2 -0.05 -0.02 -0.03 -0.04 2.34 2.21 3hoyE1 GLU 163 HG3 -0.08 -0.01 -0.22 -0.04 2.34 1.99 3hoyE1 LEU 164 H -0.06 0.50 0.04 -0.55 8.37 8.30 3hoyE1 LEU 164 HA -0.17 -0.03 0.29 -0.75 4.35 3.70 3hoyE1 LEU 164 HB2 -0.17 0.04 0.15 -0.04 1.64 1.62 3hoyE1 LEU 164 HB3 -0.11 0.12 0.15 -0.04 1.64 1.75 3hoyE1 LEU 164 HG -0.21 0.01 -0.30 -0.04 1.64 1.09 3hoyE1 LEU 164 HD13 -0.86 -0.01 -0.05 -0.04 0.93 -0.03 3hoyE1 LEU 164 HD23 -0.42 -0.01 -0.10 -0.04 0.89 0.31 3hoyE1 LEU 165 H -0.04 0.52 -0.32 -0.55 8.37 7.97 3hoyE1 LEU 165 HA 0.01 -0.02 0.29 -0.75 4.35 3.88 3hoyE1 LEU 165 HB2 -0.01 0.10 -0.04 -0.04 1.64 1.65 3hoyE1 LEU 165 HB3 -0.00 0.12 -0.06 -0.04 1.64 1.66 3hoyE1 LEU 165 HG -0.01 0.09 -0.15 -0.04 1.64 1.52 3hoyE1 LEU 165 HD13 0.00 -0.02 -0.20 -0.04 0.93 0.67 3hoyE1 LEU 165 HD23 -0.01 -0.01 -0.23 -0.04 0.89 0.60 3hoyE1 LYS 166 H -0.04 0.51 -0.27 -0.55 8.42 8.06 3hoyE1 LYS 166 HA -0.02 0.02 0.60 -0.75 4.32 4.17 3hoyE1 LYS 166 HB2 -0.03 0.06 0.20 -0.04 1.87 2.05 3hoyE1 LYS 166 HB3 -0.05 0.08 0.28 -0.04 1.79 2.05 3hoyE1 LYS 166 HG2 -0.05 -0.02 -0.20 -0.04 1.46 1.16 3hoyE1 LYS 166 HG3 -0.03 -0.04 0.06 -0.04 1.46 1.42 3hoyE1 LYS 166 HD2 -0.03 0.01 0.02 -0.04 1.69 1.64 3hoyE1 LYS 166 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 3hoyE1 LYS 166 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 3hoyE1 LYS 166 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 3hoyE1 ARG 167 H -0.12 0.62 0.01 -0.55 8.46 8.42 3hoyE1 ARG 167 HA -0.15 0.04 0.43 -0.75 4.34 3.91 3hoyE1 ARG 167 HB2 -0.36 0.07 0.01 -0.04 1.90 1.58 3hoyE1 ARG 167 HB3 -0.34 -0.05 0.15 -0.04 1.80 1.52 3hoyE1 ARG 167 HG2 -0.12 0.11 0.00 -0.04 1.67 1.62 3hoyE1 ARG 167 HG3 -0.14 -0.05 -0.04 -0.04 1.67 1.39 3hoyE1 ARG 167 HD2 -0.11 -0.03 -0.00 -0.04 3.22 3.04 3hoyE1 ARG 167 HD3 -0.11 0.04 -0.05 -0.04 3.22 3.06 3hoyE1 TYR 168 H -0.01 0.10 -0.80 -0.55 8.29 7.03 3hoyE1 TYR 168 HA -0.02 0.08 0.58 -0.75 4.56 4.45 3hoyE1 TYR 168 HB2 -0.08 0.12 -0.09 -0.04 3.06 2.97 3hoyE1 TYR 168 HB3 -0.04 -0.05 0.07 -0.04 2.98 2.92 3hoyE1 TYR 168 HD2 -0.11 0.00 0.01 -0.04 7.15 7.01 3hoyE1 TYR 168 HE2 -0.05 -0.06 -0.01 -0.04 6.85 6.68 3hoyE1 ARG 169 H 0.02 0.29 -0.01 -0.55 8.46 8.21 3hoyE1 ARG 169 HA 0.01 0.08 0.45 -0.75 4.34 4.12 3hoyE1 ARG 169 HB2 0.04 0.07 0.08 -0.04 1.90 2.04 3hoyE1 ARG 169 HB3 0.02 -0.07 0.19 -0.04 1.80 1.90 3hoyE1 ARG 169 HG2 0.00 0.07 0.09 -0.04 1.67 1.79 3hoyE1 ARG 169 HG3 0.02 -0.05 -0.23 -0.04 1.67 1.37 3hoyE1 ARG 169 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 3hoyE1 ARG 169 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 3hoyE1 LEU 170 H 0.04 0.37 -0.06 -0.55 8.37 8.17 3hoyE1 LEU 170 HA 0.02 0.12 0.79 -0.75 4.35 4.53 3hoyE1 LEU 170 HB2 0.02 -0.08 -0.05 -0.04 1.64 1.49 3hoyE1 LEU 170 HB3 0.01 0.05 0.02 -0.04 1.64 1.68 3hoyE1 LEU 170 HG 0.10 -0.03 -0.28 -0.04 1.64 1.39 3hoyE1 LEU 170 HD13 -0.03 -0.01 -0.14 -0.04 0.93 0.70 3hoyE1 LEU 170 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.78 3hoyE1 LYS 171 H 0.01 0.06 0.15 -0.55 8.42 8.08 3hoyE1 LYS 171 HA 0.01 0.19 0.65 -0.75 4.32 4.42 3hoyE1 LYS 171 HB2 0.01 -0.14 0.04 -0.04 1.87 1.73 3hoyE1 LYS 171 HB3 0.01 -0.01 0.16 -0.04 1.79 1.91 3hoyE1 LYS 171 HG2 0.01 0.03 0.00 -0.04 1.46 1.45 3hoyE1 LYS 171 HG3 0.01 0.01 -0.00 -0.04 1.46 1.43 3hoyE1 LYS 171 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.55 3hoyE1 LYS 171 HD3 0.01 0.11 -1.04 -0.04 1.68 0.72 3hoyE1 LYS 171 HE2 0.01 0.10 -0.08 -0.04 2.99 2.97 3hoyE1 LYS 171 HE3 0.01 -0.06 -0.06 -0.04 2.99 2.83 3hoyE1 GLU 172 H 0.01 0.15 0.13 -0.55 8.60 8.34 3hoyE1 GLU 172 HA 0.01 0.22 0.56 -0.75 4.29 4.33 3hoyE1 GLU 172 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 3hoyE1 GLU 172 HB3 0.02 0.06 0.03 -0.04 1.99 2.05 3hoyE1 GLU 172 HG2 0.01 0.05 -0.03 -0.04 2.34 2.33 3hoyE1 GLU 172 HG3 0.01 -0.04 -0.06 -0.04 2.34 2.21 3hoyE1 SER 173 H 0.01 0.03 -0.04 -0.55 8.46 7.91 3hoyE1 SER 173 HA 0.01 0.13 0.33 -0.75 4.49 4.21 3hoyE1 SER 173 HB2 0.01 0.05 0.06 -0.04 3.95 4.02 3hoyE1 SER 173 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 3hoyE1 GLN 174 H 0.01 0.04 -0.64 -0.55 8.47 7.32 3hoyE1 GLN 174 HA 0.00 0.14 0.55 -0.75 4.36 4.30 3hoyE1 GLN 174 HB2 0.00 0.02 0.03 -0.04 2.15 2.16 3hoyE1 GLN 174 HB3 -0.00 0.05 0.14 -0.04 2.02 2.17 3hoyE1 GLN 174 HG2 0.00 0.04 -0.06 -0.04 2.40 2.34 3hoyE1 GLN 174 HG3 0.01 -0.18 -0.07 -0.04 2.39 2.11 3hoyE1 GLN 174 HE21 0.01 0.06 0.03 -0.04 6.97 7.02 3hoyE1 GLN 174 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 3hoyE1 LEU 175 H 0.01 0.39 -0.45 -0.55 8.37 7.77 3hoyE1 LEU 175 HA 0.00 0.19 0.87 -0.75 4.35 4.65 3hoyE1 LEU 175 HB2 0.02 0.14 0.08 -0.04 1.64 1.83 3hoyE1 LEU 175 HB3 0.03 0.03 -0.11 -0.04 1.64 1.56 3hoyE1 LEU 175 HG -0.00 0.00 -0.16 -0.04 1.64 1.44 3hoyE1 LEU 175 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.77 3hoyE1 LEU 175 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.75 3hoyE1 PRO 176 HA 0.02 -0.02 0.44 -0.51 4.44 4.38 3hoyE1 PRO 176 HB2 0.03 0.19 0.23 -0.04 2.28 2.69 3hoyE1 PRO 176 HB3 0.02 -0.04 0.11 -0.04 2.02 2.08 3hoyE1 PRO 176 HG2 0.03 0.02 0.16 -0.04 2.03 2.20 3hoyE1 PRO 176 HG3 0.02 0.01 0.10 -0.04 2.03 2.12 3hoyE1 PRO 176 HD2 0.04 0.15 0.22 -0.04 3.68 4.05 3hoyE1 PRO 176 HD3 0.01 0.20 0.28 -0.04 3.65 4.09 3hoyE1 ARG 177 H 0.02 0.08 0.21 -0.55 8.46 8.22 3hoyE1 ARG 177 HA 0.03 0.18 1.04 -0.75 4.34 4.85 3hoyE1 ARG 177 HB2 0.02 -0.09 0.04 -0.04 1.90 1.82 3hoyE1 ARG 177 HB3 0.02 0.01 -0.08 -0.04 1.80 1.71 3hoyE1 ARG 177 HG2 0.02 0.04 -0.19 -0.04 1.67 1.50 3hoyE1 ARG 177 HG3 0.02 0.14 0.00 -0.04 1.67 1.79 3hoyE1 ARG 177 HD2 0.01 -0.09 -0.07 -0.04 3.22 3.03 3hoyE1 ARG 177 HD3 0.02 -0.01 -0.10 -0.04 3.22 3.08 3hoyE1 ILE 178 H 0.04 1.03 0.30 -0.55 8.25 9.07 3hoyE1 ILE 178 HA 0.04 0.15 0.92 -0.75 4.18 4.53 3hoyE1 ILE 178 HB 0.07 0.03 -0.14 -0.04 1.89 1.80 3hoyE1 ILE 178 HG12 0.03 0.07 -0.13 -0.04 1.49 1.42 3hoyE1 ILE 178 HG13 0.05 -0.03 0.05 -0.04 1.21 1.24 3hoyE1 ILE 178 HG23 0.05 0.05 -0.34 -0.04 0.93 0.65 3hoyE1 ILE 178 HD13 0.10 -0.02 -0.14 -0.04 0.88 0.78 3hoyE1 GLN 179 H 0.02 0.15 0.09 -0.55 8.47 8.18 3hoyE1 GLN 179 HA 0.01 0.09 0.56 -0.75 4.36 4.27 3hoyE1 GLN 179 HB2 0.00 -0.00 0.08 -0.04 2.15 2.19 3hoyE1 GLN 179 HB3 0.00 -0.07 -0.05 -0.04 2.02 1.86 3hoyE1 GLN 179 HG2 0.01 0.05 -0.09 -0.04 2.40 2.33 3hoyE1 GLN 179 HG3 0.01 0.06 0.00 -0.04 2.39 2.42 3hoyE1 GLN 179 HE21 -0.00 0.03 -0.03 -0.04 6.97 6.93 3hoyE1 GLN 179 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 3hoyE1 ARG 180 H 0.01 0.13 0.18 -0.55 8.46 8.23 3hoyE1 ARG 180 HA 0.01 0.12 0.26 -0.75 4.34 3.98 3hoyE1 ARG 180 HB2 0.01 -0.15 0.12 -0.04 1.90 1.85 3hoyE1 ARG 180 HB3 0.01 -0.00 0.09 -0.04 1.80 1.86 3hoyE1 ARG 180 HG2 0.01 0.05 -0.23 -0.04 1.67 1.47 3hoyE1 ARG 180 HG3 0.02 0.07 -0.04 -0.04 1.67 1.67 3hoyE1 ARG 180 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 3hoyE1 ARG 180 HD3 0.02 0.08 -0.02 -0.04 3.22 3.26 3hoyE1 ALA 181 H -0.00 0.03 -0.23 -0.55 8.40 7.65 3hoyE1 ALA 181 HA -0.03 0.22 0.51 -0.75 4.34 4.29 3hoyE1 ALA 181 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 3hoyE1 ASP 182 H -0.01 0.54 -0.75 -0.55 8.40 7.63 3hoyE1 ASP 182 HA -0.03 0.08 0.39 -0.75 4.63 4.32 3hoyE1 ASP 182 HB2 -0.00 0.03 0.16 -0.04 2.71 2.87 3hoyE1 ASP 182 HB3 -0.01 -0.11 0.07 -0.04 2.70 2.61 3hoyE1 PRO 183 HA -0.09 0.11 0.38 -0.51 4.44 4.33 3hoyE1 PRO 183 HB2 -0.08 -0.08 0.12 -0.04 2.28 2.20 3hoyE1 PRO 183 HB3 -0.08 0.06 0.08 -0.04 2.02 2.04 3hoyE1 PRO 183 HG2 -0.06 0.05 0.10 -0.04 2.03 2.07 3hoyE1 PRO 183 HG3 -0.07 0.09 0.14 -0.04 2.03 2.15 3hoyE1 PRO 183 HD2 -0.04 0.05 0.19 -0.04 3.68 3.84 3hoyE1 PRO 183 HD3 -0.05 0.23 0.27 -0.04 3.65 4.06 3hoyE1 VAL 184 H -0.11 0.13 -0.14 -0.55 8.24 7.57 3hoyE1 VAL 184 HA -0.13 0.06 0.44 -0.75 4.13 3.75 3hoyE1 VAL 184 HB -0.42 0.00 -0.07 -0.04 2.12 1.60 3hoyE1 VAL 184 HG13 -0.72 0.03 -0.08 -0.04 0.97 0.16 3hoyE1 VAL 184 HG23 -0.22 0.01 -0.02 -0.04 0.95 0.67 3hoyE1 ALA 185 H -0.06 0.04 -0.38 -0.55 8.40 7.46 3hoyE1 ALA 185 HA -0.00 0.00 0.24 -0.75 4.34 3.83 3hoyE1 ALA 185 HB3 0.00 0.01 -0.03 -0.04 1.41 1.35 3hoyE1 LEU 186 H -0.02 0.44 -0.47 -0.55 8.37 7.77 3hoyE1 LEU 186 HA 0.04 0.08 0.47 -0.75 4.35 4.18 3hoyE1 LEU 186 HB2 -0.10 0.13 0.11 -0.04 1.64 1.74 3hoyE1 LEU 186 HB3 -0.19 -0.06 -0.04 -0.04 1.64 1.31 3hoyE1 LEU 186 HG -0.07 0.18 -0.47 -0.04 1.64 1.25 3hoyE1 LEU 186 HD13 -0.21 -0.02 -0.08 -0.04 0.93 0.59 3hoyE1 LEU 186 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.71 3hoyE1 TYR 187 H 0.14 0.49 0.06 -0.55 8.29 8.43 3hoyE1 TYR 187 HA 0.14 -0.02 0.30 -0.75 4.56 4.23 3hoyE1 TYR 187 HB2 -0.03 -0.04 0.16 -0.04 3.06 3.11 3hoyE1 TYR 187 HB3 -0.05 0.12 0.13 -0.04 2.98 3.14 3hoyE1 TYR 187 HD2 0.01 0.03 -0.10 -0.04 7.15 7.05 3hoyE1 TYR 187 HE2 0.00 0.01 -0.06 -0.04 6.85 6.77 3hoyE1 LEU 188 H 0.12 0.43 -0.42 -0.55 8.37 7.95 3hoyE1 LEU 188 HA -0.04 0.15 0.55 -0.75 4.35 4.27 3hoyE1 LEU 188 HB2 0.03 -0.04 -0.16 -0.04 1.64 1.44 3hoyE1 LEU 188 HB3 0.01 -0.00 0.01 -0.04 1.64 1.61 3hoyE1 LEU 188 HG 0.09 0.08 -0.09 -0.04 1.64 1.68 3hoyE1 LEU 188 HD13 0.08 -0.04 -0.20 -0.04 0.93 0.73 3hoyE1 LEU 188 HD23 0.20 0.01 -0.24 -0.04 0.89 0.82 3hoyE1 GLY 189 H 0.07 0.72 -0.53 -0.55 8.43 8.14 3hoyE1 GLY 189 HA2 0.06 -0.06 0.39 -0.51 4.01 3.89 3hoyE1 GLY 189 HA3 0.02 -0.06 0.29 -0.51 4.01 3.75 3hoyE1 LEU 190 H 0.03 0.62 0.04 -0.55 8.37 8.51 3hoyE1 LEU 190 HA 0.02 0.10 0.37 -0.75 4.35 4.08 3hoyE1 LEU 190 HB2 0.03 -0.01 -0.04 -0.04 1.64 1.58 3hoyE1 LEU 190 HB3 0.03 -0.10 -0.04 -0.04 1.64 1.50 3hoyE1 LEU 190 HG 0.03 0.06 -0.11 -0.04 1.64 1.58 3hoyE1 LEU 190 HD13 0.05 -0.03 -0.17 -0.04 0.93 0.74 3hoyE1 LEU 190 HD23 0.05 0.02 -0.19 -0.04 0.89 0.72 3hoyE1 LYS 191 H 0.03 0.17 0.16 -0.55 8.42 8.22 3hoyE1 LYS 191 HA 0.03 0.14 0.73 -0.75 4.32 4.46 3hoyE1 LYS 191 HB2 0.03 -0.06 -0.02 -0.04 1.87 1.78 3hoyE1 LYS 191 HB3 0.03 0.01 0.02 -0.04 1.79 1.81 3hoyE1 LYS 191 HG2 0.03 0.08 -0.15 -0.04 1.46 1.38 3hoyE1 LYS 191 HG3 0.02 0.10 -0.61 -0.04 1.46 0.92 3hoyE1 LYS 191 HD2 0.02 -0.07 -0.06 -0.04 1.69 1.54 3hoyE1 LYS 191 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 3hoyE1 LYS 191 HE2 0.03 -0.03 -0.06 -0.04 2.99 2.90 3hoyE1 LYS 191 HE3 0.01 0.19 -0.05 -0.04 2.99 3.10 3hoyE1 ARG 192 H 0.03 0.18 0.07 -0.55 8.46 8.19 3hoyE1 ARG 192 HA 0.03 -0.10 0.15 -0.75 4.34 3.66 3hoyE1 ARG 192 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 3hoyE1 ARG 192 HB3 0.02 -0.00 0.17 -0.04 1.80 1.95 3hoyE1 ARG 192 HG2 0.02 -0.01 -0.26 -0.04 1.67 1.38 3hoyE1 ARG 192 HG3 0.02 0.12 -0.05 -0.04 1.67 1.72 3hoyE1 ARG 192 HD2 0.02 0.03 0.02 -0.04 3.22 3.25 3hoyE1 ARG 192 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 3hoyE1 GLY 193 H 0.03 0.08 0.24 -0.55 8.43 8.23 3hoyE1 GLY 193 HA2 0.03 -0.02 0.39 -0.51 4.01 3.91 3hoyE1 GLY 193 HA3 0.03 0.19 0.91 -0.51 4.01 4.64 3hoyE1 GLU 194 H 0.04 0.70 0.04 -0.55 8.60 8.83 3hoyE1 GLU 194 HA 0.06 0.03 0.49 -0.75 4.29 4.12 3hoyE1 GLU 194 HB2 0.04 -0.17 0.26 -0.04 2.09 2.18 3hoyE1 GLU 194 HB3 0.06 0.04 0.02 -0.04 1.99 2.07 3hoyE1 GLU 194 HG2 0.06 0.01 0.05 -0.04 2.34 2.41 3hoyE1 GLU 194 HG3 0.04 0.01 0.03 -0.04 2.34 2.38 3hoyE1 VAL 195 H 0.07 0.14 0.28 -0.55 8.24 8.19 3hoyE1 VAL 195 HA 0.07 0.20 1.11 -0.75 4.13 4.76 3hoyE1 VAL 195 HB 0.08 -0.09 0.11 -0.04 2.12 2.18 3hoyE1 VAL 195 HG13 0.14 0.01 -0.27 -0.04 0.97 0.80 3hoyE1 VAL 195 HG23 0.05 0.03 -0.05 -0.04 0.95 0.94 3hoyE1 VAL 196 H 0.09 0.84 0.39 -0.55 8.24 9.01 3hoyE1 VAL 196 HA 0.09 0.41 0.92 -0.75 4.13 4.80 3hoyE1 VAL 196 HB 0.10 0.05 0.06 -0.04 2.12 2.30 3hoyE1 VAL 196 HG13 0.15 -0.13 -0.25 -0.04 0.97 0.70 3hoyE1 VAL 196 HG23 0.11 -0.02 -0.28 -0.04 0.95 0.72 3hoyE1 LYS 197 H 0.03 0.51 0.30 -0.55 8.42 8.71 3hoyE1 LYS 197 HA -0.24 0.20 1.11 -0.75 4.32 4.64 3hoyE1 LYS 197 HB2 0.03 -0.04 -0.06 -0.04 1.87 1.76 3hoyE1 LYS 197 HB3 -0.01 0.02 0.10 -0.04 1.79 1.86 3hoyE1 LYS 197 HG2 -0.17 -0.01 -0.27 -0.04 1.46 0.97 3hoyE1 LYS 197 HG3 -0.51 0.07 -0.16 -0.04 1.46 0.83 3hoyE1 LYS 197 HD2 0.05 -0.02 -0.09 -0.04 1.69 1.59 3hoyE1 LYS 197 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.55 3hoyE1 LYS 197 HE2 -0.08 0.00 -0.10 -0.04 2.99 2.77 3hoyE1 LYS 197 HE3 -0.23 -0.02 -0.09 -0.04 2.99 2.62 3hoyE1 ILE 198 H -0.30 0.73 0.31 -0.55 8.25 8.44 3hoyE1 ILE 198 HA -0.30 0.24 0.71 -0.75 4.18 4.08 3hoyE1 ILE 198 HB -0.25 -0.02 -0.02 -0.04 1.89 1.57 3hoyE1 ILE 198 HG12 -0.43 -0.02 -0.17 -0.04 1.49 0.83 3hoyE1 ILE 198 HG13 -0.75 -0.03 -0.24 -0.04 1.21 0.14 3hoyE1 ILE 198 HG23 -0.26 -0.01 -0.32 -0.04 0.93 0.31 3hoyE1 ILE 198 HD13 -0.13 -0.01 -0.26 -0.04 0.88 0.44 3hoyE1 ILE 199 H -0.16 0.50 0.16 -0.55 8.25 8.20 3hoyE1 ILE 199 HA -0.16 0.29 0.96 -0.75 4.18 4.52 3hoyE1 ILE 199 HB -0.07 0.03 0.18 -0.04 1.89 1.99 3hoyE1 ILE 199 HG12 -0.15 -0.03 -0.14 -0.04 1.49 1.13 3hoyE1 ILE 199 HG13 -0.16 0.01 -0.64 -0.04 1.21 0.38 3hoyE1 ILE 199 HG23 -0.06 -0.03 -0.13 -0.04 0.93 0.68 3hoyE1 ILE 199 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.69 3hoyE1 ARG 200 H -0.05 0.42 0.21 -0.55 8.46 8.49 3hoyE1 ARG 200 HA -0.02 0.17 1.02 -0.75 4.34 4.75 3hoyE1 ARG 200 HB2 0.00 0.04 0.06 -0.04 1.90 1.96 3hoyE1 ARG 200 HB3 -0.02 -0.02 -0.14 -0.04 1.80 1.58 3hoyE1 ARG 200 HG2 0.12 0.01 -0.06 -0.04 1.67 1.70 3hoyE1 ARG 200 HG3 0.08 0.04 -0.45 -0.04 1.67 1.29 3hoyE1 ARG 200 HD2 0.07 -0.07 -0.10 -0.04 3.22 3.08 3hoyE1 ARG 200 HD3 0.03 0.04 -0.06 -0.04 3.22 3.18 3hoyE1 LYS 201 H -0.00 0.13 0.16 -0.55 8.42 8.15 3hoyE1 LYS 201 HA 0.01 0.32 0.65 -0.75 4.32 4.54 3hoyE1 LYS 201 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.88 3hoyE1 LYS 201 HB3 -0.00 0.03 0.07 -0.04 1.79 1.84 3hoyE1 LYS 201 HG2 -0.01 -0.03 0.09 -0.04 1.46 1.47 3hoyE1 LYS 201 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 3hoyE1 LYS 201 HD2 -0.01 0.01 0.07 -0.04 1.69 1.72 3hoyE1 LYS 201 HD3 -0.00 0.07 0.06 -0.04 1.68 1.77 3hoyE1 LYS 201 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3hoyE1 LYS 201 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 3hoyE1 SER 202 H 0.01 0.35 -0.08 -0.55 8.46 8.19 3hoyE1 SER 202 HA -0.01 0.25 0.86 -0.75 4.49 4.85 3hoyE1 SER 202 HB2 0.05 0.20 -0.38 -0.04 3.95 3.77 3hoyE1 SER 202 HB3 0.01 -0.37 -0.04 -0.04 3.93 3.48 3hoyE1 GLU 203 H -0.02 0.24 0.11 -0.55 8.60 8.39 3hoyE1 GLU 203 HA -0.01 0.18 0.58 -0.75 4.29 4.29 3hoyE1 GLU 203 HB2 -0.02 0.04 0.14 -0.04 2.09 2.22 3hoyE1 GLU 203 HB3 -0.02 0.03 0.06 -0.04 1.99 2.03 3hoyE1 GLU 203 HG2 -0.02 0.01 0.05 -0.04 2.34 2.33 3hoyE1 GLU 203 HG3 -0.03 -0.01 -0.10 -0.04 2.34 2.16 3hoyE1 THR 204 H -0.03 -0.15 -0.39 -0.55 8.28 7.16 3hoyE1 THR 204 HA -0.02 0.27 0.92 -0.75 4.39 4.81 3hoyE1 THR 204 HB -0.04 0.03 -0.01 -0.04 4.32 4.25 3hoyE1 THR 204 HG23 -0.08 -0.03 0.00 -0.04 1.22 1.08 3hoyE1 SER 205 H -0.01 -0.16 -0.07 -0.55 8.46 7.68 3hoyE1 SER 205 HA 0.00 0.30 0.97 -0.75 4.49 5.01 3hoyE1 SER 205 HB2 0.02 0.04 0.17 -0.04 3.95 4.14 3hoyE1 SER 205 HB3 0.00 0.01 -0.15 -0.04 3.93 3.76 3hoyE1 GLY 206 H 0.00 0.29 0.04 -0.55 8.43 8.22 3hoyE1 GLY 206 HA2 0.00 0.07 0.47 -0.51 4.01 4.05 3hoyE1 GLY 206 HA3 0.01 0.20 0.70 -0.51 4.01 4.41 3hoyE1 ARG 207 H 0.04 0.44 -0.20 -0.55 8.46 8.19 3hoyE1 ARG 207 HA 0.03 0.23 0.83 -0.75 4.34 4.68 3hoyE1 ARG 207 HB2 0.02 -0.01 -0.05 -0.04 1.90 1.82 3hoyE1 ARG 207 HB3 0.00 0.00 -0.02 -0.04 1.80 1.74 3hoyE1 ARG 207 HG2 0.01 -0.11 -0.32 -0.04 1.67 1.21 3hoyE1 ARG 207 HG3 0.01 0.01 -0.06 -0.04 1.67 1.58 3hoyE1 ARG 207 HD2 -0.00 0.04 -0.07 -0.04 3.22 3.15 3hoyE1 ARG 207 HD3 -0.00 -0.00 -0.12 -0.04 3.22 3.06 3hoyE1 TYR 208 H 0.06 0.45 0.19 -0.55 8.29 8.43 3hoyE1 TYR 208 HA -0.02 0.12 0.87 -0.75 4.56 4.77 3hoyE1 TYR 208 HB2 -0.02 -0.09 -0.22 -0.04 3.06 2.69 3hoyE1 TYR 208 HB3 -0.04 0.02 -0.04 -0.04 2.98 2.88 3hoyE1 TYR 208 HD2 -0.03 -0.04 -0.03 -0.04 7.15 7.01 3hoyE1 TYR 208 HE2 -0.02 -0.05 -0.01 -0.04 6.85 6.73 3hoyE1 ALA 209 H -0.34 0.13 0.14 -0.55 8.40 7.78 3hoyE1 ALA 209 HA -0.37 0.15 0.66 -0.75 4.34 4.03 3hoyE1 ALA 209 HB3 -0.15 -0.00 0.06 -0.04 1.41 1.28 3hoyE1 SER 210 H -0.58 0.51 0.28 -0.55 8.46 8.12 3hoyE1 SER 210 HA -0.33 0.10 0.79 -0.75 4.49 4.29 3hoyE1 SER 210 HB2 -0.36 0.01 -0.29 -0.04 3.95 3.27 3hoyE1 SER 210 HB3 -0.25 -0.01 -0.01 -0.04 3.93 3.61 3hoyE1 TYR 211 H 0.09 0.19 0.18 -0.55 8.29 8.20 3hoyE1 TYR 211 HA -0.04 0.29 1.26 -0.75 4.56 5.31 3hoyE1 TYR 211 HB2 -0.02 -0.01 0.03 -0.04 3.06 3.02 3hoyE1 TYR 211 HB3 -0.00 0.04 0.02 -0.04 2.98 2.99 3hoyE1 TYR 211 HD2 -0.03 0.03 -0.10 -0.04 7.15 7.01 3hoyE1 TYR 211 HE2 0.03 0.01 -0.12 -0.04 6.85 6.73 3hoyE1 ARG 212 H 0.09 0.65 0.31 -0.55 8.46 8.96 3hoyE1 ARG 212 HA 0.05 0.53 0.74 -0.75 4.34 4.92 3hoyE1 ARG 212 HB2 0.04 -0.07 -0.04 -0.04 1.90 1.78 3hoyE1 ARG 212 HB3 0.06 -0.05 -0.19 -0.04 1.80 1.57 3hoyE1 ARG 212 HG2 0.01 0.15 -0.33 -0.04 1.67 1.46 3hoyE1 ARG 212 HG3 0.01 -0.07 -0.25 -0.04 1.67 1.31 3hoyE1 ARG 212 HD2 0.04 -0.13 -0.53 -0.04 3.22 2.56 3hoyE1 ARG 212 HD3 0.03 -0.01 -0.92 -0.04 3.22 2.28 3hoyE1 ILE 213 H 0.05 0.62 0.24 -0.55 8.25 8.61 3hoyE1 ILE 213 HA 0.06 0.13 0.86 -0.75 4.18 4.47 3hoyE1 ILE 213 HB 0.04 -0.01 -0.00 -0.04 1.89 1.88 3hoyE1 ILE 213 HG12 0.03 -0.06 0.05 -0.04 1.49 1.47 3hoyE1 ILE 213 HG13 0.04 0.10 -0.06 -0.04 1.21 1.25 3hoyE1 ILE 213 HG23 0.03 0.04 -0.23 -0.04 0.93 0.73 3hoyE1 ILE 213 HD13 0.02 -0.01 0.00 -0.04 0.88 0.86 3hoyE1 CYS 214 H 0.04 0.25 0.06 -0.55 8.50 8.31 3hoyE1 CYS 214 HA 0.04 0.29 0.90 -0.75 4.58 5.05 3hoyE1 CYS 214 HB2 0.04 0.33 0.06 -0.04 2.97 3.36 3hoyE1 CYS 214 HB3 0.03 -0.21 -0.14 -0.04 2.97 2.61 3hoyE1 MET 215 H 0.02 0.23 0.11 -0.55 8.47 8.29 3hoyE1 MET 215 HA 0.02 0.26 0.62 -0.75 4.52 4.66 3hoyE1 MET 215 HB2 0.02 -0.22 0.20 -0.04 2.15 2.10 3hoyE1 MET 215 HB3 0.01 0.01 0.08 -0.04 2.03 2.09 3hoyE1 MET 215 HG2 0.02 0.18 -0.21 -0.04 2.63 2.58 3hoyE1 MET 215 HG3 0.01 -0.05 -0.14 -0.04 2.56 2.34 3hoyE1 MET 215 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.02