============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 6 0.840 3.033 31.096 16.616 -99.200 -91.000 PHE 15 1.000 29.697 37.730 37.521 -99.200 -91.000 TYR 38 0.840 6.472 24.344 28.223 -99.200 -91.000 TYR 45 0.840 6.376 27.999 37.945 -99.200 -91.000 TYR 47 0.840 0.272 33.524 44.292 -99.200 -91.000 TYR 59 0.840 -15.557 30.902 18.482 -99.200 -91.000 TYR 64 0.840 -0.087 36.639 33.575 -99.200 -91.000 HIS 70 0.900 12.511 34.269 39.618 -99.200 -91.000 TYR 78 0.840 7.339 27.719 30.234 -99.200 -91.000 TYR 80 0.840 -1.297 30.762 27.160 -99.200 -91.000 TYR 81 0.840 -1.376 33.760 19.315 -99.200 -91.000 TYR 98 0.840 -12.363 42.205 15.847 -99.200 -91.000 TRP 102 1.040 -1.203 45.374 25.907 -99.200 -91.000 TRP6 102 1.020 1.126 45.776 26.075 -99.200 -91.000 PHE 104 1.000 4.863 43.354 29.489 -99.200 -91.000 TYR 119 0.840 11.907 48.225 47.558 -99.200 -91.000 TYR 124 0.840 6.737 46.772 37.167 -99.200 -91.000 TYR 125 0.840 1.701 41.518 42.581 -99.200 -91.000 PHE 128 1.000 17.496 42.424 43.187 -99.200 -91.000 HIS 145 0.900 2.441 49.586 35.696 -99.200 -91.000 TYR 147 0.840 0.698 45.863 31.339 -99.200 -91.000 PHE 151 1.000 -5.488 44.849 18.389 -99.200 -91.000 PHE 155 1.000 -12.852 41.710 8.866 -99.200 -91.000 TYR 172 0.840 4.871 48.121 22.137 -99.200 -91.000 PHE 183 1.000 -3.849 40.118 12.906 -99.200 -91.000 TYR 200 0.840 14.761 50.004 31.379 -99.200 -91.000 PHE 202 1.000 11.362 46.781 32.063 -99.200 -91.000 PHE 203 1.000 6.232 47.991 28.143 -99.200 -91.000 PHE 214 1.000 -9.209 39.455 11.734 -99.200 -91.000 TYR 215 0.840 -7.633 32.484 15.725 -99.200 -91.000 PHE 226 1.000 4.623 43.591 19.720 -99.200 -91.000 PHE 234 1.000 5.935 36.026 22.577 -99.200 -91.000 PHE 237 1.000 -2.159 41.053 19.024 -99.200 -91.000 HIS 241 0.900 -17.339 41.602 16.077 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hoeA1 GLU 44 HA 0.01 -0.05 0.18 -0.75 4.29 3.67 3hoeA1 PRO 45 HA 0.04 -0.00 0.32 -0.51 4.44 4.28 3hoeA1 ALA 46 H 0.00 0.06 0.03 -0.55 8.40 7.94 3hoeA1 ALA 46 HA -0.11 0.02 0.33 -0.75 4.34 3.83 3hoeA1 ALA 46 HB3 -0.38 0.01 0.12 -0.04 1.41 1.12 3hoeA1 LEU 47 H -0.12 0.15 0.27 -0.55 8.37 8.13 3hoeA1 LEU 47 HA 0.00 0.17 0.61 -0.75 4.35 4.37 3hoeA1 LEU 47 HB2 -0.11 0.16 -0.02 -0.04 1.64 1.63 3hoeA1 LEU 47 HB3 -0.05 -0.02 0.06 -0.04 1.64 1.59 3hoeA1 LEU 47 HG -0.04 0.07 0.17 -0.04 1.64 1.80 3hoeA1 LEU 47 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.83 3hoeA1 LEU 47 HD23 0.01 0.00 0.10 -0.04 0.89 0.96 3hoeA1 GLY 48 H -0.40 0.09 -0.22 -0.55 8.43 7.36 3hoeA1 GLY 48 HA2 -0.73 0.02 0.21 -0.51 4.01 3.00 3hoeA1 GLY 48 HA3 -0.41 0.32 0.72 -0.51 4.01 4.13 3hoeA1 TYR 49 H -0.52 0.35 0.34 -0.55 8.29 7.92 3hoeA1 TYR 49 HA -0.08 0.24 1.04 -0.75 4.56 5.01 3hoeA1 TYR 49 HB2 0.03 -0.06 -0.04 -0.04 3.06 2.94 3hoeA1 TYR 49 HB3 0.03 0.02 -0.01 -0.04 2.98 2.99 3hoeA1 TYR 49 HD2 -0.17 0.04 -0.20 -0.04 7.15 6.78 3hoeA1 TYR 49 HE2 0.05 0.01 -0.08 -0.04 6.85 6.79 3hoeA1 VAL 50 H 0.14 0.68 0.26 -0.55 8.24 8.77 3hoeA1 VAL 50 HA 0.25 0.30 0.93 -0.75 4.13 4.85 3hoeA1 VAL 50 HB 0.18 0.04 -0.17 -0.04 2.12 2.13 3hoeA1 VAL 50 HG13 0.09 -0.03 -0.19 -0.04 0.97 0.79 3hoeA1 VAL 50 HG23 0.24 -0.02 -0.28 -0.04 0.95 0.85 3hoeA1 VAL 51 H 0.05 0.59 0.36 -0.55 8.24 8.69 3hoeA1 VAL 51 HA -0.04 0.21 1.01 -0.75 4.13 4.55 3hoeA1 VAL 51 HB -0.58 -0.06 -0.06 -0.04 2.12 1.38 3hoeA1 VAL 51 HG13 -0.55 -0.01 -0.06 -0.04 0.97 0.31 3hoeA1 VAL 51 HG23 -0.17 0.11 -0.02 -0.04 0.95 0.83 3hoeA1 LYS 52 H -0.03 0.22 0.21 -0.55 8.42 8.27 3hoeA1 LYS 52 HA -0.41 0.16 0.89 -0.75 4.32 4.21 3hoeA1 LYS 52 HB2 -0.08 -0.05 0.13 -0.04 1.87 1.83 3hoeA1 LYS 52 HB3 -0.12 0.02 0.10 -0.04 1.79 1.74 3hoeA1 LYS 52 HG2 -0.30 0.15 -0.08 -0.04 1.46 1.19 3hoeA1 LYS 52 HG3 -0.89 0.05 0.17 -0.04 1.46 0.74 3hoeA1 LYS 52 HD2 -0.23 -0.06 0.04 -0.04 1.69 1.40 3hoeA1 LYS 52 HD3 -0.12 -0.03 0.03 -0.04 1.68 1.51 3hoeA1 LYS 52 HE2 -0.06 -0.03 0.02 -0.04 2.99 2.87 3hoeA1 LYS 52 HE3 -0.07 -0.00 -0.00 -0.04 2.99 2.87 3hoeA1 VAL 53 H -0.33 0.68 0.32 -0.55 8.24 8.36 3hoeA1 VAL 53 HA -0.08 0.12 0.49 -0.75 4.13 3.90 3hoeA1 VAL 53 HB -0.20 -0.16 0.07 -0.04 2.12 1.79 3hoeA1 VAL 53 HG13 -0.13 0.04 -0.16 -0.04 0.97 0.68 3hoeA1 VAL 53 HG23 -0.09 0.01 -0.30 -0.04 0.95 0.52 3hoeA1 PRO 54 HA -0.06 0.02 0.32 -0.51 4.44 4.21 3hoeA1 PRO 54 HB2 -0.03 -0.12 -0.01 -0.04 2.28 2.09 3hoeA1 PRO 54 HB3 -0.02 0.12 -0.05 -0.04 2.02 2.02 3hoeA1 PRO 54 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 3hoeA1 PRO 54 HG3 -0.02 0.07 -0.04 -0.04 2.03 2.00 3hoeA1 PRO 54 HD2 -0.03 0.09 0.17 -0.04 3.68 3.86 3hoeA1 PRO 54 HD3 -0.04 0.17 0.26 -0.04 3.65 4.01 3hoeA1 VAL 55 H -0.05 0.18 0.20 -0.55 8.24 8.02 3hoeA1 VAL 55 HA -0.06 0.19 1.03 -0.75 4.13 4.54 3hoeA1 VAL 55 HB -0.03 -0.09 0.17 -0.04 2.12 2.13 3hoeA1 VAL 55 HG13 0.01 0.07 -0.03 -0.04 0.97 0.98 3hoeA1 VAL 55 HG23 -0.07 0.00 -0.02 -0.04 0.95 0.82 3hoeA1 SER 56 H -0.02 0.59 0.19 -0.55 8.46 8.67 3hoeA1 SER 56 HA -0.01 0.16 0.70 -0.75 4.49 4.59 3hoeA1 SER 56 HB2 -0.02 -0.00 0.07 -0.04 3.95 3.96 3hoeA1 SER 56 HB3 -0.02 -0.05 -0.10 -0.04 3.93 3.73 3hoeA1 SER 57 H -0.00 0.60 0.04 -0.55 8.46 8.55 3hoeA1 SER 57 HA 0.02 0.13 0.39 -0.75 4.49 4.29 3hoeA1 SER 57 HB2 0.05 -0.06 0.12 -0.04 3.95 4.02 3hoeA1 SER 57 HB3 0.02 0.25 -0.23 -0.04 3.93 3.93 3hoeA1 PHE 58 H 0.16 0.19 0.09 -0.55 8.34 8.23 3hoeA1 PHE 58 HA -0.02 0.08 0.32 -0.75 4.62 4.24 3hoeA1 PHE 58 HB2 -0.03 0.02 0.12 -0.04 3.15 3.23 3hoeA1 PHE 58 HB3 -0.02 -0.03 0.09 -0.04 3.06 3.06 3hoeA1 PHE 58 HD2 -0.02 0.02 -0.29 -0.04 7.28 6.95 3hoeA1 PHE 58 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 3hoeA1 PHE 58 HZ -0.01 0.00 -0.01 -0.04 7.32 7.26 3hoeA1 GLU 59 H 0.19 0.04 -0.25 -0.55 8.60 8.03 3hoeA1 GLU 59 HA 0.22 0.07 0.33 -0.75 4.29 4.15 3hoeA1 GLU 59 HB2 0.06 0.05 -0.06 -0.04 2.09 2.10 3hoeA1 GLU 59 HB3 0.07 0.03 0.05 -0.04 1.99 2.10 3hoeA1 GLU 59 HG2 0.10 -0.13 0.05 -0.04 2.34 2.32 3hoeA1 GLU 59 HG3 0.04 0.06 0.01 -0.04 2.34 2.41 3hoeA1 ASN 60 H 0.04 0.07 -0.52 -0.55 8.53 7.57 3hoeA1 ASN 60 HA -0.00 0.12 0.84 -0.75 4.76 4.97 3hoeA1 ASN 60 HB2 0.01 -0.01 0.11 -0.04 2.88 2.95 3hoeA1 ASN 60 HB3 0.00 0.10 0.06 -0.04 2.79 2.91 3hoeA1 ASN 60 HD21 0.02 -0.04 -0.09 -0.04 7.03 6.88 3hoeA1 ASN 60 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 3hoeA1 LYS 61 H -0.05 0.18 0.01 -0.55 8.42 8.01 3hoeA1 LYS 61 HA -0.05 0.09 0.24 -0.75 4.32 3.85 3hoeA1 LYS 61 HB2 -0.08 -0.02 -0.01 -0.04 1.87 1.72 3hoeA1 LYS 61 HB3 -0.09 -0.13 -0.08 -0.04 1.79 1.45 3hoeA1 LYS 61 HG2 -0.16 0.22 0.00 -0.04 1.46 1.47 3hoeA1 LYS 61 HG3 -0.15 0.02 0.04 -0.04 1.46 1.33 3hoeA1 LYS 61 HD2 -0.21 -0.11 -0.07 -0.04 1.69 1.27 3hoeA1 LYS 61 HD3 -0.26 -0.03 -0.11 -0.04 1.68 1.25 3hoeA1 LYS 61 HE2 -0.92 0.23 0.12 -0.04 2.99 2.38 3hoeA1 LYS 61 HE3 -0.45 -0.01 0.03 -0.04 2.99 2.52 3hoeA1 LYS 62 H -0.02 0.08 -0.21 -0.55 8.42 7.72 3hoeA1 LYS 62 HA -0.01 0.43 1.11 -0.75 4.32 5.09 3hoeA1 LYS 62 HB2 -0.01 -0.09 -0.01 -0.04 1.87 1.72 3hoeA1 LYS 62 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.81 3hoeA1 LYS 62 HG2 0.01 -0.04 -0.17 -0.04 1.46 1.22 3hoeA1 LYS 62 HG3 0.01 0.15 -0.07 -0.04 1.46 1.51 3hoeA1 LYS 62 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 3hoeA1 LYS 62 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 3hoeA1 LYS 62 HE2 0.02 0.04 -0.08 -0.04 2.99 2.94 3hoeA1 LYS 62 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 3hoeA1 VAL 63 H 0.00 0.68 0.20 -0.55 8.24 8.57 3hoeA1 VAL 63 HA 0.00 0.11 0.87 -0.75 4.13 4.35 3hoeA1 VAL 63 HB -0.01 -0.10 -0.02 -0.04 2.12 1.95 3hoeA1 VAL 63 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 3hoeA1 VAL 63 HG23 -0.01 0.08 -0.18 -0.04 0.95 0.81 3hoeA1 ASP 64 H 0.01 0.10 0.08 -0.55 8.40 8.04 3hoeA1 ASP 64 HA 0.03 0.08 0.65 -0.75 4.63 4.64 3hoeA1 ASP 64 HB2 0.02 -0.05 0.08 -0.04 2.71 2.71 3hoeA1 ASP 64 HB3 0.04 0.15 0.25 -0.04 2.70 3.10 3hoeA1 ILE 65 H 0.05 0.50 0.23 -0.55 8.25 8.49 3hoeA1 ILE 65 HA 0.00 0.09 0.49 -0.75 4.18 4.01 3hoeA1 ILE 65 HB 0.07 -0.07 0.05 -0.04 1.89 1.90 3hoeA1 ILE 65 HG12 0.09 0.07 -0.24 -0.04 1.49 1.37 3hoeA1 ILE 65 HG13 0.16 -0.11 -0.51 -0.04 1.21 0.71 3hoeA1 ILE 65 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.69 3hoeA1 ILE 65 HD13 0.09 0.05 -0.19 -0.04 0.88 0.80 3hoeA1 SER 66 H -0.04 0.32 0.22 -0.55 8.46 8.41 3hoeA1 SER 66 HA -0.01 0.04 0.52 -0.75 4.49 4.29 3hoeA1 SER 66 HB2 0.00 -0.08 0.07 -0.04 3.95 3.90 3hoeA1 SER 66 HB3 0.00 0.13 -0.27 -0.04 3.93 3.75 3hoeA1 ASP 67 H -0.01 0.12 0.12 -0.55 8.40 8.09 3hoeA1 ASP 67 HA 0.00 0.02 0.34 -0.75 4.63 4.25 3hoeA1 ASP 67 HB2 -0.01 0.11 -0.31 -0.04 2.71 2.46 3hoeA1 ASP 67 HB3 0.01 -0.01 0.27 -0.04 2.70 2.92 3hoeA1 ILE 68 H -0.02 0.05 -0.01 -0.55 8.25 7.72 3hoeA1 ILE 68 HA -0.11 0.15 0.60 -0.75 4.18 4.07 3hoeA1 ILE 68 HB -0.01 -0.02 0.14 -0.04 1.89 1.96 3hoeA1 ILE 68 HG12 -0.29 0.04 -0.14 -0.04 1.49 1.06 3hoeA1 ILE 68 HG13 -0.07 -0.11 -0.07 -0.04 1.21 0.92 3hoeA1 ILE 68 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.71 3hoeA1 ILE 68 HD13 0.03 0.01 -0.08 -0.04 0.88 0.80 3hoeA1 GLU 69 H 0.04 0.44 0.40 -0.55 8.60 8.93 3hoeA1 GLU 69 HA 0.06 0.01 0.53 -0.75 4.29 4.13 3hoeA1 GLU 69 HB2 0.10 0.04 0.12 -0.04 2.09 2.32 3hoeA1 GLU 69 HB3 0.05 0.03 0.02 -0.04 1.99 2.05 3hoeA1 GLU 69 HG2 0.06 -0.05 -0.01 -0.04 2.34 2.30 3hoeA1 GLU 69 HG3 0.07 0.16 0.11 -0.04 2.34 2.64 3hoeA1 VAL 70 H 0.02 0.09 0.21 -0.55 8.24 8.02 3hoeA1 VAL 70 HA -0.21 0.23 0.92 -0.75 4.13 4.32 3hoeA1 VAL 70 HB -0.06 0.02 0.12 -0.04 2.12 2.16 3hoeA1 VAL 70 HG13 -0.01 -0.02 0.10 -0.04 0.97 1.00 3hoeA1 VAL 70 HG23 -0.22 0.00 -0.11 -0.04 0.95 0.57 3hoeA1 ILE 71 H -0.29 0.71 0.08 -0.55 8.25 8.19 3hoeA1 ILE 71 HA -0.12 0.07 0.58 -0.75 4.18 3.96 3hoeA1 ILE 71 HB -0.19 -0.03 -0.20 -0.04 1.89 1.43 3hoeA1 ILE 71 HG12 -0.12 -0.05 -0.21 -0.04 1.49 1.06 3hoeA1 ILE 71 HG13 -0.07 -0.03 -0.42 -0.04 1.21 0.64 3hoeA1 ILE 71 HG23 -0.12 -0.03 -0.42 -0.04 0.93 0.33 3hoeA1 ILE 71 HD13 -0.02 0.04 -0.24 -0.04 0.88 0.61 3hoeA1 THR 72 H -0.11 0.23 0.11 -0.55 8.28 7.96 3hoeA1 THR 72 HA -0.08 0.10 0.77 -0.75 4.39 4.43 3hoeA1 THR 72 HB -0.06 -0.02 -0.01 -0.04 4.32 4.18 3hoeA1 THR 72 HG23 -0.06 0.01 -0.08 -0.04 1.22 1.05 3hoeA1 ASN 73 H -0.06 0.13 -0.08 -0.55 8.53 7.96 3hoeA1 ASN 73 HA -0.05 -0.05 0.41 -0.75 4.76 4.31 3hoeA1 ASN 73 HB2 -0.09 0.17 0.49 -0.04 2.88 3.41 3hoeA1 ASN 73 HB3 -0.10 0.00 -0.30 -0.04 2.79 2.35 3hoeA1 ASN 73 HD21 -0.09 -0.02 -0.10 -0.04 7.03 6.78 3hoeA1 ASN 73 HD22 -0.11 0.01 -0.08 -0.04 7.74 7.52 3hoeA1 GLY 74 H -0.03 0.11 0.11 -0.55 8.43 8.07 3hoeA1 GLY 74 HA2 -0.03 0.26 0.51 -0.51 4.01 4.24 3hoeA1 GLY 74 HA3 -0.01 0.02 0.27 -0.51 4.01 3.79 3hoeA1 ASN 75 H -0.04 -0.00 -0.22 -0.55 8.53 7.72 3hoeA1 ASN 75 HA -0.01 0.06 0.34 -0.75 4.76 4.39 3hoeA1 ASN 75 HB2 -0.03 0.01 0.05 -0.04 2.88 2.87 3hoeA1 ASN 75 HB3 -0.04 0.03 0.06 -0.04 2.79 2.79 3hoeA1 ASN 75 HD21 -0.03 0.05 -0.09 -0.04 7.03 6.92 3hoeA1 ASN 75 HD22 -0.03 0.02 -0.06 -0.04 7.74 7.63 3hoeA1 LEU 76 H -0.01 0.18 0.14 -0.55 8.37 8.12 3hoeA1 LEU 76 HA 0.01 0.17 0.13 -0.75 4.35 3.91 3hoeA1 LEU 76 HB2 -0.01 -0.02 -0.10 -0.04 1.64 1.47 3hoeA1 LEU 76 HB3 0.01 0.03 -0.11 -0.04 1.64 1.53 3hoeA1 LEU 76 HG -0.00 0.01 -0.05 -0.04 1.64 1.56 3hoeA1 LEU 76 HD13 -0.02 0.02 -0.49 -0.04 0.93 0.41 3hoeA1 LEU 76 HD23 0.01 0.01 -0.37 -0.04 0.89 0.50 3hoeA1 ASP 77 H -0.02 -0.02 -0.55 -0.55 8.40 7.26 3hoeA1 ASP 77 HA -0.01 0.19 0.59 -0.75 4.63 4.64 3hoeA1 ASP 77 HB2 -0.02 -0.06 -0.07 -0.04 2.71 2.52 3hoeA1 ASP 77 HB3 -0.02 0.01 0.04 -0.04 2.70 2.69 3hoeA1 ASP 78 H -0.04 0.46 -0.43 -0.55 8.40 7.84 3hoeA1 ASP 78 HA -0.07 0.09 0.81 -0.75 4.63 4.70 3hoeA1 ASP 78 HB2 -0.07 0.18 0.03 -0.04 2.71 2.80 3hoeA1 ASP 78 HB3 -0.10 -0.01 -0.17 -0.04 2.70 2.37 3hoeA1 VAL 79 H -0.10 0.12 0.01 -0.55 8.24 7.72 3hoeA1 VAL 79 HA -0.32 0.22 0.50 -0.75 4.13 3.77 3hoeA1 VAL 79 HB -0.08 -0.04 -0.01 -0.04 2.12 1.95 3hoeA1 VAL 79 HG13 -0.09 -0.03 -0.28 -0.04 0.97 0.53 3hoeA1 VAL 79 HG23 -0.00 0.02 -0.23 -0.04 0.95 0.70 3hoeA1 PRO 80 HA -0.29 0.01 0.35 -0.51 4.44 4.00 3hoeA1 PRO 80 HB2 -0.16 -0.00 -0.18 -0.04 2.28 1.90 3hoeA1 PRO 80 HB3 -0.22 0.03 -0.09 -0.04 2.02 1.70 3hoeA1 PRO 80 HG2 -0.79 0.03 -0.16 -0.04 2.03 1.07 3hoeA1 PRO 80 HG3 -0.44 0.11 -0.15 -0.04 2.03 1.52 3hoeA1 PRO 80 HD2 -1.18 0.06 -0.04 -0.04 3.68 2.49 3hoeA1 PRO 80 HD3 -0.95 0.29 0.06 -0.04 3.65 3.01 3hoeA1 TYR 81 H -0.44 0.16 0.11 -0.55 8.29 7.56 3hoeA1 TYR 81 HA -0.24 -0.02 0.29 -0.75 4.56 3.84 3hoeA1 TYR 81 HB2 -0.69 0.21 -0.49 -0.04 3.06 2.06 3hoeA1 TYR 81 HB3 -0.56 -0.05 0.11 -0.04 2.98 2.45 3hoeA1 TYR 81 HD2 -0.42 -0.03 -0.14 -0.04 7.15 6.53 3hoeA1 TYR 81 HE2 -0.12 0.03 -0.07 -0.04 6.85 6.65 3hoeA1 LYS 82 H -0.14 0.27 -0.39 -0.55 8.42 7.61 3hoeA1 LYS 82 HA -0.05 0.11 0.23 -0.75 4.32 3.86 3hoeA1 LYS 82 HB2 -0.09 0.08 -0.03 -0.04 1.87 1.79 3hoeA1 LYS 82 HB3 -0.10 -0.03 0.04 -0.04 1.79 1.66 3hoeA1 LYS 82 HG2 -0.07 0.01 -0.08 -0.04 1.46 1.28 3hoeA1 LYS 82 HG3 -0.07 -0.03 -0.34 -0.04 1.46 0.98 3hoeA1 LYS 82 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.53 3hoeA1 LYS 82 HD3 -0.05 0.02 -0.05 -0.04 1.68 1.57 3hoeA1 LYS 82 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.90 3hoeA1 LYS 82 HE3 -0.05 -0.02 -0.07 -0.04 2.99 2.81 3hoeA1 ALA 83 H -0.09 0.04 -0.32 -0.55 8.40 7.48 3hoeA1 ALA 83 HA -0.07 0.12 0.33 -0.75 4.34 3.96 3hoeA1 ALA 83 HB3 -0.06 0.01 0.00 -0.04 1.41 1.33 3hoeA1 ASN 84 H -0.01 0.26 -0.34 -0.55 8.53 7.90 3hoeA1 ASN 84 HA -0.03 0.07 0.38 -0.75 4.76 4.43 3hoeA1 ASN 84 HB2 0.13 0.19 0.01 -0.04 2.88 3.16 3hoeA1 ASN 84 HB3 0.12 -0.02 0.02 -0.04 2.79 2.86 3hoeA1 ASN 84 HD21 0.19 -0.00 -0.01 -0.04 7.03 7.17 3hoeA1 ASN 84 HD22 0.18 0.01 -0.00 -0.04 7.74 7.89 3hoeA1 SER 85 H -0.21 0.38 -0.58 -0.55 8.46 7.51 3hoeA1 SER 85 HA -1.91 0.05 0.20 -0.75 4.49 2.07 3hoeA1 SER 85 HB2 -0.19 -0.06 -0.05 -0.04 3.95 3.62 3hoeA1 SER 85 HB3 -0.16 0.02 -0.08 -0.04 3.93 3.68 3hoeA1 SER 86 H -0.19 0.28 -0.40 -0.55 8.46 7.60 3hoeA1 SER 86 HA -0.09 0.06 0.45 -0.75 4.49 4.16 3hoeA1 SER 86 HB2 -0.05 -0.02 -0.03 -0.04 3.95 3.81 3hoeA1 SER 86 HB3 -0.07 -0.03 0.09 -0.04 3.93 3.89 3hoeA1 LYS 87 H -0.17 0.23 -0.34 -0.55 8.42 7.59 3hoeA1 LYS 87 HA 0.01 0.09 0.28 -0.75 4.32 3.94 3hoeA1 LYS 87 HB2 0.00 0.13 0.06 -0.04 1.87 2.02 3hoeA1 LYS 87 HB3 0.08 -0.04 0.01 -0.04 1.79 1.79 3hoeA1 LYS 87 HG2 0.02 -0.04 0.01 -0.04 1.46 1.41 3hoeA1 LYS 87 HG3 0.01 0.01 -0.01 -0.04 1.46 1.43 3hoeA1 LYS 87 HD2 -0.04 -0.10 -0.13 -0.04 1.69 1.38 3hoeA1 LYS 87 HD3 -0.02 0.03 -0.00 -0.04 1.68 1.65 3hoeA1 LYS 87 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3hoeA1 LYS 87 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 3hoeA1 TYR 88 H -0.05 0.26 -0.61 -0.55 8.29 7.33 3hoeA1 TYR 88 HA 0.03 -0.01 0.20 -0.75 4.56 4.03 3hoeA1 TYR 88 HB2 0.01 0.20 -0.07 -0.04 3.06 3.16 3hoeA1 TYR 88 HB3 0.04 -0.24 -0.12 -0.04 2.98 2.61 3hoeA1 TYR 88 HD2 0.04 0.01 -0.29 -0.04 7.15 6.87 3hoeA1 TYR 88 HE2 0.08 0.00 -0.28 -0.04 6.85 6.61 3hoeA1 ASN 89 H 0.12 0.08 0.14 -0.55 8.53 8.32 3hoeA1 ASN 89 HA 0.09 0.15 0.49 -0.75 4.76 4.73 3hoeA1 ASN 89 HB2 0.07 0.06 0.17 -0.04 2.88 3.14 3hoeA1 ASN 89 HB3 0.06 -0.01 0.10 -0.04 2.79 2.90 3hoeA1 ASN 89 HD21 0.03 -0.03 0.02 -0.04 7.03 7.01 3hoeA1 ASN 89 HD22 0.05 0.02 0.04 -0.04 7.74 7.81 3hoeA1 TYR 90 H 0.17 -0.09 -0.18 -0.55 8.29 7.64 3hoeA1 TYR 90 HA 0.04 0.30 0.61 -0.75 4.56 4.76 3hoeA1 TYR 90 HB2 0.00 0.12 -0.16 -0.04 3.06 2.98 3hoeA1 TYR 90 HB3 -0.01 -0.27 0.03 -0.04 2.98 2.69 3hoeA1 TYR 90 HD2 -0.03 -0.05 0.01 -0.04 7.15 7.04 3hoeA1 TYR 90 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.72 3hoeA1 PRO 91 HA 0.16 0.04 0.38 -0.51 4.44 4.51 3hoeA1 PRO 91 HB2 -0.11 -0.03 0.12 -0.04 2.28 2.21 3hoeA1 PRO 91 HB3 -0.02 0.04 0.01 -0.04 2.02 2.01 3hoeA1 PRO 91 HG2 -0.04 0.01 0.03 -0.04 2.03 1.99 3hoeA1 PRO 91 HG3 0.02 0.24 0.01 -0.04 2.03 2.26 3hoeA1 PRO 91 HD2 -0.12 0.08 0.06 -0.04 3.68 3.65 3hoeA1 PRO 91 HD3 0.05 0.31 -0.38 -0.04 3.65 3.59 3hoeA1 ASP 92 H 0.09 0.84 0.46 -0.55 8.40 9.24 3hoeA1 ASP 92 HA -0.08 0.16 0.99 -0.75 4.63 4.94 3hoeA1 ASP 92 HB2 0.06 0.01 -0.02 -0.04 2.71 2.72 3hoeA1 ASP 92 HB3 0.10 -0.07 0.06 -0.04 2.70 2.75 3hoeA1 ILE 93 H 0.02 0.27 0.03 -0.55 8.25 8.02 3hoeA1 ILE 93 HA 0.12 0.25 1.09 -0.75 4.18 4.88 3hoeA1 ILE 93 HB 0.01 -0.02 0.08 -0.04 1.89 1.92 3hoeA1 ILE 93 HG12 0.07 0.01 -0.04 -0.04 1.49 1.49 3hoeA1 ILE 93 HG13 0.08 -0.08 -0.43 -0.04 1.21 0.73 3hoeA1 ILE 93 HG23 0.02 0.04 -0.15 -0.04 0.93 0.80 3hoeA1 ILE 93 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.73 3hoeA1 LYS 94 H -0.32 0.35 0.26 -0.55 8.42 8.15 3hoeA1 LYS 94 HA -0.21 -0.02 0.33 -0.75 4.32 3.67 3hoeA1 LYS 94 HB2 -1.93 -0.10 0.24 -0.04 1.87 0.04 3hoeA1 LYS 94 HB3 -0.47 -0.01 0.19 -0.04 1.79 1.46 3hoeA1 LYS 94 HG2 -0.18 0.15 0.06 -0.04 1.46 1.45 3hoeA1 LYS 94 HG3 -0.27 -0.02 0.10 -0.04 1.46 1.23 3hoeA1 LYS 94 HD2 -0.34 -0.14 0.04 -0.04 1.69 1.21 3hoeA1 LYS 94 HD3 -0.20 0.20 0.12 -0.04 1.68 1.76 3hoeA1 LYS 94 HE2 -0.02 0.03 0.03 -0.04 2.99 2.99 3hoeA1 LYS 94 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 3hoeA1 THR 95 H -0.05 0.02 0.20 -0.55 8.28 7.91 3hoeA1 THR 95 HA -0.02 0.13 0.40 -0.75 4.39 4.14 3hoeA1 THR 95 HB 0.01 0.03 0.14 -0.04 4.32 4.46 3hoeA1 THR 95 HG23 0.01 -0.02 0.00 -0.04 1.22 1.17 3hoeA1 LYS 96 H -0.00 0.11 0.14 -0.55 8.42 8.12 3hoeA1 LYS 96 HA -0.00 0.13 0.61 -0.75 4.32 4.30 3hoeA1 LYS 96 HB2 0.00 0.07 0.02 -0.04 1.87 1.93 3hoeA1 LYS 96 HB3 -0.00 -0.06 0.11 -0.04 1.79 1.79 3hoeA1 LYS 96 HG2 -0.00 -0.00 -0.39 -0.04 1.46 1.02 3hoeA1 LYS 96 HG3 0.00 0.02 -0.07 -0.04 1.46 1.38 3hoeA1 LYS 96 HD2 0.00 0.15 -0.11 -0.04 1.69 1.69 3hoeA1 LYS 96 HD3 -0.01 -0.08 -0.10 -0.04 1.68 1.46 3hoeA1 LYS 96 HE2 -0.01 0.06 -0.17 -0.04 2.99 2.83 3hoeA1 LYS 96 HE3 -0.01 -0.11 -0.31 -0.04 2.99 2.52 3hoeA1 ASP 97 H 0.00 0.19 0.18 -0.55 8.40 8.23 3hoeA1 ASP 97 HA 0.01 0.05 0.50 -0.75 4.63 4.43 3hoeA1 ASP 97 HB2 0.02 0.09 0.14 -0.04 2.71 2.92 3hoeA1 ASP 97 HB3 0.02 0.00 0.21 -0.04 2.70 2.89 3hoeA1 SER 98 H 0.01 0.16 0.24 -0.55 8.46 8.32 3hoeA1 SER 98 HA -0.01 0.13 0.27 -0.75 4.49 4.13 3hoeA1 SER 98 HB2 0.00 -0.05 0.14 -0.04 3.95 4.00 3hoeA1 SER 98 HB3 -0.00 0.01 0.02 -0.04 3.93 3.93 3hoeA1 SER 99 H 0.01 -0.03 -0.39 -0.55 8.46 7.50 3hoeA1 SER 99 HA -0.00 0.13 0.47 -0.75 4.49 4.34 3hoeA1 SER 99 HB2 0.01 0.01 0.08 -0.04 3.95 4.02 3hoeA1 SER 99 HB3 0.02 -0.05 0.03 -0.04 3.93 3.89 3hoeA1 LEU 100 H 0.01 0.34 -0.17 -0.55 8.37 8.00 3hoeA1 LEU 100 HA 0.03 0.07 0.81 -0.75 4.35 4.50 3hoeA1 LEU 100 HB2 0.01 0.16 0.13 -0.04 1.64 1.90 3hoeA1 LEU 100 HB3 0.03 -0.14 0.11 -0.04 1.64 1.61 3hoeA1 LEU 100 HG 0.04 -0.10 -0.02 -0.04 1.64 1.52 3hoeA1 LEU 100 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.92 3hoeA1 LEU 100 HD23 0.09 0.01 -0.10 -0.04 0.89 0.85 3hoeA1 GLN 101 H -0.05 -0.02 0.21 -0.55 8.47 8.06 3hoeA1 GLN 101 HA -0.19 0.29 0.93 -0.75 4.36 4.64 3hoeA1 GLN 101 HB2 -0.96 -0.05 0.01 -0.04 2.15 1.11 3hoeA1 GLN 101 HB3 -0.45 -0.00 0.09 -0.04 2.02 1.62 3hoeA1 GLN 101 HG2 -0.12 0.10 -0.19 -0.04 2.40 2.14 3hoeA1 GLN 101 HG3 -0.10 0.04 -0.19 -0.04 2.39 2.09 3hoeA1 GLN 101 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 3hoeA1 GLN 101 HE22 -0.14 0.01 -0.00 -0.04 7.69 7.52 3hoeA1 TYR 102 H 0.03 -0.08 0.18 -0.55 8.29 7.87 3hoeA1 TYR 102 HA 0.02 0.26 1.03 -0.75 4.56 5.13 3hoeA1 TYR 102 HB2 0.12 -0.01 -0.08 -0.04 3.06 3.04 3hoeA1 TYR 102 HB3 0.11 0.28 0.18 -0.04 2.98 3.51 3hoeA1 TYR 102 HD2 0.08 0.03 -0.03 -0.04 7.15 7.20 3hoeA1 TYR 102 HE2 0.05 0.02 0.03 -0.04 6.85 6.91 3hoeA1 VAL 103 H 0.05 -0.01 0.10 -0.55 8.24 7.83 3hoeA1 VAL 103 HA -0.08 0.29 1.02 -0.75 4.13 4.61 3hoeA1 VAL 103 HB -0.08 0.09 0.11 -0.04 2.12 2.19 3hoeA1 VAL 103 HG13 -0.28 -0.03 -0.26 -0.04 0.97 0.37 3hoeA1 VAL 103 HG23 0.06 -0.03 -0.06 -0.04 0.95 0.88 3hoeA1 ARG 104 H 0.00 0.73 0.29 -0.55 8.46 8.92 3hoeA1 ARG 104 HA 0.00 0.03 0.54 -0.75 4.34 4.15 3hoeA1 ARG 104 HB2 0.04 0.08 -0.18 -0.04 1.90 1.80 3hoeA1 ARG 104 HB3 0.11 -0.03 -0.09 -0.04 1.80 1.76 3hoeA1 ARG 104 HG2 0.05 -0.06 -0.43 -0.04 1.67 1.20 3hoeA1 ARG 104 HG3 0.01 -0.02 -0.00 -0.04 1.67 1.62 3hoeA1 ARG 104 HD2 0.05 0.05 -0.08 -0.04 3.22 3.21 3hoeA1 ARG 104 HD3 0.17 0.02 -0.20 -0.04 3.22 3.17 3hoeA1 SER 105 H -0.06 0.21 0.15 -0.55 8.46 8.22 3hoeA1 SER 105 HA -0.34 0.27 0.88 -0.75 4.49 4.54 3hoeA1 SER 105 HB2 -0.08 0.01 0.01 -0.04 3.95 3.86 3hoeA1 SER 105 HB3 -0.07 0.07 -0.02 -0.04 3.93 3.87 3hoeA1 GLY 106 H -0.60 0.54 0.26 -0.55 8.43 8.08 3hoeA1 GLY 106 HA2 -0.25 0.02 0.29 -0.51 4.01 3.56 3hoeA1 GLY 106 HA3 -0.30 0.12 0.47 -0.51 4.01 3.79 3hoeA1 TYR 107 H -0.51 0.22 0.28 -0.55 8.29 7.73 3hoeA1 TYR 107 HA 0.19 0.21 0.98 -0.75 4.56 5.19 3hoeA1 TYR 107 HB2 0.04 0.07 0.05 -0.04 3.06 3.19 3hoeA1 TYR 107 HB3 -0.00 -0.01 -0.00 -0.04 2.98 2.93 3hoeA1 TYR 107 HD2 -0.02 0.07 -0.14 -0.04 7.15 7.02 3hoeA1 TYR 107 HE2 -0.00 0.07 -0.13 -0.04 6.85 6.75 3hoeA1 VAL 108 H 0.35 0.70 0.27 -0.55 8.24 9.01 3hoeA1 VAL 108 HA 0.25 0.22 0.89 -0.75 4.13 4.74 3hoeA1 VAL 108 HB 0.31 -0.07 0.15 -0.04 2.12 2.46 3hoeA1 VAL 108 HG13 0.19 0.00 -0.19 -0.04 0.97 0.94 3hoeA1 VAL 108 HG23 0.12 0.03 -0.23 -0.04 0.95 0.83 3hoeA1 ILE 109 H 0.25 0.75 0.23 -0.55 8.25 8.93 3hoeA1 ILE 109 HA 0.08 0.23 1.21 -0.75 4.18 4.95 3hoeA1 ILE 109 HB -0.10 0.13 0.07 -0.04 1.89 1.95 3hoeA1 ILE 109 HG12 0.10 0.12 -0.02 -0.04 1.49 1.66 3hoeA1 ILE 109 HG13 0.00 -0.02 -0.66 -0.04 1.21 0.49 3hoeA1 ILE 109 HG23 0.01 -0.07 -0.26 -0.04 0.93 0.57 3hoeA1 ILE 109 HD13 -0.24 -0.01 -0.17 -0.04 0.88 0.41 3hoeA1 ASP 110 H -0.38 0.61 0.27 -0.55 8.40 8.35 3hoeA1 ASP 110 HA -0.02 0.09 0.69 -0.75 4.63 4.63 3hoeA1 ASP 110 HB2 -0.94 0.09 0.06 -0.04 2.71 1.88 3hoeA1 ASP 110 HB3 -0.19 0.03 0.10 -0.04 2.70 2.60 3hoeA1 GLY 111 H 0.14 0.91 0.27 -0.55 8.43 9.21 3hoeA1 GLY 111 HA2 0.05 0.08 0.49 -0.51 4.01 4.12 3hoeA1 GLY 111 HA3 0.29 0.08 0.30 -0.51 4.01 4.17 3hoeA1 GLU 112 H 0.10 -0.06 -0.35 -0.55 8.60 7.75 3hoeA1 GLU 112 HA 0.04 0.24 0.72 -0.75 4.29 4.53 3hoeA1 GLU 112 HB2 0.08 -0.13 0.02 -0.04 2.09 2.02 3hoeA1 GLU 112 HB3 0.02 0.04 0.08 -0.04 1.99 2.09 3hoeA1 GLU 112 HG2 -0.05 0.12 -0.03 -0.04 2.34 2.34 3hoeA1 GLU 112 HG3 -0.04 -0.06 -0.36 -0.04 2.34 1.84 3hoeA1 HIS 113 H 0.12 0.19 -0.15 -0.55 8.41 8.02 3hoeA1 HIS 113 HA -0.06 0.07 0.53 -0.75 4.63 4.41 3hoeA1 HIS 113 HB2 -0.12 0.05 0.06 -0.04 3.26 3.22 3hoeA1 HIS 113 HB3 -0.05 -0.01 0.03 -0.04 3.20 3.13 3hoeA1 HIS 113 HD2 -0.13 0.19 -0.17 -0.04 6.97 6.81 3hoeA1 HIS 113 HE1 -0.04 0.18 -0.33 -0.04 7.75 7.51 3hoeA1 SER 114 H -0.91 0.24 0.16 -0.55 8.46 7.40 3hoeA1 SER 114 HA -0.17 0.06 0.16 -0.75 4.49 3.79 3hoeA1 SER 114 HB2 -0.08 -0.06 0.13 -0.04 3.95 3.90 3hoeA1 SER 114 HB3 -0.08 0.22 -0.04 -0.04 3.93 3.99 3hoeA1 GLY 115 H -0.08 0.14 0.10 -0.55 8.43 8.04 3hoeA1 GLY 115 HA2 -0.08 0.03 0.35 -0.51 4.01 3.81 3hoeA1 GLY 115 HA3 -0.09 -0.01 0.33 -0.51 4.01 3.72 3hoeA1 SER 116 H -0.06 0.09 0.22 -0.55 8.46 8.16 3hoeA1 SER 116 HA 0.04 0.31 0.86 -0.75 4.49 4.95 3hoeA1 SER 116 HB2 0.00 0.04 0.18 -0.04 3.95 4.13 3hoeA1 SER 116 HB3 -0.01 -0.05 0.05 -0.04 3.93 3.88 3hoeA1 ASN 117 H -0.15 0.36 -0.10 -0.55 8.53 8.09 3hoeA1 ASN 117 HA 0.00 -0.03 0.44 -0.75 4.76 4.42 3hoeA1 ASN 117 HB2 -0.28 -0.08 0.06 -0.04 2.88 2.53 3hoeA1 ASN 117 HB3 -0.01 0.09 0.12 -0.04 2.79 2.94 3hoeA1 ASN 117 HD21 -0.09 -0.01 0.06 -0.04 7.03 6.95 3hoeA1 ASN 117 HD22 -0.12 -0.03 0.10 -0.04 7.74 7.65 3hoeA1 GLU 118 H 0.05 0.04 0.17 -0.55 8.60 8.31 3hoeA1 GLU 118 HA -0.02 0.10 0.59 -0.75 4.29 4.21 3hoeA1 GLU 118 HB2 0.03 0.04 0.14 -0.04 2.09 2.26 3hoeA1 GLU 118 HB3 0.12 -0.02 0.12 -0.04 1.99 2.17 3hoeA1 GLU 118 HG2 0.06 -0.01 -0.29 -0.04 2.34 2.06 3hoeA1 GLU 118 HG3 -0.13 -0.03 0.09 -0.04 2.34 2.24 3hoeA1 LYS 119 H -0.16 0.14 0.18 -0.55 8.42 8.02 3hoeA1 LYS 119 HA -0.18 0.17 0.96 -0.75 4.32 4.51 3hoeA1 LYS 119 HB2 -0.49 0.06 -0.04 -0.04 1.87 1.36 3hoeA1 LYS 119 HB3 -0.25 0.07 0.07 -0.04 1.79 1.64 3hoeA1 LYS 119 HG2 -0.25 0.08 -0.11 -0.04 1.46 1.14 3hoeA1 LYS 119 HG3 -0.21 -0.06 -0.35 -0.04 1.46 0.80 3hoeA1 LYS 119 HD2 -0.21 -0.06 0.15 -0.04 1.69 1.53 3hoeA1 LYS 119 HD3 -0.44 0.00 -0.02 -0.04 1.68 1.18 3hoeA1 LYS 119 HE2 -0.19 -0.00 -0.03 -0.04 2.99 2.73 3hoeA1 LYS 119 HE3 -0.15 -0.09 -0.03 -0.04 2.99 2.68 3hoeA1 GLY 120 H -0.30 0.11 0.23 -0.55 8.43 7.92 3hoeA1 GLY 120 HA2 0.03 0.03 0.34 -0.51 4.01 3.90 3hoeA1 GLY 120 HA3 -0.02 0.24 1.01 -0.51 4.01 4.73 3hoeA1 TYR 121 H 0.23 0.62 0.35 -0.55 8.29 8.94 3hoeA1 TYR 121 HA 0.02 0.27 1.08 -0.75 4.56 5.18 3hoeA1 TYR 121 HB2 0.12 -0.01 -0.05 -0.04 3.06 3.08 3hoeA1 TYR 121 HB3 0.08 0.05 -0.08 -0.04 2.98 2.99 3hoeA1 TYR 121 HD2 -0.07 0.06 -0.23 -0.04 7.15 6.87 3hoeA1 TYR 121 HE2 -0.36 0.00 -0.07 -0.04 6.85 6.37 3hoeA1 VAL 122 H 0.24 0.63 0.36 -0.55 8.24 8.92 3hoeA1 VAL 122 HA 0.32 0.18 0.98 -0.75 4.13 4.86 3hoeA1 VAL 122 HB 0.41 -0.03 0.02 -0.04 2.12 2.48 3hoeA1 VAL 122 HG13 0.20 0.03 -0.08 -0.04 0.97 1.09 3hoeA1 VAL 122 HG23 0.14 -0.02 -0.28 -0.04 0.95 0.75 3hoeA1 TYR 123 H 0.09 0.47 0.28 -0.55 8.29 8.58 3hoeA1 TYR 123 HA 0.24 0.18 0.96 -0.75 4.56 5.19 3hoeA1 TYR 123 HB2 0.04 0.22 0.10 -0.04 3.06 3.38 3hoeA1 TYR 123 HB3 0.12 -0.11 -0.34 -0.04 2.98 2.61 3hoeA1 TYR 123 HD2 0.06 -0.01 -0.38 -0.04 7.15 6.78 3hoeA1 TYR 123 HE2 0.01 0.03 -0.36 -0.04 6.85 6.48 3hoeA1 TYR 124 H 0.09 0.48 0.41 -0.55 8.29 8.72 3hoeA1 TYR 124 HA -0.23 0.22 0.52 -0.75 4.56 4.32 3hoeA1 TYR 124 HB2 -0.13 0.06 0.24 -0.04 3.06 3.18 3hoeA1 TYR 124 HB3 -0.12 -0.08 0.14 -0.04 2.98 2.89 3hoeA1 TYR 124 HD2 -0.06 0.05 -0.21 -0.04 7.15 6.89 3hoeA1 TYR 124 HE2 0.04 0.04 -0.23 -0.04 6.85 6.66 3hoeA1 LYS 125 H 0.17 0.68 0.42 -0.55 8.42 9.14 3hoeA1 LYS 125 HA -0.09 0.27 0.72 -0.75 4.32 4.47 3hoeA1 LYS 125 HB2 -0.03 0.06 0.09 -0.04 1.87 1.95 3hoeA1 LYS 125 HB3 0.02 -0.02 -0.13 -0.04 1.79 1.62 3hoeA1 LYS 125 HG2 0.22 -0.04 -0.17 -0.04 1.46 1.44 3hoeA1 LYS 125 HG3 0.05 -0.07 -0.28 -0.04 1.46 1.12 3hoeA1 LYS 125 HD2 0.02 -0.06 -0.46 -0.04 1.69 1.15 3hoeA1 LYS 125 HD3 -0.01 0.02 -0.29 -0.04 1.68 1.36 3hoeA1 LYS 125 HE2 -0.04 -0.08 -0.24 -0.04 2.99 2.58 3hoeA1 LYS 125 HE3 -0.01 -0.01 -0.20 -0.04 2.99 2.72 3hoeA1 GLY 126 H -0.09 0.69 0.40 -0.55 8.43 8.89 3hoeA1 GLY 126 HA2 -0.20 0.18 0.72 -0.51 4.01 4.19 3hoeA1 GLY 126 HA3 -0.86 -0.04 0.39 -0.51 4.01 2.99 3hoeA1 ASN 127 H 0.01 0.63 0.37 -0.55 8.53 9.00 3hoeA1 ASN 127 HA 0.18 0.19 0.67 -0.75 4.76 5.05 3hoeA1 ASN 127 HB2 0.11 -0.11 0.18 -0.04 2.88 3.01 3hoeA1 ASN 127 HB3 0.06 0.03 0.10 -0.04 2.79 2.93 3hoeA1 ASN 127 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.95 3hoeA1 ASN 127 HD22 0.02 0.04 -0.03 -0.04 7.74 7.73 3hoeA1 SER 128 H 0.14 0.13 0.16 -0.55 8.46 8.35 3hoeA1 SER 128 HA 0.07 0.06 0.35 -0.75 4.49 4.22 3hoeA1 SER 128 HB2 0.14 -0.01 -0.07 -0.04 3.95 3.96 3hoeA1 SER 128 HB3 0.03 0.14 0.32 -0.04 3.93 4.37 3hoeA1 PRO 129 HA -0.31 0.28 0.55 -0.51 4.44 4.45 3hoeA1 PRO 129 HB2 -0.04 0.01 0.00 -0.04 2.28 2.21 3hoeA1 PRO 129 HB3 -0.13 0.06 0.06 -0.04 2.02 1.97 3hoeA1 PRO 129 HG2 0.03 0.05 0.06 -0.04 2.03 2.12 3hoeA1 PRO 129 HG3 0.09 0.11 0.01 -0.04 2.03 2.20 3hoeA1 PRO 129 HD2 0.05 0.07 0.17 -0.04 3.68 3.93 3hoeA1 PRO 129 HD3 0.14 -0.10 0.17 -0.04 3.65 3.81 3hoeA1 ALA 130 H -0.11 0.47 0.09 -0.55 8.40 8.30 3hoeA1 ALA 130 HA -0.05 0.06 0.14 -0.75 4.34 3.73 3hoeA1 ALA 130 HB3 0.02 0.00 -0.05 -0.04 1.41 1.34 3hoeA1 LYS 131 H -0.04 0.19 0.34 -0.55 8.42 8.35 3hoeA1 LYS 131 HA -0.03 0.17 0.91 -0.75 4.32 4.62 3hoeA1 LYS 131 HB2 -0.03 -0.07 0.19 -0.04 1.87 1.92 3hoeA1 LYS 131 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.70 3hoeA1 LYS 131 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 3hoeA1 LYS 131 HG3 -0.02 0.19 -0.11 -0.04 1.46 1.48 3hoeA1 LYS 131 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.62 3hoeA1 LYS 131 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 3hoeA1 LYS 131 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 3hoeA1 LYS 131 HE3 -0.00 0.07 -0.01 -0.04 2.99 3.00 3hoeA1 GLU 132 H -0.06 0.36 0.29 -0.55 8.60 8.65 3hoeA1 GLU 132 HA -0.08 0.14 0.83 -0.75 4.29 4.43 3hoeA1 GLU 132 HB2 -0.06 -0.01 0.03 -0.04 2.09 2.01 3hoeA1 GLU 132 HB3 -0.09 -0.01 -0.16 -0.04 1.99 1.69 3hoeA1 GLU 132 HG2 -0.05 0.04 0.01 -0.04 2.34 2.29 3hoeA1 GLU 132 HG3 -0.04 -0.02 -0.06 -0.04 2.34 2.17 3hoeA1 LEU 133 H -0.18 0.19 0.03 -0.55 8.37 7.87 3hoeA1 LEU 133 HA -0.47 0.24 0.74 -0.75 4.35 4.12 3hoeA1 LEU 133 HB2 -0.36 -0.03 -0.01 -0.04 1.64 1.20 3hoeA1 LEU 133 HB3 -1.21 0.06 -0.04 -0.04 1.64 0.41 3hoeA1 LEU 133 HG -0.15 -0.08 -0.49 -0.04 1.64 0.88 3hoeA1 LEU 133 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 3hoeA1 LEU 133 HD23 -0.17 0.04 -0.22 -0.04 0.89 0.50 3hoeA1 PRO 134 HA -0.18 -0.07 0.34 -0.51 4.44 4.02 3hoeA1 PRO 134 HB2 -0.20 0.04 -0.02 -0.04 2.28 2.05 3hoeA1 PRO 134 HB3 -0.14 -0.06 0.04 -0.04 2.02 1.82 3hoeA1 PRO 134 HG2 -0.20 0.06 0.04 -0.04 2.03 1.89 3hoeA1 PRO 134 HG3 -0.14 0.05 0.06 -0.04 2.03 1.95 3hoeA1 PRO 134 HD2 -1.18 0.10 0.10 -0.04 3.68 2.66 3hoeA1 PRO 134 HD3 -0.34 0.31 0.01 -0.04 3.65 3.59 3hoeA1 VAL 135 H -0.09 -0.03 0.20 -0.55 8.24 7.77 3hoeA1 VAL 135 HA -0.06 0.29 0.53 -0.75 4.13 4.14 3hoeA1 VAL 135 HB -0.04 -0.14 0.18 -0.04 2.12 2.09 3hoeA1 VAL 135 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.86 3hoeA1 VAL 135 HG23 -0.07 0.03 0.05 -0.04 0.95 0.91 3hoeA1 ASN 136 H -0.02 0.03 0.17 -0.55 8.53 8.16 3hoeA1 ASN 136 HA 0.00 0.14 0.37 -0.75 4.76 4.51 3hoeA1 ASN 136 HB2 -0.01 -0.04 0.15 -0.04 2.88 2.94 3hoeA1 ASN 136 HB3 -0.00 0.01 -0.01 -0.04 2.79 2.75 3hoeA1 ASN 136 HD21 -0.00 0.01 0.02 -0.04 7.03 7.02 3hoeA1 ASN 136 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.69 3hoeA1 GLN 137 H 0.00 -0.02 -0.45 -0.55 8.47 7.46 3hoeA1 GLN 137 HA 0.01 0.16 0.32 -0.75 4.36 4.11 3hoeA1 GLN 137 HB2 -0.02 -0.10 -0.02 -0.04 2.15 1.97 3hoeA1 GLN 137 HB3 -0.01 0.05 -0.15 -0.04 2.02 1.86 3hoeA1 GLN 137 HG2 -0.00 0.02 0.01 -0.04 2.40 2.38 3hoeA1 GLN 137 HG3 -0.00 -0.00 -0.03 -0.04 2.39 2.31 3hoeA1 GLN 137 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 3hoeA1 GLN 137 HE22 -0.00 0.03 0.00 -0.04 7.69 7.68 3hoeA1 LEU 138 H 0.02 0.17 0.14 -0.55 8.37 8.14 3hoeA1 LEU 138 HA 0.04 0.19 0.98 -0.75 4.35 4.81 3hoeA1 LEU 138 HB2 0.01 0.00 0.07 -0.04 1.64 1.69 3hoeA1 LEU 138 HB3 0.01 -0.03 0.20 -0.04 1.64 1.79 3hoeA1 LEU 138 HG 0.02 0.04 -0.29 -0.04 1.64 1.36 3hoeA1 LEU 138 HD13 0.00 0.01 -0.13 -0.04 0.93 0.77 3hoeA1 LEU 138 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 3hoeA1 LEU 139 H 0.08 0.64 0.27 -0.55 8.37 8.81 3hoeA1 LEU 139 HA -0.03 0.13 0.84 -0.75 4.35 4.54 3hoeA1 LEU 139 HB2 0.20 0.03 0.06 -0.04 1.64 1.88 3hoeA1 LEU 139 HB3 -0.34 0.01 -0.05 -0.04 1.64 1.22 3hoeA1 LEU 139 HG 0.04 -0.06 -0.28 -0.04 1.64 1.29 3hoeA1 LEU 139 HD13 0.03 0.02 -0.04 -0.04 0.93 0.90 3hoeA1 LEU 139 HD23 -0.36 -0.00 -0.12 -0.04 0.89 0.36 3hoeA1 THR 140 H 0.00 0.19 0.21 -0.55 8.28 8.14 3hoeA1 THR 140 HA 0.17 0.34 1.14 -0.75 4.39 5.28 3hoeA1 THR 140 HB 0.05 0.02 0.20 -0.04 4.32 4.55 3hoeA1 THR 140 HG23 0.08 -0.01 -0.19 -0.04 1.22 1.06 3hoeA1 TYR 141 H 0.50 0.54 0.22 -0.55 8.29 8.99 3hoeA1 TYR 141 HA 0.22 0.21 0.69 -0.75 4.56 4.92 3hoeA1 TYR 141 HB2 0.29 -0.05 -0.06 -0.04 3.06 3.20 3hoeA1 TYR 141 HB3 0.25 -0.07 -0.28 -0.04 2.98 2.83 3hoeA1 TYR 141 HD2 0.22 0.01 -0.31 -0.04 7.15 7.02 3hoeA1 TYR 141 HE2 0.33 0.05 -0.31 -0.04 6.85 6.88 3hoeA1 THR 142 H 0.22 0.61 0.34 -0.55 8.28 8.90 3hoeA1 THR 142 HA 0.16 0.26 1.14 -0.75 4.39 5.20 3hoeA1 THR 142 HB 0.10 0.01 0.19 -0.04 4.32 4.58 3hoeA1 THR 142 HG23 0.08 0.00 -0.01 -0.04 1.22 1.25 3hoeA1 GLY 143 H 0.16 0.70 0.41 -0.55 8.43 9.16 3hoeA1 GLY 143 HA2 0.15 0.01 0.59 -0.51 4.01 4.24 3hoeA1 GLY 143 HA3 0.22 0.25 0.77 -0.51 4.01 4.74 3hoeA1 SER 144 H 0.22 0.47 0.42 -0.55 8.46 9.03 3hoeA1 SER 144 HA 0.30 0.10 1.26 -0.75 4.49 5.40 3hoeA1 SER 144 HB2 0.14 0.19 0.31 -0.04 3.95 4.55 3hoeA1 SER 144 HB3 0.13 -0.05 0.02 -0.04 3.93 3.99 3hoeA1 TRP 145 H 0.24 0.59 0.28 -0.55 7.97 8.53 3hoeA1 TRP 145 HA 0.16 0.09 0.66 -0.75 4.62 4.77 3hoeA1 TRP 145 HB2 0.14 0.16 0.14 -0.04 3.23 3.63 3hoeA1 TRP 145 HB3 0.19 -0.03 -0.09 -0.04 3.23 3.26 3hoeA1 TRP 145 HD1 0.12 -0.11 -0.73 -0.04 7.22 6.46 3hoeA1 TRP 145 HE1 0.16 0.44 -0.02 -0.04 10.20 10.74 3hoeA1 TRP 145 HE3 0.05 0.10 -0.19 -0.04 7.59 7.50 3hoeA1 TRP 145 HZ2 0.05 0.04 -0.37 -0.04 7.44 7.12 3hoeA1 TRP 145 HZ3 -0.10 -0.02 -0.23 -0.04 7.13 6.73 3hoeA1 TRP 145 HH2 -0.71 -0.00 -0.21 -0.04 7.19 6.23 3hoeA1 ASP 146 H 0.27 0.71 0.38 -0.55 8.40 9.20 3hoeA1 ASP 146 HA -0.31 0.11 0.80 -0.75 4.63 4.47 3hoeA1 ASP 146 HB2 0.03 0.01 -0.06 -0.04 2.71 2.65 3hoeA1 ASP 146 HB3 0.03 -0.04 0.04 -0.04 2.70 2.69 3hoeA1 PHE 147 H -0.50 0.12 0.30 -0.55 8.34 7.71 3hoeA1 PHE 147 HA -0.00 0.29 0.89 -0.75 4.62 5.04 3hoeA1 PHE 147 HB2 0.09 0.05 -0.04 -0.04 3.15 3.21 3hoeA1 PHE 147 HB3 0.11 0.04 -0.29 -0.04 3.06 2.87 3hoeA1 PHE 147 HD2 -0.41 0.04 -0.40 -0.04 7.28 6.47 3hoeA1 PHE 147 HE2 -1.00 0.04 -0.24 -0.04 7.38 6.14 3hoeA1 PHE 147 HZ -0.03 0.05 -0.21 -0.04 7.32 7.09 3hoeA1 THR 148 H 0.31 0.54 0.35 -0.55 8.28 8.93 3hoeA1 THR 148 HA 0.07 0.35 0.69 -0.75 4.39 4.74 3hoeA1 THR 148 HB 0.02 -0.06 -0.02 -0.04 4.32 4.23 3hoeA1 THR 148 HG23 0.20 -0.01 -0.02 -0.04 1.22 1.35 3hoeA1 SER 149 H 0.09 0.43 0.21 -0.55 8.46 8.65 3hoeA1 SER 149 HA 0.15 0.09 0.78 -0.75 4.49 4.76 3hoeA1 SER 149 HB2 0.19 0.09 0.32 -0.04 3.95 4.51 3hoeA1 SER 149 HB3 -0.02 -0.07 0.19 -0.04 3.93 3.99 3hoeA1 ASN 150 H 0.12 0.34 0.29 -0.55 8.53 8.73 3hoeA1 ASN 150 HA 0.04 0.14 0.78 -0.75 4.76 4.97 3hoeA1 ASN 150 HB2 0.04 0.21 0.16 -0.04 2.88 3.25 3hoeA1 ASN 150 HB3 0.07 -0.04 0.26 -0.04 2.79 3.04 3hoeA1 ASN 150 HD21 0.06 -0.05 -0.06 -0.04 7.03 6.94 3hoeA1 ASN 150 HD22 0.05 0.03 -0.07 -0.04 7.74 7.71 3hoeA1 ALA 151 H 0.01 0.54 0.20 -0.55 8.40 8.61 3hoeA1 ALA 151 HA 0.01 0.33 0.59 -0.75 4.34 4.53 3hoeA1 ALA 151 HB3 -0.02 0.04 -0.26 -0.04 1.41 1.12 3hoeA1 ASN 152 H 0.01 0.71 0.24 -0.55 8.53 8.96 3hoeA1 ASN 152 HA -0.01 0.21 0.98 -0.75 4.76 5.19 3hoeA1 ASN 152 HB2 0.02 0.01 -0.17 -0.04 2.88 2.70 3hoeA1 ASN 152 HB3 -0.02 0.03 0.15 -0.04 2.79 2.91 3hoeA1 ASN 152 HD21 0.00 -0.05 -0.02 -0.04 7.03 6.92 3hoeA1 ASN 152 HD22 0.02 0.04 -0.04 -0.04 7.74 7.73 3hoeA1 LEU 153 H -0.03 0.95 0.21 -0.55 8.37 8.95 3hoeA1 LEU 153 HA -0.02 0.00 0.19 -0.75 4.35 3.77 3hoeA1 LEU 153 HB2 -0.04 0.19 0.11 -0.04 1.64 1.86 3hoeA1 LEU 153 HB3 -0.08 -0.10 -0.10 -0.04 1.64 1.33 3hoeA1 LEU 153 HG -0.04 0.10 -0.26 -0.04 1.64 1.39 3hoeA1 LEU 153 HD13 -0.05 -0.02 -0.26 -0.04 0.93 0.56 3hoeA1 LEU 153 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.73 3hoeA1 ASN 154 H -0.04 0.08 -0.64 -0.55 8.53 7.38 3hoeA1 ASN 154 HA -0.07 0.02 0.41 -0.75 4.76 4.36 3hoeA1 ASN 154 HB2 -0.04 0.06 0.04 -0.04 2.88 2.90 3hoeA1 ASN 154 HB3 -0.04 -0.10 -0.01 -0.04 2.79 2.60 3hoeA1 ASN 154 HD21 -0.04 0.00 -0.05 -0.04 7.03 6.89 3hoeA1 ASN 154 HD22 -0.03 0.05 -0.07 -0.04 7.74 7.64 3hoeA1 ASN 155 H -0.05 0.16 0.24 -0.55 8.53 8.33 3hoeA1 ASN 155 HA -0.02 0.14 0.36 -0.75 4.76 4.49 3hoeA1 ASN 155 HB2 -0.00 0.05 0.13 -0.04 2.88 3.02 3hoeA1 ASN 155 HB3 -0.02 -0.05 0.15 -0.04 2.79 2.83 3hoeA1 ASN 155 HD21 0.00 0.01 -0.11 -0.04 7.03 6.88 3hoeA1 ASN 155 HD22 -0.01 -0.04 -0.10 -0.04 7.74 7.55 3hoeA1 GLU 156 H -0.03 0.01 -0.28 -0.55 8.60 7.75 3hoeA1 GLU 156 HA -0.01 0.10 0.40 -0.75 4.29 4.02 3hoeA1 GLU 156 HB2 -0.01 0.01 0.05 -0.04 2.09 2.09 3hoeA1 GLU 156 HB3 -0.02 -0.08 0.03 -0.04 1.99 1.88 3hoeA1 GLU 156 HG2 -0.00 0.05 -0.22 -0.04 2.34 2.13 3hoeA1 GLU 156 HG3 -0.01 -0.01 -0.07 -0.04 2.34 2.21 3hoeA1 GLU 157 H -0.03 0.32 -0.34 -0.55 8.60 8.01 3hoeA1 GLU 157 HA 0.01 0.02 0.30 -0.75 4.29 3.86 3hoeA1 GLU 157 HB2 -0.01 -0.09 0.06 -0.04 2.09 2.00 3hoeA1 GLU 157 HB3 -0.06 0.21 0.08 -0.04 1.99 2.17 3hoeA1 GLU 157 HG2 -0.06 0.05 -0.06 -0.04 2.34 2.23 3hoeA1 GLU 157 HG3 -0.02 0.00 -0.31 -0.04 2.34 1.97 3hoeA1 GLY 158 H -0.06 0.23 -0.26 -0.55 8.43 7.79 3hoeA1 GLY 158 HA2 -0.03 0.04 0.22 -0.51 4.01 3.73 3hoeA1 GLY 158 HA3 0.02 0.13 0.50 -0.51 4.01 4.15 3hoeA1 ARG 159 H -0.30 0.06 -0.13 -0.55 8.46 7.54 3hoeA1 ARG 159 HA -0.82 0.10 0.48 -0.75 4.34 3.36 3hoeA1 ARG 159 HB2 -0.21 -0.05 -0.11 -0.04 1.90 1.49 3hoeA1 ARG 159 HB3 -0.28 0.28 0.00 -0.04 1.80 1.76 3hoeA1 ARG 159 HG2 -1.79 -0.01 -0.11 -0.04 1.67 -0.27 3hoeA1 ARG 159 HG3 -0.50 -0.10 -0.10 -0.04 1.67 0.93 3hoeA1 ARG 159 HD2 -0.10 0.09 -0.10 -0.04 3.22 3.07 3hoeA1 ARG 159 HD3 -0.00 0.06 -0.02 -0.04 3.22 3.21 3hoeA1 PRO 160 HA -0.02 0.01 0.32 -0.51 4.44 4.25 3hoeA1 PRO 160 HB2 0.07 -0.10 -0.22 -0.04 2.28 1.98 3hoeA1 PRO 160 HB3 0.05 -0.02 -0.14 -0.04 2.02 1.88 3hoeA1 PRO 160 HG2 0.16 -0.00 0.00 -0.04 2.03 2.15 3hoeA1 PRO 160 HG3 0.08 0.49 0.10 -0.04 2.03 2.66 3hoeA1 PRO 160 HD2 0.01 0.18 0.13 -0.04 3.68 3.96 3hoeA1 PRO 160 HD3 -0.31 0.13 0.22 -0.04 3.65 3.65 3hoeA1 ASN 161 H -0.02 0.15 0.17 -0.55 8.53 8.29 3hoeA1 ASN 161 HA -0.16 0.06 0.84 -0.75 4.76 4.75 3hoeA1 ASN 161 HB2 -0.12 0.03 0.14 -0.04 2.88 2.89 3hoeA1 ASN 161 HB3 -0.65 -0.02 0.09 -0.04 2.79 2.17 3hoeA1 ASN 161 HD21 0.12 0.04 0.01 -0.04 7.03 7.16 3hoeA1 ASN 161 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 3hoeA1 TYR 162 H 0.05 0.14 -0.08 -0.55 8.29 7.85 3hoeA1 TYR 162 HA -0.09 0.18 0.84 -0.75 4.56 4.74 3hoeA1 TYR 162 HB2 -0.18 0.02 -0.27 -0.04 3.06 2.60 3hoeA1 TYR 162 HB3 -0.08 -0.01 0.11 -0.04 2.98 2.95 3hoeA1 TYR 162 HD2 -0.04 0.02 -0.01 -0.04 7.15 7.07 3hoeA1 TYR 162 HE2 -0.02 0.04 -0.02 -0.04 6.85 6.81 3hoeA1 LEU 163 H 0.16 0.34 -0.02 -0.55 8.37 8.31 3hoeA1 LEU 163 HA -0.13 0.12 0.74 -0.75 4.35 4.32 3hoeA1 LEU 163 HB2 0.23 0.05 0.12 -0.04 1.64 2.00 3hoeA1 LEU 163 HB3 0.06 -0.05 0.14 -0.04 1.64 1.75 3hoeA1 LEU 163 HG 0.08 -0.12 -0.43 -0.04 1.64 1.13 3hoeA1 LEU 163 HD13 0.23 0.04 -0.01 -0.04 0.93 1.15 3hoeA1 LEU 163 HD23 -0.00 0.02 0.12 -0.04 0.89 0.99 3hoeA1 ASN 164 H -0.29 0.16 0.03 -0.55 8.53 7.89 3hoeA1 ASN 164 HA 0.05 0.21 0.29 -0.75 4.76 4.56 3hoeA1 ASN 164 HB2 -0.05 -0.02 0.10 -0.04 2.88 2.87 3hoeA1 ASN 164 HB3 -0.09 -0.03 0.07 -0.04 2.79 2.70 3hoeA1 ASN 164 HD21 0.02 0.02 -0.05 -0.04 7.03 6.98 3hoeA1 ASN 164 HD22 -0.02 -0.04 -0.09 -0.04 7.74 7.56 3hoeA1 ASP 165 H -0.09 0.00 -0.15 -0.55 8.40 7.61 3hoeA1 ASP 165 HA -0.08 0.11 0.41 -0.75 4.63 4.32 3hoeA1 ASP 165 HB2 -0.08 -0.04 0.03 -0.04 2.71 2.57 3hoeA1 ASP 165 HB3 -0.09 0.05 -0.00 -0.04 2.70 2.62 3hoeA1 ASP 166 H -0.09 0.20 -0.39 -0.55 8.40 7.58 3hoeA1 ASP 166 HA -0.18 0.13 0.52 -0.75 4.63 4.35 3hoeA1 ASP 166 HB2 -0.10 -0.02 0.12 -0.04 2.71 2.67 3hoeA1 ASP 166 HB3 -0.78 0.01 -0.06 -0.04 2.70 1.83 3hoeA1 TYR 167 H -0.00 0.45 0.20 -0.55 8.29 8.38 3hoeA1 TYR 167 HA -0.11 0.28 1.05 -0.75 4.56 5.03 3hoeA1 TYR 167 HB2 0.01 0.06 0.03 -0.04 3.06 3.12 3hoeA1 TYR 167 HB3 -0.01 -0.12 0.05 -0.04 2.98 2.87 3hoeA1 TYR 167 HD2 -0.00 -0.01 -0.20 -0.04 7.15 6.89 3hoeA1 TYR 167 HE2 0.01 0.02 -0.11 -0.04 6.85 6.73 3hoeA1 TYR 168 H 0.19 0.59 0.35 -0.55 8.29 8.87 3hoeA1 TYR 168 HA 0.06 0.10 0.64 -0.75 4.56 4.61 3hoeA1 TYR 168 HB2 0.04 -0.05 0.20 -0.04 3.06 3.22 3hoeA1 TYR 168 HB3 0.03 0.02 0.11 -0.04 2.98 3.10 3hoeA1 TYR 168 HD2 0.02 -0.00 0.03 -0.04 7.15 7.15 3hoeA1 TYR 168 HE2 0.02 0.05 -0.04 -0.04 6.85 6.85 3hoeA1 THR 169 H 0.18 -0.01 0.03 -0.55 8.28 7.93 3hoeA1 THR 169 HA 0.11 0.15 0.66 -0.75 4.39 4.55 3hoeA1 THR 169 HB 0.06 0.01 0.05 -0.04 4.32 4.39 3hoeA1 THR 169 HG23 -0.02 -0.04 -0.06 -0.04 1.22 1.06 3hoeA1 LYS 170 H 0.11 0.13 0.14 -0.55 8.42 8.24 3hoeA1 LYS 170 HA 0.00 0.18 0.83 -0.75 4.32 4.58 3hoeA1 LYS 170 HB2 0.04 -0.04 0.09 -0.04 1.87 1.92 3hoeA1 LYS 170 HB3 -0.33 0.06 0.22 -0.04 1.79 1.70 3hoeA1 LYS 170 HG2 0.05 0.06 -0.25 -0.04 1.46 1.27 3hoeA1 LYS 170 HG3 0.03 0.04 -0.02 -0.04 1.46 1.47 3hoeA1 LYS 170 HD2 -0.32 -0.04 0.01 -0.04 1.69 1.30 3hoeA1 LYS 170 HD3 -0.17 -0.02 -0.03 -0.04 1.68 1.42 3hoeA1 LYS 170 HE2 -0.15 -0.03 0.00 -0.04 2.99 2.77 3hoeA1 LYS 170 HE3 -0.02 0.07 0.01 -0.04 2.99 3.00 3hoeA1 PHE 171 H -0.41 0.72 0.41 -0.55 8.34 8.51 3hoeA1 PHE 171 HA 0.01 0.03 0.38 -0.75 4.62 4.28 3hoeA1 PHE 171 HB2 0.01 0.13 -0.01 -0.04 3.15 3.24 3hoeA1 PHE 171 HB3 -0.00 -0.09 0.17 -0.04 3.06 3.10 3hoeA1 PHE 171 HD2 0.00 0.03 -0.09 -0.04 7.28 7.18 3hoeA1 PHE 171 HE2 -0.01 0.01 0.00 -0.04 7.38 7.34 3hoeA1 PHE 171 HZ -0.02 0.00 0.01 -0.04 7.32 7.27 3hoeA1 ILE 172 H 0.01 0.30 -0.07 -0.55 8.25 7.94 3hoeA1 ILE 172 HA -0.07 0.01 0.03 -0.75 4.18 3.40 3hoeA1 ILE 172 HB 0.04 0.03 0.06 -0.04 1.89 1.98 3hoeA1 ILE 172 HG12 0.00 -0.07 -0.14 -0.04 1.49 1.24 3hoeA1 ILE 172 HG13 0.06 -0.08 -0.19 -0.04 1.21 0.96 3hoeA1 ILE 172 HG23 -0.56 -0.01 -0.13 -0.04 0.93 0.18 3hoeA1 ILE 172 HD13 0.07 -0.01 -0.14 -0.04 0.88 0.76 3hoeA1 GLY 173 H -0.08 0.22 0.12 -0.55 8.43 8.14 3hoeA1 GLY 173 HA2 -0.04 -0.04 0.34 -0.51 4.01 3.77 3hoeA1 GLY 173 HA3 0.18 0.05 0.46 -0.51 4.01 4.19 3hoeA1 LYS 174 H 0.04 0.43 -0.26 -0.55 8.42 8.07 3hoeA1 LYS 174 HA 0.01 0.06 0.36 -0.75 4.32 4.00 3hoeA1 LYS 174 HB2 0.13 0.01 -0.06 -0.04 1.87 1.90 3hoeA1 LYS 174 HB3 0.04 -0.06 -0.17 -0.04 1.79 1.56 3hoeA1 LYS 174 HG2 -0.02 0.16 -0.29 -0.04 1.46 1.27 3hoeA1 LYS 174 HG3 0.02 0.17 -0.63 -0.04 1.46 0.98 3hoeA1 LYS 174 HD2 -0.00 0.15 -0.47 -0.04 1.69 1.33 3hoeA1 LYS 174 HD3 0.15 -0.17 -0.32 -0.04 1.68 1.31 3hoeA1 LYS 174 HE2 0.10 -0.05 -0.14 -0.04 2.99 2.87 3hoeA1 LYS 174 HE3 0.01 0.07 -0.26 -0.04 2.99 2.77 3hoeA1 ARG 175 H 0.06 0.25 0.13 -0.55 8.46 8.34 3hoeA1 ARG 175 HA -0.02 0.02 0.48 -0.75 4.34 4.06 3hoeA1 ARG 175 HB2 0.06 0.02 0.13 -0.04 1.90 2.07 3hoeA1 ARG 175 HB3 0.07 0.19 0.01 -0.04 1.80 2.02 3hoeA1 ARG 175 HG2 -0.09 0.00 0.02 -0.04 1.67 1.56 3hoeA1 ARG 175 HG3 -0.13 -0.06 0.02 -0.04 1.67 1.46 3hoeA1 ARG 175 HD2 -0.10 0.06 0.03 -0.04 3.22 3.17 3hoeA1 ARG 175 HD3 -0.08 -0.07 0.07 -0.04 3.22 3.09 3hoeA1 VAL 176 H -0.05 0.18 -0.13 -0.55 8.24 7.70 3hoeA1 VAL 176 HA -0.09 0.21 0.58 -0.75 4.13 4.08 3hoeA1 VAL 176 HB -0.25 0.03 0.02 -0.04 2.12 1.88 3hoeA1 VAL 176 HG13 -0.21 0.00 -0.12 -0.04 0.97 0.59 3hoeA1 VAL 176 HG23 -0.46 -0.03 -0.17 -0.04 0.95 0.25 3hoeA1 GLY 177 H -0.09 0.47 -0.02 -0.55 8.43 8.24 3hoeA1 GLY 177 HA2 -0.03 0.20 0.04 -0.51 4.01 3.71 3hoeA1 GLY 177 HA3 -0.05 0.19 0.09 -0.51 4.01 3.73 3hoeA1 LEU 178 H -0.13 0.18 0.17 -0.55 8.37 8.04 3hoeA1 LEU 178 HA -0.23 0.09 0.69 -0.75 4.35 4.14 3hoeA1 LEU 178 HB2 -0.57 0.00 0.01 -0.04 1.64 1.04 3hoeA1 LEU 178 HB3 -0.62 -0.01 0.12 -0.04 1.64 1.09 3hoeA1 LEU 178 HG -0.15 -0.04 -0.52 -0.04 1.64 0.90 3hoeA1 LEU 178 HD13 -0.46 -0.03 -0.04 -0.04 0.93 0.36 3hoeA1 LEU 178 HD23 -0.91 0.01 -0.14 -0.04 0.89 -0.19 3hoeA1 VAL 179 H -0.23 0.17 0.18 -0.55 8.24 7.80 3hoeA1 VAL 179 HA -0.39 0.41 1.12 -0.75 4.13 4.52 3hoeA1 VAL 179 HB -0.32 -0.10 0.07 -0.04 2.12 1.74 3hoeA1 VAL 179 HG13 -0.33 -0.03 0.04 -0.04 0.97 0.60 3hoeA1 VAL 179 HG23 -0.17 0.05 -0.16 -0.04 0.95 0.63 3hoeA1 SER 180 H -1.17 0.53 0.31 -0.55 8.46 7.58 3hoeA1 SER 180 HA -0.73 0.08 0.34 -0.75 4.49 3.42 3hoeA1 SER 180 HB2 -0.47 0.10 0.15 -0.04 3.95 3.69 3hoeA1 SER 180 HB3 -1.64 -0.00 0.19 -0.04 3.93 2.44 3hoeA1 GLY 181 H -0.68 -0.00 -0.53 -0.55 8.43 6.66 3hoeA1 GLY 181 HA2 -0.44 0.11 0.39 -0.51 4.01 3.56 3hoeA1 GLY 181 HA3 -1.08 -0.00 0.21 -0.51 4.01 2.63 3hoeA1 ASP 182 H -0.18 0.53 -0.15 -0.55 8.40 8.06 3hoeA1 ASP 182 HA 0.21 0.12 0.54 -0.75 4.63 4.74 3hoeA1 ASP 182 HB2 -0.01 0.08 0.11 -0.04 2.71 2.84 3hoeA1 ASP 182 HB3 0.10 -0.21 0.19 -0.04 2.70 2.74 3hoeA1 ALA 183 H 0.11 0.26 -0.37 -0.55 8.40 7.86 3hoeA1 ALA 183 HA 0.06 0.12 0.59 -0.75 4.34 4.37 3hoeA1 ALA 183 HB3 0.17 0.01 0.04 -0.04 1.41 1.58 3hoeA1 LYS 184 H -0.18 0.74 0.34 -0.55 8.42 8.76 3hoeA1 LYS 184 HA -0.17 0.18 0.81 -0.75 4.32 4.38 3hoeA1 LYS 184 HB2 -0.21 0.15 0.15 -0.04 1.87 1.91 3hoeA1 LYS 184 HB3 -0.18 -0.15 0.05 -0.04 1.79 1.47 3hoeA1 LYS 184 HG2 -1.15 -0.01 -0.08 -0.04 1.46 0.18 3hoeA1 LYS 184 HG3 -0.67 -0.01 -0.35 -0.04 1.46 0.39 3hoeA1 LYS 184 HD2 -0.21 0.13 -0.21 -0.04 1.69 1.36 3hoeA1 LYS 184 HD3 -0.19 -0.12 -0.03 -0.04 1.68 1.30 3hoeA1 LYS 184 HE2 -0.25 -0.09 -0.06 -0.04 2.99 2.54 3hoeA1 LYS 184 HE3 -0.28 0.13 -0.24 -0.04 2.99 2.55 3hoeA1 PRO 185 HA -0.02 0.29 0.38 -0.51 4.44 4.58 3hoeA1 PRO 185 HB2 0.02 -0.02 0.03 -0.04 2.28 2.27 3hoeA1 PRO 185 HB3 0.02 0.01 0.12 -0.04 2.02 2.14 3hoeA1 PRO 185 HG2 0.09 0.00 0.12 -0.04 2.03 2.20 3hoeA1 PRO 185 HG3 0.10 0.08 0.15 -0.04 2.03 2.32 3hoeA1 PRO 185 HD2 0.06 0.04 0.24 -0.04 3.68 3.97 3hoeA1 PRO 185 HD3 0.14 0.35 0.37 -0.04 3.65 4.47 3hoeA1 ALA 186 H -0.05 0.09 -0.35 -0.55 8.40 7.54 3hoeA1 ALA 186 HA -0.06 0.04 0.34 -0.75 4.34 3.91 3hoeA1 ALA 186 HB3 -0.06 0.01 0.06 -0.04 1.41 1.37 3hoeA1 LYS 187 H -0.15 0.55 -0.20 -0.55 8.42 8.06 3hoeA1 LYS 187 HA -0.25 0.16 0.97 -0.75 4.32 4.45 3hoeA1 LYS 187 HB2 -0.33 0.12 0.07 -0.04 1.87 1.70 3hoeA1 LYS 187 HB3 -0.52 -0.08 0.07 -0.04 1.79 1.22 3hoeA1 LYS 187 HG2 -0.16 0.05 -0.17 -0.04 1.46 1.13 3hoeA1 LYS 187 HG3 -0.15 0.00 -0.20 -0.04 1.46 1.07 3hoeA1 LYS 187 HD2 -0.11 -0.07 -0.08 -0.04 1.69 1.40 3hoeA1 LYS 187 HD3 -0.15 -0.01 -0.27 -0.04 1.68 1.21 3hoeA1 LYS 187 HE2 -0.20 0.03 -0.01 -0.04 2.99 2.76 3hoeA1 LYS 187 HE3 -0.12 0.00 -0.01 -0.04 2.99 2.82 3hoeA1 HIS 188 H -0.15 0.37 0.01 -0.55 8.41 8.09 3hoeA1 HIS 188 HA -0.24 0.06 0.77 -0.75 4.63 4.47 3hoeA1 HIS 188 HB2 -0.19 0.03 -0.04 -0.04 3.26 3.02 3hoeA1 HIS 188 HB3 -0.54 -0.05 -0.07 -0.04 3.20 2.49 3hoeA1 HIS 188 HD2 -0.31 0.13 0.01 -0.04 6.97 6.75 3hoeA1 HIS 188 HE1 0.06 -0.01 -0.05 -0.04 7.75 7.71 3hoeA1 LYS 189 H -0.27 0.13 0.06 -0.55 8.42 7.79 3hoeA1 LYS 189 HA -0.20 0.16 0.68 -0.75 4.32 4.20 3hoeA1 LYS 189 HB2 -0.09 0.01 -0.05 -0.04 1.87 1.70 3hoeA1 LYS 189 HB3 -0.05 -0.04 0.06 -0.04 1.79 1.72 3hoeA1 LYS 189 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.38 3hoeA1 LYS 189 HG3 -0.04 0.06 0.16 -0.04 1.46 1.60 3hoeA1 LYS 189 HD2 -0.05 0.03 -0.09 -0.04 1.69 1.55 3hoeA1 LYS 189 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.55 3hoeA1 LYS 189 HE2 -0.02 0.07 0.11 -0.04 2.99 3.11 3hoeA1 LYS 189 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.95 3hoeA1 TYR 190 H -0.11 0.22 0.12 -0.55 8.29 7.97 3hoeA1 TYR 190 HA 0.05 0.41 0.95 -0.75 4.56 5.21 3hoeA1 TYR 190 HB2 -0.53 0.10 0.33 -0.04 3.06 2.92 3hoeA1 TYR 190 HB3 -1.93 -0.01 0.04 -0.04 2.98 1.04 3hoeA1 TYR 190 HD2 -0.22 0.08 -0.02 -0.04 7.15 6.95 3hoeA1 TYR 190 HE2 0.01 0.10 -0.03 -0.04 6.85 6.89 3hoeA1 THR 191 H 0.39 0.47 0.31 -0.55 8.28 8.90 3hoeA1 THR 191 HA 0.27 0.18 1.09 -0.75 4.39 5.17 3hoeA1 THR 191 HB 0.12 0.09 0.08 -0.04 4.32 4.57 3hoeA1 THR 191 HG23 0.08 -0.01 -0.17 -0.04 1.22 1.08 3hoeA1 SER 192 H 0.22 0.67 0.12 -0.55 8.46 8.93 3hoeA1 SER 192 HA -0.16 0.27 1.01 -0.75 4.49 4.85 3hoeA1 SER 192 HB2 -0.21 -0.02 -0.21 -0.04 3.95 3.47 3hoeA1 SER 192 HB3 0.26 -0.03 -0.41 -0.04 3.93 3.71 3hoeA1 GLN 193 H -0.55 0.58 0.26 -0.55 8.47 8.22 3hoeA1 GLN 193 HA -0.03 0.31 0.95 -0.75 4.36 4.83 3hoeA1 GLN 193 HB2 -0.05 0.01 -0.17 -0.04 2.15 1.89 3hoeA1 GLN 193 HB3 -0.13 -0.09 0.10 -0.04 2.02 1.86 3hoeA1 GLN 193 HG2 0.01 0.06 -0.11 -0.04 2.40 2.32 3hoeA1 GLN 193 HG3 0.03 0.01 0.02 -0.04 2.39 2.42 3hoeA1 GLN 193 HE21 -0.01 -0.02 -0.09 -0.04 6.97 6.81 3hoeA1 GLN 193 HE22 -0.01 -0.02 -0.19 -0.04 7.69 7.43 3hoeA1 PHE 194 H 0.25 0.74 0.28 -0.55 8.34 9.05 3hoeA1 PHE 194 HA -0.06 0.15 1.20 -0.75 4.62 5.16 3hoeA1 PHE 194 HB2 0.00 -0.09 -0.07 -0.04 3.15 2.95 3hoeA1 PHE 194 HB3 -0.13 0.15 -0.07 -0.04 3.06 2.96 3hoeA1 PHE 194 HD2 -0.11 0.07 -0.34 -0.04 7.28 6.86 3hoeA1 PHE 194 HE2 -0.27 0.00 -0.42 -0.04 7.38 6.65 3hoeA1 PHE 194 HZ -0.98 -0.01 -0.36 -0.04 7.32 5.93 3hoeA1 GLU 195 H 0.07 0.55 0.13 -0.55 8.60 8.81 3hoeA1 GLU 195 HA 0.11 0.23 1.02 -0.75 4.29 4.89 3hoeA1 GLU 195 HB2 0.01 -0.10 0.08 -0.04 2.09 2.04 3hoeA1 GLU 195 HB3 0.02 0.02 -0.06 -0.04 1.99 1.92 3hoeA1 GLU 195 HG2 0.01 0.00 -0.10 -0.04 2.34 2.21 3hoeA1 GLU 195 HG3 0.04 0.07 -0.18 -0.04 2.34 2.22 3hoeA1 VAL 196 H 0.11 0.94 0.29 -0.55 8.24 9.03 3hoeA1 VAL 196 HA -0.12 0.27 1.09 -0.75 4.13 4.61 3hoeA1 VAL 196 HB 0.18 0.01 0.10 -0.04 2.12 2.37 3hoeA1 VAL 196 HG13 -0.93 -0.00 -0.25 -0.04 0.97 -0.25 3hoeA1 VAL 196 HG23 -0.07 -0.01 -0.26 -0.04 0.95 0.56 3hoeA1 ASP 197 H -0.14 0.68 0.22 -0.55 8.40 8.61 3hoeA1 ASP 197 HA -0.02 0.16 1.03 -0.75 4.63 5.05 3hoeA1 ASP 197 HB2 -0.03 0.03 0.03 -0.04 2.71 2.70 3hoeA1 ASP 197 HB3 -0.05 -0.03 0.23 -0.04 2.70 2.81 3hoeA1 PHE 198 H 0.13 0.39 0.11 -0.55 8.34 8.42 3hoeA1 PHE 198 HA -0.07 0.05 0.27 -0.75 4.62 4.11 3hoeA1 PHE 198 HB2 -0.07 0.11 0.12 -0.04 3.15 3.28 3hoeA1 PHE 198 HB3 -0.08 0.03 0.05 -0.04 3.06 3.02 3hoeA1 PHE 198 HD2 -0.13 0.01 -0.02 -0.04 7.28 7.10 3hoeA1 PHE 198 HE2 -0.39 0.01 -0.05 -0.04 7.38 6.90 3hoeA1 PHE 198 HZ -0.93 0.02 -0.05 -0.04 7.32 6.32 3hoeA1 ALA 199 H 0.07 0.05 -0.25 -0.55 8.40 7.73 3hoeA1 ALA 199 HA 0.04 0.12 0.46 -0.75 4.34 4.21 3hoeA1 ALA 199 HB3 0.02 -0.00 0.06 -0.04 1.41 1.44 3hoeA1 THR 200 H -0.00 0.04 -0.07 -0.55 8.28 7.70 3hoeA1 THR 200 HA 0.00 0.13 0.51 -0.75 4.39 4.27 3hoeA1 THR 200 HB -0.01 0.02 0.10 -0.04 4.32 4.39 3hoeA1 THR 200 HG23 -0.00 -0.01 0.01 -0.04 1.22 1.18 3hoeA1 LYS 201 H -0.01 0.14 -0.63 -0.55 8.42 7.36 3hoeA1 LYS 201 HA -0.06 0.01 0.27 -0.75 4.32 3.78 3hoeA1 LYS 201 HB2 0.01 0.19 -0.04 -0.04 1.87 1.98 3hoeA1 LYS 201 HB3 0.01 0.05 0.35 -0.04 1.79 2.16 3hoeA1 LYS 201 HG2 0.05 -0.08 0.01 -0.04 1.46 1.40 3hoeA1 LYS 201 HG3 0.04 0.27 -0.04 -0.04 1.46 1.70 3hoeA1 LYS 201 HD2 0.02 0.06 -0.05 -0.04 1.69 1.69 3hoeA1 LYS 201 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 3hoeA1 LYS 201 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 3hoeA1 LYS 201 HE3 0.02 -0.07 0.02 -0.04 2.99 2.93 3hoeA1 LYS 202 H -0.07 0.16 -0.12 -0.55 8.42 7.84 3hoeA1 LYS 202 HA -0.05 0.32 1.10 -0.75 4.32 4.93 3hoeA1 LYS 202 HB2 -0.04 -0.12 0.04 -0.04 1.87 1.70 3hoeA1 LYS 202 HB3 -0.04 -0.00 -0.00 -0.04 1.79 1.70 3hoeA1 LYS 202 HG2 -0.02 0.19 -0.25 -0.04 1.46 1.34 3hoeA1 LYS 202 HG3 -0.02 -0.07 -0.03 -0.04 1.46 1.29 3hoeA1 LYS 202 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.60 3hoeA1 LYS 202 HD3 -0.02 0.13 0.09 -0.04 1.68 1.84 3hoeA1 LYS 202 HE2 -0.01 0.07 -0.01 -0.04 2.99 3.00 3hoeA1 LYS 202 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.86 3hoeA1 MET 203 H -0.08 0.68 0.34 -0.55 8.47 8.86 3hoeA1 MET 203 HA -0.10 0.33 0.93 -0.75 4.52 4.92 3hoeA1 MET 203 HB2 -0.23 0.01 -0.16 -0.04 2.15 1.72 3hoeA1 MET 203 HB3 -0.23 -0.09 -0.02 -0.04 2.03 1.65 3hoeA1 MET 203 HG2 -0.13 -0.04 -0.43 -0.04 2.63 1.99 3hoeA1 MET 203 HG3 -0.11 0.09 -0.14 -0.04 2.56 2.36 3hoeA1 MET 203 HE3 -0.92 -0.02 -0.40 -0.04 2.10 0.71 3hoeA1 THR 204 H -0.03 0.46 0.28 -0.55 8.28 8.44 3hoeA1 THR 204 HA -0.05 0.41 0.88 -0.75 4.39 4.87 3hoeA1 THR 204 HB -0.05 -0.06 0.26 -0.04 4.32 4.44 3hoeA1 THR 204 HG23 -0.04 -0.00 0.01 -0.04 1.22 1.14 3hoeA1 GLY 205 H -0.08 0.29 0.31 -0.55 8.43 8.41 3hoeA1 GLY 205 HA2 -0.14 0.03 0.41 -0.51 4.01 3.80 3hoeA1 GLY 205 HA3 -0.21 0.13 0.77 -0.51 4.01 4.19 3hoeA1 LYS 206 H -0.41 0.73 0.36 -0.55 8.42 8.54 3hoeA1 LYS 206 HA -0.24 0.24 1.07 -0.75 4.32 4.64 3hoeA1 LYS 206 HB2 -0.16 -0.01 0.09 -0.04 1.87 1.75 3hoeA1 LYS 206 HB3 -0.14 0.01 -0.06 -0.04 1.79 1.56 3hoeA1 LYS 206 HG2 -0.11 0.05 0.00 -0.04 1.46 1.36 3hoeA1 LYS 206 HG3 -0.12 -0.08 -0.32 -0.04 1.46 0.90 3hoeA1 LYS 206 HD2 -0.07 -0.02 -0.07 -0.04 1.69 1.50 3hoeA1 LYS 206 HD3 -0.07 0.02 -0.07 -0.04 1.68 1.52 3hoeA1 LYS 206 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 3hoeA1 LYS 206 HE3 -0.06 0.00 -0.04 -0.04 2.99 2.85 3hoeA1 LEU 207 H -0.32 0.47 0.20 -0.55 8.37 8.18 3hoeA1 LEU 207 HA -0.49 0.22 0.91 -0.75 4.35 4.24 3hoeA1 LEU 207 HB2 -0.77 -0.12 0.10 -0.04 1.64 0.81 3hoeA1 LEU 207 HB3 -2.35 0.07 -0.09 -0.04 1.64 -0.77 3hoeA1 LEU 207 HG -0.52 -0.05 -0.28 -0.04 1.64 0.75 3hoeA1 LEU 207 HD13 -0.60 -0.00 -0.24 -0.04 0.93 0.05 3hoeA1 LEU 207 HD23 -0.56 0.02 -0.28 -0.04 0.89 0.03 3hoeA1 SER 208 H 0.17 0.83 0.29 -0.55 8.46 9.20 3hoeA1 SER 208 HA 0.11 0.06 1.04 -0.75 4.49 4.94 3hoeA1 SER 208 HB2 0.11 0.02 -0.05 -0.04 3.95 3.99 3hoeA1 SER 208 HB3 0.07 0.12 -0.28 -0.04 3.93 3.79 3hoeA1 ASP 209 H 0.15 0.83 0.18 -0.55 8.40 9.01 3hoeA1 ASP 209 HA 0.11 0.27 0.88 -0.75 4.63 5.13 3hoeA1 ASP 209 HB2 0.34 -0.02 -0.06 -0.04 2.71 2.93 3hoeA1 ASP 209 HB3 0.17 0.00 0.14 -0.04 2.70 2.97 3hoeA1 LYS 210 H -0.03 0.70 0.29 -0.55 8.42 8.83 3hoeA1 LYS 210 HA -0.01 0.05 0.33 -0.75 4.32 3.93 3hoeA1 LYS 210 HB2 -0.04 0.15 0.27 -0.04 1.87 2.20 3hoeA1 LYS 210 HB3 -0.04 -0.03 0.23 -0.04 1.79 1.91 3hoeA1 LYS 210 HG2 -0.08 -0.03 0.01 -0.04 1.46 1.32 3hoeA1 LYS 210 HG3 -0.13 0.08 -0.23 -0.04 1.46 1.14 3hoeA1 LYS 210 HD2 -0.06 -0.05 0.00 -0.04 1.69 1.54 3hoeA1 LYS 210 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.52 3hoeA1 LYS 210 HE2 -0.13 -0.03 -0.45 -0.04 2.99 2.34 3hoeA1 LYS 210 HE3 -0.13 0.02 -0.08 -0.04 2.99 2.76 3hoeA1 GLU 211 H -0.01 0.16 0.23 -0.55 8.60 8.44 3hoeA1 GLU 211 HA 0.01 0.15 0.53 -0.75 4.29 4.23 3hoeA1 GLU 211 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.15 3hoeA1 GLU 211 HB3 -0.01 -0.02 0.07 -0.04 1.99 1.99 3hoeA1 GLU 211 HG2 -0.00 -0.01 -0.19 -0.04 2.34 2.09 3hoeA1 GLU 211 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 3hoeA1 LYS 212 H 0.03 0.52 -0.16 -0.55 8.42 8.25 3hoeA1 LYS 212 HA 0.01 0.10 0.69 -0.75 4.32 4.37 3hoeA1 LYS 212 HB2 0.02 -0.04 0.06 -0.04 1.87 1.87 3hoeA1 LYS 212 HB3 0.06 0.05 0.14 -0.04 1.79 2.00 3hoeA1 LYS 212 HG2 0.02 0.21 -0.23 -0.04 1.46 1.41 3hoeA1 LYS 212 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 3hoeA1 LYS 212 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 3hoeA1 LYS 212 HD3 0.09 -0.02 -0.05 -0.04 1.68 1.66 3hoeA1 LYS 212 HE2 0.04 0.04 -0.04 -0.04 2.99 2.98 3hoeA1 LYS 212 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 3hoeA1 THR 213 H -0.01 0.15 0.16 -0.55 8.28 8.02 3hoeA1 THR 213 HA -0.02 0.06 0.62 -0.75 4.39 4.30 3hoeA1 THR 213 HB -0.05 -0.01 0.06 -0.04 4.32 4.29 3hoeA1 THR 213 HG23 -0.09 -0.01 -0.18 -0.04 1.22 0.90 3hoeA1 ILE 214 H -0.08 0.46 0.38 -0.55 8.25 8.46 3hoeA1 ILE 214 HA -0.15 0.16 0.88 -0.75 4.18 4.32 3hoeA1 ILE 214 HB -0.11 0.09 0.01 -0.04 1.89 1.84 3hoeA1 ILE 214 HG12 0.09 0.02 -0.16 -0.04 1.49 1.41 3hoeA1 ILE 214 HG13 0.26 -0.01 -0.23 -0.04 1.21 1.18 3hoeA1 ILE 214 HG23 -0.54 -0.02 -0.09 -0.04 0.93 0.25 3hoeA1 ILE 214 HD13 0.04 0.02 -0.15 -0.04 0.88 0.75 3hoeA1 TYR 215 H -0.15 0.43 0.35 -0.55 8.29 8.37 3hoeA1 TYR 215 HA -0.16 0.28 0.79 -0.75 4.56 4.71 3hoeA1 TYR 215 HB2 -0.42 -0.08 -0.03 -0.04 3.06 2.49 3hoeA1 TYR 215 HB3 -0.29 0.01 -0.18 -0.04 2.98 2.49 3hoeA1 TYR 215 HD2 -0.42 -0.04 -0.37 -0.04 7.15 6.27 3hoeA1 TYR 215 HE2 0.05 0.08 -0.20 -0.04 6.85 6.74 3hoeA1 THR 216 H -0.05 0.57 0.26 -0.55 8.28 8.51 3hoeA1 THR 216 HA -0.13 0.27 1.05 -0.75 4.39 4.83 3hoeA1 THR 216 HB -0.08 0.05 0.12 -0.04 4.32 4.36 3hoeA1 THR 216 HG23 -0.08 -0.00 -0.05 -0.04 1.22 1.05 3hoeA1 VAL 217 H -0.13 0.60 0.21 -0.55 8.24 8.37 3hoeA1 VAL 217 HA -0.12 0.32 1.18 -0.75 4.13 4.76 3hoeA1 VAL 217 HB -0.10 0.05 -0.21 -0.04 2.12 1.82 3hoeA1 VAL 217 HG13 -0.22 -0.02 -0.43 -0.04 0.97 0.26 3hoeA1 VAL 217 HG23 0.03 -0.01 -0.50 -0.04 0.95 0.43 3hoeA1 ASN 218 H -0.07 0.58 0.27 -0.55 8.53 8.76 3hoeA1 ASN 218 HA -0.06 0.34 0.93 -0.75 4.76 5.23 3hoeA1 ASN 218 HB2 -0.04 -0.08 0.15 -0.04 2.88 2.87 3hoeA1 ASN 218 HB3 -0.04 0.03 0.06 -0.04 2.79 2.80 3hoeA1 ASN 218 HD21 -0.05 -0.01 -0.16 -0.04 7.03 6.77 3hoeA1 ASN 218 HD22 -0.05 -0.01 -0.15 -0.04 7.74 7.49 3hoeA1 ALA 219 H -0.07 0.71 0.34 -0.55 8.40 8.84 3hoeA1 ALA 219 HA 0.01 0.19 0.97 -0.75 4.34 4.76 3hoeA1 ALA 219 HB3 -0.05 -0.02 -0.26 -0.04 1.41 1.03 3hoeA1 ASP 220 H 0.05 0.63 0.37 -0.55 8.40 8.90 3hoeA1 ASP 220 HA 0.01 0.23 1.03 -0.75 4.63 5.15 3hoeA1 ASP 220 HB2 0.04 -0.05 0.18 -0.04 2.71 2.84 3hoeA1 ASP 220 HB3 0.03 0.10 0.02 -0.04 2.70 2.80 3hoeA1 ILE 221 H 0.02 0.88 0.26 -0.55 8.25 8.86 3hoeA1 ILE 221 HA 0.20 0.09 0.62 -0.75 4.18 4.34 3hoeA1 ILE 221 HB -0.00 -0.06 0.09 -0.04 1.89 1.88 3hoeA1 ILE 221 HG12 0.18 0.02 -0.23 -0.04 1.49 1.42 3hoeA1 ILE 221 HG13 0.00 -0.09 -0.37 -0.04 1.21 0.71 3hoeA1 ILE 221 HG23 0.13 0.01 -0.12 -0.04 0.93 0.90 3hoeA1 ILE 221 HD13 -0.32 -0.06 -0.51 -0.04 0.88 -0.05 3hoeA1 ARG 222 H 0.15 0.47 -0.06 -0.55 8.46 8.48 3hoeA1 ARG 222 HA 0.06 0.12 0.78 -0.75 4.34 4.55 3hoeA1 ARG 222 HB2 0.06 0.07 -0.22 -0.04 1.90 1.76 3hoeA1 ARG 222 HB3 0.06 -0.04 0.02 -0.04 1.80 1.81 3hoeA1 ARG 222 HG2 0.04 -0.05 -0.05 -0.04 1.67 1.56 3hoeA1 ARG 222 HG3 0.04 0.01 -0.04 -0.04 1.67 1.64 3hoeA1 ARG 222 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 3hoeA1 ARG 222 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.16 3hoeA1 GLY 223 H 0.06 0.18 0.03 -0.55 8.43 8.15 3hoeA1 GLY 223 HA2 0.04 0.05 0.33 -0.51 4.01 3.92 3hoeA1 GLY 223 HA3 0.04 0.04 0.77 -0.51 4.01 4.36 3hoeA1 ASN 224 H 0.05 0.13 0.17 -0.55 8.53 8.33 3hoeA1 ASN 224 HA 0.19 0.20 0.76 -0.75 4.76 5.16 3hoeA1 ASN 224 HB2 0.04 -0.11 0.21 -0.04 2.88 2.97 3hoeA1 ASN 224 HB3 0.02 0.18 0.01 -0.04 2.79 2.96 3hoeA1 ASN 224 HD21 -0.03 -0.06 -0.06 -0.04 7.03 6.84 3hoeA1 ASN 224 HD22 -0.03 0.37 -0.20 -0.04 7.74 7.83 3hoeA1 ARG 225 H 0.08 0.17 -0.08 -0.55 8.46 8.08 3hoeA1 ARG 225 HA -0.09 0.15 1.02 -0.75 4.34 4.66 3hoeA1 ARG 225 HB2 0.02 0.04 0.08 -0.04 1.90 2.00 3hoeA1 ARG 225 HB3 -0.08 0.05 0.21 -0.04 1.80 1.95 3hoeA1 ARG 225 HG2 0.00 -0.10 0.05 -0.04 1.67 1.58 3hoeA1 ARG 225 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 3hoeA1 ARG 225 HD2 -0.08 -0.02 -0.17 -0.04 3.22 2.90 3hoeA1 ARG 225 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.12 3hoeA1 PHE 226 H -0.40 0.70 0.41 -0.55 8.34 8.49 3hoeA1 PHE 226 HA 0.04 0.16 0.23 -0.75 4.62 4.30 3hoeA1 PHE 226 HB2 0.00 -0.03 -0.15 -0.04 3.15 2.94 3hoeA1 PHE 226 HB3 0.09 0.11 -0.06 -0.04 3.06 3.16 3hoeA1 PHE 226 HD2 -0.23 0.07 -0.58 -0.04 7.28 6.50 3hoeA1 PHE 226 HE2 -0.35 0.03 -0.43 -0.04 7.38 6.59 3hoeA1 PHE 226 HZ -0.13 -0.04 -0.44 -0.04 7.32 6.67 3hoeA1 THR 227 H 0.21 0.49 0.26 -0.55 8.28 8.70 3hoeA1 THR 227 HA 0.12 0.29 0.77 -0.75 4.39 4.82 3hoeA1 THR 227 HB 0.05 0.01 0.16 -0.04 4.32 4.50 3hoeA1 THR 227 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 3hoeA1 GLY 228 H 0.07 0.46 0.28 -0.55 8.43 8.69 3hoeA1 GLY 228 HA2 0.02 -0.01 0.53 -0.51 4.01 4.04 3hoeA1 GLY 228 HA3 0.04 0.25 0.58 -0.51 4.01 4.37 3hoeA1 ALA 229 H -0.03 0.61 0.37 -0.55 8.40 8.80 3hoeA1 ALA 229 HA -0.08 0.13 1.15 -0.75 4.34 4.79 3hoeA1 ALA 229 HB3 -0.05 0.01 0.03 -0.04 1.41 1.35 3hoeA1 ALA 230 H -0.27 0.48 0.37 -0.55 8.40 8.43 3hoeA1 ALA 230 HA -0.23 0.33 1.06 -0.75 4.34 4.74 3hoeA1 ALA 230 HB3 -0.88 -0.02 -0.07 -0.04 1.41 0.40 3hoeA1 THR 231 H -0.08 0.79 0.28 -0.55 8.28 8.72 3hoeA1 THR 231 HA -0.03 0.06 1.00 -0.75 4.39 4.66 3hoeA1 THR 231 HB -0.06 0.01 0.11 -0.04 4.32 4.34 3hoeA1 THR 231 HG23 -0.04 0.02 -0.19 -0.04 1.22 0.97 3hoeA1 ALA 232 H 0.01 0.07 -0.05 -0.55 8.40 7.89 3hoeA1 ALA 232 HA -0.42 0.14 0.48 -0.75 4.34 3.79 3hoeA1 ALA 232 HB3 -0.08 0.09 -0.23 -0.04 1.41 1.15 3hoeA1 SER 233 H -0.27 0.73 0.25 -0.55 8.46 8.62 3hoeA1 SER 233 HA -0.09 0.05 0.46 -0.75 4.49 4.16 3hoeA1 SER 233 HB2 -0.11 0.14 -0.12 -0.04 3.95 3.82 3hoeA1 SER 233 HB3 -0.08 -0.06 -0.05 -0.04 3.93 3.70 3hoeA1 ASP 234 H -0.13 0.25 -0.11 -0.55 8.40 7.87 3hoeA1 ASP 234 HA -0.05 0.10 0.91 -0.75 4.63 4.84 3hoeA1 ASP 234 HB2 -0.03 0.03 -0.06 -0.04 2.71 2.61 3hoeA1 ASP 234 HB3 -0.03 0.04 0.09 -0.04 2.70 2.76 3hoeA1 LYS 235 H -0.04 0.13 0.05 -0.55 8.42 8.00 3hoeA1 LYS 235 HA -0.05 0.26 0.61 -0.75 4.32 4.39 3hoeA1 LYS 235 HB2 -0.03 -0.04 0.07 -0.04 1.87 1.82 3hoeA1 LYS 235 HB3 -0.03 -0.03 0.08 -0.04 1.79 1.77 3hoeA1 LYS 235 HG2 -0.04 0.08 -0.19 -0.04 1.46 1.27 3hoeA1 LYS 235 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.35 3hoeA1 LYS 235 HD2 -0.02 -0.07 0.04 -0.04 1.69 1.60 3hoeA1 LYS 235 HD3 -0.02 0.09 0.13 -0.04 1.68 1.84 3hoeA1 LYS 235 HE2 -0.01 -0.18 0.09 -0.04 2.99 2.85 3hoeA1 LYS 235 HE3 -0.02 0.10 -0.05 -0.04 2.99 2.97 3hoeA1 ASN 236 H -0.05 0.01 -0.11 -0.55 8.53 7.84 3hoeA1 ASN 236 HA -0.06 0.05 0.59 -0.75 4.76 4.59 3hoeA1 ASN 236 HB2 -0.04 0.03 0.08 -0.04 2.88 2.90 3hoeA1 ASN 236 HB3 -0.05 -0.05 -0.03 -0.04 2.79 2.62 3hoeA1 ASN 236 HD21 -0.02 0.02 0.01 -0.04 7.03 6.99 3hoeA1 ASN 236 HD22 -0.03 0.03 0.02 -0.04 7.74 7.72 3hoeA1 LYS 237 H -0.10 0.09 0.21 -0.55 8.42 8.07 3hoeA1 LYS 237 HA -0.30 0.18 0.43 -0.75 4.32 3.87 3hoeA1 LYS 237 HB2 -0.13 -0.01 0.13 -0.04 1.87 1.82 3hoeA1 LYS 237 HB3 -0.13 0.01 0.10 -0.04 1.79 1.73 3hoeA1 LYS 237 HG2 -0.44 0.09 0.00 -0.04 1.46 1.08 3hoeA1 LYS 237 HG3 -0.44 0.07 0.07 -0.04 1.46 1.12 3hoeA1 LYS 237 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.59 3hoeA1 LYS 237 HD3 0.00 0.03 0.00 -0.04 1.68 1.67 3hoeA1 LYS 237 HE2 -0.10 0.01 -0.01 -0.04 2.99 2.84 3hoeA1 LYS 237 HE3 -0.06 -0.01 0.00 -0.04 2.99 2.88 3hoeA1 GLY 238 H -0.09 -0.08 -0.09 -0.55 8.43 7.62 3hoeA1 GLY 238 HA2 -0.04 -0.03 0.23 -0.51 4.01 3.65 3hoeA1 GLY 238 HA3 -0.07 0.13 0.09 -0.51 4.01 3.65 3hoeA1 LYS 239 H 0.02 0.15 0.01 -0.55 8.42 8.05 3hoeA1 LYS 239 HA 0.18 0.29 0.77 -0.75 4.32 4.80 3hoeA1 LYS 239 HB2 0.03 0.00 -0.41 -0.04 1.87 1.45 3hoeA1 LYS 239 HB3 0.03 -0.09 -0.06 -0.04 1.79 1.63 3hoeA1 LYS 239 HG2 0.04 -0.01 0.09 -0.04 1.46 1.53 3hoeA1 LYS 239 HG3 0.05 0.16 0.08 -0.04 1.46 1.71 3hoeA1 LYS 239 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.57 3hoeA1 LYS 239 HD3 0.02 -0.07 -0.06 -0.04 1.68 1.53 3hoeA1 LYS 239 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 3hoeA1 LYS 239 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3hoeA1 GLY 240 H 0.06 0.82 0.27 -0.55 8.43 9.03 3hoeA1 GLY 240 HA2 0.02 0.10 0.31 -0.51 4.01 3.93 3hoeA1 GLY 240 HA3 0.03 -0.04 0.48 -0.51 4.01 3.98 3hoeA1 GLU 241 H 0.04 0.16 0.27 -0.55 8.60 8.52 3hoeA1 GLU 241 HA 0.09 0.07 0.45 -0.75 4.29 4.14 3hoeA1 GLU 241 HB2 0.03 -0.02 0.16 -0.04 2.09 2.21 3hoeA1 GLU 241 HB3 0.03 -0.01 0.18 -0.04 1.99 2.15 3hoeA1 GLU 241 HG2 0.05 0.06 -0.35 -0.04 2.34 2.06 3hoeA1 GLU 241 HG3 0.06 -0.00 0.05 -0.04 2.34 2.40 3hoeA1 SER 242 H 0.07 0.22 -0.21 -0.55 8.46 7.99 3hoeA1 SER 242 HA 0.09 0.18 0.54 -0.75 4.49 4.55 3hoeA1 SER 242 HB2 0.03 0.01 0.07 -0.04 3.95 4.02 3hoeA1 SER 242 HB3 0.04 -0.04 0.01 -0.04 3.93 3.89 3hoeA1 TYR 243 H 0.16 0.20 -0.89 -0.55 8.29 7.20 3hoeA1 TYR 243 HA -0.09 0.10 0.05 -0.75 4.56 3.86 3hoeA1 TYR 243 HB2 -0.11 -0.09 -0.10 -0.04 3.06 2.72 3hoeA1 TYR 243 HB3 -0.14 0.03 -0.06 -0.04 2.98 2.77 3hoeA1 TYR 243 HD2 -0.67 -0.02 -0.32 -0.04 7.15 6.09 3hoeA1 TYR 243 HE2 -0.90 0.03 -0.17 -0.04 6.85 5.76 3hoeA1 ASN 244 H -0.90 0.68 0.13 -0.55 8.53 7.89 3hoeA1 ASN 244 HA -0.07 0.12 0.78 -0.75 4.76 4.83 3hoeA1 ASN 244 HB2 -0.09 0.05 -0.08 -0.04 2.88 2.72 3hoeA1 ASN 244 HB3 -0.27 0.07 0.18 -0.04 2.79 2.73 3hoeA1 ASN 244 HD21 -0.04 0.34 -0.27 -0.04 7.03 7.02 3hoeA1 ASN 244 HD22 -0.09 0.42 -0.27 -0.04 7.74 7.76 3hoeA1 PHE 245 H -0.08 0.24 0.05 -0.55 8.34 7.99 3hoeA1 PHE 245 HA -0.17 0.11 0.30 -0.75 4.62 4.11 3hoeA1 PHE 245 HB2 -1.20 0.01 0.01 -0.04 3.15 1.92 3hoeA1 PHE 245 HB3 -0.61 -0.03 0.06 -0.04 3.06 2.43 3hoeA1 PHE 245 HD2 -0.03 0.02 -0.00 -0.04 7.28 7.23 3hoeA1 PHE 245 HE2 -0.05 0.05 -0.05 -0.04 7.38 7.29 3hoeA1 PHE 245 HZ -0.20 0.19 -0.19 -0.04 7.32 7.09 3hoeA1 PHE 246 H -0.07 0.13 -0.68 -0.55 8.34 7.16 3hoeA1 PHE 246 HA 0.14 0.13 0.68 -0.75 4.62 4.81 3hoeA1 PHE 246 HB2 -0.14 0.06 0.10 -0.04 3.15 3.13 3hoeA1 PHE 246 HB3 -0.22 -0.00 -0.02 -0.04 3.06 2.78 3hoeA1 PHE 246 HD2 0.14 0.04 -0.15 -0.04 7.28 7.27 3hoeA1 PHE 246 HE2 -0.73 0.02 -0.15 -0.04 7.38 6.48 3hoeA1 PHE 246 HZ -0.25 0.01 -0.15 -0.04 7.32 6.89 3hoeA1 SER 247 H 0.03 0.14 -0.08 -0.55 8.46 8.01 3hoeA1 SER 247 HA -0.04 0.48 0.71 -0.75 4.49 4.88 3hoeA1 SER 247 HB2 -0.06 0.14 -0.06 -0.04 3.95 3.92 3hoeA1 SER 247 HB3 -0.11 0.10 -0.25 -0.04 3.93 3.62 3hoeA1 ALA 248 H 0.12 0.03 0.02 -0.55 8.40 8.02 3hoeA1 ALA 248 HA 0.05 0.16 0.82 -0.75 4.34 4.62 3hoeA1 ALA 248 HB3 0.10 -0.02 0.11 -0.04 1.41 1.56 3hoeA1 ASP 249 H 0.04 0.14 0.23 -0.55 8.40 8.26 3hoeA1 ASP 249 HA 0.03 0.12 0.67 -0.75 4.63 4.70 3hoeA1 ASP 249 HB2 0.00 -0.05 0.13 -0.04 2.71 2.76 3hoeA1 ASP 249 HB3 -0.02 0.09 0.15 -0.04 2.70 2.87 3hoeA1 SER 250 H -0.13 0.69 0.37 -0.55 8.46 8.84 3hoeA1 SER 250 HA 0.01 0.10 0.87 -0.75 4.49 4.71 3hoeA1 SER 250 HB2 0.06 0.03 -0.35 -0.04 3.95 3.65 3hoeA1 SER 250 HB3 -0.57 -0.02 0.01 -0.04 3.93 3.31 3hoeA1 GLN 251 H 0.02 0.24 0.17 -0.55 8.47 8.35 3hoeA1 GLN 251 HA -0.02 0.19 0.93 -0.75 4.36 4.70 3hoeA1 GLN 251 HB2 0.02 0.05 0.11 -0.04 2.15 2.28 3hoeA1 GLN 251 HB3 0.00 0.05 0.19 -0.04 2.02 2.22 3hoeA1 GLN 251 HG2 0.01 -0.07 0.02 -0.04 2.40 2.31 3hoeA1 GLN 251 HG3 0.01 0.05 0.03 -0.04 2.39 2.43 3hoeA1 GLN 251 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.86 3hoeA1 GLN 251 HE22 -0.01 0.05 0.04 -0.04 7.69 7.73 3hoeA1 SER 252 H 0.04 -0.02 -0.18 -0.55 8.46 7.74 3hoeA1 SER 252 HA 0.05 0.30 0.91 -0.75 4.49 5.00 3hoeA1 SER 252 HB2 0.07 0.05 0.19 -0.04 3.95 4.22 3hoeA1 SER 252 HB3 0.06 0.03 -0.00 -0.04 3.93 3.98 3hoeA1 LEU 253 H 0.03 0.24 -0.12 -0.55 8.37 7.98 3hoeA1 LEU 253 HA 0.25 0.22 0.67 -0.75 4.35 4.74 3hoeA1 LEU 253 HB2 -0.03 -0.14 -0.21 -0.04 1.64 1.22 3hoeA1 LEU 253 HB3 0.06 0.03 -0.55 -0.04 1.64 1.14 3hoeA1 LEU 253 HG 0.37 0.06 -0.25 -0.04 1.64 1.78 3hoeA1 LEU 253 HD13 -0.06 -0.01 -0.41 -0.04 0.93 0.42 3hoeA1 LEU 253 HD23 0.31 0.01 -0.64 -0.04 0.89 0.53 3hoeA1 GLU 254 H 0.17 0.42 0.22 -0.55 8.60 8.86 3hoeA1 GLU 254 HA -0.04 0.21 0.78 -0.75 4.29 4.49 3hoeA1 GLU 254 HB2 0.02 0.04 -0.41 -0.04 2.09 1.69 3hoeA1 GLU 254 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.92 3hoeA1 GLU 254 HG2 -0.04 0.10 0.19 -0.04 2.34 2.56 3hoeA1 GLU 254 HG3 -0.01 -0.08 0.00 -0.04 2.34 2.21 3hoeA1 GLY 255 H -1.03 0.48 0.21 -0.55 8.43 7.54 3hoeA1 GLY 255 HA2 -0.40 0.14 0.82 -0.51 4.01 4.06 3hoeA1 GLY 255 HA3 -0.94 -0.02 0.26 -0.51 4.01 2.81 3hoeA1 GLY 256 H -0.29 0.56 0.33 -0.55 8.43 8.49 3hoeA1 GLY 256 HA2 -0.32 0.18 1.07 -0.51 4.01 4.42 3hoeA1 GLY 256 HA3 -0.32 0.03 0.32 -0.51 4.01 3.54 3hoeA1 PHE 257 H -0.06 0.78 0.41 -0.55 8.34 8.92 3hoeA1 PHE 257 HA 0.06 0.17 1.05 -0.75 4.62 5.15 3hoeA1 PHE 257 HB2 0.02 0.02 0.22 -0.04 3.15 3.37 3hoeA1 PHE 257 HB3 0.09 -0.04 0.15 -0.04 3.06 3.23 3hoeA1 PHE 257 HD2 0.14 0.13 -0.12 -0.04 7.28 7.39 3hoeA1 PHE 257 HE2 -0.22 -0.01 -0.23 -0.04 7.38 6.88 3hoeA1 PHE 257 HZ -0.41 -0.06 -0.24 -0.04 7.32 6.57 3hoeA1 TYR 258 H 0.32 0.67 0.38 -0.55 8.29 9.12 3hoeA1 TYR 258 HA 0.03 0.28 0.94 -0.75 4.56 5.05 3hoeA1 TYR 258 HB2 0.12 -0.12 -0.25 -0.04 3.06 2.77 3hoeA1 TYR 258 HB3 0.10 0.11 -0.09 -0.04 2.98 3.06 3hoeA1 TYR 258 HD2 0.03 0.02 -0.53 -0.04 7.15 6.63 3hoeA1 TYR 258 HE2 -0.02 0.04 -0.21 -0.04 6.85 6.62 3hoeA1 GLY 259 H -0.16 0.51 0.25 -0.55 8.43 8.48 3hoeA1 GLY 259 HA2 -1.43 0.08 0.48 -0.51 4.01 2.63 3hoeA1 GLY 259 HA3 -0.50 -0.03 0.83 -0.51 4.01 3.80 3hoeA1 PRO 260 HA -0.07 0.05 0.48 -0.51 4.44 4.40 3hoeA1 PRO 260 HB2 -0.03 -0.01 0.11 -0.04 2.28 2.31 3hoeA1 PRO 260 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 3hoeA1 PRO 260 HG2 0.00 0.05 0.12 -0.04 2.03 2.17 3hoeA1 PRO 260 HG3 -0.02 0.08 0.13 -0.04 2.03 2.17 3hoeA1 PRO 260 HD2 -0.48 0.09 0.27 -0.04 3.68 3.51 3hoeA1 PRO 260 HD3 -0.32 0.17 0.20 -0.04 3.65 3.67 3hoeA1 LYS 261 H -0.03 0.07 -0.20 -0.55 8.42 7.70 3hoeA1 LYS 261 HA -0.06 0.35 0.75 -0.75 4.32 4.62 3hoeA1 LYS 261 HB2 0.03 -0.03 0.05 -0.04 1.87 1.88 3hoeA1 LYS 261 HB3 -0.01 0.02 0.10 -0.04 1.79 1.87 3hoeA1 LYS 261 HG2 -0.03 0.03 -0.12 -0.04 1.46 1.29 3hoeA1 LYS 261 HG3 -0.01 -0.06 -0.07 -0.04 1.46 1.28 3hoeA1 LYS 261 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 3hoeA1 LYS 261 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.57 3hoeA1 LYS 261 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 3hoeA1 LYS 261 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 3hoeA1 ALA 262 H 0.00 0.53 -0.48 -0.55 8.40 7.91 3hoeA1 ALA 262 HA 0.21 0.07 0.28 -0.75 4.34 4.15 3hoeA1 ALA 262 HB3 0.09 0.03 0.06 -0.04 1.41 1.55 3hoeA1 GLU 263 H 0.13 -0.03 -0.13 -0.55 8.60 8.02 3hoeA1 GLU 263 HA 0.23 0.10 0.52 -0.75 4.29 4.39 3hoeA1 GLU 263 HB2 0.07 0.01 0.11 -0.04 2.09 2.24 3hoeA1 GLU 263 HB3 0.04 -0.00 0.11 -0.04 1.99 2.09 3hoeA1 GLU 263 HG2 0.09 0.12 0.27 -0.04 2.34 2.78 3hoeA1 GLU 263 HG3 0.32 -0.00 0.08 -0.04 2.34 2.70 3hoeA1 GLU 264 H 0.35 0.58 -0.00 -0.55 8.60 8.98 3hoeA1 GLU 264 HA 0.44 0.17 1.06 -0.75 4.29 5.21 3hoeA1 GLU 264 HB2 0.35 -0.04 -0.04 -0.04 2.09 2.33 3hoeA1 GLU 264 HB3 0.25 0.03 0.07 -0.04 1.99 2.31 3hoeA1 GLU 264 HG2 0.20 0.14 0.11 -0.04 2.34 2.74 3hoeA1 GLU 264 HG3 0.23 0.03 -0.28 -0.04 2.34 2.28 3hoeA1 MET 265 H 0.24 0.56 0.31 -0.55 8.47 9.03 3hoeA1 MET 265 HA 0.12 0.25 0.81 -0.75 4.52 4.94 3hoeA1 MET 265 HB2 -0.42 0.08 -0.07 -0.04 2.15 1.70 3hoeA1 MET 265 HB3 -0.45 0.05 -0.20 -0.04 2.03 1.38 3hoeA1 MET 265 HG2 -0.05 -0.05 -0.21 -0.04 2.63 2.29 3hoeA1 MET 265 HG3 -0.12 -0.07 -0.35 -0.04 2.56 1.98 3hoeA1 MET 265 HE3 -1.16 -0.00 -0.37 -0.04 2.10 0.53 3hoeA1 ALA 266 H 0.02 0.58 0.24 -0.55 8.40 8.70 3hoeA1 ALA 266 HA -0.34 0.08 0.53 -0.75 4.34 3.86 3hoeA1 ALA 266 HB3 -0.33 0.02 0.03 -0.04 1.41 1.08 3hoeA1 GLY 267 H -1.56 0.36 0.20 -0.55 8.43 6.88 3hoeA1 GLY 267 HA2 -1.01 0.14 0.54 -0.51 4.01 3.18 3hoeA1 GLY 267 HA3 -0.76 0.00 0.32 -0.51 4.01 3.07 3hoeA1 LYS 268 H -0.13 0.51 0.27 -0.55 8.42 8.53 3hoeA1 LYS 268 HA -0.17 0.14 0.79 -0.75 4.32 4.32 3hoeA1 LYS 268 HB2 -0.25 0.10 0.16 -0.04 1.87 1.84 3hoeA1 LYS 268 HB3 0.27 -0.06 -0.23 -0.04 1.79 1.73 3hoeA1 LYS 268 HG2 0.04 0.06 -0.04 -0.04 1.46 1.47 3hoeA1 LYS 268 HG3 0.07 -0.04 -0.33 -0.04 1.46 1.13 3hoeA1 LYS 268 HD2 0.34 -0.03 -0.13 -0.04 1.69 1.83 3hoeA1 LYS 268 HD3 0.04 -0.02 -0.11 -0.04 1.68 1.55 3hoeA1 LYS 268 HE2 -0.11 -0.04 -0.10 -0.04 2.99 2.70 3hoeA1 LYS 268 HE3 -0.98 -0.01 -0.09 -0.04 2.99 1.86 3hoeA1 PHE 269 H -0.42 0.63 0.32 -0.55 8.34 8.32 3hoeA1 PHE 269 HA 0.03 0.29 0.19 -0.75 4.62 4.38 3hoeA1 PHE 269 HB2 0.01 -0.14 -0.18 -0.04 3.15 2.80 3hoeA1 PHE 269 HB3 0.06 0.11 -0.15 -0.04 3.06 3.03 3hoeA1 PHE 269 HD2 -0.03 0.02 -0.59 -0.04 7.28 6.64 3hoeA1 PHE 269 HE2 -0.36 0.01 -0.27 -0.04 7.38 6.71 3hoeA1 PHE 269 HZ -1.43 0.04 -0.23 -0.04 7.32 5.66 3hoeA1 VAL 270 H 0.30 0.18 0.06 -0.55 8.24 8.23 3hoeA1 VAL 270 HA 0.24 0.25 1.09 -0.75 4.13 4.96 3hoeA1 VAL 270 HB 0.16 -0.02 0.09 -0.04 2.12 2.32 3hoeA1 VAL 270 HG13 0.16 0.06 0.00 -0.04 0.97 1.15 3hoeA1 VAL 270 HG23 0.29 0.01 -0.16 -0.04 0.95 1.05 3hoeA1 ALA 271 H 0.25 0.55 0.26 -0.55 8.40 8.91 3hoeA1 ALA 271 HA 0.21 0.17 0.32 -0.75 4.34 4.28 3hoeA1 ALA 271 HB3 0.19 -0.07 0.15 -0.04 1.41 1.63 3hoeA1 ASN 272 H 0.09 0.77 0.41 -0.55 8.53 9.25 3hoeA1 ASN 272 HA 0.06 0.09 0.56 -0.75 4.76 4.72 3hoeA1 ASN 272 HB2 0.04 -0.03 0.18 -0.04 2.88 3.04 3hoeA1 ASN 272 HB3 0.04 0.03 0.06 -0.04 2.79 2.88 3hoeA1 ASN 272 HD21 0.01 -0.03 -0.15 -0.04 7.03 6.81 3hoeA1 ASN 272 HD22 0.02 0.00 -0.02 -0.04 7.74 7.70 3hoeA1 ASP 273 H 0.07 0.03 -0.12 -0.55 8.40 7.83 3hoeA1 ASP 273 HA 0.04 0.22 0.63 -0.75 4.63 4.77 3hoeA1 ASP 273 HB2 0.04 0.07 0.13 -0.04 2.71 2.90 3hoeA1 ASP 273 HB3 0.04 0.01 0.07 -0.04 2.70 2.77 3hoeA1 LYS 274 H 0.09 0.47 -0.62 -0.55 8.42 7.81 3hoeA1 LYS 274 HA 0.10 0.08 0.30 -0.75 4.32 4.05 3hoeA1 LYS 274 HB2 0.05 0.18 0.13 -0.04 1.87 2.19 3hoeA1 LYS 274 HB3 0.06 0.00 0.27 -0.04 1.79 2.08 3hoeA1 LYS 274 HG2 0.07 0.02 -0.01 -0.04 1.46 1.49 3hoeA1 LYS 274 HG3 0.05 0.03 -0.26 -0.04 1.46 1.24 3hoeA1 LYS 274 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 3hoeA1 LYS 274 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 3hoeA1 LYS 274 HE2 0.03 -0.07 0.09 -0.04 2.99 2.99 3hoeA1 LYS 274 HE3 0.04 0.26 0.09 -0.04 2.99 3.34 3hoeA1 SER 275 H 0.11 -0.04 -0.13 -0.55 8.46 7.85 3hoeA1 SER 275 HA 0.09 0.20 0.79 -0.75 4.49 4.82 3hoeA1 SER 275 HB2 0.09 0.06 0.12 -0.04 3.95 4.18 3hoeA1 SER 275 HB3 0.08 0.06 -0.07 -0.04 3.93 3.95 3hoeA1 LEU 276 H 0.16 0.03 0.07 -0.55 8.37 8.09 3hoeA1 LEU 276 HA 0.18 0.29 0.72 -0.75 4.35 4.78 3hoeA1 LEU 276 HB2 0.20 0.05 -0.20 -0.04 1.64 1.65 3hoeA1 LEU 276 HB3 0.25 -0.11 -0.06 -0.04 1.64 1.69 3hoeA1 LEU 276 HG 0.20 0.04 -0.10 -0.04 1.64 1.74 3hoeA1 LEU 276 HD13 -0.01 0.05 -0.07 -0.04 0.93 0.86 3hoeA1 LEU 276 HD23 0.32 -0.02 -0.22 -0.04 0.89 0.93 3hoeA1 PHE 277 H 0.26 0.68 0.26 -0.55 8.34 9.00 3hoeA1 PHE 277 HA -0.01 0.20 0.93 -0.75 4.62 4.98 3hoeA1 PHE 277 HB2 0.05 -0.01 0.01 -0.04 3.15 3.15 3hoeA1 PHE 277 HB3 0.06 0.03 0.17 -0.04 3.06 3.28 3hoeA1 PHE 277 HD2 0.04 -0.05 -0.09 -0.04 7.28 7.14 3hoeA1 PHE 277 HE2 0.05 -0.01 -0.25 -0.04 7.38 7.14 3hoeA1 PHE 277 HZ 0.11 -0.01 -0.24 -0.04 7.32 7.13 3hoeA1 ALA 278 H -0.79 0.58 0.26 -0.55 8.40 7.90 3hoeA1 ALA 278 HA -0.17 0.29 1.26 -0.75 4.34 4.96 3hoeA1 ALA 278 HB3 -0.69 -0.01 -0.05 -0.04 1.41 0.62 3hoeA1 VAL 279 H -0.03 0.65 0.40 -0.55 8.24 8.71 3hoeA1 VAL 279 HA -0.19 0.24 0.95 -0.75 4.13 4.38 3hoeA1 VAL 279 HB -0.02 0.07 0.14 -0.04 2.12 2.26 3hoeA1 VAL 279 HG13 -0.03 -0.03 -0.28 -0.04 0.97 0.59 3hoeA1 VAL 279 HG23 0.00 0.01 -0.08 -0.04 0.95 0.85 3hoeA1 PHE 280 H -0.46 0.57 0.34 -0.55 8.34 8.23 3hoeA1 PHE 280 HA 0.16 0.11 0.73 -0.75 4.62 4.86 3hoeA1 PHE 280 HB2 0.29 0.10 0.03 -0.04 3.15 3.53 3hoeA1 PHE 280 HB3 0.25 0.02 -0.14 -0.04 3.06 3.15 3hoeA1 PHE 280 HD2 -0.01 0.02 -0.53 -0.04 7.28 6.72 3hoeA1 PHE 280 HE2 -0.10 0.04 -0.47 -0.04 7.38 6.80 3hoeA1 PHE 280 HZ 0.17 0.02 -0.41 -0.04 7.32 7.06 3hoeA1 SER 281 H 0.33 0.65 0.32 -0.55 8.46 9.22 3hoeA1 SER 281 HA 0.06 0.26 0.71 -0.75 4.49 4.77 3hoeA1 SER 281 HB2 0.05 0.03 0.07 -0.04 3.95 4.06 3hoeA1 SER 281 HB3 -0.03 0.08 -0.04 -0.04 3.93 3.89 3hoeA1 ALA 282 H 0.18 0.64 0.34 -0.55 8.40 9.01 3hoeA1 ALA 282 HA 0.23 0.17 0.55 -0.75 4.34 4.53 3hoeA1 ALA 282 HB3 0.40 -0.02 -0.45 -0.04 1.41 1.30 3hoeA1 LYS 283 H 0.26 0.47 0.34 -0.55 8.42 8.93 3hoeA1 LYS 283 HA 0.32 0.21 0.98 -0.75 4.32 5.07 3hoeA1 LYS 283 HB2 0.14 -0.07 -0.14 -0.04 1.87 1.75 3hoeA1 LYS 283 HB3 0.09 -0.03 0.09 -0.04 1.79 1.90 3hoeA1 LYS 283 HG2 -0.06 0.23 0.04 -0.04 1.46 1.62 3hoeA1 LYS 283 HG3 0.05 0.10 0.16 -0.04 1.46 1.74 3hoeA1 LYS 283 HD2 0.05 -0.07 0.04 -0.04 1.69 1.67 3hoeA1 LYS 283 HD3 0.03 -0.09 -0.05 -0.04 1.68 1.53 3hoeA1 LYS 283 HE2 -0.00 -0.02 0.06 -0.04 2.99 3.00 3hoeA1 LYS 283 HE3 -0.05 0.08 0.07 -0.04 2.99 3.05 3hoeA1 HIS 284 H -0.25 0.42 0.29 -0.55 8.41 8.32 3hoeA1 HIS 284 HA -0.14 0.20 1.09 -0.75 4.63 5.02 3hoeA1 HIS 284 HB2 -0.26 -0.05 0.11 -0.04 3.26 3.02 3hoeA1 HIS 284 HB3 -1.06 -0.05 -0.12 -0.04 3.20 1.93 3hoeA1 HIS 284 HD2 -0.31 0.12 0.05 -0.04 6.97 6.78 3hoeA1 HIS 284 HE1 -0.01 -0.06 -0.03 -0.04 7.75 7.60 3hoeA1 ASN 285 H 0.00 0.08 0.05 -0.55 8.53 8.12 3hoeA1 ASN 285 HA 0.09 0.15 0.35 -0.75 4.76 4.59 3hoeA1 ASN 285 HB2 0.06 0.04 0.13 -0.04 2.88 3.07 3hoeA1 ASN 285 HB3 0.06 0.02 0.11 -0.04 2.79 2.94 3hoeA1 ASN 285 HD21 0.23 0.01 -0.05 -0.04 7.03 7.18 3hoeA1 ASN 285 HD22 0.10 0.02 0.01 -0.04 7.74 7.83