============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 1 1.000 24.500 67.420 68.967 -99.200 -91.000 TYR 6 0.840 27.094 52.844 61.835 -99.200 -91.000 TYR 18 0.840 31.305 47.507 49.595 -99.200 -91.000 PHE 21 1.000 31.157 50.626 55.678 -99.200 -91.000 HIS 35 0.900 9.584 52.866 52.841 -99.200 -91.000 TYR 36 0.840 11.247 60.758 48.934 -99.200 -91.000 PHE 53 1.000 30.274 66.383 59.705 -99.200 -91.000 TYR 79 0.840 42.965 61.426 54.618 -99.200 -91.000 PHE 88 1.000 45.648 57.613 64.821 -99.200 -91.000 TYR 91 0.840 46.027 64.774 56.489 -99.200 -91.000 TYR 92 0.840 39.592 71.219 57.713 -99.200 -91.000 PHE 93 1.000 37.261 65.912 50.307 -99.200 -91.000 PHE 96 1.000 32.031 68.583 53.828 -99.200 -91.000 PHE 107 1.000 38.279 62.076 61.988 -99.200 -91.000 TYR 121 0.840 42.748 67.303 47.315 -99.200 -91.000 TYR 125 0.840 33.034 62.284 42.425 -99.200 -91.000 PHE 166 1.000 41.813 56.644 51.483 -99.200 -91.000 PHE 180 1.000 23.187 56.751 42.910 -99.200 -91.000 TYR 182 0.840 24.162 50.805 37.860 -99.200 -91.000 PHE 191 1.000 34.127 41.336 47.648 -99.200 -91.000 TRP 211 1.040 21.151 60.003 46.211 -99.200 -91.000 TRP6 211 1.020 21.829 60.984 48.259 -99.200 -91.000 PHE 226 1.000 12.185 57.555 37.967 -99.200 -91.000 TYR 235 0.840 31.140 67.186 35.267 -99.200 -91.000 TRP 242 1.040 20.288 54.385 32.085 -99.200 -91.000 TRP6 242 1.020 21.028 53.782 34.234 -99.200 -91.000 PHE 255 1.000 14.596 56.982 46.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hiqA1 PHE -1 HA 0.00 -0.04 0.17 -0.75 4.62 4.00 3hiqA1 PHE -1 HB2 0.02 -0.09 -0.01 -0.04 3.15 3.02 3hiqA1 PHE -1 HB3 0.01 0.10 -0.11 -0.04 3.06 3.02 3hiqA1 PHE -1 HD2 0.01 -0.01 0.01 -0.04 7.28 7.25 3hiqA1 PHE -1 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 3hiqA1 PHE -1 HZ 0.00 0.02 0.01 -0.04 7.32 7.31 3hiqA1 THR 0 H 0.15 0.12 0.07 -0.55 8.28 8.07 3hiqA1 THR 0 HA 0.05 0.09 0.54 -0.75 4.39 4.32 3hiqA1 THR 0 HB 0.04 -0.01 0.03 -0.04 4.32 4.33 3hiqA1 THR 0 HG23 0.06 -0.01 0.09 -0.04 1.22 1.31 3hiqA1 VAL 1 H 0.03 0.15 0.18 -0.55 8.24 8.05 3hiqA1 VAL 1 HA 0.05 0.08 0.52 -0.75 4.13 4.03 3hiqA1 VAL 1 HB 0.00 0.04 0.13 -0.04 2.12 2.25 3hiqA1 VAL 1 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 3hiqA1 VAL 1 HG23 0.01 0.02 -0.21 -0.04 0.95 0.73 3hiqA1 ILE 2 H 0.04 0.19 0.29 -0.55 8.25 8.21 3hiqA1 ILE 2 HA -0.08 0.13 0.83 -0.75 4.18 4.30 3hiqA1 ILE 2 HB 0.07 -0.00 0.14 -0.04 1.89 2.05 3hiqA1 ILE 2 HG12 0.02 0.08 0.05 -0.04 1.49 1.60 3hiqA1 ILE 2 HG13 0.04 0.06 0.05 -0.04 1.21 1.32 3hiqA1 ILE 2 HG23 -0.26 0.01 -0.01 -0.04 0.93 0.63 3hiqA1 ILE 2 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.74 3hiqA1 ILE 3 H -0.28 0.22 0.19 -0.55 8.25 7.82 3hiqA1 ILE 3 HA -0.01 0.23 0.93 -0.75 4.18 4.57 3hiqA1 ILE 3 HB -0.09 -0.02 0.12 -0.04 1.89 1.85 3hiqA1 ILE 3 HG12 0.02 0.00 -0.15 -0.04 1.49 1.32 3hiqA1 ILE 3 HG13 -0.03 0.03 -0.37 -0.04 1.21 0.80 3hiqA1 ILE 3 HG23 0.02 -0.03 -0.26 -0.04 0.93 0.62 3hiqA1 ILE 3 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.79 3hiqA1 TYR 4 H 0.21 0.71 0.39 -0.55 8.29 9.04 3hiqA1 TYR 4 HA 0.13 0.15 0.90 -0.75 4.56 4.99 3hiqA1 TYR 4 HB2 0.17 0.02 0.07 -0.04 3.06 3.27 3hiqA1 TYR 4 HB3 0.21 -0.01 0.06 -0.04 2.98 3.20 3hiqA1 TYR 4 HD2 0.06 0.00 -0.07 -0.04 7.15 7.10 3hiqA1 TYR 4 HE2 0.01 -0.00 -0.09 -0.04 6.85 6.74 3hiqA1 GLU 5 H 0.36 0.23 0.21 -0.55 8.60 8.85 3hiqA1 GLU 5 HA 0.09 0.28 1.24 -0.75 4.29 5.15 3hiqA1 GLU 5 HB2 0.07 -0.04 -0.06 -0.04 2.09 2.02 3hiqA1 GLU 5 HB3 0.04 0.05 -0.01 -0.04 1.99 2.02 3hiqA1 GLU 5 HG2 0.08 0.02 -0.39 -0.04 2.34 2.01 3hiqA1 GLU 5 HG3 0.09 -0.02 -0.37 -0.04 2.34 1.99 3hiqA1 LEU 6 H -0.17 0.68 0.39 -0.55 8.37 8.72 3hiqA1 LEU 6 HA -0.17 0.13 0.85 -0.75 4.35 4.41 3hiqA1 LEU 6 HB2 -1.44 0.05 -0.10 -0.04 1.64 0.10 3hiqA1 LEU 6 HB3 -0.44 -0.02 0.09 -0.04 1.64 1.23 3hiqA1 LEU 6 HG -0.08 0.04 -0.27 -0.04 1.64 1.28 3hiqA1 LEU 6 HD13 0.08 -0.02 -0.01 -0.04 0.93 0.94 3hiqA1 LEU 6 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 3hiqA1 ASN 7 H -0.02 0.19 0.12 -0.55 8.53 8.28 3hiqA1 ASN 7 HA -0.01 0.01 0.91 -0.75 4.76 4.92 3hiqA1 ASN 7 HB2 0.01 0.01 0.05 -0.04 2.88 2.91 3hiqA1 ASN 7 HB3 0.02 0.05 0.11 -0.04 2.79 2.92 3hiqA1 ASN 7 HD21 0.01 0.01 -0.06 -0.04 7.03 6.95 3hiqA1 ASN 7 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 3hiqA1 LEU 8 H -0.01 0.79 0.32 -0.55 8.37 8.93 3hiqA1 LEU 8 HA -0.01 0.09 0.50 -0.75 4.35 4.18 3hiqA1 LEU 8 HB2 -0.01 0.15 0.18 -0.04 1.64 1.92 3hiqA1 LEU 8 HB3 -0.02 -0.08 0.17 -0.04 1.64 1.67 3hiqA1 LEU 8 HG -0.01 0.05 -0.05 -0.04 1.64 1.60 3hiqA1 LEU 8 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 3hiqA1 LEU 8 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.65 3hiqA1 GLN 9 H 0.00 0.09 -0.24 -0.55 8.47 7.77 3hiqA1 GLN 9 HA -0.01 0.17 0.94 -0.75 4.36 4.70 3hiqA1 GLN 9 HB2 0.00 -0.00 0.01 -0.04 2.15 2.11 3hiqA1 GLN 9 HB3 -0.00 0.04 -0.04 -0.04 2.02 1.97 3hiqA1 GLN 9 HG2 -0.01 0.06 -0.00 -0.04 2.40 2.40 3hiqA1 GLN 9 HG3 -0.01 -0.07 -0.11 -0.04 2.39 2.16 3hiqA1 GLN 9 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 3hiqA1 GLN 9 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 3hiqA1 GLY 10 H -0.00 0.17 0.10 -0.55 8.43 8.15 3hiqA1 GLY 10 HA2 0.02 0.04 0.28 -0.51 4.01 3.84 3hiqA1 GLY 10 HA3 0.02 0.05 0.36 -0.51 4.01 3.94 3hiqA1 THR 11 H 0.03 0.04 -0.46 -0.55 8.28 7.34 3hiqA1 THR 11 HA 0.09 0.05 0.28 -0.75 4.39 4.06 3hiqA1 THR 11 HB 0.15 -0.08 -0.07 -0.04 4.32 4.27 3hiqA1 THR 11 HG23 0.15 0.01 -0.00 -0.04 1.22 1.34 3hiqA1 THR 12 H 0.13 0.10 0.23 -0.55 8.28 8.19 3hiqA1 THR 12 HA 0.32 0.30 0.97 -0.75 4.39 5.23 3hiqA1 THR 12 HB 0.02 -0.05 0.17 -0.04 4.32 4.41 3hiqA1 THR 12 HG23 0.07 0.09 -0.03 -0.04 1.22 1.31 3hiqA1 LYS 13 H -0.42 0.24 0.16 -0.55 8.42 7.84 3hiqA1 LYS 13 HA -0.74 0.11 0.48 -0.75 4.32 3.41 3hiqA1 LYS 13 HB2 -0.24 -0.05 0.21 -0.04 1.87 1.75 3hiqA1 LYS 13 HB3 -0.24 0.07 0.05 -0.04 1.79 1.63 3hiqA1 LYS 13 HG2 -0.68 0.04 0.16 -0.04 1.46 0.94 3hiqA1 LYS 13 HG3 -1.02 -0.04 0.15 -0.04 1.46 0.51 3hiqA1 LYS 13 HD2 -0.13 -0.01 0.07 -0.04 1.69 1.58 3hiqA1 LYS 13 HD3 -0.10 0.24 0.15 -0.04 1.68 1.93 3hiqA1 LYS 13 HE2 0.03 -0.02 0.09 -0.04 2.99 3.06 3hiqA1 LYS 13 HE3 -0.08 -0.08 0.10 -0.04 2.99 2.89 3hiqA1 ALA 14 H -0.08 0.13 -0.08 -0.55 8.40 7.81 3hiqA1 ALA 14 HA -0.03 0.09 0.32 -0.75 4.34 3.97 3hiqA1 ALA 14 HB3 -0.01 0.03 0.06 -0.04 1.41 1.46 3hiqA1 GLN 15 H 0.03 0.07 -0.32 -0.55 8.47 7.70 3hiqA1 GLN 15 HA 0.07 0.09 0.47 -0.75 4.36 4.24 3hiqA1 GLN 15 HB2 0.11 -0.00 0.20 -0.04 2.15 2.41 3hiqA1 GLN 15 HB3 0.09 0.04 0.12 -0.04 2.02 2.23 3hiqA1 GLN 15 HG2 0.06 0.06 0.05 -0.04 2.40 2.53 3hiqA1 GLN 15 HG3 0.05 -0.11 0.06 -0.04 2.39 2.35 3hiqA1 GLN 15 HE21 0.04 0.11 0.03 -0.04 6.97 7.11 3hiqA1 GLN 15 HE22 0.04 -0.02 0.03 -0.04 7.69 7.70 3hiqA1 TYR 16 H 0.16 0.47 -0.06 -0.55 8.29 8.31 3hiqA1 TYR 16 HA 0.16 0.05 0.48 -0.75 4.56 4.50 3hiqA1 TYR 16 HB2 0.15 -0.03 0.06 -0.04 3.06 3.20 3hiqA1 TYR 16 HB3 -0.01 0.05 0.16 -0.04 2.98 3.14 3hiqA1 TYR 16 HD2 0.11 -0.02 -0.01 -0.04 7.15 7.19 3hiqA1 TYR 16 HE2 0.15 0.05 0.04 -0.04 6.85 7.04 3hiqA1 SER 17 H 0.02 0.59 0.01 -0.55 8.46 8.53 3hiqA1 SER 17 HA -0.19 0.06 0.50 -0.75 4.49 4.11 3hiqA1 SER 17 HB2 -0.04 0.02 0.07 -0.04 3.95 3.96 3hiqA1 SER 17 HB3 -0.06 0.01 0.01 -0.04 3.93 3.84 3hiqA1 THR 18 H 0.01 0.59 -0.06 -0.55 8.28 8.27 3hiqA1 THR 18 HA -0.01 0.02 0.50 -0.75 4.39 4.15 3hiqA1 THR 18 HB 0.07 0.07 0.20 -0.04 4.32 4.62 3hiqA1 THR 18 HG23 0.06 -0.01 -0.12 -0.04 1.22 1.11 3hiqA1 PHE 19 H 0.17 0.53 -0.19 -0.55 8.34 8.30 3hiqA1 PHE 19 HA 0.01 0.01 0.46 -0.75 4.62 4.34 3hiqA1 PHE 19 HB2 0.06 0.06 0.18 -0.04 3.15 3.42 3hiqA1 PHE 19 HB3 -0.00 0.11 0.24 -0.04 3.06 3.36 3hiqA1 PHE 19 HD2 0.05 0.03 -0.05 -0.04 7.28 7.26 3hiqA1 PHE 19 HE2 0.12 0.00 -0.22 -0.04 7.38 7.24 3hiqA1 PHE 19 HZ 0.10 -0.03 -0.16 -0.04 7.32 7.18 3hiqA1 LEU 20 H -0.18 0.47 -0.12 -0.55 8.37 7.99 3hiqA1 LEU 20 HA -0.58 0.01 0.32 -0.75 4.35 3.35 3hiqA1 LEU 20 HB2 -0.29 0.04 0.13 -0.04 1.64 1.48 3hiqA1 LEU 20 HB3 -0.26 0.02 -0.04 -0.04 1.64 1.32 3hiqA1 LEU 20 HG -0.48 0.08 0.07 -0.04 1.64 1.27 3hiqA1 LEU 20 HD13 -0.56 0.01 -0.08 -0.04 0.93 0.26 3hiqA1 LEU 20 HD23 -0.19 0.02 -0.08 -0.04 0.89 0.60 3hiqA1 LYS 21 H -0.16 0.57 -0.14 -0.55 8.42 8.14 3hiqA1 LYS 21 HA -0.15 0.03 0.50 -0.75 4.32 3.95 3hiqA1 LYS 21 HB2 -0.09 -0.00 0.11 -0.04 1.87 1.85 3hiqA1 LYS 21 HB3 -0.08 0.08 0.15 -0.04 1.79 1.90 3hiqA1 LYS 21 HG2 -0.06 -0.00 -0.15 -0.04 1.46 1.20 3hiqA1 LYS 21 HG3 -0.07 -0.01 0.06 -0.04 1.46 1.40 3hiqA1 LYS 21 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 3hiqA1 LYS 21 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 3hiqA1 LYS 21 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 3hiqA1 LYS 21 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 3hiqA1 GLN 22 H -0.19 0.53 -0.25 -0.55 8.47 8.02 3hiqA1 GLN 22 HA -0.17 -0.00 0.40 -0.75 4.36 3.84 3hiqA1 GLN 22 HB2 -0.21 0.18 0.20 -0.04 2.15 2.29 3hiqA1 GLN 22 HB3 -0.36 -0.06 -0.01 -0.04 2.02 1.55 3hiqA1 GLN 22 HG2 0.06 -0.05 0.04 -0.04 2.40 2.40 3hiqA1 GLN 22 HG3 0.01 0.22 0.09 -0.04 2.39 2.67 3hiqA1 GLN 22 HE21 0.18 -0.04 0.03 -0.04 6.97 7.09 3hiqA1 GLN 22 HE22 0.15 -0.00 0.01 -0.04 7.69 7.81 3hiqA1 LEU 23 H -0.51 0.42 -0.16 -0.55 8.37 7.56 3hiqA1 LEU 23 HA -0.54 -0.00 0.37 -0.75 4.35 3.43 3hiqA1 LEU 23 HB2 -0.46 0.18 0.17 -0.04 1.64 1.49 3hiqA1 LEU 23 HB3 -0.28 -0.00 -0.08 -0.04 1.64 1.24 3hiqA1 LEU 23 HG -0.22 -0.04 -0.09 -0.04 1.64 1.25 3hiqA1 LEU 23 HD13 -0.40 0.01 -0.09 -0.04 0.93 0.41 3hiqA1 LEU 23 HD23 -0.56 -0.00 -0.11 -0.04 0.89 0.18 3hiqA1 ARG 24 H -0.24 0.47 -0.13 -0.55 8.46 8.00 3hiqA1 ARG 24 HA -0.12 -0.01 0.25 -0.75 4.34 3.71 3hiqA1 ARG 24 HB2 -0.13 0.04 0.16 -0.04 1.90 1.93 3hiqA1 ARG 24 HB3 -0.09 -0.03 -0.05 -0.04 1.80 1.59 3hiqA1 ARG 24 HG2 -0.14 -0.01 -0.08 -0.04 1.67 1.39 3hiqA1 ARG 24 HG3 -0.19 0.22 0.09 -0.04 1.67 1.75 3hiqA1 ARG 24 HD2 -0.11 -0.09 -0.03 -0.04 3.22 2.94 3hiqA1 ARG 24 HD3 -0.10 0.14 -0.15 -0.04 3.22 3.07 3hiqA1 ASP 25 H -0.14 0.76 0.00 -0.55 8.40 8.47 3hiqA1 ASP 25 HA -0.06 -0.00 0.45 -0.75 4.63 4.26 3hiqA1 ASP 25 HB2 -0.08 0.05 0.07 -0.04 2.71 2.71 3hiqA1 ASP 25 HB3 -0.03 -0.05 0.02 -0.04 2.70 2.60 3hiqA1 ASP 26 H -0.19 0.50 -0.38 -0.55 8.40 7.77 3hiqA1 ASP 26 HA 0.01 -0.03 0.43 -0.75 4.63 4.29 3hiqA1 ASP 26 HB2 -0.26 0.03 0.10 -0.04 2.71 2.54 3hiqA1 ASP 26 HB3 -0.15 0.10 0.08 -0.04 2.70 2.69 3hiqA1 ILE 27 H -0.08 0.39 -0.26 -0.55 8.25 7.76 3hiqA1 ILE 27 HA -0.03 0.25 0.96 -0.75 4.18 4.61 3hiqA1 ILE 27 HB -0.01 -0.07 0.10 -0.04 1.89 1.87 3hiqA1 ILE 27 HG12 -0.06 0.25 0.02 -0.04 1.49 1.67 3hiqA1 ILE 27 HG13 -0.01 -0.14 -0.25 -0.04 1.21 0.77 3hiqA1 ILE 27 HG23 -0.03 0.01 -0.11 -0.04 0.93 0.76 3hiqA1 ILE 27 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 3hiqA1 LYS 28 H -0.05 0.27 -0.14 -0.55 8.42 7.94 3hiqA1 LYS 28 HA -0.05 -0.02 0.38 -0.75 4.32 3.88 3hiqA1 LYS 28 HB2 -0.06 -0.08 -0.01 -0.04 1.87 1.68 3hiqA1 LYS 28 HB3 -0.05 0.16 -0.04 -0.04 1.79 1.82 3hiqA1 LYS 28 HG2 -0.04 0.12 -0.05 -0.04 1.46 1.45 3hiqA1 LYS 28 HG3 -0.06 0.00 -0.62 -0.04 1.46 0.74 3hiqA1 LYS 28 HD2 -0.04 -0.04 -0.09 -0.04 1.69 1.48 3hiqA1 LYS 28 HD3 -0.05 -0.06 -0.14 -0.04 1.68 1.39 3hiqA1 LYS 28 HE2 -0.03 -0.00 -0.05 -0.04 2.99 2.88 3hiqA1 LYS 28 HE3 -0.02 0.05 -0.08 -0.04 2.99 2.90 3hiqA1 ASP 29 H -0.08 0.64 0.27 -0.55 8.40 8.67 3hiqA1 ASP 29 HA -0.06 0.19 0.82 -0.75 4.63 4.82 3hiqA1 ASP 29 HB2 -0.08 0.01 0.10 -0.04 2.71 2.70 3hiqA1 ASP 29 HB3 -0.13 0.01 0.18 -0.04 2.70 2.72 3hiqA1 PRO 30 HA -0.05 0.13 0.16 -0.51 4.44 4.18 3hiqA1 PRO 30 HB2 -0.02 -0.01 0.04 -0.04 2.28 2.25 3hiqA1 PRO 30 HB3 -0.02 0.07 0.08 -0.04 2.02 2.11 3hiqA1 PRO 30 HG2 -0.03 -0.03 0.04 -0.04 2.03 1.97 3hiqA1 PRO 30 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 3hiqA1 PRO 30 HD2 -0.05 0.00 0.20 -0.04 3.68 3.79 3hiqA1 PRO 30 HD3 -0.04 0.29 0.25 -0.04 3.65 4.11 3hiqA1 ASN 31 H -0.09 -0.08 -0.39 -0.55 8.53 7.42 3hiqA1 ASN 31 HA -0.04 0.30 1.06 -0.75 4.76 5.31 3hiqA1 ASN 31 HB2 -0.04 -0.04 -0.02 -0.04 2.88 2.75 3hiqA1 ASN 31 HB3 -0.01 -0.02 0.02 -0.04 2.79 2.75 3hiqA1 ASN 31 HD21 -0.01 0.00 -0.07 -0.04 7.03 6.92 3hiqA1 ASN 31 HD22 -0.02 -0.01 -0.05 -0.04 7.74 7.63 3hiqA1 LEU 32 H -0.19 -0.04 -0.05 -0.55 8.37 7.54 3hiqA1 LEU 32 HA -0.13 0.01 0.40 -0.75 4.35 3.88 3hiqA1 LEU 32 HB2 -0.12 -0.06 0.10 -0.04 1.64 1.52 3hiqA1 LEU 32 HB3 -0.21 0.05 0.11 -0.04 1.64 1.55 3hiqA1 LEU 32 HG -0.30 0.00 -0.25 -0.04 1.64 1.05 3hiqA1 LEU 32 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 3hiqA1 LEU 32 HD23 -0.10 0.00 -0.04 -0.04 0.89 0.71 3hiqA1 HIS 33 H -0.01 0.17 0.26 -0.55 8.41 8.29 3hiqA1 HIS 33 HA -0.05 0.22 0.55 -0.75 4.63 4.60 3hiqA1 HIS 33 HB2 0.03 -0.16 0.01 -0.04 3.26 3.10 3hiqA1 HIS 33 HB3 0.05 0.16 0.09 -0.04 3.20 3.45 3hiqA1 HIS 33 HD2 0.00 -0.05 -0.05 -0.04 6.97 6.82 3hiqA1 HIS 33 HE1 -0.01 -0.01 -0.18 -0.04 7.75 7.51 3hiqA1 TYR 34 H 0.19 0.24 0.06 -0.55 8.29 8.23 3hiqA1 TYR 34 HA -0.05 0.19 0.94 -0.75 4.56 4.89 3hiqA1 TYR 34 HB2 -0.45 -0.03 -0.05 -0.04 3.06 2.49 3hiqA1 TYR 34 HB3 -0.32 0.07 -0.55 -0.04 2.98 2.15 3hiqA1 TYR 34 HD2 -0.44 0.05 -0.05 -0.04 7.15 6.67 3hiqA1 TYR 34 HE2 -0.13 0.10 -0.02 -0.04 6.85 6.76 3hiqA1 GLY 35 H 0.04 0.26 0.22 -0.55 8.43 8.41 3hiqA1 GLY 35 HA2 -0.01 0.30 0.33 -0.51 4.01 4.12 3hiqA1 GLY 35 HA3 -0.01 0.05 0.30 -0.51 4.01 3.84 3hiqA1 GLY 36 H 0.06 0.13 -0.41 -0.55 8.43 7.66 3hiqA1 GLY 36 HA2 0.03 0.08 0.21 -0.51 4.01 3.82 3hiqA1 GLY 36 HA3 0.01 -0.05 0.41 -0.51 4.01 3.87 3hiqA1 THR 37 H 0.09 0.43 -0.27 -0.55 8.28 7.99 3hiqA1 THR 37 HA 0.02 0.15 0.78 -0.75 4.39 4.58 3hiqA1 THR 37 HB 0.10 -0.11 0.12 -0.04 4.32 4.39 3hiqA1 THR 37 HG23 0.07 0.01 -0.09 -0.04 1.22 1.18 3hiqA1 ASN 38 H -0.01 0.09 0.10 -0.55 8.53 8.16 3hiqA1 ASN 38 HA -0.41 0.29 0.82 -0.75 4.76 4.70 3hiqA1 ASN 38 HB2 -0.15 0.05 0.12 -0.04 2.88 2.86 3hiqA1 ASN 38 HB3 -0.13 -0.01 -0.00 -0.04 2.79 2.60 3hiqA1 ASN 38 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 3hiqA1 ASN 38 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 3hiqA1 LEU 39 H 0.11 -0.13 -0.28 -0.55 8.37 7.54 3hiqA1 LEU 39 HA 0.04 0.12 0.37 -0.75 4.35 4.13 3hiqA1 LEU 39 HB2 0.16 -0.09 -0.04 -0.04 1.64 1.63 3hiqA1 LEU 39 HB3 -0.14 0.17 -0.03 -0.04 1.64 1.60 3hiqA1 LEU 39 HG 0.05 -0.19 0.02 -0.04 1.64 1.48 3hiqA1 LEU 39 HD13 0.05 -0.03 -0.05 -0.04 0.93 0.85 3hiqA1 LEU 39 HD23 -0.04 0.06 -0.02 -0.04 0.89 0.85 3hiqA1 PRO 40 HA -0.04 0.25 0.62 -0.51 4.44 4.76 3hiqA1 PRO 40 HB2 -0.04 0.02 -0.07 -0.04 2.28 2.14 3hiqA1 PRO 40 HB3 -0.02 0.05 0.05 -0.04 2.02 2.06 3hiqA1 PRO 40 HG2 -0.06 0.02 0.17 -0.04 2.03 2.13 3hiqA1 PRO 40 HG3 -0.04 0.00 0.08 -0.04 2.03 2.03 3hiqA1 PRO 40 HD2 -0.06 0.13 0.22 -0.04 3.68 3.93 3hiqA1 PRO 40 HD3 0.00 0.09 0.21 -0.04 3.65 3.91 3hiqA1 VAL 41 H -0.13 0.36 0.20 -0.55 8.24 8.12 3hiqA1 VAL 41 HA -0.02 0.11 0.88 -0.75 4.13 4.35 3hiqA1 VAL 41 HB -0.30 0.01 -0.04 -0.04 2.12 1.75 3hiqA1 VAL 41 HG13 -0.43 0.07 -0.22 -0.04 0.97 0.35 3hiqA1 VAL 41 HG23 -0.41 0.01 -0.33 -0.04 0.95 0.17 3hiqA1 ILE 42 H 0.01 0.53 0.07 -0.55 8.25 8.31 3hiqA1 ILE 42 HA -0.01 0.15 0.32 -0.75 4.18 3.88 3hiqA1 ILE 42 HB 0.02 -0.26 0.12 -0.04 1.89 1.73 3hiqA1 ILE 42 HG12 0.08 0.06 -0.13 -0.04 1.49 1.46 3hiqA1 ILE 42 HG13 0.16 0.09 -0.08 -0.04 1.21 1.34 3hiqA1 ILE 42 HG23 0.02 0.09 -0.02 -0.04 0.93 0.98 3hiqA1 ILE 42 HD13 0.34 -0.04 -0.18 -0.04 0.88 0.97 3hiqA1 LYS 43 H -0.03 0.67 0.27 -0.55 8.42 8.77 3hiqA1 LYS 43 HA -0.06 -0.03 0.46 -0.75 4.32 3.93 3hiqA1 LYS 43 HB2 -0.05 -0.03 -0.25 -0.04 1.87 1.50 3hiqA1 LYS 43 HB3 -0.04 0.17 -0.03 -0.04 1.79 1.85 3hiqA1 LYS 43 HG2 -0.04 0.24 -0.53 -0.04 1.46 1.09 3hiqA1 LYS 43 HG3 -0.04 -0.14 -0.06 -0.04 1.46 1.18 3hiqA1 LYS 43 HD2 -0.04 -0.00 0.02 -0.04 1.69 1.63 3hiqA1 LYS 43 HD3 -0.04 0.12 -0.02 -0.04 1.68 1.70 3hiqA1 LYS 43 HE2 -0.03 0.08 -0.09 -0.04 2.99 2.91 3hiqA1 LYS 43 HE3 -0.03 -0.13 0.01 -0.04 2.99 2.79 3hiqA1 ARG 44 H -0.04 0.16 0.14 -0.55 8.46 8.17 3hiqA1 ARG 44 HA -0.04 0.01 0.81 -0.75 4.34 4.37 3hiqA1 ARG 44 HB2 -0.03 0.01 0.00 -0.04 1.90 1.84 3hiqA1 ARG 44 HB3 -0.02 -0.04 0.10 -0.04 1.80 1.80 3hiqA1 ARG 44 HG2 -0.03 0.11 -0.39 -0.04 1.67 1.32 3hiqA1 ARG 44 HG3 -0.03 -0.06 0.01 -0.04 1.67 1.55 3hiqA1 ARG 44 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 3hiqA1 ARG 44 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.10 3hiqA1 PRO 45 HA -0.04 -0.01 0.41 -0.51 4.44 4.28 3hiqA1 PRO 45 HB2 -0.05 0.23 -0.09 -0.04 2.28 2.32 3hiqA1 PRO 45 HB3 -0.04 -0.07 0.09 -0.04 2.02 1.96 3hiqA1 PRO 45 HG2 -0.03 0.06 0.07 -0.04 2.03 2.09 3hiqA1 PRO 45 HG3 -0.03 -0.03 0.06 -0.04 2.03 1.99 3hiqA1 PRO 45 HD2 -0.03 0.12 0.27 -0.04 3.68 4.00 3hiqA1 PRO 45 HD3 -0.03 0.09 0.26 -0.04 3.65 3.93 3hiqA1 VAL 46 H -0.05 -0.07 0.16 -0.55 8.24 7.72 3hiqA1 VAL 46 HA -0.05 0.20 0.48 -0.75 4.13 4.01 3hiqA1 VAL 46 HB -0.04 0.05 0.14 -0.04 2.12 2.23 3hiqA1 VAL 46 HG13 -0.07 -0.06 -0.04 -0.04 0.97 0.75 3hiqA1 VAL 46 HG23 -0.03 0.04 -0.06 -0.04 0.95 0.86 3hiqA1 GLY 47 H -0.10 -0.16 -0.01 -0.55 8.43 7.62 3hiqA1 GLY 47 HA2 -0.14 0.39 0.50 -0.51 4.01 4.24 3hiqA1 GLY 47 HA3 -0.18 -0.06 0.13 -0.51 4.01 3.39 3hiqA1 PRO 48 HA -0.40 -0.07 0.10 -0.51 4.44 3.56 3hiqA1 PRO 48 HB2 -2.39 0.10 -0.03 -0.04 2.28 -0.09 3hiqA1 PRO 48 HB3 -1.82 -0.09 0.08 -0.04 2.02 0.15 3hiqA1 PRO 48 HG2 -0.42 0.04 0.07 -0.04 2.03 1.67 3hiqA1 PRO 48 HG3 -0.33 -0.04 0.01 -0.04 2.03 1.64 3hiqA1 PRO 48 HD2 -0.25 0.10 0.21 -0.04 3.68 3.70 3hiqA1 PRO 48 HD3 -0.16 0.15 0.39 -0.04 3.65 3.98 3hiqA1 PRO 49 HA -0.44 -0.01 0.34 -0.51 4.44 3.83 3hiqA1 PRO 49 HB2 0.07 -0.08 0.03 -0.04 2.28 2.26 3hiqA1 PRO 49 HB3 0.11 0.05 -0.05 -0.04 2.02 2.10 3hiqA1 PRO 49 HG2 0.01 0.12 0.02 -0.04 2.03 2.13 3hiqA1 PRO 49 HG3 0.04 0.17 0.05 -0.04 2.03 2.25 3hiqA1 PRO 49 HD2 -0.07 0.18 0.21 -0.04 3.68 3.96 3hiqA1 PRO 49 HD3 -0.05 0.11 0.32 -0.04 3.65 3.99 3hiqA1 LYS 50 H -0.00 0.12 0.15 -0.55 8.42 8.14 3hiqA1 LYS 50 HA -0.22 0.08 0.53 -0.75 4.32 3.97 3hiqA1 LYS 50 HB2 -0.10 0.01 0.14 -0.04 1.87 1.88 3hiqA1 LYS 50 HB3 -0.16 -0.01 0.11 -0.04 1.79 1.69 3hiqA1 LYS 50 HG2 -1.08 -0.04 -0.03 -0.04 1.46 0.27 3hiqA1 LYS 50 HG3 -0.31 -0.01 0.12 -0.04 1.46 1.22 3hiqA1 LYS 50 HD2 -0.05 0.00 0.04 -0.04 1.69 1.64 3hiqA1 LYS 50 HD3 0.02 -0.02 0.04 -0.04 1.68 1.67 3hiqA1 LYS 50 HE2 -0.18 -0.02 0.03 -0.04 2.99 2.78 3hiqA1 LYS 50 HE3 -0.13 -0.04 0.05 -0.04 2.99 2.82 3hiqA1 PHE 51 H 0.15 0.08 -0.04 -0.55 8.34 7.98 3hiqA1 PHE 51 HA 0.03 0.18 1.04 -0.75 4.62 5.12 3hiqA1 PHE 51 HB2 -0.03 -0.01 -0.10 -0.04 3.15 2.97 3hiqA1 PHE 51 HB3 -0.00 0.06 -0.03 -0.04 3.06 3.04 3hiqA1 PHE 51 HD2 0.02 -0.01 -0.33 -0.04 7.28 6.92 3hiqA1 PHE 51 HE2 0.13 -0.03 -0.07 -0.04 7.38 7.37 3hiqA1 PHE 51 HZ 0.23 0.20 -0.01 -0.04 7.32 7.70 3hiqA1 LEU 52 H 0.21 0.55 0.33 -0.55 8.37 8.91 3hiqA1 LEU 52 HA 0.12 0.14 0.78 -0.75 4.35 4.63 3hiqA1 LEU 52 HB2 0.22 0.20 0.18 -0.04 1.64 2.19 3hiqA1 LEU 52 HB3 0.15 0.04 -0.01 -0.04 1.64 1.77 3hiqA1 LEU 52 HG 0.13 -0.03 -0.06 -0.04 1.64 1.64 3hiqA1 LEU 52 HD13 0.23 -0.02 -0.41 -0.04 0.93 0.69 3hiqA1 LEU 52 HD23 0.11 0.01 -0.11 -0.04 0.89 0.86 3hiqA1 ARG 53 H 0.10 0.67 0.33 -0.55 8.46 9.01 3hiqA1 ARG 53 HA 0.14 0.28 1.11 -0.75 4.34 5.12 3hiqA1 ARG 53 HB2 0.05 0.03 0.03 -0.04 1.90 1.97 3hiqA1 ARG 53 HB3 0.07 -0.01 0.06 -0.04 1.80 1.88 3hiqA1 ARG 53 HG2 0.13 -0.12 -0.30 -0.04 1.67 1.34 3hiqA1 ARG 53 HG3 0.23 0.04 0.03 -0.04 1.67 1.93 3hiqA1 ARG 53 HD2 0.26 0.09 -0.05 -0.04 3.22 3.48 3hiqA1 ARG 53 HD3 0.09 0.04 -0.02 -0.04 3.22 3.29 3hiqA1 VAL 54 H 0.22 0.51 0.36 -0.55 8.24 8.78 3hiqA1 VAL 54 HA 0.28 0.44 0.97 -0.75 4.13 5.07 3hiqA1 VAL 54 HB 0.25 -0.11 0.10 -0.04 2.12 2.32 3hiqA1 VAL 54 HG13 0.27 -0.01 -0.25 -0.04 0.97 0.93 3hiqA1 VAL 54 HG23 0.37 -0.00 -0.17 -0.04 0.95 1.11 3hiqA1 ASN 55 H 0.15 0.54 0.27 -0.55 8.53 8.95 3hiqA1 ASN 55 HA 0.10 0.16 0.95 -0.75 4.76 5.22 3hiqA1 ASN 55 HB2 0.06 -0.05 0.04 -0.04 2.88 2.88 3hiqA1 ASN 55 HB3 0.06 0.00 -0.11 -0.04 2.79 2.69 3hiqA1 ASN 55 HD21 0.04 0.04 -0.12 -0.04 7.03 6.95 3hiqA1 ASN 55 HD22 0.05 -0.03 -0.12 -0.04 7.74 7.60 3hiqA1 LEU 56 H 0.07 0.78 0.30 -0.55 8.37 8.99 3hiqA1 LEU 56 HA -0.03 0.33 1.07 -0.75 4.35 4.96 3hiqA1 LEU 56 HB2 0.06 -0.04 0.21 -0.04 1.64 1.84 3hiqA1 LEU 56 HB3 0.03 -0.01 0.07 -0.04 1.64 1.68 3hiqA1 LEU 56 HG 0.11 -0.00 -0.14 -0.04 1.64 1.57 3hiqA1 LEU 56 HD13 0.22 -0.01 -0.09 -0.04 0.93 1.01 3hiqA1 LEU 56 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 3hiqA1 LYS 57 H -0.01 0.47 0.36 -0.55 8.42 8.69 3hiqA1 LYS 57 HA 0.01 0.17 0.78 -0.75 4.32 4.53 3hiqA1 LYS 57 HB2 0.00 -0.16 0.14 -0.04 1.87 1.81 3hiqA1 LYS 57 HB3 0.01 0.09 0.03 -0.04 1.79 1.88 3hiqA1 LYS 57 HG2 0.02 0.04 -0.16 -0.04 1.46 1.32 3hiqA1 LYS 57 HG3 0.01 0.03 -0.18 -0.04 1.46 1.28 3hiqA1 LYS 57 HD2 0.02 -0.05 -0.09 -0.04 1.69 1.53 3hiqA1 LYS 57 HD3 0.02 0.04 -0.08 -0.04 1.68 1.62 3hiqA1 LYS 57 HE2 0.03 0.02 -0.12 -0.04 2.99 2.88 3hiqA1 LYS 57 HE3 0.03 -0.01 -0.17 -0.04 2.99 2.79 3hiqA1 ALA 58 H 0.00 0.51 0.25 -0.55 8.40 8.61 3hiqA1 ALA 58 HA -0.01 0.00 0.46 -0.75 4.34 4.03 3hiqA1 ALA 58 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 3hiqA1 SER 59 H -0.02 0.13 0.12 -0.55 8.46 8.14 3hiqA1 SER 59 HA -0.01 0.08 0.27 -0.75 4.49 4.08 3hiqA1 SER 59 HB2 -0.02 -0.03 0.15 -0.04 3.95 4.01 3hiqA1 SER 59 HB3 -0.02 0.02 0.13 -0.04 3.93 4.01 3hiqA1 THR 60 H -0.03 0.07 -0.00 -0.55 8.28 7.77 3hiqA1 THR 60 HA -0.03 0.07 0.38 -0.75 4.39 4.05 3hiqA1 THR 60 HB -0.05 0.04 -0.29 -0.04 4.32 3.98 3hiqA1 THR 60 HG23 -0.04 0.01 0.05 -0.04 1.22 1.20 3hiqA1 GLY 61 H -0.02 0.13 -0.38 -0.55 8.43 7.61 3hiqA1 GLY 61 HA2 0.00 0.08 0.26 -0.51 4.01 3.85 3hiqA1 GLY 61 HA3 -0.03 0.07 0.39 -0.51 4.01 3.94 3hiqA1 THR 62 H 0.07 0.20 0.15 -0.55 8.28 8.15 3hiqA1 THR 62 HA 0.03 0.28 1.04 -0.75 4.39 4.99 3hiqA1 THR 62 HB 0.11 -0.02 0.08 -0.04 4.32 4.45 3hiqA1 THR 62 HG23 0.06 0.01 -0.26 -0.04 1.22 1.00 3hiqA1 VAL 63 H 0.03 0.46 0.30 -0.55 8.24 8.48 3hiqA1 VAL 63 HA 0.08 0.33 1.02 -0.75 4.13 4.81 3hiqA1 VAL 63 HB -0.02 -0.05 0.14 -0.04 2.12 2.16 3hiqA1 VAL 63 HG13 0.03 0.02 -0.10 -0.04 0.97 0.89 3hiqA1 VAL 63 HG23 -0.14 -0.01 -0.11 -0.04 0.95 0.66 3hiqA1 SER 64 H 0.06 0.53 0.36 -0.55 8.46 8.86 3hiqA1 SER 64 HA 0.14 0.29 1.31 -0.75 4.49 5.47 3hiqA1 SER 64 HB2 -0.08 -0.08 0.04 -0.04 3.95 3.79 3hiqA1 SER 64 HB3 0.20 0.11 0.08 -0.04 3.93 4.27 3hiqA1 LEU 65 H 0.23 0.65 0.46 -0.55 8.37 9.17 3hiqA1 LEU 65 HA 0.27 0.32 1.23 -0.75 4.35 5.42 3hiqA1 LEU 65 HB2 0.21 -0.05 0.02 -0.04 1.64 1.77 3hiqA1 LEU 65 HB3 0.18 0.00 0.01 -0.04 1.64 1.80 3hiqA1 LEU 65 HG 0.21 0.01 -0.17 -0.04 1.64 1.65 3hiqA1 LEU 65 HD13 0.17 -0.01 -0.12 -0.04 0.93 0.93 3hiqA1 LEU 65 HD23 0.21 0.03 -0.18 -0.04 0.89 0.91 3hiqA1 ALA 66 H 0.24 0.63 0.34 -0.55 8.40 9.06 3hiqA1 ALA 66 HA 0.05 0.32 0.91 -0.75 4.34 4.87 3hiqA1 ALA 66 HB3 -0.27 -0.04 0.03 -0.04 1.41 1.09 3hiqA1 VAL 67 H 0.19 0.70 0.23 -0.55 8.24 8.82 3hiqA1 VAL 67 HA 0.18 0.19 0.88 -0.75 4.13 4.63 3hiqA1 VAL 67 HB 0.15 0.04 -0.07 -0.04 2.12 2.19 3hiqA1 VAL 67 HG13 0.08 0.02 -0.41 -0.04 0.97 0.63 3hiqA1 VAL 67 HG23 0.15 -0.02 -0.31 -0.04 0.95 0.73 3hiqA1 GLN 68 H 0.25 0.85 0.20 -0.55 8.47 9.22 3hiqA1 GLN 68 HA -0.14 0.15 0.62 -0.75 4.36 4.24 3hiqA1 GLN 68 HB2 0.35 0.05 0.08 -0.04 2.15 2.60 3hiqA1 GLN 68 HB3 0.20 -0.20 0.16 -0.04 2.02 2.15 3hiqA1 GLN 68 HG2 -0.05 -0.21 -0.05 -0.04 2.40 2.05 3hiqA1 GLN 68 HG3 -0.40 0.14 0.10 -0.04 2.39 2.19 3hiqA1 GLN 68 HE21 -0.03 0.02 0.00 -0.04 6.97 6.92 3hiqA1 GLN 68 HE22 -0.05 -0.03 0.01 -0.04 7.69 7.58 3hiqA1 ARG 69 H -0.12 0.68 0.40 -0.55 8.46 8.86 3hiqA1 ARG 69 HA 0.02 0.10 0.31 -0.75 4.34 4.02 3hiqA1 ARG 69 HB2 -0.06 0.03 0.03 -0.04 1.90 1.86 3hiqA1 ARG 69 HB3 -0.02 0.10 -0.02 -0.04 1.80 1.82 3hiqA1 ARG 69 HG2 0.04 -0.02 -0.18 -0.04 1.67 1.47 3hiqA1 ARG 69 HG3 0.00 -0.10 -0.12 -0.04 1.67 1.41 3hiqA1 ARG 69 HD2 0.04 0.04 -0.45 -0.04 3.22 2.81 3hiqA1 ARG 69 HD3 -0.04 0.25 -0.28 -0.04 3.22 3.11 3hiqA1 SER 70 H -0.05 0.08 -0.03 -0.55 8.46 7.91 3hiqA1 SER 70 HA 0.01 0.21 0.32 -0.75 4.49 4.27 3hiqA1 SER 70 HB2 -0.01 0.04 0.14 -0.04 3.95 4.07 3hiqA1 SER 70 HB3 -0.05 -0.02 0.15 -0.04 3.93 3.97 3hiqA1 ASN 71 H 0.10 -0.03 -0.46 -0.55 8.53 7.59 3hiqA1 ASN 71 HA 0.45 0.20 0.70 -0.75 4.76 5.35 3hiqA1 ASN 71 HB2 0.36 -0.01 0.10 -0.04 2.88 3.28 3hiqA1 ASN 71 HB3 0.15 0.08 -0.27 -0.04 2.79 2.71 3hiqA1 ASN 71 HD21 0.12 -0.02 -0.05 -0.04 7.03 7.04 3hiqA1 ASN 71 HD22 0.12 0.03 -0.05 -0.04 7.74 7.80 3hiqA1 LEU 72 H 0.10 0.25 -0.01 -0.55 8.37 8.16 3hiqA1 LEU 72 HA 0.04 0.14 0.23 -0.75 4.35 4.01 3hiqA1 LEU 72 HB2 -0.18 0.16 -0.35 -0.04 1.64 1.23 3hiqA1 LEU 72 HB3 -0.11 -0.07 0.19 -0.04 1.64 1.61 3hiqA1 LEU 72 HG -0.01 0.07 -0.18 -0.04 1.64 1.49 3hiqA1 LEU 72 HD13 -0.22 -0.00 -0.25 -0.04 0.93 0.42 3hiqA1 LEU 72 HD23 -0.08 0.00 -0.12 -0.04 0.89 0.65 3hiqA1 ALA 73 H 0.16 -0.02 -0.27 -0.55 8.40 7.72 3hiqA1 ALA 73 HA 0.13 0.13 0.64 -0.75 4.34 4.48 3hiqA1 ALA 73 HB3 0.32 0.01 -0.01 -0.04 1.41 1.68 3hiqA1 VAL 74 H 0.13 0.15 0.23 -0.55 8.24 8.21 3hiqA1 VAL 74 HA 0.12 0.19 0.72 -0.75 4.13 4.40 3hiqA1 VAL 74 HB 0.20 -0.03 0.20 -0.04 2.12 2.45 3hiqA1 VAL 74 HG13 0.13 0.00 -0.14 -0.04 0.97 0.92 3hiqA1 VAL 74 HG23 0.11 0.02 0.01 -0.04 0.95 1.05 3hiqA1 ALA 75 H -0.03 0.86 0.46 -0.55 8.40 9.15 3hiqA1 ALA 75 HA -0.89 0.10 0.76 -0.75 4.34 3.57 3hiqA1 ALA 75 HB3 -0.54 -0.01 -0.04 -0.04 1.41 0.78 3hiqA1 ALA 76 H -0.02 0.23 0.30 -0.55 8.40 8.37 3hiqA1 ALA 76 HA -0.13 0.16 0.77 -0.75 4.34 4.39 3hiqA1 ALA 76 HB3 0.08 0.02 -0.15 -0.04 1.41 1.31 3hiqA1 TYR 77 H -0.03 0.54 0.39 -0.55 8.29 8.65 3hiqA1 TYR 77 HA 0.07 0.35 1.18 -0.75 4.56 5.40 3hiqA1 TYR 77 HB2 0.16 0.10 0.10 -0.04 3.06 3.38 3hiqA1 TYR 77 HB3 0.08 -0.10 -0.13 -0.04 2.98 2.79 3hiqA1 TYR 77 HD2 -0.03 0.02 -0.16 -0.04 7.15 6.95 3hiqA1 TYR 77 HE2 -0.17 0.01 -0.11 -0.04 6.85 6.54 3hiqA1 LEU 78 H -0.09 0.63 0.40 -0.55 8.37 8.76 3hiqA1 LEU 78 HA -0.37 0.33 1.08 -0.75 4.35 4.64 3hiqA1 LEU 78 HB2 -1.77 -0.01 -0.10 -0.04 1.64 -0.28 3hiqA1 LEU 78 HB3 -0.58 -0.10 0.11 -0.04 1.64 1.03 3hiqA1 LEU 78 HG 0.00 0.02 -0.25 -0.04 1.64 1.38 3hiqA1 LEU 78 HD13 -0.31 0.03 -0.29 -0.04 0.93 0.32 3hiqA1 LEU 78 HD23 -0.44 -0.01 -0.11 -0.04 0.89 0.29 3hiqA1 ALA 79 H 0.04 0.58 0.34 -0.55 8.40 8.81 3hiqA1 ALA 79 HA 0.11 0.11 0.74 -0.75 4.34 4.55 3hiqA1 ALA 79 HB3 0.16 0.04 -0.07 -0.04 1.41 1.51 3hiqA1 LYS 80 H -0.16 0.12 0.15 -0.55 8.42 7.99 3hiqA1 LYS 80 HA -0.29 0.17 0.32 -0.75 4.32 3.77 3hiqA1 LYS 80 HB2 -0.26 -0.05 0.09 -0.04 1.87 1.61 3hiqA1 LYS 80 HB3 -0.26 0.02 -0.12 -0.04 1.79 1.39 3hiqA1 LYS 80 HG2 -0.99 0.02 -0.36 -0.04 1.46 0.08 3hiqA1 LYS 80 HG3 -1.37 -0.07 -0.06 -0.04 1.46 -0.08 3hiqA1 LYS 80 HD2 -0.31 0.07 0.01 -0.04 1.69 1.42 3hiqA1 LYS 80 HD3 -0.53 -0.01 0.01 -0.04 1.68 1.12 3hiqA1 LYS 80 HE2 -0.24 -0.10 0.05 -0.04 2.99 2.65 3hiqA1 LYS 80 HE3 -0.21 -0.04 -0.03 -0.04 2.99 2.66 3hiqA1 ASN 81 H -0.09 0.64 0.20 -0.55 8.53 8.74 3hiqA1 ASN 81 HA -0.00 0.41 0.70 -0.75 4.76 5.12 3hiqA1 ASN 81 HB2 0.01 -0.19 0.16 -0.04 2.88 2.82 3hiqA1 ASN 81 HB3 0.03 0.13 0.08 -0.04 2.79 2.99 3hiqA1 ASN 81 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.93 3hiqA1 ASN 81 HD22 -0.01 0.06 -0.02 -0.04 7.74 7.73 3hiqA1 ASN 82 H -0.01 0.12 -0.11 -0.55 8.53 7.99 3hiqA1 ASN 82 HA -0.03 0.14 0.09 -0.75 4.76 4.21 3hiqA1 ASN 82 HB2 -0.01 -0.06 0.07 -0.04 2.88 2.84 3hiqA1 ASN 82 HB3 -0.01 -0.02 0.03 -0.04 2.79 2.74 3hiqA1 ASN 82 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.94 3hiqA1 ASN 82 HD22 -0.01 -0.02 -0.09 -0.04 7.74 7.58 3hiqA1 ASN 83 H -0.03 0.01 -0.32 -0.55 8.53 7.65 3hiqA1 ASN 83 HA -0.03 0.18 0.50 -0.75 4.76 4.66 3hiqA1 ASN 83 HB2 -0.03 -0.05 -0.00 -0.04 2.88 2.76 3hiqA1 ASN 83 HB3 -0.02 0.06 0.13 -0.04 2.79 2.91 3hiqA1 ASN 83 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.97 3hiqA1 ASN 83 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.71 3hiqA1 LYS 84 H -0.07 0.61 -0.76 -0.55 8.42 7.65 3hiqA1 LYS 84 HA -0.14 0.07 0.20 -0.75 4.32 3.69 3hiqA1 LYS 84 HB2 -0.07 0.18 -0.04 -0.04 1.87 1.90 3hiqA1 LYS 84 HB3 -0.11 -0.05 0.16 -0.04 1.79 1.76 3hiqA1 LYS 84 HG2 -0.05 -0.01 -0.35 -0.04 1.46 1.00 3hiqA1 LYS 84 HG3 -0.06 -0.04 -0.07 -0.04 1.46 1.25 3hiqA1 LYS 84 HD2 -0.09 -0.05 0.03 -0.04 1.69 1.54 3hiqA1 LYS 84 HD3 -0.09 0.13 -0.02 -0.04 1.68 1.66 3hiqA1 LYS 84 HE2 -0.05 0.10 0.05 -0.04 2.99 3.05 3hiqA1 LYS 84 HE3 -0.05 -0.10 0.02 -0.04 2.99 2.82 3hiqA1 GLN 85 H -0.08 -0.09 -0.45 -0.55 8.47 7.29 3hiqA1 GLN 85 HA -0.08 0.20 0.84 -0.75 4.36 4.57 3hiqA1 GLN 85 HB2 -0.04 -0.14 -0.02 -0.04 2.15 1.91 3hiqA1 GLN 85 HB3 -0.01 0.13 -0.03 -0.04 2.02 2.07 3hiqA1 GLN 85 HG2 -0.02 0.07 -0.05 -0.04 2.40 2.35 3hiqA1 GLN 85 HG3 -0.03 0.07 -0.17 -0.04 2.39 2.22 3hiqA1 GLN 85 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 3hiqA1 GLN 85 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.64 3hiqA1 PHE 86 H 0.09 0.18 0.13 -0.55 8.34 8.19 3hiqA1 PHE 86 HA -0.05 0.05 0.29 -0.75 4.62 4.15 3hiqA1 PHE 86 HB2 -0.05 0.14 0.08 -0.04 3.15 3.28 3hiqA1 PHE 86 HB3 -0.09 -0.01 -0.27 -0.04 3.06 2.65 3hiqA1 PHE 86 HD2 -0.06 0.01 -0.09 -0.04 7.28 7.10 3hiqA1 PHE 86 HE2 -0.03 0.07 -0.02 -0.04 7.38 7.36 3hiqA1 PHE 86 HZ -0.02 -0.02 0.00 -0.04 7.32 7.24 3hiqA1 ARG 87 H 0.03 0.58 0.33 -0.55 8.46 8.85 3hiqA1 ARG 87 HA -0.14 0.26 0.74 -0.75 4.34 4.44 3hiqA1 ARG 87 HB2 -0.13 -0.01 -0.07 -0.04 1.90 1.65 3hiqA1 ARG 87 HB3 -0.14 -0.01 0.08 -0.04 1.80 1.70 3hiqA1 ARG 87 HG2 -1.69 -0.06 -0.28 -0.04 1.67 -0.40 3hiqA1 ARG 87 HG3 -0.51 0.13 -0.09 -0.04 1.67 1.16 3hiqA1 ARG 87 HD2 -0.10 -0.07 -0.05 -0.04 3.22 2.95 3hiqA1 ARG 87 HD3 -0.30 -0.06 -0.09 -0.04 3.22 2.72 3hiqA1 ALA 88 H -0.26 0.79 0.36 -0.55 8.40 8.74 3hiqA1 ALA 88 HA -0.34 0.25 1.11 -0.75 4.34 4.60 3hiqA1 ALA 88 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 3hiqA1 TYR 89 H -0.24 0.62 0.36 -0.55 8.29 8.48 3hiqA1 TYR 89 HA -0.22 0.28 1.05 -0.75 4.56 4.92 3hiqA1 TYR 89 HB2 -0.47 -0.08 0.12 -0.04 3.06 2.59 3hiqA1 TYR 89 HB3 -0.24 0.02 0.07 -0.04 2.98 2.79 3hiqA1 TYR 89 HD2 -0.58 0.07 -0.04 -0.04 7.15 6.56 3hiqA1 TYR 89 HE2 -0.14 0.04 -0.07 -0.04 6.85 6.64 3hiqA1 TYR 90 H -0.41 0.40 0.22 -0.55 8.29 7.95 3hiqA1 TYR 90 HA -0.16 0.22 1.16 -0.75 4.56 5.02 3hiqA1 TYR 90 HB2 -0.02 0.08 0.08 -0.04 3.06 3.16 3hiqA1 TYR 90 HB3 -0.06 -0.05 -0.11 -0.04 2.98 2.72 3hiqA1 TYR 90 HD2 0.03 0.09 -0.18 -0.04 7.15 7.05 3hiqA1 TYR 90 HE2 0.02 -0.02 -0.16 -0.04 6.85 6.65 3hiqA1 PHE 91 H 0.05 0.53 0.30 -0.55 8.34 8.66 3hiqA1 PHE 91 HA -0.10 0.11 0.43 -0.75 4.62 4.31 3hiqA1 PHE 91 HB2 0.18 -0.00 0.15 -0.04 3.15 3.44 3hiqA1 PHE 91 HB3 0.13 -0.12 0.00 -0.04 3.06 3.03 3hiqA1 PHE 91 HD2 -0.14 0.13 -0.04 -0.04 7.28 7.19 3hiqA1 PHE 91 HE2 0.03 0.04 -0.12 -0.04 7.38 7.29 3hiqA1 PHE 91 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.20 3hiqA1 LYS 92 H 0.13 0.50 0.03 -0.55 8.42 8.51 3hiqA1 LYS 92 HA 0.12 0.05 0.43 -0.75 4.32 4.17 3hiqA1 LYS 92 HB2 0.07 0.13 -0.28 -0.04 1.87 1.75 3hiqA1 LYS 92 HB3 0.11 -0.18 -0.25 -0.04 1.79 1.44 3hiqA1 LYS 92 HG2 0.09 -0.05 -0.15 -0.04 1.46 1.31 3hiqA1 LYS 92 HG3 0.06 0.11 -0.02 -0.04 1.46 1.58 3hiqA1 LYS 92 HD2 0.10 0.06 -0.32 -0.04 1.69 1.48 3hiqA1 LYS 92 HD3 0.08 -0.08 -0.11 -0.04 1.68 1.53 3hiqA1 LYS 92 HE2 0.06 0.03 -0.00 -0.04 2.99 3.04 3hiqA1 LYS 92 HE3 0.07 0.01 -0.00 -0.04 2.99 3.02 3hiqA1 GLY 93 H 0.20 0.17 0.16 -0.55 8.43 8.42 3hiqA1 GLY 93 HA2 0.12 0.01 0.31 -0.51 4.01 3.93 3hiqA1 GLY 93 HA3 0.11 0.07 0.49 -0.51 4.01 4.16 3hiqA1 PHE 94 H 0.40 0.47 -0.29 -0.55 8.34 8.36 3hiqA1 PHE 94 HA 0.12 0.01 0.29 -0.75 4.62 4.28 3hiqA1 PHE 94 HB2 0.28 0.00 0.02 -0.04 3.15 3.41 3hiqA1 PHE 94 HB3 0.22 0.01 0.04 -0.04 3.06 3.28 3hiqA1 PHE 94 HD2 0.18 -0.05 -0.32 -0.04 7.28 7.06 3hiqA1 PHE 94 HE2 0.27 0.01 -0.12 -0.04 7.38 7.51 3hiqA1 PHE 94 HZ 0.20 -0.04 -0.12 -0.04 7.32 7.32 3hiqA1 GLN 95 H -0.32 0.12 0.14 -0.55 8.47 7.86 3hiqA1 GLN 95 HA 0.07 0.09 0.41 -0.75 4.36 4.18 3hiqA1 GLN 95 HB2 -0.07 -0.03 0.23 -0.04 2.15 2.24 3hiqA1 GLN 95 HB3 0.03 -0.02 0.11 -0.04 2.02 2.10 3hiqA1 GLN 95 HG2 -0.14 0.00 0.12 -0.04 2.40 2.34 3hiqA1 GLN 95 HG3 -0.05 -0.00 0.06 -0.04 2.39 2.35 3hiqA1 GLN 95 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.88 3hiqA1 GLN 95 HE22 -0.04 0.04 0.08 -0.04 7.69 7.73 3hiqA1 ILE 96 H 0.12 0.64 0.22 -0.55 8.25 8.68 3hiqA1 ILE 96 HA 0.23 0.04 0.59 -0.75 4.18 4.29 3hiqA1 ILE 96 HB 0.22 0.04 -0.19 -0.04 1.89 1.91 3hiqA1 ILE 96 HG12 -0.29 0.09 -0.27 -0.04 1.49 0.98 3hiqA1 ILE 96 HG13 -0.42 -0.07 -0.04 -0.04 1.21 0.65 3hiqA1 ILE 96 HG23 -0.11 0.02 -0.12 -0.04 0.93 0.68 3hiqA1 ILE 96 HD13 -0.75 0.00 -0.20 -0.04 0.88 -0.10 3hiqA1 THR 97 H 0.04 0.10 0.08 -0.55 8.28 7.96 3hiqA1 THR 97 HA -0.07 0.23 0.55 -0.75 4.39 4.35 3hiqA1 THR 97 HB -0.01 0.03 0.16 -0.04 4.32 4.45 3hiqA1 THR 97 HG23 0.04 0.05 0.01 -0.04 1.22 1.28 3hiqA1 THR 98 H -0.06 0.21 0.17 -0.55 8.28 8.04 3hiqA1 THR 98 HA -0.11 0.17 0.51 -0.75 4.39 4.21 3hiqA1 THR 98 HB -0.04 0.11 0.04 -0.04 4.32 4.39 3hiqA1 THR 98 HG23 -0.03 0.01 0.10 -0.04 1.22 1.27 3hiqA1 ASN 99 H -0.04 0.05 -0.17 -0.55 8.53 7.82 3hiqA1 ASN 99 HA -0.04 0.14 0.51 -0.75 4.76 4.62 3hiqA1 ASN 99 HB2 -0.01 -0.07 0.05 -0.04 2.88 2.81 3hiqA1 ASN 99 HB3 -0.02 0.12 -0.05 -0.04 2.79 2.80 3hiqA1 ASN 99 HD21 -0.02 0.03 -0.00 -0.04 7.03 7.00 3hiqA1 ASN 99 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.71 3hiqA1 GLN 100 H -0.03 0.00 -0.28 -0.55 8.47 7.61 3hiqA1 GLN 100 HA -0.01 0.15 0.50 -0.75 4.36 4.25 3hiqA1 GLN 100 HB2 -0.05 0.02 0.10 -0.04 2.15 2.17 3hiqA1 GLN 100 HB3 -0.10 0.05 -0.05 -0.04 2.02 1.88 3hiqA1 GLN 100 HG2 0.23 0.04 0.03 -0.04 2.40 2.67 3hiqA1 GLN 100 HG3 0.10 -0.02 -0.01 -0.04 2.39 2.42 3hiqA1 GLN 100 HE21 0.18 0.06 0.02 -0.04 6.97 7.19 3hiqA1 GLN 100 HE22 0.20 0.03 0.03 -0.04 7.69 7.91 3hiqA1 LEU 101 H -0.16 0.44 -0.23 -0.55 8.37 7.88 3hiqA1 LEU 101 HA -0.36 0.01 0.30 -0.75 4.35 3.55 3hiqA1 LEU 101 HB2 -0.13 -0.01 0.09 -0.04 1.64 1.56 3hiqA1 LEU 101 HB3 -0.04 0.12 -0.13 -0.04 1.64 1.54 3hiqA1 LEU 101 HG 0.06 0.05 -0.14 -0.04 1.64 1.57 3hiqA1 LEU 101 HD13 -0.25 -0.02 -0.17 -0.04 0.93 0.44 3hiqA1 LEU 101 HD23 -0.23 0.01 -0.22 -0.04 0.89 0.40 3hiqA1 ASN 102 H -0.07 0.53 -0.20 -0.55 8.53 8.25 3hiqA1 ASN 102 HA -0.02 0.10 0.22 -0.75 4.76 4.31 3hiqA1 ASN 102 HB2 -0.04 0.08 0.05 -0.04 2.88 2.93 3hiqA1 ASN 102 HB3 -0.03 -0.00 -0.05 -0.04 2.79 2.67 3hiqA1 ASN 102 HD21 -0.02 -0.14 -0.06 -0.04 7.03 6.77 3hiqA1 ASN 102 HD22 -0.03 0.03 -0.02 -0.04 7.74 7.68 3hiqA1 ASN 103 H -0.07 0.36 -0.35 -0.55 8.53 7.92 3hiqA1 ASN 103 HA -0.04 0.03 0.39 -0.75 4.76 4.38 3hiqA1 ASN 103 HB2 -0.03 0.02 0.12 -0.04 2.88 2.95 3hiqA1 ASN 103 HB3 -0.03 -0.02 0.12 -0.04 2.79 2.82 3hiqA1 ASN 103 HD21 0.07 0.83 0.17 -0.04 7.03 8.06 3hiqA1 ASN 103 HD22 0.08 -0.20 0.00 -0.04 7.74 7.58 3hiqA1 LEU 104 H -0.23 0.59 -0.16 -0.55 8.37 8.03 3hiqA1 LEU 104 HA -0.18 0.03 0.48 -0.75 4.35 3.93 3hiqA1 LEU 104 HB2 -0.86 0.03 0.04 -0.04 1.64 0.80 3hiqA1 LEU 104 HB3 -1.09 -0.06 -0.17 -0.04 1.64 0.28 3hiqA1 LEU 104 HG -0.20 0.02 -0.10 -0.04 1.64 1.32 3hiqA1 LEU 104 HD13 -0.58 -0.05 -0.25 -0.04 0.93 -0.00 3hiqA1 LEU 104 HD23 -0.10 -0.01 -0.26 -0.04 0.89 0.48 3hiqA1 PHE 105 H -0.22 0.89 -0.14 -0.55 8.34 8.32 3hiqA1 PHE 105 HA -0.10 0.17 0.84 -0.75 4.62 4.78 3hiqA1 PHE 105 HB2 -0.09 0.09 0.03 -0.04 3.15 3.14 3hiqA1 PHE 105 HB3 -0.12 -0.12 -0.04 -0.04 3.06 2.74 3hiqA1 PHE 105 HD2 -0.07 0.10 -0.24 -0.04 7.28 7.03 3hiqA1 PHE 105 HE2 -0.04 -0.00 -0.34 -0.04 7.38 6.96 3hiqA1 PHE 105 HZ -0.01 -0.05 -0.52 -0.04 7.32 6.70 3hiqA1 PRO 106 HA -0.01 0.11 0.36 -0.51 4.44 4.39 3hiqA1 PRO 106 HB2 -0.03 -0.03 -0.03 -0.04 2.28 2.15 3hiqA1 PRO 106 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 3hiqA1 PRO 106 HG2 -0.04 -0.04 0.01 -0.04 2.03 1.91 3hiqA1 PRO 106 HG3 -0.02 0.07 0.01 -0.04 2.03 2.05 3hiqA1 PRO 106 HD2 0.03 0.08 0.09 -0.04 3.68 3.84 3hiqA1 PRO 106 HD3 -0.01 0.34 -0.41 -0.04 3.65 3.53 3hiqA1 GLU 107 H -0.12 0.07 -0.51 -0.55 8.60 7.48 3hiqA1 GLU 107 HA -0.11 0.10 0.55 -0.75 4.29 4.08 3hiqA1 GLU 107 HB2 -0.67 -0.01 -0.11 -0.04 2.09 1.26 3hiqA1 GLU 107 HB3 -0.68 -0.02 0.04 -0.04 1.99 1.28 3hiqA1 GLU 107 HG2 -1.14 -0.00 -0.03 -0.04 2.34 1.13 3hiqA1 GLU 107 HG3 -0.31 0.02 -0.05 -0.04 2.34 1.95 3hiqA1 ALA 108 H 0.00 0.64 -0.38 -0.55 8.40 8.12 3hiqA1 ALA 108 HA 0.01 0.23 0.84 -0.75 4.34 4.66 3hiqA1 ALA 108 HB3 -0.01 0.02 -0.09 -0.04 1.41 1.28 3hiqA1 THR 109 H -0.00 0.20 -0.22 -0.55 8.28 7.71 3hiqA1 THR 109 HA 0.00 0.01 0.37 -0.75 4.39 4.02 3hiqA1 THR 109 HB -0.00 0.03 0.07 -0.04 4.32 4.37 3hiqA1 THR 109 HG23 -0.01 -0.05 -0.15 -0.04 1.22 0.97 3hiqA1 GLY 110 H -0.01 0.06 0.10 -0.55 8.43 8.04 3hiqA1 GLY 110 HA2 -0.01 -0.04 0.38 -0.51 4.01 3.84 3hiqA1 GLY 110 HA3 -0.00 0.12 0.54 -0.51 4.01 4.16 3hiqA1 VAL 111 H 0.00 0.13 0.16 -0.55 8.24 7.98 3hiqA1 VAL 111 HA 0.03 0.12 0.40 -0.75 4.13 3.93 3hiqA1 VAL 111 HB 0.03 0.07 0.14 -0.04 2.12 2.32 3hiqA1 VAL 111 HG13 0.01 -0.02 0.10 -0.04 0.97 1.02 3hiqA1 VAL 111 HG23 0.01 0.00 -0.14 -0.04 0.95 0.78 3hiqA1 SER 112 H -0.00 0.01 -0.26 -0.55 8.46 7.65 3hiqA1 SER 112 HA -0.01 0.03 0.45 -0.75 4.49 4.21 3hiqA1 SER 112 HB2 -0.01 0.13 -0.07 -0.04 3.95 3.97 3hiqA1 SER 112 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.89 3hiqA1 ASN 113 H -0.02 0.44 -0.54 -0.55 8.53 7.87 3hiqA1 ASN 113 HA -0.07 0.17 0.81 -0.75 4.76 4.92 3hiqA1 ASN 113 HB2 -0.02 0.17 -0.25 -0.04 2.88 2.74 3hiqA1 ASN 113 HB3 -0.04 -0.02 0.18 -0.04 2.79 2.88 3hiqA1 ASN 113 HD21 -0.00 -0.09 -0.06 -0.04 7.03 6.83 3hiqA1 ASN 113 HD22 -0.00 0.46 -0.08 -0.04 7.74 8.08 3hiqA1 GLN 114 H -0.04 0.43 -0.31 -0.55 8.47 7.99 3hiqA1 GLN 114 HA -0.09 0.27 0.94 -0.75 4.36 4.72 3hiqA1 GLN 114 HB2 0.07 -0.11 0.06 -0.04 2.15 2.13 3hiqA1 GLN 114 HB3 0.19 -0.08 -0.09 -0.04 2.02 1.99 3hiqA1 GLN 114 HG2 0.03 0.08 -0.21 -0.04 2.40 2.26 3hiqA1 GLN 114 HG3 0.00 0.27 -0.39 -0.04 2.39 2.24 3hiqA1 GLN 114 HE21 -0.02 -0.12 -0.06 -0.04 6.97 6.73 3hiqA1 GLN 114 HE22 0.02 0.54 -0.08 -0.04 7.69 8.13 3hiqA1 GLN 115 H -0.25 0.68 0.36 -0.55 8.47 8.71 3hiqA1 GLN 115 HA -0.13 0.15 1.02 -0.75 4.36 4.65 3hiqA1 GLN 115 HB2 -0.18 0.04 -0.15 -0.04 2.15 1.83 3hiqA1 GLN 115 HB3 -0.29 -0.01 0.08 -0.04 2.02 1.77 3hiqA1 GLN 115 HG2 -0.01 0.03 -0.35 -0.04 2.40 2.02 3hiqA1 GLN 115 HG3 -0.04 0.02 -0.00 -0.04 2.39 2.32 3hiqA1 GLN 115 HE21 0.12 -0.04 -0.03 -0.04 6.97 6.97 3hiqA1 GLN 115 HE22 0.07 0.02 -0.07 -0.04 7.69 7.67 3hiqA1 GLU 116 H -0.28 0.17 0.15 -0.55 8.60 8.09 3hiqA1 GLU 116 HA -1.23 0.11 0.73 -0.75 4.29 3.15 3hiqA1 GLU 116 HB2 -0.35 -0.03 0.10 -0.04 2.09 1.77 3hiqA1 GLU 116 HB3 -0.14 -0.03 0.16 -0.04 1.99 1.94 3hiqA1 GLU 116 HG2 -0.07 0.24 -0.22 -0.04 2.34 2.25 3hiqA1 GLU 116 HG3 -0.13 0.06 -0.08 -0.04 2.34 2.16 3hiqA1 LEU 117 H -0.29 0.73 0.30 -0.55 8.37 8.56 3hiqA1 LEU 117 HA -0.06 0.05 0.46 -0.75 4.35 4.05 3hiqA1 LEU 117 HB2 -0.28 0.03 0.16 -0.04 1.64 1.51 3hiqA1 LEU 117 HB3 -0.53 -0.13 0.12 -0.04 1.64 1.05 3hiqA1 LEU 117 HG -0.18 0.08 -0.10 -0.04 1.64 1.40 3hiqA1 LEU 117 HD13 -0.50 -0.01 -0.17 -0.04 0.93 0.22 3hiqA1 LEU 117 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.76 3hiqA1 GLY 118 H 0.09 0.14 0.17 -0.55 8.43 8.28 3hiqA1 GLY 118 HA2 0.07 0.13 0.49 -0.51 4.01 4.19 3hiqA1 GLY 118 HA3 0.14 0.02 0.35 -0.51 4.01 4.01 3hiqA1 TYR 119 H -0.09 0.07 -0.38 -0.55 8.29 7.34 3hiqA1 TYR 119 HA 0.09 0.18 0.85 -0.75 4.56 4.93 3hiqA1 TYR 119 HB2 0.09 0.01 -0.03 -0.04 3.06 3.10 3hiqA1 TYR 119 HB3 0.08 0.06 -0.13 -0.04 2.98 2.95 3hiqA1 TYR 119 HD2 0.13 0.00 -0.21 -0.04 7.15 7.02 3hiqA1 TYR 119 HE2 0.15 -0.01 -0.04 -0.04 6.85 6.91 3hiqA1 GLY 120 H 0.18 0.09 0.11 -0.55 8.43 8.26 3hiqA1 GLY 120 HA2 0.15 0.15 0.49 -0.51 4.01 4.30 3hiqA1 GLY 120 HA3 0.07 0.01 0.36 -0.51 4.01 3.94 3hiqA1 GLU 121 H -0.14 0.16 0.14 -0.55 8.60 8.22 3hiqA1 GLU 121 HA -1.78 0.17 0.36 -0.75 4.29 2.29 3hiqA1 GLU 121 HB2 -0.48 0.05 0.09 -0.04 2.09 1.71 3hiqA1 GLU 121 HB3 -0.46 0.04 0.10 -0.04 1.99 1.63 3hiqA1 GLU 121 HG2 -0.02 -0.04 0.10 -0.04 2.34 2.33 3hiqA1 GLU 121 HG3 -0.14 -0.01 -0.16 -0.04 2.34 1.99 3hiqA1 SER 122 H -0.12 -0.02 -0.12 -0.55 8.46 7.65 3hiqA1 SER 122 HA -0.20 0.14 0.45 -0.75 4.49 4.13 3hiqA1 SER 122 HB2 0.01 0.02 0.13 -0.04 3.95 4.06 3hiqA1 SER 122 HB3 -0.03 0.06 0.11 -0.04 3.93 4.03 3hiqA1 TYR 123 H -0.03 0.16 0.20 -0.55 8.29 8.06 3hiqA1 TYR 123 HA 0.05 0.13 0.45 -0.75 4.56 4.43 3hiqA1 TYR 123 HB2 0.12 0.01 0.17 -0.04 3.06 3.33 3hiqA1 TYR 123 HB3 0.07 -0.03 0.07 -0.04 2.98 3.05 3hiqA1 TYR 123 HD2 0.06 -0.02 0.07 -0.04 7.15 7.22 3hiqA1 TYR 123 HE2 0.05 0.09 0.02 -0.04 6.85 6.97 3hiqA1 PRO 124 HA 0.13 0.11 0.33 -0.51 4.44 4.50 3hiqA1 PRO 124 HB2 0.05 0.05 -0.06 -0.04 2.28 2.28 3hiqA1 PRO 124 HB3 0.08 0.08 0.04 -0.04 2.02 2.19 3hiqA1 PRO 124 HG2 0.02 0.08 0.02 -0.04 2.03 2.11 3hiqA1 PRO 124 HG3 0.21 0.06 0.01 -0.04 2.03 2.28 3hiqA1 PRO 124 HD2 0.09 0.02 -0.07 -0.04 3.68 3.67 3hiqA1 PRO 124 HD3 0.26 0.06 0.14 -0.04 3.65 4.07 3hiqA1 GLN 125 H 0.07 0.16 -0.45 -0.55 8.47 7.70 3hiqA1 GLN 125 HA 0.08 0.09 0.47 -0.75 4.36 4.24 3hiqA1 GLN 125 HB2 0.08 0.22 -0.07 -0.04 2.15 2.34 3hiqA1 GLN 125 HB3 0.21 -0.04 -0.04 -0.04 2.02 2.11 3hiqA1 GLN 125 HG2 0.06 -0.03 -0.05 -0.04 2.40 2.34 3hiqA1 GLN 125 HG3 0.05 -0.09 -0.01 -0.04 2.39 2.31 3hiqA1 GLN 125 HE21 0.06 0.07 0.01 -0.04 6.97 7.07 3hiqA1 GLN 125 HE22 0.05 -0.01 -0.04 -0.04 7.69 7.65 3hiqA1 ILE 126 H 0.11 0.52 -0.09 -0.55 8.25 8.24 3hiqA1 ILE 126 HA 0.10 0.05 0.49 -0.75 4.18 4.06 3hiqA1 ILE 126 HB 0.17 -0.02 0.06 -0.04 1.89 2.06 3hiqA1 ILE 126 HG12 0.42 -0.01 -0.06 -0.04 1.49 1.80 3hiqA1 ILE 126 HG13 0.05 0.19 -0.11 -0.04 1.21 1.31 3hiqA1 ILE 126 HG23 0.20 -0.03 -0.08 -0.04 0.93 0.97 3hiqA1 ILE 126 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.74 3hiqA1 GLN 127 H 0.12 0.71 0.02 -0.55 8.47 8.77 3hiqA1 GLN 127 HA 0.04 0.16 0.41 -0.75 4.36 4.21 3hiqA1 GLN 127 HB2 0.08 0.02 0.07 -0.04 2.15 2.28 3hiqA1 GLN 127 HB3 0.04 -0.05 -0.05 -0.04 2.02 1.92 3hiqA1 GLN 127 HG2 0.07 0.07 0.10 -0.04 2.40 2.59 3hiqA1 GLN 127 HG3 0.16 0.20 0.17 -0.04 2.39 2.89 3hiqA1 GLN 127 HE21 0.03 -0.02 0.02 -0.04 6.97 6.95 3hiqA1 GLN 127 HE22 0.06 0.12 -0.05 -0.04 7.69 7.79 3hiqA1 ASN 128 H 0.02 0.34 -0.53 -0.55 8.53 7.81 3hiqA1 ASN 128 HA -0.01 0.03 0.43 -0.75 4.76 4.46 3hiqA1 ASN 128 HB2 0.02 0.01 0.11 -0.04 2.88 2.97 3hiqA1 ASN 128 HB3 -0.00 0.08 0.14 -0.04 2.79 2.97 3hiqA1 ASN 128 HD21 -0.01 -0.04 -0.12 -0.04 7.03 6.82 3hiqA1 ASN 128 HD22 -0.03 0.04 -0.19 -0.04 7.74 7.52 3hiqA1 ALA 129 H -0.17 0.42 -0.12 -0.55 8.40 7.99 3hiqA1 ALA 129 HA -0.18 0.01 0.42 -0.75 4.34 3.84 3hiqA1 ALA 129 HB3 -0.79 -0.02 0.08 -0.04 1.41 0.64 3hiqA1 ALA 130 H -0.09 0.47 -0.33 -0.55 8.40 7.91 3hiqA1 ALA 130 HA -0.05 0.09 0.61 -0.75 4.34 4.24 3hiqA1 ALA 130 HB3 -0.01 -0.01 -0.10 -0.04 1.41 1.25 3hiqA1 GLY 131 H -0.03 0.44 -0.14 -0.55 8.43 8.15 3hiqA1 GLY 131 HA2 -0.01 -0.00 0.31 -0.51 4.01 3.79 3hiqA1 GLY 131 HA3 -0.01 0.06 0.57 -0.51 4.01 4.12 3hiqA1 VAL 132 H -0.01 0.24 -0.17 -0.55 8.24 7.75 3hiqA1 VAL 132 HA -0.00 0.10 0.82 -0.75 4.13 4.29 3hiqA1 VAL 132 HB -0.01 0.09 -0.31 -0.04 2.12 1.85 3hiqA1 VAL 132 HG13 0.00 -0.00 -0.21 -0.04 0.97 0.72 3hiqA1 VAL 132 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.84 3hiqA1 THR 133 H -0.01 0.11 0.10 -0.55 8.28 7.93 3hiqA1 THR 133 HA 0.00 0.15 0.60 -0.75 4.39 4.39 3hiqA1 THR 133 HB -0.03 -0.04 0.13 -0.04 4.32 4.34 3hiqA1 THR 133 HG23 -0.00 0.05 0.00 -0.04 1.22 1.23 3hiqA1 ARG 134 H -0.06 0.14 0.14 -0.55 8.46 8.13 3hiqA1 ARG 134 HA -0.05 0.18 0.43 -0.75 4.34 4.15 3hiqA1 ARG 134 HB2 -0.18 -0.07 0.14 -0.04 1.90 1.75 3hiqA1 ARG 134 HB3 -0.16 0.05 -0.06 -0.04 1.80 1.60 3hiqA1 ARG 134 HG2 -0.20 0.12 0.02 -0.04 1.67 1.58 3hiqA1 ARG 134 HG3 -0.17 -0.02 0.08 -0.04 1.67 1.51 3hiqA1 ARG 134 HD2 -0.55 0.01 -0.02 -0.04 3.22 2.62 3hiqA1 ARG 134 HD3 -1.83 0.03 0.02 -0.04 3.22 1.40 3hiqA1 GLN 135 H -0.07 0.08 -0.11 -0.55 8.47 7.82 3hiqA1 GLN 135 HA -0.06 0.06 0.23 -0.75 4.36 3.84 3hiqA1 GLN 135 HB2 -0.05 -0.05 0.03 -0.04 2.15 2.04 3hiqA1 GLN 135 HB3 -0.05 0.07 -0.04 -0.04 2.02 1.96 3hiqA1 GLN 135 HG2 -0.07 0.05 -0.02 -0.04 2.40 2.32 3hiqA1 GLN 135 HG3 -0.08 0.03 -0.03 -0.04 2.39 2.27 3hiqA1 GLN 135 HE21 -0.08 0.07 0.08 -0.04 6.97 7.00 3hiqA1 GLN 135 HE22 -0.07 0.04 0.05 -0.04 7.69 7.67 3hiqA1 GLN 136 H -0.03 -0.04 -0.29 -0.55 8.47 7.57 3hiqA1 GLN 136 HA -0.02 0.08 0.54 -0.75 4.36 4.20 3hiqA1 GLN 136 HB2 -0.02 -0.09 0.08 -0.04 2.15 2.09 3hiqA1 GLN 136 HB3 -0.02 0.09 -0.07 -0.04 2.02 1.98 3hiqA1 GLN 136 HG2 -0.02 0.07 0.04 -0.04 2.40 2.45 3hiqA1 GLN 136 HG3 -0.02 -0.05 0.02 -0.04 2.39 2.30 3hiqA1 GLN 136 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 3hiqA1 GLN 136 HE22 -0.01 0.02 0.01 -0.04 7.69 7.66 3hiqA1 ALA 137 H -0.02 0.37 -0.28 -0.55 8.40 7.92 3hiqA1 ALA 137 HA -0.01 0.04 0.28 -0.75 4.34 3.90 3hiqA1 ALA 137 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.36 3hiqA1 GLY 138 H -0.03 0.07 -0.31 -0.55 8.43 7.62 3hiqA1 GLY 138 HA2 -0.02 -0.07 0.41 -0.51 4.01 3.82 3hiqA1 GLY 138 HA3 -0.02 0.12 0.50 -0.51 4.01 4.10 3hiqA1 LEU 139 H -0.02 0.86 0.40 -0.55 8.37 9.05 3hiqA1 LEU 139 HA -0.01 0.15 0.72 -0.75 4.35 4.45 3hiqA1 LEU 139 HB2 0.00 -0.03 0.01 -0.04 1.64 1.57 3hiqA1 LEU 139 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 3hiqA1 LEU 139 HG -0.01 -0.03 -0.49 -0.04 1.64 1.07 3hiqA1 LEU 139 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 3hiqA1 LEU 139 HD23 0.02 0.03 0.01 -0.04 0.89 0.90 3hiqA1 GLY 140 H -0.04 0.28 0.16 -0.55 8.43 8.28 3hiqA1 GLY 140 HA2 -0.08 0.09 0.33 -0.51 4.01 3.84 3hiqA1 GLY 140 HA3 -0.08 0.13 0.60 -0.51 4.01 4.15 3hiqA1 ILE 141 H -0.24 0.27 0.17 -0.55 8.25 7.90 3hiqA1 ILE 141 HA -0.14 0.11 0.56 -0.75 4.18 3.96 3hiqA1 ILE 141 HB -0.42 0.05 0.17 -0.04 1.89 1.65 3hiqA1 ILE 141 HG12 -0.20 -0.03 0.03 -0.04 1.49 1.24 3hiqA1 ILE 141 HG13 -0.04 0.03 -0.05 -0.04 1.21 1.11 3hiqA1 ILE 141 HG23 -0.12 0.01 -0.08 -0.04 0.93 0.71 3hiqA1 ILE 141 HD13 -0.24 0.01 -0.03 -0.04 0.88 0.58 3hiqA1 LYS 142 H -0.18 0.17 0.00 -0.55 8.42 7.86 3hiqA1 LYS 142 HA -0.08 0.08 0.39 -0.75 4.32 3.95 3hiqA1 LYS 142 HB2 -0.10 0.09 0.04 -0.04 1.87 1.87 3hiqA1 LYS 142 HB3 -0.08 0.03 0.04 -0.04 1.79 1.75 3hiqA1 LYS 142 HG2 -0.12 -0.01 0.03 -0.04 1.46 1.32 3hiqA1 LYS 142 HG3 -0.20 -0.08 0.10 -0.04 1.46 1.24 3hiqA1 LYS 142 HD2 -0.09 -0.03 0.01 -0.04 1.69 1.55 3hiqA1 LYS 142 HD3 -0.14 0.01 0.02 -0.04 1.68 1.53 3hiqA1 LYS 142 HE2 -0.10 -0.07 0.02 -0.04 2.99 2.80 3hiqA1 LYS 142 HE3 -0.08 -0.01 0.01 -0.04 2.99 2.87 3hiqA1 LYS 143 H -0.07 0.06 -0.30 -0.55 8.42 7.55 3hiqA1 LYS 143 HA -0.03 0.09 0.43 -0.75 4.32 4.06 3hiqA1 LYS 143 HB2 -0.04 -0.14 -0.23 -0.04 1.87 1.42 3hiqA1 LYS 143 HB3 -0.02 0.10 -0.24 -0.04 1.79 1.59 3hiqA1 LYS 143 HG2 -0.02 0.05 -0.05 -0.04 1.46 1.40 3hiqA1 LYS 143 HG3 -0.04 -0.05 -0.12 -0.04 1.46 1.21 3hiqA1 LYS 143 HD2 -0.03 0.07 -0.33 -0.04 1.69 1.35 3hiqA1 LYS 143 HD3 -0.02 0.09 -0.22 -0.04 1.68 1.49 3hiqA1 LYS 143 HE2 -0.03 -0.01 -0.11 -0.04 2.99 2.81 3hiqA1 LYS 143 HE3 -0.02 0.00 -0.08 -0.04 2.99 2.84 3hiqA1 LEU 144 H -0.04 0.53 -0.26 -0.55 8.37 8.06 3hiqA1 LEU 144 HA 0.05 0.02 0.38 -0.75 4.35 4.05 3hiqA1 LEU 144 HB2 0.00 -0.02 0.10 -0.04 1.64 1.68 3hiqA1 LEU 144 HB3 -0.02 0.11 0.22 -0.04 1.64 1.92 3hiqA1 LEU 144 HG 0.09 0.00 -0.34 -0.04 1.64 1.36 3hiqA1 LEU 144 HD13 0.15 -0.02 -0.02 -0.04 0.93 1.00 3hiqA1 LEU 144 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.82 3hiqA1 ALA 145 H -0.02 0.78 0.04 -0.55 8.40 8.66 3hiqA1 ALA 145 HA 0.00 -0.02 0.39 -0.75 4.34 3.96 3hiqA1 ALA 145 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 3hiqA1 GLU 146 H -0.02 0.73 -0.16 -0.55 8.60 8.61 3hiqA1 GLU 146 HA -0.03 -0.02 0.41 -0.75 4.29 3.90 3hiqA1 GLU 146 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.10 3hiqA1 GLU 146 HB3 -0.02 0.11 0.14 -0.04 1.99 2.19 3hiqA1 GLU 146 HG2 -0.02 -0.00 -0.03 -0.04 2.34 2.25 3hiqA1 GLU 146 HG3 -0.02 -0.00 -0.18 -0.04 2.34 2.10 3hiqA1 SER 147 H 0.02 0.57 -0.16 -0.55 8.46 8.35 3hiqA1 SER 147 HA 0.02 0.01 0.38 -0.75 4.49 4.14 3hiqA1 SER 147 HB2 0.11 -0.10 -0.04 -0.04 3.95 3.88 3hiqA1 SER 147 HB3 0.05 0.08 0.06 -0.04 3.93 4.08 3hiqA1 MET 148 H 0.01 0.39 -0.40 -0.55 8.47 7.92 3hiqA1 MET 148 HA -0.49 0.02 0.44 -0.75 4.52 3.73 3hiqA1 MET 148 HB2 -0.02 0.12 0.07 -0.04 2.15 2.29 3hiqA1 MET 148 HB3 -0.11 0.04 0.03 -0.04 2.03 1.95 3hiqA1 MET 148 HG2 -0.34 -0.07 -0.03 -0.04 2.63 2.15 3hiqA1 MET 148 HG3 -0.96 -0.02 -0.01 -0.04 2.56 1.53 3hiqA1 MET 148 HE3 -0.05 0.01 -0.17 -0.04 2.10 1.85 3hiqA1 THR 149 H -0.07 0.48 -0.15 -0.55 8.28 7.99 3hiqA1 THR 149 HA -0.08 -0.00 0.43 -0.75 4.39 3.97 3hiqA1 THR 149 HB -0.05 -0.05 0.09 -0.04 4.32 4.27 3hiqA1 THR 149 HG23 -0.04 0.03 0.13 -0.04 1.22 1.30 3hiqA1 LYS 150 H -0.09 0.34 -0.61 -0.55 8.42 7.51 3hiqA1 LYS 150 HA -0.06 0.11 0.47 -0.75 4.32 4.09 3hiqA1 LYS 150 HB2 -0.04 0.16 0.00 -0.04 1.87 1.94 3hiqA1 LYS 150 HB3 -0.03 -0.12 0.11 -0.04 1.79 1.71 3hiqA1 LYS 150 HG2 -0.04 -0.03 -0.11 -0.04 1.46 1.24 3hiqA1 LYS 150 HG3 -0.02 0.04 0.02 -0.04 1.46 1.46 3hiqA1 LYS 150 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.59 3hiqA1 LYS 150 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 3hiqA1 LYS 150 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.87 3hiqA1 LYS 150 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.88 3hiqA1 VAL 151 H -0.20 0.49 -0.30 -0.55 8.24 7.68 3hiqA1 VAL 151 HA -0.09 0.18 0.71 -0.75 4.13 4.17 3hiqA1 VAL 151 HB -0.11 -0.05 0.04 -0.04 2.12 1.95 3hiqA1 VAL 151 HG13 -0.22 0.00 -0.21 -0.04 0.97 0.50 3hiqA1 VAL 151 HG23 -0.67 0.01 -0.14 -0.04 0.95 0.11 3hiqA1 ASN 152 H -0.15 0.35 -0.07 -0.55 8.53 8.12 3hiqA1 ASN 152 HA -0.09 0.01 0.38 -0.75 4.76 4.30 3hiqA1 ASN 152 HB2 -0.15 0.08 -0.05 -0.04 2.88 2.72 3hiqA1 ASN 152 HB3 -0.09 -0.01 0.08 -0.04 2.79 2.73 3hiqA1 ASN 152 HD21 -0.04 0.30 -0.28 -0.04 7.03 6.97 3hiqA1 ASN 152 HD22 -0.07 -0.05 -0.16 -0.04 7.74 7.42 3hiqA1 GLY 153 H -0.08 0.40 0.26 -0.55 8.43 8.47 3hiqA1 GLY 153 HA2 -0.11 -0.03 0.04 -0.51 4.01 3.40 3hiqA1 GLY 153 HA3 -0.09 -0.01 0.34 -0.51 4.01 3.74 3hiqA1 VAL 154 H -0.05 0.33 -0.39 -0.55 8.24 7.58 3hiqA1 VAL 154 HA -0.04 0.14 0.57 -0.75 4.13 4.05 3hiqA1 VAL 154 HB -0.03 -0.12 0.02 -0.04 2.12 1.95 3hiqA1 VAL 154 HG13 -0.05 0.05 -0.34 -0.04 0.97 0.59 3hiqA1 VAL 154 HG23 -0.05 0.02 -0.51 -0.04 0.95 0.37 3hiqA1 ALA 155 H -0.02 0.13 0.07 -0.55 8.40 8.04 3hiqA1 ALA 155 HA 0.00 -0.13 0.54 -0.75 4.34 4.00 3hiqA1 ALA 155 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 3hiqA1 ARG 156 H 0.03 0.04 0.19 -0.55 8.46 8.16 3hiqA1 ARG 156 HA -0.02 0.17 0.47 -0.75 4.34 4.21 3hiqA1 ARG 156 HB2 -0.03 0.10 0.07 -0.04 1.90 2.01 3hiqA1 ARG 156 HB3 0.05 -0.05 0.17 -0.04 1.80 1.93 3hiqA1 ARG 156 HG2 0.01 -0.10 -0.28 -0.04 1.67 1.26 3hiqA1 ARG 156 HG3 -0.06 0.00 -0.19 -0.04 1.67 1.39 3hiqA1 ARG 156 HD2 -0.22 0.07 -0.04 -0.04 3.22 2.98 3hiqA1 ARG 156 HD3 0.10 -0.01 -0.03 -0.04 3.22 3.24 3hiqA1 VAL 157 H -0.02 0.35 0.21 -0.55 8.24 8.23 3hiqA1 VAL 157 HA 0.01 0.17 0.84 -0.75 4.13 4.39 3hiqA1 VAL 157 HB -0.01 0.05 0.23 -0.04 2.12 2.35 3hiqA1 VAL 157 HG13 -0.00 -0.07 -0.03 -0.04 0.97 0.83 3hiqA1 VAL 157 HG23 -0.01 0.06 -0.08 -0.04 0.95 0.88 3hiqA1 GLU 158 H 0.02 0.24 0.06 -0.55 8.60 8.37 3hiqA1 GLU 158 HA 0.06 0.03 0.22 -0.75 4.29 3.85 3hiqA1 GLU 158 HB2 0.07 0.02 0.10 -0.04 2.09 2.24 3hiqA1 GLU 158 HB3 0.02 0.02 0.14 -0.04 1.99 2.13 3hiqA1 GLU 158 HG2 -0.06 0.17 -0.27 -0.04 2.34 2.14 3hiqA1 GLU 158 HG3 0.13 -0.06 -0.01 -0.04 2.34 2.35 3hiqA1 LYS 159 H -0.01 0.06 -0.16 -0.55 8.42 7.77 3hiqA1 LYS 159 HA -0.05 0.31 0.40 -0.75 4.32 4.23 3hiqA1 LYS 159 HB2 -0.02 0.20 0.11 -0.04 1.87 2.11 3hiqA1 LYS 159 HB3 -0.02 -0.04 0.12 -0.04 1.79 1.81 3hiqA1 LYS 159 HG2 -0.01 -0.23 0.01 -0.04 1.46 1.18 3hiqA1 LYS 159 HG3 -0.01 0.07 -0.25 -0.04 1.46 1.22 3hiqA1 LYS 159 HD2 -0.01 0.08 -0.02 -0.04 1.69 1.70 3hiqA1 LYS 159 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 3hiqA1 LYS 159 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 3hiqA1 LYS 159 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.89 3hiqA1 ASP 160 H -0.00 0.06 -0.16 -0.55 8.40 7.75 3hiqA1 ASP 160 HA 0.01 0.07 0.51 -0.75 4.63 4.46 3hiqA1 ASP 160 HB2 -0.01 0.12 0.25 -0.04 2.71 3.02 3hiqA1 ASP 160 HB3 -0.02 0.06 0.01 -0.04 2.70 2.72 3hiqA1 GLU 161 H 0.01 0.61 -0.06 -0.55 8.60 8.61 3hiqA1 GLU 161 HA 0.01 0.03 0.29 -0.75 4.29 3.87 3hiqA1 GLU 161 HB2 -0.02 -0.01 -0.00 -0.04 2.09 2.02 3hiqA1 GLU 161 HB3 0.06 0.08 0.08 -0.04 1.99 2.17 3hiqA1 GLU 161 HG2 0.14 -0.01 -0.37 -0.04 2.34 2.05 3hiqA1 GLU 161 HG3 -0.07 -0.01 -0.07 -0.04 2.34 2.16 3hiqA1 ALA 162 H 0.05 0.71 -0.19 -0.55 8.40 8.42 3hiqA1 ALA 162 HA 0.20 -0.05 0.28 -0.75 4.34 4.01 3hiqA1 ALA 162 HB3 -0.13 0.05 -0.08 -0.04 1.41 1.21 3hiqA1 LEU 163 H 0.03 0.51 -0.31 -0.55 8.37 8.06 3hiqA1 LEU 163 HA 0.03 -0.00 0.42 -0.75 4.35 4.04 3hiqA1 LEU 163 HB2 0.01 0.07 0.13 -0.04 1.64 1.81 3hiqA1 LEU 163 HB3 0.03 0.14 0.20 -0.04 1.64 1.98 3hiqA1 LEU 163 HG 0.03 -0.02 -0.20 -0.04 1.64 1.41 3hiqA1 LEU 163 HD13 0.01 -0.02 0.01 -0.04 0.93 0.90 3hiqA1 LEU 163 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 3hiqA1 PHE 164 H 0.14 0.58 -0.08 -0.55 8.34 8.42 3hiqA1 PHE 164 HA -0.04 0.01 0.40 -0.75 4.62 4.24 3hiqA1 PHE 164 HB2 -0.09 0.17 -0.09 -0.04 3.15 3.09 3hiqA1 PHE 164 HB3 -0.15 0.13 0.11 -0.04 3.06 3.11 3hiqA1 PHE 164 HD2 -0.29 0.04 -0.11 -0.04 7.28 6.88 3hiqA1 PHE 164 HE2 -0.28 -0.01 -0.12 -0.04 7.38 6.93 3hiqA1 PHE 164 HZ -0.05 0.00 -0.14 -0.04 7.32 7.09 3hiqA1 LEU 165 H -0.04 0.69 -0.16 -0.55 8.37 8.30 3hiqA1 LEU 165 HA -0.49 -0.04 0.31 -0.75 4.35 3.37 3hiqA1 LEU 165 HB2 0.13 0.10 0.07 -0.04 1.64 1.90 3hiqA1 LEU 165 HB3 0.20 -0.06 -0.07 -0.04 1.64 1.67 3hiqA1 LEU 165 HG -0.13 0.15 -0.05 -0.04 1.64 1.57 3hiqA1 LEU 165 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.73 3hiqA1 LEU 165 HD23 -0.25 -0.02 -0.11 -0.04 0.89 0.47 3hiqA1 LEU 166 H 0.02 0.65 -0.24 -0.55 8.37 8.25 3hiqA1 LEU 166 HA 0.15 -0.07 0.35 -0.75 4.35 4.02 3hiqA1 LEU 166 HB2 0.06 0.29 0.18 -0.04 1.64 2.12 3hiqA1 LEU 166 HB3 0.03 0.10 0.02 -0.04 1.64 1.75 3hiqA1 LEU 166 HG 0.09 -0.02 -0.13 -0.04 1.64 1.54 3hiqA1 LEU 166 HD13 0.02 -0.02 -0.27 -0.04 0.93 0.62 3hiqA1 LEU 166 HD23 0.18 -0.05 0.01 -0.04 0.89 0.98 3hiqA1 ILE 167 H -0.05 0.57 -0.19 -0.55 8.25 8.03 3hiqA1 ILE 167 HA 0.01 0.07 0.46 -0.75 4.18 3.96 3hiqA1 ILE 167 HB -0.02 0.10 0.14 -0.04 1.89 2.06 3hiqA1 ILE 167 HG12 -0.00 0.18 -0.03 -0.04 1.49 1.60 3hiqA1 ILE 167 HG13 0.00 -0.01 -0.00 -0.04 1.21 1.16 3hiqA1 ILE 167 HG23 -0.00 -0.05 -0.12 -0.04 0.93 0.73 3hiqA1 ILE 167 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 3hiqA1 VAL 168 H -0.26 0.69 -0.06 -0.55 8.24 8.05 3hiqA1 VAL 168 HA -0.03 -0.03 0.20 -0.75 4.13 3.52 3hiqA1 VAL 168 HB -0.62 0.13 0.05 -0.04 2.12 1.64 3hiqA1 VAL 168 HG13 -0.51 0.01 -0.08 -0.04 0.97 0.35 3hiqA1 VAL 168 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.84 3hiqA1 VAL 169 H -0.02 0.68 -0.15 -0.55 8.24 8.21 3hiqA1 VAL 169 HA 0.07 -0.03 0.44 -0.75 4.13 3.86 3hiqA1 VAL 169 HB 0.08 -0.09 0.17 -0.04 2.12 2.23 3hiqA1 VAL 169 HG13 0.14 0.10 0.08 -0.04 0.97 1.25 3hiqA1 VAL 169 HG23 0.16 0.06 -0.02 -0.04 0.95 1.10 3hiqA1 GLN 170 H 0.09 0.42 -0.45 -0.55 8.47 7.99 3hiqA1 GLN 170 HA 0.12 -0.06 0.80 -0.75 4.36 4.47 3hiqA1 GLN 170 HB2 0.06 0.25 0.14 -0.04 2.15 2.56 3hiqA1 GLN 170 HB3 0.07 -0.07 -0.02 -0.04 2.02 1.95 3hiqA1 GLN 170 HG2 0.12 -0.09 -0.00 -0.04 2.40 2.39 3hiqA1 GLN 170 HG3 0.19 0.11 0.02 -0.04 2.39 2.67 3hiqA1 GLN 170 HE21 -0.12 -0.05 -0.11 -0.04 6.97 6.66 3hiqA1 GLN 170 HE22 -0.08 -0.05 -0.08 -0.04 7.69 7.45 3hiqA1 MET 171 H 0.08 0.56 0.08 -0.55 8.47 8.64 3hiqA1 MET 171 HA 0.18 0.02 0.36 -0.75 4.52 4.32 3hiqA1 MET 171 HB2 0.09 0.03 0.03 -0.04 2.15 2.26 3hiqA1 MET 171 HB3 0.15 -0.03 -0.04 -0.04 2.03 2.06 3hiqA1 MET 171 HG2 0.03 0.22 -0.01 -0.04 2.63 2.83 3hiqA1 MET 171 HG3 0.01 -0.01 -0.05 -0.04 2.56 2.47 3hiqA1 MET 171 HE3 -0.22 -0.02 -0.17 -0.04 2.10 1.65 3hiqA1 VAL 172 H 0.13 0.38 -0.33 -0.55 8.24 7.87 3hiqA1 VAL 172 HA 0.26 0.17 0.75 -0.75 4.13 4.56 3hiqA1 VAL 172 HB 0.14 0.07 0.11 -0.04 2.12 2.40 3hiqA1 VAL 172 HG13 0.19 0.01 -0.19 -0.04 0.97 0.93 3hiqA1 VAL 172 HG23 0.30 -0.02 -0.15 -0.04 0.95 1.05 3hiqA1 GLY 173 H 0.08 0.16 0.09 -0.55 8.43 8.22 3hiqA1 GLY 173 HA2 -0.03 0.09 0.45 -0.51 4.01 4.01 3hiqA1 GLY 173 HA3 0.03 0.11 0.49 -0.51 4.01 4.12 3hiqA1 GLU 174 H 0.07 0.45 0.28 -0.55 8.60 8.86 3hiqA1 GLU 174 HA -0.01 0.04 0.38 -0.75 4.29 3.94 3hiqA1 GLU 174 HB2 0.11 0.11 0.20 -0.04 2.09 2.47 3hiqA1 GLU 174 HB3 0.16 -0.07 0.07 -0.04 1.99 2.11 3hiqA1 GLU 174 HG2 0.17 0.15 0.08 -0.04 2.34 2.69 3hiqA1 GLU 174 HG3 0.20 -0.04 0.03 -0.04 2.34 2.49 3hiqA1 ALA 175 H 0.08 0.33 -0.46 -0.55 8.40 7.80 3hiqA1 ALA 175 HA 0.10 -0.03 0.40 -0.75 4.34 4.05 3hiqA1 ALA 175 HB3 0.14 0.03 -0.11 -0.04 1.41 1.43 3hiqA1 ALA 176 H -0.09 0.41 -0.40 -0.55 8.40 7.77 3hiqA1 ALA 176 HA -0.17 0.05 0.51 -0.75 4.34 3.97 3hiqA1 ALA 176 HB3 -0.19 0.02 0.05 -0.04 1.41 1.24 3hiqA1 ARG 177 H -0.32 0.42 -0.11 -0.55 8.46 7.90 3hiqA1 ARG 177 HA -0.65 0.11 0.58 -0.75 4.34 3.63 3hiqA1 ARG 177 HB2 -0.61 0.13 0.19 -0.04 1.90 1.57 3hiqA1 ARG 177 HB3 -1.94 -0.12 0.04 -0.04 1.80 -0.27 3hiqA1 ARG 177 HG2 -2.92 -0.02 0.01 -0.04 1.67 -1.30 3hiqA1 ARG 177 HG3 -0.86 0.11 0.03 -0.04 1.67 0.91 3hiqA1 ARG 177 HD2 -0.41 -0.03 -0.06 -0.04 3.22 2.68 3hiqA1 ARG 177 HD3 -0.93 -0.13 0.02 -0.04 3.22 2.14 3hiqA1 PHE 178 H -0.05 0.47 -0.24 -0.55 8.34 7.96 3hiqA1 PHE 178 HA -0.03 -0.04 1.19 -0.75 4.62 4.99 3hiqA1 PHE 178 HB2 0.01 0.07 0.14 -0.04 3.15 3.33 3hiqA1 PHE 178 HB3 0.12 -0.09 0.05 -0.04 3.06 3.10 3hiqA1 PHE 178 HD2 -0.01 0.13 -0.03 -0.04 7.28 7.34 3hiqA1 PHE 178 HE2 0.08 -0.02 -0.11 -0.04 7.38 7.29 3hiqA1 PHE 178 HZ 0.26 -0.03 -0.11 -0.04 7.32 7.40 3hiqA1 LYS 179 H 0.08 0.23 -0.24 -0.55 8.42 7.93 3hiqA1 LYS 179 HA 0.04 0.05 0.54 -0.75 4.32 4.20 3hiqA1 LYS 179 HB2 0.06 0.15 -0.32 -0.04 1.87 1.71 3hiqA1 LYS 179 HB3 0.06 -0.07 -0.10 -0.04 1.79 1.63 3hiqA1 LYS 179 HG2 -0.01 -0.10 0.02 -0.04 1.46 1.33 3hiqA1 LYS 179 HG3 -0.03 0.06 -0.01 -0.04 1.46 1.44 3hiqA1 LYS 179 HD2 -0.03 0.22 0.06 -0.04 1.69 1.90 3hiqA1 LYS 179 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.54 3hiqA1 LYS 179 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 3hiqA1 LYS 179 HE3 -0.01 -0.08 -0.01 -0.04 2.99 2.84 3hiqA1 TYR 180 H 0.35 0.60 -0.11 -0.55 8.29 8.58 3hiqA1 TYR 180 HA 0.10 0.03 0.33 -0.75 4.56 4.26 3hiqA1 TYR 180 HB2 0.18 0.37 0.07 -0.04 3.06 3.64 3hiqA1 TYR 180 HB3 0.05 -0.08 -0.06 -0.04 2.98 2.86 3hiqA1 TYR 180 HD2 0.10 0.01 -0.26 -0.04 7.15 6.96 3hiqA1 TYR 180 HE2 0.05 -0.02 -0.10 -0.04 6.85 6.74 3hiqA1 ILE 181 H 0.25 0.39 -0.35 -0.55 8.25 7.99 3hiqA1 ILE 181 HA 0.11 0.04 0.42 -0.75 4.18 4.00 3hiqA1 ILE 181 HB 0.16 0.19 0.01 -0.04 1.89 2.22 3hiqA1 ILE 181 HG12 0.11 -0.06 -0.10 -0.04 1.49 1.40 3hiqA1 ILE 181 HG13 0.16 -0.06 -0.08 -0.04 1.21 1.19 3hiqA1 ILE 181 HG23 0.12 -0.00 -0.21 -0.04 0.93 0.79 3hiqA1 ILE 181 HD13 0.08 0.04 -0.11 -0.04 0.88 0.85 3hiqA1 GLU 182 H 0.11 0.48 0.07 -0.55 8.60 8.73 3hiqA1 GLU 182 HA 0.30 0.03 0.48 -0.75 4.29 4.34 3hiqA1 GLU 182 HB2 -0.01 0.17 0.11 -0.04 2.09 2.32 3hiqA1 GLU 182 HB3 0.03 0.03 0.21 -0.04 1.99 2.22 3hiqA1 GLU 182 HG2 0.04 -0.06 -0.33 -0.04 2.34 1.95 3hiqA1 GLU 182 HG3 -0.06 -0.05 -0.06 -0.04 2.34 2.13 3hiqA1 ASN 183 H 0.04 0.81 -0.15 -0.55 8.53 8.68 3hiqA1 ASN 183 HA 0.02 -0.05 0.35 -0.75 4.76 4.33 3hiqA1 ASN 183 HB2 -0.06 0.18 0.06 -0.04 2.88 3.02 3hiqA1 ASN 183 HB3 -0.05 -0.06 -0.06 -0.04 2.79 2.57 3hiqA1 ASN 183 HD21 0.01 -0.04 -0.07 -0.04 7.03 6.89 3hiqA1 ASN 183 HD22 0.00 -0.01 -0.14 -0.04 7.74 7.55 3hiqA1 LEU 184 H -0.04 0.41 -0.31 -0.55 8.37 7.88 3hiqA1 LEU 184 HA -0.06 0.03 0.46 -0.75 4.35 4.02 3hiqA1 LEU 184 HB2 -0.02 0.11 0.17 -0.04 1.64 1.87 3hiqA1 LEU 184 HB3 -0.01 -0.05 -0.06 -0.04 1.64 1.48 3hiqA1 LEU 184 HG -0.29 0.12 0.04 -0.04 1.64 1.47 3hiqA1 LEU 184 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 3hiqA1 LEU 184 HD23 -0.09 -0.01 0.00 -0.04 0.89 0.75 3hiqA1 VAL 185 H 0.09 0.52 -0.24 -0.55 8.24 8.06 3hiqA1 VAL 185 HA 0.06 0.01 0.42 -0.75 4.13 3.86 3hiqA1 VAL 185 HB 0.23 0.22 0.19 -0.04 2.12 2.72 3hiqA1 VAL 185 HG13 -0.07 -0.05 -0.12 -0.04 0.97 0.68 3hiqA1 VAL 185 HG23 0.07 0.06 -0.02 -0.04 0.95 1.02 3hiqA1 LEU 186 H 0.13 0.77 0.06 -0.55 8.37 8.78 3hiqA1 LEU 186 HA 0.00 -0.07 0.45 -0.75 4.35 3.98 3hiqA1 LEU 186 HB2 0.02 0.13 0.11 -0.04 1.64 1.86 3hiqA1 LEU 186 HB3 -0.04 -0.08 0.01 -0.04 1.64 1.50 3hiqA1 LEU 186 HG 0.13 0.24 -0.09 -0.04 1.64 1.88 3hiqA1 LEU 186 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 3hiqA1 LEU 186 HD23 -0.05 -0.04 0.04 -0.04 0.89 0.80 3hiqA1 ASN 187 H 0.04 0.56 -0.40 -0.55 8.53 8.18 3hiqA1 ASN 187 HA 0.02 0.05 0.55 -0.75 4.76 4.63 3hiqA1 ASN 187 HB2 -0.02 0.10 0.09 -0.04 2.88 3.02 3hiqA1 ASN 187 HB3 -0.01 -0.07 0.14 -0.04 2.79 2.80 3hiqA1 ASN 187 HD21 -0.03 -0.09 -0.06 -0.04 7.03 6.81 3hiqA1 ASN 187 HD22 -0.06 0.00 -0.17 -0.04 7.74 7.48 3hiqA1 ASN 188 H 0.09 0.38 -0.59 -0.55 8.53 7.86 3hiqA1 ASN 188 HA 0.03 0.11 0.74 -0.75 4.76 4.90 3hiqA1 ASN 188 HB2 0.02 0.15 0.06 -0.04 2.88 3.06 3hiqA1 ASN 188 HB3 -0.00 -0.18 0.07 -0.04 2.79 2.64 3hiqA1 ASN 188 HD21 -0.02 -0.07 -0.11 -0.04 7.03 6.78 3hiqA1 ASN 188 HD22 -0.00 0.48 -0.05 -0.04 7.74 8.13 3hiqA1 PHE 189 H 0.20 0.24 -0.18 -0.55 8.34 8.06 3hiqA1 PHE 189 HA -0.04 0.07 0.24 -0.75 4.62 4.13 3hiqA1 PHE 189 HB2 -0.00 0.26 0.24 -0.04 3.15 3.60 3hiqA1 PHE 189 HB3 -0.01 -0.07 0.17 -0.04 3.06 3.12 3hiqA1 PHE 189 HD2 -0.03 0.09 -0.09 -0.04 7.28 7.22 3hiqA1 PHE 189 HE2 -0.08 0.08 -0.06 -0.04 7.38 7.28 3hiqA1 PHE 189 HZ -0.01 0.01 -0.47 -0.04 7.32 6.81 3hiqA1 ASP 190 H 0.11 0.11 -0.01 -0.55 8.40 8.06 3hiqA1 ASP 190 HA -0.11 0.20 0.54 -0.75 4.63 4.51 3hiqA1 ASP 190 HB2 0.05 0.01 0.09 -0.04 2.71 2.81 3hiqA1 ASP 190 HB3 0.02 0.02 0.18 -0.04 2.70 2.88 3hiqA1 THR 191 H -0.04 0.26 -0.56 -0.55 8.28 7.39 3hiqA1 THR 191 HA -0.02 0.17 0.55 -0.75 4.39 4.34 3hiqA1 THR 191 HB -0.02 -0.06 0.12 -0.04 4.32 4.32 3hiqA1 THR 191 HG23 0.00 0.00 -0.15 -0.04 1.22 1.04 3hiqA1 ALA 192 H -0.03 0.11 0.17 -0.55 8.40 8.11 3hiqA1 ALA 192 HA -0.04 0.13 0.43 -0.75 4.34 4.10 3hiqA1 ALA 192 HB3 -0.02 0.00 0.11 -0.04 1.41 1.46 3hiqA1 LYS 193 H -0.03 0.02 0.02 -0.55 8.42 7.88 3hiqA1 LYS 193 HA -0.03 0.12 0.47 -0.75 4.32 4.13 3hiqA1 LYS 193 HB2 -0.02 -0.04 0.08 -0.04 1.87 1.85 3hiqA1 LYS 193 HB3 -0.02 0.13 0.01 -0.04 1.79 1.87 3hiqA1 LYS 193 HG2 -0.02 -0.10 -0.04 -0.04 1.46 1.26 3hiqA1 LYS 193 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.41 3hiqA1 LYS 193 HD2 -0.02 0.07 -0.01 -0.04 1.69 1.69 3hiqA1 LYS 193 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 3hiqA1 LYS 193 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 3hiqA1 LYS 193 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 3hiqA1 GLU 194 H -0.04 -0.08 -0.47 -0.55 8.60 7.47 3hiqA1 GLU 194 HA -0.03 0.18 0.36 -0.75 4.29 4.03 3hiqA1 GLU 194 HB2 -0.06 0.14 0.01 -0.04 2.09 2.14 3hiqA1 GLU 194 HB3 -0.06 -0.12 0.40 -0.04 1.99 2.17 3hiqA1 GLU 194 HG2 -0.13 0.24 0.21 -0.04 2.34 2.61 3hiqA1 GLU 194 HG3 -0.09 0.17 -0.10 -0.04 2.34 2.28 3hiqA1 VAL 195 H -0.03 0.30 0.31 -0.55 8.24 8.27 3hiqA1 VAL 195 HA -0.02 0.06 0.52 -0.75 4.13 3.94 3hiqA1 VAL 195 HB -0.01 -0.03 0.18 -0.04 2.12 2.21 3hiqA1 VAL 195 HG13 -0.01 -0.03 -0.17 -0.04 0.97 0.72 3hiqA1 VAL 195 HG23 -0.00 -0.03 -0.20 -0.04 0.95 0.68 3hiqA1 GLU 196 H -0.02 0.30 0.11 -0.55 8.60 8.44 3hiqA1 GLU 196 HA -0.03 -0.11 0.56 -0.75 4.29 3.96 3hiqA1 GLU 196 HB2 -0.03 0.16 -0.42 -0.04 2.09 1.77 3hiqA1 GLU 196 HB3 -0.02 -0.03 -0.03 -0.04 1.99 1.87 3hiqA1 GLU 196 HG2 -0.02 -0.03 -0.09 -0.04 2.34 2.16 3hiqA1 GLU 196 HG3 -0.02 0.05 -0.06 -0.04 2.34 2.26 3hiqA1 PRO 197 HA -0.03 0.17 0.42 -0.51 4.44 4.49 3hiqA1 PRO 197 HB2 -0.04 0.01 -0.08 -0.04 2.28 2.13 3hiqA1 PRO 197 HB3 -0.03 0.02 0.05 -0.04 2.02 2.02 3hiqA1 PRO 197 HG2 -0.03 -0.05 -0.10 -0.04 2.03 1.80 3hiqA1 PRO 197 HG3 -0.03 0.00 0.02 -0.04 2.03 1.98 3hiqA1 PRO 197 HD2 -0.03 0.06 0.27 -0.04 3.68 3.94 3hiqA1 PRO 197 HD3 -0.02 0.09 0.24 -0.04 3.65 3.91 3hiqA1 VAL 198 H -0.04 0.35 0.18 -0.55 8.24 8.19 3hiqA1 VAL 198 HA -0.03 0.09 0.38 -0.75 4.13 3.81 3hiqA1 VAL 198 HB -0.06 -0.15 -0.07 -0.04 2.12 1.80 3hiqA1 VAL 198 HG13 -0.05 0.02 -0.22 -0.04 0.97 0.69 3hiqA1 VAL 198 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.76 3hiqA1 PRO 199 HA -0.05 0.09 0.33 -0.51 4.44 4.30 3hiqA1 PRO 199 HB2 -0.01 -0.19 -0.01 -0.04 2.28 2.03 3hiqA1 PRO 199 HB3 -0.05 0.07 0.10 -0.04 2.02 2.10 3hiqA1 PRO 199 HG2 -0.01 0.03 0.04 -0.04 2.03 2.06 3hiqA1 PRO 199 HG3 -0.03 0.14 0.07 -0.04 2.03 2.17 3hiqA1 PRO 199 HD2 -0.01 0.01 0.13 -0.04 3.68 3.77 3hiqA1 PRO 199 HD3 -0.02 0.29 0.20 -0.04 3.65 4.08 3hiqA1 ASP 200 H -0.08 0.22 0.14 -0.55 8.40 8.13 3hiqA1 ASP 200 HA -0.08 0.09 0.40 -0.75 4.63 4.28 3hiqA1 ASP 200 HB2 -0.11 -0.02 0.05 -0.04 2.71 2.59 3hiqA1 ASP 200 HB3 -0.09 0.03 -0.09 -0.04 2.70 2.52 3hiqA1 ARG 201 H -0.15 0.14 -0.26 -0.55 8.46 7.63 3hiqA1 ARG 201 HA -0.18 0.09 0.31 -0.75 4.34 3.81 3hiqA1 ARG 201 HB2 -0.26 0.02 -0.02 -0.04 1.90 1.59 3hiqA1 ARG 201 HB3 -0.82 0.06 -0.04 -0.04 1.80 0.96 3hiqA1 ARG 201 HG2 -0.73 0.02 -0.07 -0.04 1.67 0.85 3hiqA1 ARG 201 HG3 -0.44 -0.05 -0.02 -0.04 1.67 1.12 3hiqA1 ARG 201 HD2 -0.67 0.02 -0.02 -0.04 3.22 2.51 3hiqA1 ARG 201 HD3 -2.47 0.04 -0.04 -0.04 3.22 0.71 3hiqA1 VAL 202 H -0.05 0.26 -0.48 -0.55 8.24 7.42 3hiqA1 VAL 202 HA -0.10 0.06 0.42 -0.75 4.13 3.76 3hiqA1 VAL 202 HB -0.02 0.26 -0.02 -0.04 2.12 2.29 3hiqA1 VAL 202 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.66 3hiqA1 VAL 202 HG23 0.16 -0.01 -0.09 -0.04 0.95 0.97 3hiqA1 ILE 203 H -0.09 0.34 -0.18 -0.55 8.25 7.77 3hiqA1 ILE 203 HA -0.15 -0.00 0.26 -0.75 4.18 3.53 3hiqA1 ILE 203 HB -0.11 0.14 -0.01 -0.04 1.89 1.87 3hiqA1 ILE 203 HG12 -0.10 0.18 -0.07 -0.04 1.49 1.46 3hiqA1 ILE 203 HG13 -0.11 0.02 -0.07 -0.04 1.21 1.00 3hiqA1 ILE 203 HG23 -0.19 -0.02 -0.18 -0.04 0.93 0.50 3hiqA1 ILE 203 HD13 -0.16 -0.03 -0.10 -0.04 0.88 0.55 3hiqA1 ILE 204 H -0.08 0.53 -0.42 -0.55 8.25 7.74 3hiqA1 ILE 204 HA -0.02 0.00 0.34 -0.75 4.18 3.75 3hiqA1 ILE 204 HB 0.06 0.05 0.01 -0.04 1.89 1.97 3hiqA1 ILE 204 HG12 0.00 -0.13 -0.27 -0.04 1.49 1.06 3hiqA1 ILE 204 HG13 -0.03 0.12 -0.13 -0.04 1.21 1.12 3hiqA1 ILE 204 HG23 0.14 0.01 -0.35 -0.04 0.93 0.69 3hiqA1 ILE 204 HD13 0.05 0.04 -0.28 -0.04 0.88 0.65 3hiqA1 LEU 205 H -0.12 0.70 -0.04 -0.55 8.37 8.36 3hiqA1 LEU 205 HA -0.12 -0.01 0.34 -0.75 4.35 3.80 3hiqA1 LEU 205 HB2 -0.63 0.04 0.14 -0.04 1.64 1.15 3hiqA1 LEU 205 HB3 -1.71 -0.04 -0.02 -0.04 1.64 -0.16 3hiqA1 LEU 205 HG -0.14 0.30 0.10 -0.04 1.64 1.86 3hiqA1 LEU 205 HD13 -0.56 -0.00 -0.05 -0.04 0.93 0.28 3hiqA1 LEU 205 HD23 -0.07 -0.02 -0.03 -0.04 0.89 0.72 3hiqA1 GLU 206 H -0.16 0.61 -0.19 -0.55 8.60 8.32 3hiqA1 GLU 206 HA 0.21 0.00 0.35 -0.75 4.29 4.09 3hiqA1 GLU 206 HB2 -0.03 0.11 0.03 -0.04 2.09 2.16 3hiqA1 GLU 206 HB3 0.18 -0.07 0.08 -0.04 1.99 2.14 3hiqA1 GLU 206 HG2 0.06 -0.04 0.02 -0.04 2.34 2.35 3hiqA1 GLU 206 HG3 -0.10 0.23 0.02 -0.04 2.34 2.44 3hiqA1 ASN 207 H 0.05 0.48 -0.67 -0.55 8.53 7.85 3hiqA1 ASN 207 HA 0.18 0.06 0.76 -0.75 4.76 5.00 3hiqA1 ASN 207 HB2 0.04 -0.01 0.13 -0.04 2.88 3.01 3hiqA1 ASN 207 HB3 0.06 0.22 0.16 -0.04 2.79 3.19 3hiqA1 ASN 207 HD21 0.16 -0.09 0.15 -0.04 7.03 7.21 3hiqA1 ASN 207 HD22 0.08 0.34 0.29 -0.04 7.74 8.41 3hiqA1 ASN 208 H 0.24 0.74 -0.15 -0.55 8.53 8.81 3hiqA1 ASN 208 HA 0.14 0.12 1.06 -0.75 4.76 5.33 3hiqA1 ASN 208 HB2 0.10 0.14 0.03 -0.04 2.88 3.10 3hiqA1 ASN 208 HB3 0.08 -0.14 0.15 -0.04 2.79 2.84 3hiqA1 ASN 208 HD21 0.05 0.16 0.03 -0.04 7.03 7.22 3hiqA1 ASN 208 HD22 0.05 0.57 -0.08 -0.04 7.74 8.24 3hiqA1 TRP 209 H 0.50 0.24 0.05 -0.55 7.97 8.22 3hiqA1 TRP 209 HA 0.28 0.10 0.37 -0.75 4.62 4.62 3hiqA1 TRP 209 HB2 0.27 0.09 0.12 -0.04 3.23 3.67 3hiqA1 TRP 209 HB3 0.12 -0.06 0.13 -0.04 3.23 3.37 3hiqA1 TRP 209 HD1 -0.36 -0.05 0.07 -0.04 7.22 6.84 3hiqA1 TRP 209 HE1 -0.24 0.42 0.24 -0.04 10.20 10.58 3hiqA1 TRP 209 HE3 0.04 -0.06 0.01 -0.04 7.59 7.55 3hiqA1 TRP 209 HZ2 -0.08 0.19 -0.42 -0.04 7.44 7.10 3hiqA1 TRP 209 HZ3 0.01 0.03 0.09 -0.04 7.13 7.22 3hiqA1 TRP 209 HH2 -0.03 0.03 -0.13 -0.04 7.19 7.03 3hiqA1 GLY 210 H 0.20 0.14 -0.07 -0.55 8.43 8.15 3hiqA1 GLY 210 HA2 -0.28 0.09 0.42 -0.51 4.01 3.73 3hiqA1 GLY 210 HA3 -0.04 0.08 0.27 -0.51 4.01 3.81 3hiqA1 LEU 211 H 0.02 0.13 -0.14 -0.55 8.37 7.84 3hiqA1 LEU 211 HA -0.07 0.03 0.52 -0.75 4.35 4.08 3hiqA1 LEU 211 HB2 -0.02 0.00 0.13 -0.04 1.64 1.71 3hiqA1 LEU 211 HB3 -0.00 0.11 0.12 -0.04 1.64 1.83 3hiqA1 LEU 211 HG -0.05 0.02 0.02 -0.04 1.64 1.59 3hiqA1 LEU 211 HD13 -0.12 0.01 -0.15 -0.04 0.93 0.62 3hiqA1 LEU 211 HD23 -0.11 -0.02 0.00 -0.04 0.89 0.72 3hiqA1 LEU 212 H 0.06 0.73 -0.12 -0.55 8.37 8.50 3hiqA1 LEU 212 HA -0.11 -0.01 0.37 -0.75 4.35 3.85 3hiqA1 LEU 212 HB2 0.29 0.12 0.14 -0.04 1.64 2.15 3hiqA1 LEU 212 HB3 0.30 -0.06 0.01 -0.04 1.64 1.85 3hiqA1 LEU 212 HG 0.06 0.10 0.05 -0.04 1.64 1.82 3hiqA1 LEU 212 HD13 0.28 -0.02 -0.09 -0.04 0.93 1.07 3hiqA1 LEU 212 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.64 3hiqA1 SER 213 H -0.04 0.48 -0.21 -0.55 8.46 8.14 3hiqA1 SER 213 HA -0.09 0.04 0.54 -0.75 4.49 4.23 3hiqA1 SER 213 HB2 -0.25 0.11 0.19 -0.04 3.95 3.96 3hiqA1 SER 213 HB3 -0.08 0.14 0.05 -0.04 3.93 4.00 3hiqA1 ARG 214 H -0.15 0.51 0.01 -0.55 8.46 8.28 3hiqA1 ARG 214 HA -0.25 0.00 0.56 -0.75 4.34 3.90 3hiqA1 ARG 214 HB2 -0.12 0.07 0.23 -0.04 1.90 2.04 3hiqA1 ARG 214 HB3 -0.13 0.00 -0.02 -0.04 1.80 1.60 3hiqA1 ARG 214 HG2 -0.13 0.02 0.07 -0.04 1.67 1.58 3hiqA1 ARG 214 HG3 -0.13 0.00 0.06 -0.04 1.67 1.55 3hiqA1 ARG 214 HD2 -0.09 -0.01 0.00 -0.04 3.22 3.09 3hiqA1 ARG 214 HD3 -0.08 0.00 -0.01 -0.04 3.22 3.09 3hiqA1 ALA 215 H -0.15 0.74 -0.04 -0.55 8.40 8.41 3hiqA1 ALA 215 HA -0.09 0.04 0.44 -0.75 4.34 3.96 3hiqA1 ALA 215 HB3 -0.33 0.01 0.02 -0.04 1.41 1.06 3hiqA1 ALA 216 H -0.12 0.45 -0.38 -0.55 8.40 7.80 3hiqA1 ALA 216 HA 0.12 -0.03 0.32 -0.75 4.34 3.99 3hiqA1 ALA 216 HB3 -0.49 0.03 0.03 -0.04 1.41 0.94 3hiqA1 LYS 217 H -0.41 0.39 -0.35 -0.55 8.42 7.49 3hiqA1 LYS 217 HA -0.49 -0.09 0.47 -0.75 4.32 3.46 3hiqA1 LYS 217 HB2 -1.39 0.02 0.13 -0.04 1.87 0.60 3hiqA1 LYS 217 HB3 -0.48 0.17 0.17 -0.04 1.79 1.61 3hiqA1 LYS 217 HG2 -0.29 0.02 -0.10 -0.04 1.46 1.04 3hiqA1 LYS 217 HG3 -0.50 -0.05 0.13 -0.04 1.46 1.00 3hiqA1 LYS 217 HD2 -0.62 -0.05 -0.08 -0.04 1.69 0.90 3hiqA1 LYS 217 HD3 -0.29 0.03 -0.02 -0.04 1.68 1.36 3hiqA1 LYS 217 HE2 -0.13 0.00 0.01 -0.04 2.99 2.83 3hiqA1 LYS 217 HE3 -0.09 -0.01 -0.01 -0.04 2.99 2.84 3hiqA1 THR 218 H -0.13 0.29 -0.41 -0.55 8.28 7.48 3hiqA1 THR 218 HA -0.08 0.20 0.90 -0.75 4.39 4.66 3hiqA1 THR 218 HB -0.05 -0.04 0.20 -0.04 4.32 4.39 3hiqA1 THR 218 HG23 -0.11 0.01 -0.05 -0.04 1.22 1.03 3hiqA1 ALA 219 H -0.04 0.26 -0.40 -0.55 8.40 7.67 3hiqA1 ALA 219 HA 0.01 0.10 0.66 -0.75 4.34 4.35 3hiqA1 ALA 219 HB3 -0.05 -0.02 -0.15 -0.04 1.41 1.15 3hiqA1 ASN 220 H -0.04 0.65 0.17 -0.55 8.53 8.76 3hiqA1 ASN 220 HA -0.02 0.15 0.94 -0.75 4.76 5.07 3hiqA1 ASN 220 HB2 -0.02 0.03 0.17 -0.04 2.88 3.02 3hiqA1 ASN 220 HB3 -0.02 -0.02 0.03 -0.04 2.79 2.75 3hiqA1 ASN 220 HD21 -0.01 -0.00 -0.03 -0.04 7.03 6.94 3hiqA1 ASN 220 HD22 -0.01 -0.04 0.00 -0.04 7.74 7.65 3hiqA1 ASN 221 H -0.02 0.19 -0.06 -0.55 8.53 8.09 3hiqA1 ASN 221 HA -0.02 0.15 0.35 -0.75 4.76 4.49 3hiqA1 ASN 221 HB2 -0.03 0.11 -0.01 -0.04 2.88 2.91 3hiqA1 ASN 221 HB3 -0.02 -0.01 0.22 -0.04 2.79 2.93 3hiqA1 ASN 221 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 3hiqA1 ASN 221 HD22 -0.02 0.01 -0.04 -0.04 7.74 7.65 3hiqA1 GLY 222 H -0.06 0.50 -0.15 -0.55 8.43 8.19 3hiqA1 GLY 222 HA2 -0.13 -0.00 0.25 -0.51 4.01 3.62 3hiqA1 GLY 222 HA3 -0.09 0.01 0.47 -0.51 4.01 3.88 3hiqA1 VAL 223 H -0.11 0.31 -0.55 -0.55 8.24 7.34 3hiqA1 VAL 223 HA -0.25 0.20 1.14 -0.75 4.13 4.47 3hiqA1 VAL 223 HB -0.06 0.06 0.14 -0.04 2.12 2.22 3hiqA1 VAL 223 HG13 -0.03 0.04 -0.07 -0.04 0.97 0.87 3hiqA1 VAL 223 HG23 -0.07 0.02 -0.10 -0.04 0.95 0.76 3hiqA1 PHE 224 H -0.37 0.40 0.07 -0.55 8.34 7.89 3hiqA1 PHE 224 HA -0.04 0.00 0.31 -0.75 4.62 4.14 3hiqA1 PHE 224 HB2 -0.04 0.01 -0.14 -0.04 3.15 2.94 3hiqA1 PHE 224 HB3 -0.05 0.09 -0.07 -0.04 3.06 2.98 3hiqA1 PHE 224 HD2 -0.06 0.07 -0.40 -0.04 7.28 6.85 3hiqA1 PHE 224 HE2 -0.05 0.02 -0.31 -0.04 7.38 7.00 3hiqA1 PHE 224 HZ 0.03 -0.00 -0.19 -0.04 7.32 7.12 3hiqA1 GLN 225 H 0.10 0.18 0.14 -0.55 8.47 8.35 3hiqA1 GLN 225 HA 0.02 0.04 0.42 -0.75 4.36 4.09 3hiqA1 GLN 225 HB2 0.01 0.21 0.21 -0.04 2.15 2.55 3hiqA1 GLN 225 HB3 0.01 -0.09 0.08 -0.04 2.02 1.98 3hiqA1 GLN 225 HG2 -0.00 -0.04 -0.06 -0.04 2.40 2.26 3hiqA1 GLN 225 HG3 -0.00 -0.01 0.11 -0.04 2.39 2.45 3hiqA1 GLN 225 HE21 -0.02 -0.02 0.03 -0.04 6.97 6.91 3hiqA1 GLN 225 HE22 -0.01 -0.03 0.03 -0.04 7.69 7.64 3hiqA1 THR 226 H 0.05 0.08 -0.24 -0.55 8.28 7.61 3hiqA1 THR 226 HA 0.02 0.20 0.80 -0.75 4.39 4.66 3hiqA1 THR 226 HB -0.02 -0.09 0.03 -0.04 4.32 4.20 3hiqA1 THR 226 HG23 -0.01 0.09 -0.08 -0.04 1.22 1.18 3hiqA1 PRO 227 HA 0.09 0.11 0.58 -0.51 4.44 4.72 3hiqA1 PRO 227 HB2 0.01 -0.05 -0.06 -0.04 2.28 2.15 3hiqA1 PRO 227 HB3 0.03 0.01 -0.01 -0.04 2.02 2.02 3hiqA1 PRO 227 HG2 0.02 -0.00 0.05 -0.04 2.03 2.06 3hiqA1 PRO 227 HG3 0.04 0.05 0.07 -0.04 2.03 2.14 3hiqA1 PRO 227 HD2 0.02 0.05 0.20 -0.04 3.68 3.90 3hiqA1 PRO 227 HD3 0.03 0.27 0.12 -0.04 3.65 4.03 3hiqA1 LEU 228 H -0.06 0.60 0.37 -0.55 8.37 8.73 3hiqA1 LEU 228 HA -0.10 0.17 0.84 -0.75 4.35 4.50 3hiqA1 LEU 228 HB2 -0.28 -0.09 0.08 -0.04 1.64 1.32 3hiqA1 LEU 228 HB3 -0.21 -0.01 -0.04 -0.04 1.64 1.34 3hiqA1 LEU 228 HG -0.51 0.06 -0.03 -0.04 1.64 1.12 3hiqA1 LEU 228 HD13 -0.88 -0.03 -0.10 -0.04 0.93 -0.12 3hiqA1 LEU 228 HD23 -0.24 0.02 -0.13 -0.04 0.89 0.50 3hiqA1 VAL 229 H -0.05 0.21 0.09 -0.55 8.24 7.94 3hiqA1 VAL 229 HA -0.01 0.19 0.94 -0.75 4.13 4.50 3hiqA1 VAL 229 HB -0.00 -0.01 0.11 -0.04 2.12 2.18 3hiqA1 VAL 229 HG13 0.04 -0.00 -0.24 -0.04 0.97 0.72 3hiqA1 VAL 229 HG23 0.01 0.01 -0.13 -0.04 0.95 0.79 3hiqA1 LEU 230 H 0.00 0.88 0.16 -0.55 8.37 8.87 3hiqA1 LEU 230 HA -0.00 0.09 0.60 -0.75 4.35 4.29 3hiqA1 LEU 230 HB2 0.11 -0.05 0.12 -0.04 1.64 1.78 3hiqA1 LEU 230 HB3 0.03 0.05 -0.04 -0.04 1.64 1.64 3hiqA1 LEU 230 HG -0.18 0.04 -0.07 -0.04 1.64 1.40 3hiqA1 LEU 230 HD13 -0.36 -0.01 -0.07 -0.04 0.93 0.45 3hiqA1 LEU 230 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.64 3hiqA1 THR 231 H 0.03 0.27 0.25 -0.55 8.28 8.28 3hiqA1 THR 231 HA 0.05 0.26 0.81 -0.75 4.39 4.75 3hiqA1 THR 231 HB 0.03 -0.02 0.07 -0.04 4.32 4.37 3hiqA1 THR 231 HG23 0.03 0.03 -0.25 -0.04 1.22 1.00 3hiqA1 SER 232 H -0.00 0.38 0.16 -0.55 8.46 8.45 3hiqA1 SER 232 HA 0.04 0.16 0.49 -0.75 4.49 4.43 3hiqA1 SER 232 HB2 -0.04 0.23 -0.04 -0.04 3.95 4.07 3hiqA1 SER 232 HB3 -0.11 -0.05 -0.09 -0.04 3.93 3.63 3hiqA1 TYR 233 H 0.22 0.22 0.11 -0.55 8.29 8.30 3hiqA1 TYR 233 HA 0.01 0.10 0.46 -0.75 4.56 4.38 3hiqA1 TYR 233 HB2 0.02 0.05 0.11 -0.04 3.06 3.19 3hiqA1 TYR 233 HB3 0.02 0.02 0.13 -0.04 2.98 3.12 3hiqA1 TYR 233 HD2 0.03 0.03 -0.07 -0.04 7.15 7.10 3hiqA1 TYR 233 HE2 0.06 0.02 -0.02 -0.04 6.85 6.87 3hiqA1 ALA 234 H -0.64 -0.02 -0.47 -0.55 8.40 6.72 3hiqA1 ALA 234 HA -0.24 0.18 0.59 -0.75 4.34 4.11 3hiqA1 ALA 234 HB3 -0.49 -0.01 0.00 -0.04 1.41 0.87 3hiqA1 VAL 235 H -0.14 0.21 -0.38 -0.55 8.24 7.38 3hiqA1 VAL 235 HA -0.07 0.20 0.66 -0.75 4.13 4.18 3hiqA1 VAL 235 HB -0.05 0.01 0.09 -0.04 2.12 2.13 3hiqA1 VAL 235 HG13 -0.09 -0.02 -0.10 -0.04 0.97 0.72 3hiqA1 VAL 235 HG23 -0.07 -0.03 -0.01 -0.04 0.95 0.80 3hiqA1 PRO 236 HA 0.01 0.02 0.41 -0.51 4.44 4.37 3hiqA1 PRO 236 HB2 0.02 0.01 -0.01 -0.04 2.28 2.25 3hiqA1 PRO 236 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 3hiqA1 PRO 236 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 3hiqA1 PRO 236 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 3hiqA1 PRO 236 HD2 -0.03 0.10 -0.06 -0.04 3.68 3.65 3hiqA1 PRO 236 HD3 -0.03 0.18 -0.34 -0.04 3.65 3.42 3hiqA1 GLY 237 H 0.01 0.10 0.17 -0.55 8.43 8.17 3hiqA1 GLY 237 HA2 0.01 -0.02 0.30 -0.51 4.01 3.79 3hiqA1 GLY 237 HA3 0.00 0.13 0.54 -0.51 4.01 4.17 3hiqA1 VAL 238 H 0.00 0.32 -0.05 -0.55 8.24 7.96 3hiqA1 VAL 238 HA -0.00 0.14 0.85 -0.75 4.13 4.37 3hiqA1 VAL 238 HB -0.02 0.21 0.04 -0.04 2.12 2.31 3hiqA1 VAL 238 HG13 -0.03 -0.03 -0.23 -0.04 0.97 0.64 3hiqA1 VAL 238 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.69 3hiqA1 GLU 239 H 0.03 0.21 0.16 -0.55 8.60 8.45 3hiqA1 GLU 239 HA 0.08 0.37 0.95 -0.75 4.29 4.94 3hiqA1 GLU 239 HB2 0.07 -0.03 -0.09 -0.04 2.09 2.01 3hiqA1 GLU 239 HB3 0.05 -0.00 -0.16 -0.04 1.99 1.83 3hiqA1 GLU 239 HG2 0.04 -0.01 -0.05 -0.04 2.34 2.28 3hiqA1 GLU 239 HG3 0.07 -0.02 -0.11 -0.04 2.34 2.23 3hiqA1 TRP 240 H 0.21 0.72 0.22 -0.55 7.97 8.57 3hiqA1 TRP 240 HA -0.01 0.16 0.85 -0.75 4.62 4.86 3hiqA1 TRP 240 HB2 -0.04 -0.01 -0.11 -0.04 3.23 3.02 3hiqA1 TRP 240 HB3 -0.04 -0.05 0.13 -0.04 3.23 3.23 3hiqA1 TRP 240 HD1 0.01 0.01 -0.01 -0.04 7.22 7.19 3hiqA1 TRP 240 HE1 0.03 0.02 -0.06 -0.04 10.20 10.15 3hiqA1 TRP 240 HE3 -0.15 -0.03 -0.06 -0.04 7.59 7.30 3hiqA1 TRP 240 HZ2 0.05 0.06 -0.07 -0.04 7.44 7.44 3hiqA1 TRP 240 HZ3 -0.51 0.03 -0.05 -0.04 7.13 6.56 3hiqA1 TRP 240 HH2 -0.28 0.13 -0.01 -0.04 7.19 6.99 3hiqA1 ARG 241 H 0.29 0.18 0.07 -0.55 8.46 8.45 3hiqA1 ARG 241 HA -0.01 0.39 0.98 -0.75 4.34 4.94 3hiqA1 ARG 241 HB2 0.09 -0.03 0.10 -0.04 1.90 2.01 3hiqA1 ARG 241 HB3 0.03 0.06 -0.03 -0.04 1.80 1.82 3hiqA1 ARG 241 HG2 0.07 -0.06 -0.08 -0.04 1.67 1.56 3hiqA1 ARG 241 HG3 0.11 -0.00 0.02 -0.04 1.67 1.75 3hiqA1 ARG 241 HD2 0.04 0.01 -0.08 -0.04 3.22 3.14 3hiqA1 ARG 241 HD3 0.05 -0.00 -0.04 -0.04 3.22 3.18 3hiqA1 VAL 242 H -0.16 0.60 0.39 -0.55 8.24 8.52 3hiqA1 VAL 242 HA -0.11 0.17 1.03 -0.75 4.13 4.46 3hiqA1 VAL 242 HB -0.12 -0.00 0.07 -0.04 2.12 2.02 3hiqA1 VAL 242 HG13 -1.30 0.01 -0.27 -0.04 0.97 -0.63 3hiqA1 VAL 242 HG23 -0.27 0.02 0.00 -0.04 0.95 0.66 3hiqA1 THR 243 H 0.04 0.03 0.24 -0.55 8.28 8.04 3hiqA1 THR 243 HA 0.18 0.21 1.03 -0.75 4.39 5.05 3hiqA1 THR 243 HB 0.03 0.06 0.08 -0.04 4.32 4.45 3hiqA1 THR 243 HG23 0.04 0.01 -0.12 -0.04 1.22 1.11 3hiqA1 THR 244 H 0.00 -0.04 0.22 -0.55 8.28 7.91 3hiqA1 THR 244 HA -0.46 0.45 1.24 -0.75 4.39 4.86 3hiqA1 THR 244 HB -0.12 -0.05 0.18 -0.04 4.32 4.29 3hiqA1 THR 244 HG23 -0.06 0.03 -0.08 -0.04 1.22 1.07 3hiqA1 VAL 245 H -0.38 0.61 0.31 -0.55 8.24 8.22 3hiqA1 VAL 245 HA 0.07 0.10 0.49 -0.75 4.13 4.04 3hiqA1 VAL 245 HB -0.03 0.01 0.18 -0.04 2.12 2.23 3hiqA1 VAL 245 HG13 0.27 0.00 -0.12 -0.04 0.97 1.07 3hiqA1 VAL 245 HG23 -0.09 0.04 -0.03 -0.04 0.95 0.84 3hiqA1 ALA 246 H -0.03 0.16 0.01 -0.55 8.40 7.99 3hiqA1 ALA 246 HA 0.06 0.07 0.31 -0.75 4.34 4.03 3hiqA1 ALA 246 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 3hiqA1 GLU 247 H 0.05 0.10 -0.38 -0.55 8.60 7.82 3hiqA1 GLU 247 HA 0.18 0.07 0.21 -0.75 4.29 3.99 3hiqA1 GLU 247 HB2 -0.00 0.07 -0.06 -0.04 2.09 2.05 3hiqA1 GLU 247 HB3 0.25 0.03 0.05 -0.04 1.99 2.29 3hiqA1 GLU 247 HG2 0.10 0.05 0.05 -0.04 2.34 2.51 3hiqA1 GLU 247 HG3 0.04 -0.08 0.05 -0.04 2.34 2.31 3hiqA1 VAL 248 H 0.11 0.36 -0.42 -0.55 8.24 7.73 3hiqA1 VAL 248 HA 0.17 0.15 0.65 -0.75 4.13 4.35 3hiqA1 VAL 248 HB 0.08 -0.03 0.05 -0.04 2.12 2.17 3hiqA1 VAL 248 HG13 -0.50 -0.01 -0.09 -0.04 0.97 0.33 3hiqA1 VAL 248 HG23 0.21 0.03 -0.05 -0.04 0.95 1.10 3hiqA1 GLU 249 H 0.20 0.45 -0.26 -0.55 8.60 8.44 3hiqA1 GLU 249 HA 0.14 0.08 0.32 -0.75 4.29 4.07 3hiqA1 GLU 249 HB2 0.40 -0.06 -0.10 -0.04 2.09 2.29 3hiqA1 GLU 249 HB3 0.17 -0.05 -0.11 -0.04 1.99 1.96 3hiqA1 GLU 249 HG2 0.16 0.07 -0.03 -0.04 2.34 2.49 3hiqA1 GLU 249 HG3 0.34 0.09 -0.26 -0.04 2.34 2.47 3hiqA1 ILE 250 H 0.09 0.10 -0.08 -0.55 8.25 7.81 3hiqA1 ILE 250 HA 0.09 0.10 0.53 -0.75 4.18 4.14 3hiqA1 ILE 250 HB -0.22 -0.05 0.00 -0.04 1.89 1.57 3hiqA1 ILE 250 HG12 0.13 -0.03 -0.07 -0.04 1.49 1.48 3hiqA1 ILE 250 HG13 -0.29 -0.00 -0.09 -0.04 1.21 0.78 3hiqA1 ILE 250 HG23 -0.70 0.05 -0.52 -0.04 0.93 -0.28 3hiqA1 ILE 250 HD13 0.22 0.02 -0.08 -0.04 0.88 1.00 3hiqA1 GLY 251 H -0.19 0.69 0.43 -0.55 8.43 8.82 3hiqA1 GLY 251 HA2 -0.08 0.04 0.68 -0.51 4.01 4.14 3hiqA1 GLY 251 HA3 -0.14 0.18 -0.09 -0.51 4.01 3.45 3hiqA1 ILE 252 H -0.18 0.39 0.21 -0.55 8.25 8.12 3hiqA1 ILE 252 HA -0.13 0.20 0.50 -0.75 4.18 3.99 3hiqA1 ILE 252 HB -0.06 0.08 -0.14 -0.04 1.89 1.73 3hiqA1 ILE 252 HG12 0.15 0.02 -0.36 -0.04 1.49 1.25 3hiqA1 ILE 252 HG13 0.02 0.19 -0.41 -0.04 1.21 0.97 3hiqA1 ILE 252 HG23 -0.04 0.05 -0.16 -0.04 0.93 0.74 3hiqA1 ILE 252 HD13 -0.02 -0.02 -0.33 -0.04 0.88 0.47 3hiqA1 PHE 253 H 0.02 0.59 0.22 -0.55 8.34 8.61 3hiqA1 PHE 253 HA 0.16 -0.01 0.54 -0.75 4.62 4.56 3hiqA1 PHE 253 HB2 -0.13 0.03 0.10 -0.04 3.15 3.11 3hiqA1 PHE 253 HB3 0.04 0.11 0.05 -0.04 3.06 3.22 3hiqA1 PHE 253 HD2 0.02 0.04 -0.09 -0.04 7.28 7.21 3hiqA1 PHE 253 HE2 0.14 -0.01 -0.11 -0.04 7.38 7.36 3hiqA1 PHE 253 HZ 0.14 -0.07 -0.06 -0.04 7.32 7.29 3hiqA1 LEU 254 H -0.89 0.06 0.16 -0.55 8.37 7.15 3hiqA1 LEU 254 HA -0.44 0.15 0.59 -0.75 4.35 3.89 3hiqA1 LEU 254 HB2 -2.20 -0.01 0.08 -0.04 1.64 -0.54 3hiqA1 LEU 254 HB3 -0.70 -0.08 0.01 -0.04 1.64 0.83 3hiqA1 LEU 254 HG -0.29 0.16 -0.21 -0.04 1.64 1.26 3hiqA1 LEU 254 HD13 -0.29 0.01 0.11 -0.04 0.93 0.72 3hiqA1 LEU 254 HD23 -0.33 -0.04 -0.02 -0.04 0.89 0.46 3hiqA1 ASN 255 H -0.10 0.22 0.12 -0.55 8.53 8.23 3hiqA1 ASN 255 HA 0.03 0.11 0.76 -0.75 4.76 4.91 3hiqA1 ASN 255 HB2 -0.04 0.38 -0.03 -0.04 2.88 3.15 3hiqA1 ASN 255 HB3 -0.03 -0.07 0.05 -0.04 2.79 2.69 3hiqA1 ASN 255 HD21 -0.02 -0.08 0.02 -0.04 7.03 6.91 3hiqA1 ASN 255 HD22 -0.06 0.62 0.09 -0.04 7.74 8.35 3hiqA1 VAL 256 H 0.19 0.24 0.02 -0.55 8.24 8.14 3hiqA1 VAL 256 HA -0.07 0.24 0.88 -0.75 4.13 4.42 3hiqA1 VAL 256 HB -0.13 -0.03 0.15 -0.04 2.12 2.07 3hiqA1 VAL 256 HG13 -0.15 0.01 -0.23 -0.04 0.97 0.56 3hiqA1 VAL 256 HG23 -0.22 0.01 -0.16 -0.04 0.95 0.54 3hiqA1 ASP 257 H 0.02 0.16 -0.33 -0.55 8.40 7.71 3hiqA1 ASP 257 HA -0.04 0.18 0.40 -0.75 4.63 4.42 3hiqA1 ASP 257 HB2 0.01 0.03 0.03 -0.04 2.71 2.74 3hiqA1 ASP 257 HB3 0.00 0.04 0.05 -0.04 2.70 2.75