============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 5 0.840 23.947 37.130 13.248 -99.200 -91.000 TYR 17 0.840 32.471 38.347 24.333 -99.200 -91.000 PHE 20 1.000 29.344 35.881 18.581 -99.200 -91.000 HIS 34 0.900 10.707 46.097 25.405 -99.200 -91.000 TYR 35 0.840 8.574 38.422 28.993 -99.200 -91.000 PHE 52 1.000 18.772 24.083 15.614 -99.200 -91.000 TYR 78 0.840 32.885 20.224 17.905 -99.200 -91.000 PHE 87 1.000 35.429 22.205 7.326 -99.200 -91.000 TYR 90 0.840 32.957 16.015 15.837 -99.200 -91.000 TYR 91 0.840 23.695 14.774 16.429 -99.200 -91.000 PHE 92 1.000 26.409 19.809 23.340 -99.200 -91.000 PHE 95 1.000 20.098 20.963 20.984 -99.200 -91.000 PHE 106 1.000 27.412 23.172 11.698 -99.200 -91.000 TYR 120 0.840 30.443 15.262 25.519 -99.200 -91.000 TYR 124 0.840 26.551 24.748 31.683 -99.200 -91.000 PHE 165 1.000 35.291 24.646 20.787 -99.200 -91.000 PHE 179 1.000 21.645 34.985 32.808 -99.200 -91.000 TYR 181 0.840 26.530 38.823 37.294 -99.200 -91.000 PHE 190 1.000 38.040 41.127 25.483 -99.200 -91.000 TRP 210 1.040 17.796 33.266 30.057 -99.200 -91.000 TRP6 210 1.020 17.426 32.133 28.029 -99.200 -91.000 PHE 225 1.000 12.845 39.346 39.601 -99.200 -91.000 TYR 234 0.840 23.998 21.357 39.349 -99.200 -91.000 TRP 241 1.040 22.261 37.491 43.891 -99.200 -91.000 TRP6 241 1.020 22.874 37.709 41.622 -99.200 -91.000 PHE 254 1.000 13.823 39.325 31.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hiqB1 THR 0 HA -0.02 -0.04 0.12 -0.75 4.39 3.70 3hiqB1 THR 0 HB -0.01 -0.03 0.08 -0.04 4.32 4.32 3hiqB1 THR 0 HG23 -0.02 -0.01 0.02 -0.04 1.22 1.17 3hiqB1 VAL 1 H -0.03 0.23 0.11 -0.55 8.24 8.00 3hiqB1 VAL 1 HA -0.03 0.17 0.98 -0.75 4.13 4.50 3hiqB1 VAL 1 HB -0.05 0.09 -0.16 -0.04 2.12 1.97 3hiqB1 VAL 1 HG13 -0.04 0.01 -0.11 -0.04 0.97 0.80 3hiqB1 VAL 1 HG23 -0.04 0.01 0.01 -0.04 0.95 0.89 3hiqB1 ILE 2 H -0.03 0.15 0.18 -0.55 8.25 8.00 3hiqB1 ILE 2 HA -0.14 0.11 0.70 -0.75 4.18 4.11 3hiqB1 ILE 2 HB -0.03 -0.09 0.26 -0.04 1.89 1.99 3hiqB1 ILE 2 HG12 -0.05 0.03 0.02 -0.04 1.49 1.46 3hiqB1 ILE 2 HG13 -0.02 -0.04 0.10 -0.04 1.21 1.20 3hiqB1 ILE 2 HG23 -0.24 0.01 -0.12 -0.04 0.93 0.54 3hiqB1 ILE 2 HD13 0.03 0.03 0.03 -0.04 0.88 0.92 3hiqB1 ILE 3 H -0.26 0.21 0.22 -0.55 8.25 7.88 3hiqB1 ILE 3 HA -0.08 0.38 1.22 -0.75 4.18 4.95 3hiqB1 ILE 3 HB -0.08 -0.02 0.10 -0.04 1.89 1.85 3hiqB1 ILE 3 HG12 0.01 -0.00 -0.11 -0.04 1.49 1.35 3hiqB1 ILE 3 HG13 -0.04 -0.00 -0.43 -0.04 1.21 0.69 3hiqB1 ILE 3 HG23 0.03 -0.03 -0.31 -0.04 0.93 0.57 3hiqB1 ILE 3 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.77 3hiqB1 TYR 4 H 0.11 0.66 0.38 -0.55 8.29 8.89 3hiqB1 TYR 4 HA 0.12 0.15 0.83 -0.75 4.56 4.90 3hiqB1 TYR 4 HB2 0.14 -0.02 0.02 -0.04 3.06 3.17 3hiqB1 TYR 4 HB3 0.18 0.00 0.05 -0.04 2.98 3.17 3hiqB1 TYR 4 HD2 0.03 -0.03 -0.05 -0.04 7.15 7.06 3hiqB1 TYR 4 HE2 0.00 -0.00 -0.06 -0.04 6.85 6.75 3hiqB1 GLU 5 H 0.31 0.22 0.19 -0.55 8.60 8.77 3hiqB1 GLU 5 HA 0.13 0.22 1.11 -0.75 4.29 5.00 3hiqB1 GLU 5 HB2 0.10 -0.03 0.00 -0.04 2.09 2.12 3hiqB1 GLU 5 HB3 0.07 0.02 -0.01 -0.04 1.99 2.02 3hiqB1 GLU 5 HG2 0.10 0.01 -0.45 -0.04 2.34 1.96 3hiqB1 GLU 5 HG3 0.11 0.03 -0.13 -0.04 2.34 2.31 3hiqB1 LEU 6 H -0.10 0.82 0.38 -0.55 8.37 8.93 3hiqB1 LEU 6 HA -0.12 0.13 0.86 -0.75 4.35 4.47 3hiqB1 LEU 6 HB2 -1.39 0.04 -0.02 -0.04 1.64 0.23 3hiqB1 LEU 6 HB3 -0.53 -0.01 0.11 -0.04 1.64 1.17 3hiqB1 LEU 6 HG -0.12 0.01 -0.33 -0.04 1.64 1.16 3hiqB1 LEU 6 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.91 3hiqB1 LEU 6 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.64 3hiqB1 ASN 7 H 0.01 0.16 0.09 -0.55 8.53 8.24 3hiqB1 ASN 7 HA 0.00 0.10 0.88 -0.75 4.76 4.99 3hiqB1 ASN 7 HB2 0.03 0.02 0.08 -0.04 2.88 2.96 3hiqB1 ASN 7 HB3 0.03 0.00 0.10 -0.04 2.79 2.88 3hiqB1 ASN 7 HD21 0.02 0.00 -0.07 -0.04 7.03 6.94 3hiqB1 ASN 7 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 3hiqB1 LEU 8 H -0.00 1.02 0.37 -0.55 8.37 9.22 3hiqB1 LEU 8 HA -0.01 0.14 0.83 -0.75 4.35 4.56 3hiqB1 LEU 8 HB2 -0.01 0.06 -0.01 -0.04 1.64 1.65 3hiqB1 LEU 8 HB3 -0.02 -0.05 0.18 -0.04 1.64 1.71 3hiqB1 LEU 8 HG -0.01 0.04 -0.15 -0.04 1.64 1.47 3hiqB1 LEU 8 HD13 0.03 -0.00 -0.12 -0.04 0.93 0.80 3hiqB1 LEU 8 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 3hiqB1 GLN 9 H 0.01 0.15 -0.21 -0.55 8.47 7.87 3hiqB1 GLN 9 HA -0.00 0.17 0.96 -0.75 4.36 4.73 3hiqB1 GLN 9 HB2 0.01 0.03 0.11 -0.04 2.15 2.25 3hiqB1 GLN 9 HB3 0.00 0.05 0.05 -0.04 2.02 2.08 3hiqB1 GLN 9 HG2 0.00 0.04 -0.03 -0.04 2.40 2.36 3hiqB1 GLN 9 HG3 0.00 0.04 0.01 -0.04 2.39 2.40 3hiqB1 GLN 9 HE21 -0.01 0.06 0.06 -0.04 6.97 7.04 3hiqB1 GLN 9 HE22 -0.00 0.04 0.06 -0.04 7.69 7.75 3hiqB1 GLY 10 H -0.00 0.19 0.05 -0.55 8.43 8.11 3hiqB1 GLY 10 HA2 0.02 0.06 0.28 -0.51 4.01 3.86 3hiqB1 GLY 10 HA3 0.03 0.05 0.37 -0.51 4.01 3.95 3hiqB1 THR 11 H 0.03 0.02 -0.36 -0.55 8.28 7.42 3hiqB1 THR 11 HA 0.10 0.03 0.35 -0.75 4.39 4.11 3hiqB1 THR 11 HB 0.13 -0.06 -0.03 -0.04 4.32 4.32 3hiqB1 THR 11 HG23 0.17 0.03 0.01 -0.04 1.22 1.39 3hiqB1 THR 12 H 0.12 0.05 0.25 -0.55 8.28 8.15 3hiqB1 THR 12 HA 0.15 0.27 0.86 -0.75 4.39 4.91 3hiqB1 THR 12 HB 0.00 -0.03 0.19 -0.04 4.32 4.44 3hiqB1 THR 12 HG23 0.05 0.07 0.03 -0.04 1.22 1.34 3hiqB1 LYS 13 H -0.27 0.23 0.17 -0.55 8.42 7.99 3hiqB1 LYS 13 HA -0.76 0.12 0.48 -0.75 4.32 3.40 3hiqB1 LYS 13 HB2 -0.22 -0.03 0.17 -0.04 1.87 1.74 3hiqB1 LYS 13 HB3 -0.24 0.05 0.02 -0.04 1.79 1.58 3hiqB1 LYS 13 HG2 -0.87 0.04 0.12 -0.04 1.46 0.70 3hiqB1 LYS 13 HG3 -0.72 -0.02 0.11 -0.04 1.46 0.80 3hiqB1 LYS 13 HD2 -0.13 -0.02 0.06 -0.04 1.69 1.55 3hiqB1 LYS 13 HD3 -0.15 0.00 0.03 -0.04 1.68 1.53 3hiqB1 LYS 13 HE2 -0.05 0.38 0.17 -0.04 2.99 3.45 3hiqB1 LYS 13 HE3 -0.02 -0.08 0.07 -0.04 2.99 2.92 3hiqB1 ALA 14 H -0.08 0.11 -0.07 -0.55 8.40 7.82 3hiqB1 ALA 14 HA -0.03 0.11 0.43 -0.75 4.34 4.10 3hiqB1 ALA 14 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 3hiqB1 GLN 15 H 0.03 0.03 -0.24 -0.55 8.47 7.75 3hiqB1 GLN 15 HA 0.07 0.09 0.50 -0.75 4.36 4.27 3hiqB1 GLN 15 HB2 0.11 -0.03 0.21 -0.04 2.15 2.40 3hiqB1 GLN 15 HB3 0.09 0.04 0.12 -0.04 2.02 2.23 3hiqB1 GLN 15 HG2 0.06 0.07 0.06 -0.04 2.40 2.55 3hiqB1 GLN 15 HG3 0.05 -0.10 0.07 -0.04 2.39 2.37 3hiqB1 GLN 15 HE21 0.04 0.09 0.03 -0.04 6.97 7.09 3hiqB1 GLN 15 HE22 0.04 -0.01 0.03 -0.04 7.69 7.71 3hiqB1 TYR 16 H 0.18 0.46 -0.15 -0.55 8.29 8.23 3hiqB1 TYR 16 HA 0.14 0.04 0.45 -0.75 4.56 4.44 3hiqB1 TYR 16 HB2 0.24 -0.00 0.08 -0.04 3.06 3.34 3hiqB1 TYR 16 HB3 0.02 0.07 0.18 -0.04 2.98 3.20 3hiqB1 TYR 16 HD2 0.14 -0.01 0.00 -0.04 7.15 7.24 3hiqB1 TYR 16 HE2 0.16 0.03 -0.01 -0.04 6.85 7.00 3hiqB1 SER 17 H 0.03 0.64 0.04 -0.55 8.46 8.63 3hiqB1 SER 17 HA -0.20 0.03 0.39 -0.75 4.49 3.96 3hiqB1 SER 17 HB2 -0.04 0.02 0.10 -0.04 3.95 3.99 3hiqB1 SER 17 HB3 -0.06 -0.01 0.02 -0.04 3.93 3.84 3hiqB1 THR 18 H 0.01 0.51 -0.25 -0.55 8.28 8.01 3hiqB1 THR 18 HA -0.03 0.03 0.54 -0.75 4.39 4.17 3hiqB1 THR 18 HB 0.05 0.06 0.19 -0.04 4.32 4.58 3hiqB1 THR 18 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.12 3hiqB1 PHE 19 H 0.17 0.59 -0.02 -0.55 8.34 8.52 3hiqB1 PHE 19 HA -0.03 -0.01 0.44 -0.75 4.62 4.27 3hiqB1 PHE 19 HB2 0.06 0.02 0.19 -0.04 3.15 3.38 3hiqB1 PHE 19 HB3 -0.01 0.18 0.26 -0.04 3.06 3.45 3hiqB1 PHE 19 HD2 0.04 0.05 -0.11 -0.04 7.28 7.22 3hiqB1 PHE 19 HE2 0.12 0.00 -0.20 -0.04 7.38 7.26 3hiqB1 PHE 19 HZ 0.10 -0.04 -0.14 -0.04 7.32 7.20 3hiqB1 LEU 20 H -0.12 0.46 -0.15 -0.55 8.37 8.01 3hiqB1 LEU 20 HA -0.52 0.01 0.23 -0.75 4.35 3.32 3hiqB1 LEU 20 HB2 -0.24 0.06 0.07 -0.04 1.64 1.48 3hiqB1 LEU 20 HB3 -0.22 0.01 -0.03 -0.04 1.64 1.36 3hiqB1 LEU 20 HG -0.41 0.07 0.04 -0.04 1.64 1.31 3hiqB1 LEU 20 HD13 -0.41 0.01 -0.10 -0.04 0.93 0.38 3hiqB1 LEU 20 HD23 -0.05 0.03 -0.03 -0.04 0.89 0.80 3hiqB1 LYS 21 H -0.16 0.46 -0.25 -0.55 8.42 7.92 3hiqB1 LYS 21 HA -0.15 0.02 0.42 -0.75 4.32 3.86 3hiqB1 LYS 21 HB2 -0.09 0.01 0.14 -0.04 1.87 1.88 3hiqB1 LYS 21 HB3 -0.09 0.06 0.18 -0.04 1.79 1.89 3hiqB1 LYS 21 HG2 -0.08 -0.01 -0.12 -0.04 1.46 1.21 3hiqB1 LYS 21 HG3 -0.08 -0.02 0.10 -0.04 1.46 1.42 3hiqB1 LYS 21 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 3hiqB1 LYS 21 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 3hiqB1 LYS 21 HE2 -0.04 0.02 0.02 -0.04 2.99 2.95 3hiqB1 LYS 21 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.89 3hiqB1 GLN 22 H -0.25 0.56 -0.20 -0.55 8.47 8.03 3hiqB1 GLN 22 HA -0.27 0.03 0.57 -0.75 4.36 3.94 3hiqB1 GLN 22 HB2 -0.48 0.16 0.16 -0.04 2.15 1.95 3hiqB1 GLN 22 HB3 -0.97 -0.05 0.01 -0.04 2.02 0.97 3hiqB1 GLN 22 HG2 -0.12 -0.04 0.01 -0.04 2.40 2.21 3hiqB1 GLN 22 HG3 -0.10 0.19 0.05 -0.04 2.39 2.49 3hiqB1 GLN 22 HE21 0.22 -0.05 0.05 -0.04 6.97 7.14 3hiqB1 GLN 22 HE22 0.08 0.04 -0.00 -0.04 7.69 7.77 3hiqB1 LEU 23 H -0.50 0.44 -0.13 -0.55 8.37 7.64 3hiqB1 LEU 23 HA -0.32 0.00 0.45 -0.75 4.35 3.72 3hiqB1 LEU 23 HB2 -0.42 0.21 0.20 -0.04 1.64 1.59 3hiqB1 LEU 23 HB3 -0.23 -0.02 -0.05 -0.04 1.64 1.31 3hiqB1 LEU 23 HG -0.18 -0.05 -0.08 -0.04 1.64 1.30 3hiqB1 LEU 23 HD13 -0.38 0.01 -0.11 -0.04 0.93 0.41 3hiqB1 LEU 23 HD23 -0.62 -0.00 -0.11 -0.04 0.89 0.12 3hiqB1 ARG 24 H -0.21 0.50 -0.09 -0.55 8.46 8.11 3hiqB1 ARG 24 HA -0.09 0.01 0.27 -0.75 4.34 3.77 3hiqB1 ARG 24 HB2 -0.11 0.06 0.08 -0.04 1.90 1.89 3hiqB1 ARG 24 HB3 -0.08 -0.02 -0.06 -0.04 1.80 1.60 3hiqB1 ARG 24 HG2 -0.12 -0.04 -0.12 -0.04 1.67 1.35 3hiqB1 ARG 24 HG3 -0.16 0.17 0.05 -0.04 1.67 1.69 3hiqB1 ARG 24 HD2 -0.10 -0.07 -0.03 -0.04 3.22 2.98 3hiqB1 ARG 24 HD3 -0.10 0.13 -0.17 -0.04 3.22 3.05 3hiqB1 ASP 25 H -0.15 0.59 -0.17 -0.55 8.40 8.12 3hiqB1 ASP 25 HA -0.05 -0.00 0.33 -0.75 4.63 4.15 3hiqB1 ASP 25 HB2 -0.11 0.03 0.18 -0.04 2.71 2.76 3hiqB1 ASP 25 HB3 -0.05 -0.06 0.04 -0.04 2.70 2.60 3hiqB1 ASP 26 H -0.14 0.56 -0.32 -0.55 8.40 7.95 3hiqB1 ASP 26 HA 0.05 -0.02 0.48 -0.75 4.63 4.38 3hiqB1 ASP 26 HB2 0.01 0.05 0.13 -0.04 2.71 2.86 3hiqB1 ASP 26 HB3 0.02 0.11 0.10 -0.04 2.70 2.89 3hiqB1 ILE 27 H -0.03 0.33 -0.33 -0.55 8.25 7.67 3hiqB1 ILE 27 HA 0.01 0.24 0.74 -0.75 4.18 4.41 3hiqB1 ILE 27 HB 0.02 -0.03 0.14 -0.04 1.89 1.97 3hiqB1 ILE 27 HG12 -0.03 0.19 0.07 -0.04 1.49 1.68 3hiqB1 ILE 27 HG13 0.01 -0.09 -0.28 -0.04 1.21 0.82 3hiqB1 ILE 27 HG23 0.02 -0.00 -0.07 -0.04 0.93 0.83 3hiqB1 ILE 27 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.73 3hiqB1 LYS 28 H -0.02 0.28 -0.13 -0.55 8.42 7.98 3hiqB1 LYS 28 HA -0.02 -0.00 0.41 -0.75 4.32 3.95 3hiqB1 LYS 28 HB2 -0.04 -0.07 -0.05 -0.04 1.87 1.67 3hiqB1 LYS 28 HB3 -0.03 0.13 -0.02 -0.04 1.79 1.82 3hiqB1 LYS 28 HG2 -0.03 0.16 0.04 -0.04 1.46 1.58 3hiqB1 LYS 28 HG3 -0.04 -0.10 -0.43 -0.04 1.46 0.86 3hiqB1 LYS 28 HD2 -0.02 -0.03 -0.09 -0.04 1.69 1.51 3hiqB1 LYS 28 HD3 -0.03 -0.02 -0.16 -0.04 1.68 1.42 3hiqB1 LYS 28 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.97 3hiqB1 LYS 28 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3hiqB1 ASP 29 H -0.07 0.60 0.25 -0.55 8.40 8.64 3hiqB1 ASP 29 HA -0.05 0.20 0.80 -0.75 4.63 4.83 3hiqB1 ASP 29 HB2 -0.06 -0.03 0.14 -0.04 2.71 2.72 3hiqB1 ASP 29 HB3 -0.10 0.07 0.16 -0.04 2.70 2.79 3hiqB1 PRO 30 HA -0.05 0.10 0.18 -0.51 4.44 4.16 3hiqB1 PRO 30 HB2 -0.01 -0.00 -0.01 -0.04 2.28 2.21 3hiqB1 PRO 30 HB3 -0.01 0.06 0.06 -0.04 2.02 2.08 3hiqB1 PRO 30 HG2 -0.02 -0.02 -0.00 -0.04 2.03 1.94 3hiqB1 PRO 30 HG3 -0.02 0.06 0.05 -0.04 2.03 2.09 3hiqB1 PRO 30 HD2 -0.04 0.03 0.17 -0.04 3.68 3.80 3hiqB1 PRO 30 HD3 -0.03 0.39 0.15 -0.04 3.65 4.12 3hiqB1 ASN 31 H -0.09 0.05 -0.44 -0.55 8.53 7.51 3hiqB1 ASN 31 HA -0.04 0.22 0.87 -0.75 4.76 5.06 3hiqB1 ASN 31 HB2 -0.05 -0.01 -0.02 -0.04 2.88 2.76 3hiqB1 ASN 31 HB3 -0.03 -0.02 0.12 -0.04 2.79 2.82 3hiqB1 ASN 31 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.90 3hiqB1 ASN 31 HD22 0.01 0.05 -0.01 -0.04 7.74 7.75 3hiqB1 LEU 32 H -0.32 0.50 -0.16 -0.55 8.37 7.85 3hiqB1 LEU 32 HA -0.19 0.11 0.68 -0.75 4.35 4.19 3hiqB1 LEU 32 HB2 -0.14 -0.08 -0.05 -0.04 1.64 1.34 3hiqB1 LEU 32 HB3 -0.23 0.14 0.13 -0.04 1.64 1.64 3hiqB1 LEU 32 HG -0.32 0.00 -0.28 -0.04 1.64 1.00 3hiqB1 LEU 32 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.85 3hiqB1 LEU 32 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.64 3hiqB1 HIS 33 H -0.07 0.19 0.20 -0.55 8.41 8.18 3hiqB1 HIS 33 HA -0.07 0.24 0.71 -0.75 4.63 4.75 3hiqB1 HIS 33 HB2 0.02 -0.12 -0.04 -0.04 3.26 3.08 3hiqB1 HIS 33 HB3 0.04 0.23 0.02 -0.04 3.20 3.44 3hiqB1 HIS 33 HD2 -0.00 -0.05 -0.24 -0.04 6.97 6.64 3hiqB1 HIS 33 HE1 -0.01 -0.02 -0.20 -0.04 7.75 7.48 3hiqB1 TYR 34 H 0.19 0.23 0.06 -0.55 8.29 8.22 3hiqB1 TYR 34 HA -0.05 0.19 0.87 -0.75 4.56 4.82 3hiqB1 TYR 34 HB2 -0.35 -0.02 -0.01 -0.04 3.06 2.64 3hiqB1 TYR 34 HB3 -0.34 0.04 -0.43 -0.04 2.98 2.21 3hiqB1 TYR 34 HD2 -0.45 0.06 -0.07 -0.04 7.15 6.65 3hiqB1 TYR 34 HE2 -0.11 0.14 -0.01 -0.04 6.85 6.83 3hiqB1 GLY 35 H 0.04 0.28 0.20 -0.55 8.43 8.40 3hiqB1 GLY 35 HA2 -0.02 0.38 0.31 -0.51 4.01 4.17 3hiqB1 GLY 35 HA3 -0.03 0.03 0.19 -0.51 4.01 3.69 3hiqB1 GLY 36 H 0.06 0.16 -0.46 -0.55 8.43 7.65 3hiqB1 GLY 36 HA2 0.02 0.07 0.24 -0.51 4.01 3.83 3hiqB1 GLY 36 HA3 0.00 -0.04 0.53 -0.51 4.01 4.00 3hiqB1 THR 37 H 0.07 0.52 -0.24 -0.55 8.28 8.09 3hiqB1 THR 37 HA 0.01 0.16 0.74 -0.75 4.39 4.54 3hiqB1 THR 37 HB 0.09 -0.14 0.12 -0.04 4.32 4.35 3hiqB1 THR 37 HG23 0.06 0.00 -0.09 -0.04 1.22 1.14 3hiqB1 ASN 38 H -0.01 0.08 0.12 -0.55 8.53 8.17 3hiqB1 ASN 38 HA -0.46 0.25 0.67 -0.75 4.76 4.46 3hiqB1 ASN 38 HB2 -0.17 0.04 0.09 -0.04 2.88 2.81 3hiqB1 ASN 38 HB3 -0.12 -0.01 -0.02 -0.04 2.79 2.60 3hiqB1 ASN 38 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.93 3hiqB1 ASN 38 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 3hiqB1 LEU 39 H 0.10 -0.10 -0.17 -0.55 8.37 7.65 3hiqB1 LEU 39 HA 0.04 0.12 0.30 -0.75 4.35 4.06 3hiqB1 LEU 39 HB2 0.15 -0.10 -0.03 -0.04 1.64 1.62 3hiqB1 LEU 39 HB3 -0.09 0.20 -0.04 -0.04 1.64 1.66 3hiqB1 LEU 39 HG 0.04 -0.22 0.03 -0.04 1.64 1.45 3hiqB1 LEU 39 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 3hiqB1 LEU 39 HD23 -0.02 0.07 -0.01 -0.04 0.89 0.88 3hiqB1 PRO 40 HA 0.02 0.17 0.51 -0.51 4.44 4.64 3hiqB1 PRO 40 HB2 -0.02 -0.04 -0.03 -0.04 2.28 2.14 3hiqB1 PRO 40 HB3 -0.01 0.04 0.06 -0.04 2.02 2.06 3hiqB1 PRO 40 HG2 -0.05 0.37 0.23 -0.04 2.03 2.54 3hiqB1 PRO 40 HG3 -0.02 -0.02 0.09 -0.04 2.03 2.04 3hiqB1 PRO 40 HD2 -0.04 0.12 0.22 -0.04 3.68 3.95 3hiqB1 PRO 40 HD3 0.01 0.11 0.19 -0.04 3.65 3.92 3hiqB1 VAL 41 H -0.09 0.35 0.22 -0.55 8.24 8.17 3hiqB1 VAL 41 HA 0.02 0.02 0.76 -0.75 4.13 4.18 3hiqB1 VAL 41 HB -0.31 0.04 -0.01 -0.04 2.12 1.81 3hiqB1 VAL 41 HG13 -0.55 0.03 -0.16 -0.04 0.97 0.25 3hiqB1 VAL 41 HG23 -0.25 0.02 -0.28 -0.04 0.95 0.40 3hiqB1 ILE 42 H 0.04 0.54 0.10 -0.55 8.25 8.37 3hiqB1 ILE 42 HA 0.00 0.15 0.44 -0.75 4.18 4.02 3hiqB1 ILE 42 HB 0.05 -0.23 0.17 -0.04 1.89 1.84 3hiqB1 ILE 42 HG12 0.09 0.07 -0.09 -0.04 1.49 1.52 3hiqB1 ILE 42 HG13 0.13 -0.05 -0.11 -0.04 1.21 1.14 3hiqB1 ILE 42 HG23 0.04 0.10 0.00 -0.04 0.93 1.03 3hiqB1 ILE 42 HD13 0.33 -0.02 -0.17 -0.04 0.88 0.98 3hiqB1 LYS 43 H -0.01 0.71 0.31 -0.55 8.42 8.88 3hiqB1 LYS 43 HA -0.04 -0.02 0.47 -0.75 4.32 3.97 3hiqB1 LYS 43 HB2 -0.03 -0.03 -0.12 -0.04 1.87 1.65 3hiqB1 LYS 43 HB3 -0.02 0.14 0.00 -0.04 1.79 1.87 3hiqB1 LYS 43 HG2 -0.02 0.37 -0.31 -0.04 1.46 1.46 3hiqB1 LYS 43 HG3 -0.03 -0.15 -0.02 -0.04 1.46 1.22 3hiqB1 LYS 43 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.55 3hiqB1 LYS 43 HD3 -0.02 -0.12 0.01 -0.04 1.68 1.52 3hiqB1 LYS 43 HE2 -0.01 0.08 -0.07 -0.04 2.99 2.94 3hiqB1 LYS 43 HE3 -0.01 0.09 -0.03 -0.04 2.99 2.99 3hiqB1 ARG 44 H -0.02 0.19 0.10 -0.55 8.46 8.18 3hiqB1 ARG 44 HA -0.01 -0.06 0.43 -0.75 4.34 3.94 3hiqB1 ARG 44 HB2 -0.01 0.03 -0.04 -0.04 1.90 1.84 3hiqB1 ARG 44 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.79 3hiqB1 ARG 44 HG2 -0.01 0.07 -0.39 -0.04 1.67 1.30 3hiqB1 ARG 44 HG3 -0.01 -0.06 -0.03 -0.04 1.67 1.52 3hiqB1 ARG 44 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 3hiqB1 ARG 44 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.10 3hiqB1 PRO 45 HA -0.02 0.00 0.35 -0.51 4.44 4.27 3hiqB1 PRO 45 HB2 -0.02 0.05 0.03 -0.04 2.28 2.29 3hiqB1 PRO 45 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.04 3hiqB1 PRO 45 HG2 -0.01 0.16 0.03 -0.04 2.03 2.16 3hiqB1 PRO 45 HG3 -0.01 -0.01 0.09 -0.04 2.03 2.06 3hiqB1 PRO 45 HD2 -0.01 0.12 0.19 -0.04 3.68 3.93 3hiqB1 PRO 45 HD3 -0.01 0.06 0.32 -0.04 3.65 3.98 3hiqB1 VAL 46 H -0.02 0.01 0.13 -0.55 8.24 7.80 3hiqB1 VAL 46 HA -0.01 0.20 0.50 -0.75 4.13 4.07 3hiqB1 VAL 46 HB -0.01 0.06 0.10 -0.04 2.12 2.23 3hiqB1 VAL 46 HG13 -0.03 -0.07 -0.17 -0.04 0.97 0.66 3hiqB1 VAL 46 HG23 0.00 0.05 0.01 -0.04 0.95 0.97 3hiqB1 GLY 47 H -0.02 -0.11 -0.15 -0.55 8.43 7.59 3hiqB1 GLY 47 HA2 -0.01 0.44 0.46 -0.51 4.01 4.38 3hiqB1 GLY 47 HA3 -0.03 -0.11 0.00 -0.51 4.01 3.36 3hiqB1 PRO 48 HA -0.02 -0.10 0.16 -0.51 4.44 3.96 3hiqB1 PRO 48 HB2 -0.00 0.11 -0.01 -0.04 2.28 2.33 3hiqB1 PRO 48 HB3 -0.00 -0.07 0.10 -0.04 2.02 2.01 3hiqB1 PRO 48 HG2 -0.01 0.04 0.07 -0.04 2.03 2.10 3hiqB1 PRO 48 HG3 -0.01 -0.05 0.04 -0.04 2.03 1.97 3hiqB1 PRO 48 HD2 -0.01 0.12 0.32 -0.04 3.68 4.07 3hiqB1 PRO 48 HD3 -0.01 0.10 0.10 -0.04 3.65 3.80 3hiqB1 PRO 49 HA 0.00 -0.02 0.39 -0.51 4.44 4.30 3hiqB1 PRO 49 HB2 0.03 -0.02 0.14 -0.04 2.28 2.39 3hiqB1 PRO 49 HB3 0.01 0.07 0.15 -0.04 2.02 2.20 3hiqB1 PRO 49 HG2 0.02 0.08 -0.00 -0.04 2.03 2.08 3hiqB1 PRO 49 HG3 0.01 0.03 0.13 -0.04 2.03 2.16 3hiqB1 PRO 49 HD2 0.00 0.20 0.18 -0.04 3.68 4.03 3hiqB1 PRO 49 HD3 0.00 0.14 0.37 -0.04 3.65 4.12 3hiqB1 LYS 50 H 0.00 0.10 0.18 -0.55 8.42 8.16 3hiqB1 LYS 50 HA -0.15 0.17 0.62 -0.75 4.32 4.21 3hiqB1 LYS 50 HB2 -0.11 0.02 0.08 -0.04 1.87 1.82 3hiqB1 LYS 50 HB3 -0.13 -0.02 0.13 -0.04 1.79 1.73 3hiqB1 LYS 50 HG2 -1.00 -0.02 -0.02 -0.04 1.46 0.37 3hiqB1 LYS 50 HG3 -0.30 -0.03 0.14 -0.04 1.46 1.23 3hiqB1 LYS 50 HD2 -0.09 0.02 0.03 -0.04 1.69 1.61 3hiqB1 LYS 50 HD3 -0.06 -0.02 0.03 -0.04 1.68 1.59 3hiqB1 LYS 50 HE2 -0.26 -0.04 0.03 -0.04 2.99 2.68 3hiqB1 LYS 50 HE3 -0.11 -0.02 0.04 -0.04 2.99 2.86 3hiqB1 PHE 51 H 0.09 0.09 0.01 -0.55 8.34 7.97 3hiqB1 PHE 51 HA 0.03 0.23 1.05 -0.75 4.62 5.17 3hiqB1 PHE 51 HB2 -0.06 -0.05 -0.01 -0.04 3.15 2.99 3hiqB1 PHE 51 HB3 -0.05 0.09 -0.02 -0.04 3.06 3.04 3hiqB1 PHE 51 HD2 0.00 -0.01 -0.32 -0.04 7.28 6.91 3hiqB1 PHE 51 HE2 0.13 -0.02 -0.07 -0.04 7.38 7.37 3hiqB1 PHE 51 HZ 0.32 0.16 -0.07 -0.04 7.32 7.68 3hiqB1 LEU 52 H 0.17 0.55 0.32 -0.55 8.37 8.87 3hiqB1 LEU 52 HA 0.05 0.13 0.74 -0.75 4.35 4.52 3hiqB1 LEU 52 HB2 0.08 0.11 0.10 -0.04 1.64 1.90 3hiqB1 LEU 52 HB3 0.09 0.04 0.02 -0.04 1.64 1.75 3hiqB1 LEU 52 HG 0.13 -0.04 -0.04 -0.04 1.64 1.65 3hiqB1 LEU 52 HD13 0.22 -0.02 -0.35 -0.04 0.93 0.74 3hiqB1 LEU 52 HD23 0.18 0.02 -0.11 -0.04 0.89 0.94 3hiqB1 ARG 53 H 0.02 0.85 0.36 -0.55 8.46 9.15 3hiqB1 ARG 53 HA 0.10 0.25 1.18 -0.75 4.34 5.11 3hiqB1 ARG 53 HB2 -0.02 -0.03 0.06 -0.04 1.90 1.86 3hiqB1 ARG 53 HB3 0.02 0.06 0.12 -0.04 1.80 1.96 3hiqB1 ARG 53 HG2 0.12 -0.12 -0.41 -0.04 1.67 1.22 3hiqB1 ARG 53 HG3 0.26 0.03 0.00 -0.04 1.67 1.92 3hiqB1 ARG 53 HD2 0.21 0.26 0.01 -0.04 3.22 3.66 3hiqB1 ARG 53 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.20 3hiqB1 VAL 54 H 0.21 0.49 0.34 -0.55 8.24 8.72 3hiqB1 VAL 54 HA 0.26 0.41 1.19 -0.75 4.13 5.24 3hiqB1 VAL 54 HB 0.25 -0.10 0.09 -0.04 2.12 2.32 3hiqB1 VAL 54 HG13 0.28 -0.01 -0.25 -0.04 0.97 0.96 3hiqB1 VAL 54 HG23 0.36 0.00 -0.18 -0.04 0.95 1.09 3hiqB1 ASN 55 H 0.17 0.66 0.38 -0.55 8.53 9.19 3hiqB1 ASN 55 HA 0.10 0.19 1.03 -0.75 4.76 5.33 3hiqB1 ASN 55 HB2 0.08 -0.05 0.08 -0.04 2.88 2.95 3hiqB1 ASN 55 HB3 0.06 -0.02 -0.11 -0.04 2.79 2.68 3hiqB1 ASN 55 HD21 0.04 0.04 -0.11 -0.04 7.03 6.96 3hiqB1 ASN 55 HD22 0.05 -0.04 -0.12 -0.04 7.74 7.59 3hiqB1 LEU 56 H 0.09 0.85 0.35 -0.55 8.37 9.10 3hiqB1 LEU 56 HA -0.01 0.19 1.01 -0.75 4.35 4.79 3hiqB1 LEU 56 HB2 0.11 0.05 0.29 -0.04 1.64 2.05 3hiqB1 LEU 56 HB3 0.07 -0.03 0.04 -0.04 1.64 1.68 3hiqB1 LEU 56 HG 0.12 -0.00 -0.19 -0.04 1.64 1.53 3hiqB1 LEU 56 HD13 0.23 -0.01 -0.10 -0.04 0.93 1.01 3hiqB1 LEU 56 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 3hiqB1 LYS 57 H -0.00 0.66 0.29 -0.55 8.42 8.81 3hiqB1 LYS 57 HA 0.03 0.15 0.58 -0.75 4.32 4.32 3hiqB1 LYS 57 HB2 0.02 -0.12 0.09 -0.04 1.87 1.82 3hiqB1 LYS 57 HB3 0.02 0.06 -0.08 -0.04 1.79 1.75 3hiqB1 LYS 57 HG2 0.04 -0.02 -0.34 -0.04 1.46 1.09 3hiqB1 LYS 57 HG3 0.03 0.04 -0.22 -0.04 1.46 1.27 3hiqB1 LYS 57 HD2 0.03 0.03 -0.12 -0.04 1.69 1.59 3hiqB1 LYS 57 HD3 0.04 0.02 -0.13 -0.04 1.68 1.57 3hiqB1 LYS 57 HE2 0.03 -0.06 -0.13 -0.04 2.99 2.79 3hiqB1 LYS 57 HE3 0.03 0.03 -0.09 -0.04 2.99 2.92 3hiqB1 ALA 58 H 0.01 0.56 0.29 -0.55 8.40 8.71 3hiqB1 ALA 58 HA 0.00 0.08 0.77 -0.75 4.34 4.43 3hiqB1 ALA 58 HB3 -0.01 0.04 0.08 -0.04 1.41 1.49 3hiqB1 SER 59 H -0.00 0.15 0.10 -0.55 8.46 8.17 3hiqB1 SER 59 HA 0.00 0.07 0.38 -0.75 4.49 4.18 3hiqB1 SER 59 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.02 3hiqB1 SER 59 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95 3hiqB1 THR 60 H -0.01 -0.04 -0.44 -0.55 8.28 7.24 3hiqB1 THR 60 HA -0.01 0.11 0.50 -0.75 4.39 4.23 3hiqB1 THR 60 HB -0.02 -0.05 0.02 -0.04 4.32 4.23 3hiqB1 THR 60 HG23 -0.03 0.03 -0.20 -0.04 1.22 0.98 3hiqB1 GLY 61 H 0.00 0.26 -0.03 -0.55 8.43 8.12 3hiqB1 GLY 61 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 3hiqB1 GLY 61 HA3 0.00 0.11 0.39 -0.51 4.01 4.01 3hiqB1 THR 62 H 0.08 0.18 0.15 -0.55 8.28 8.15 3hiqB1 THR 62 HA 0.04 0.33 1.02 -0.75 4.39 5.03 3hiqB1 THR 62 HB 0.08 -0.02 0.07 -0.04 4.32 4.41 3hiqB1 THR 62 HG23 0.06 -0.01 -0.29 -0.04 1.22 0.94 3hiqB1 VAL 63 H 0.06 0.45 0.38 -0.55 8.24 8.58 3hiqB1 VAL 63 HA 0.10 0.32 1.03 -0.75 4.13 4.82 3hiqB1 VAL 63 HB 0.08 -0.06 0.18 -0.04 2.12 2.28 3hiqB1 VAL 63 HG13 0.16 0.03 0.01 -0.04 0.97 1.14 3hiqB1 VAL 63 HG23 -0.08 -0.00 -0.06 -0.04 0.95 0.76 3hiqB1 SER 64 H 0.03 0.48 0.40 -0.55 8.46 8.82 3hiqB1 SER 64 HA 0.14 0.28 1.25 -0.75 4.49 5.40 3hiqB1 SER 64 HB2 -0.09 -0.08 0.01 -0.04 3.95 3.75 3hiqB1 SER 64 HB3 0.20 0.10 0.12 -0.04 3.93 4.32 3hiqB1 LEU 65 H 0.24 0.53 0.45 -0.55 8.37 9.04 3hiqB1 LEU 65 HA 0.27 0.27 1.14 -0.75 4.35 5.28 3hiqB1 LEU 65 HB2 0.20 -0.08 0.01 -0.04 1.64 1.74 3hiqB1 LEU 65 HB3 0.17 0.03 0.05 -0.04 1.64 1.85 3hiqB1 LEU 65 HG 0.19 0.00 -0.20 -0.04 1.64 1.59 3hiqB1 LEU 65 HD13 0.13 -0.01 -0.11 -0.04 0.93 0.90 3hiqB1 LEU 65 HD23 0.18 0.07 -0.19 -0.04 0.89 0.91 3hiqB1 ALA 66 H 0.21 0.53 0.34 -0.55 8.40 8.93 3hiqB1 ALA 66 HA -0.01 0.31 0.94 -0.75 4.34 4.82 3hiqB1 ALA 66 HB3 -0.33 -0.03 0.02 -0.04 1.41 1.02 3hiqB1 VAL 67 H 0.17 0.70 0.28 -0.55 8.24 8.83 3hiqB1 VAL 67 HA 0.17 0.14 0.83 -0.75 4.13 4.52 3hiqB1 VAL 67 HB 0.15 0.04 -0.03 -0.04 2.12 2.24 3hiqB1 VAL 67 HG13 0.10 0.03 -0.36 -0.04 0.97 0.70 3hiqB1 VAL 67 HG23 0.15 -0.02 -0.31 -0.04 0.95 0.73 3hiqB1 GLN 68 H 0.26 0.87 0.18 -0.55 8.47 9.24 3hiqB1 GLN 68 HA -0.10 0.18 0.76 -0.75 4.36 4.45 3hiqB1 GLN 68 HB2 0.43 0.05 0.09 -0.04 2.15 2.67 3hiqB1 GLN 68 HB3 0.24 -0.18 0.16 -0.04 2.02 2.20 3hiqB1 GLN 68 HG2 0.00 -0.25 -0.11 -0.04 2.40 2.00 3hiqB1 GLN 68 HG3 -0.31 0.17 0.14 -0.04 2.39 2.34 3hiqB1 GLN 68 HE21 -0.02 0.04 -0.00 -0.04 6.97 6.94 3hiqB1 GLN 68 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.57 3hiqB1 ARG 69 H -0.14 0.68 0.36 -0.55 8.46 8.81 3hiqB1 ARG 69 HA 0.04 0.11 0.21 -0.75 4.34 3.94 3hiqB1 ARG 69 HB2 -0.04 0.03 0.02 -0.04 1.90 1.86 3hiqB1 ARG 69 HB3 0.01 0.12 -0.02 -0.04 1.80 1.86 3hiqB1 ARG 69 HG2 0.05 -0.00 -0.18 -0.04 1.67 1.50 3hiqB1 ARG 69 HG3 0.02 -0.12 -0.22 -0.04 1.67 1.31 3hiqB1 ARG 69 HD2 0.05 -0.03 -0.50 -0.04 3.22 2.69 3hiqB1 ARG 69 HD3 -0.00 0.21 -0.36 -0.04 3.22 3.03 3hiqB1 SER 70 H -0.03 0.06 -0.01 -0.55 8.46 7.92 3hiqB1 SER 70 HA 0.03 0.23 0.42 -0.75 4.49 4.42 3hiqB1 SER 70 HB2 0.01 0.04 0.12 -0.04 3.95 4.08 3hiqB1 SER 70 HB3 -0.02 -0.03 0.14 -0.04 3.93 3.98 3hiqB1 ASN 71 H 0.12 -0.01 -0.41 -0.55 8.53 7.68 3hiqB1 ASN 71 HA 0.51 0.22 0.72 -0.75 4.76 5.46 3hiqB1 ASN 71 HB2 0.44 -0.01 0.10 -0.04 2.88 3.37 3hiqB1 ASN 71 HB3 0.18 0.08 -0.27 -0.04 2.79 2.74 3hiqB1 ASN 71 HD21 0.14 -0.02 -0.04 -0.04 7.03 7.07 3hiqB1 ASN 71 HD22 0.13 0.04 -0.05 -0.04 7.74 7.82 3hiqB1 LEU 72 H 0.12 0.46 0.06 -0.55 8.37 8.46 3hiqB1 LEU 72 HA 0.06 0.11 0.25 -0.75 4.35 4.02 3hiqB1 LEU 72 HB2 -0.17 0.23 -0.36 -0.04 1.64 1.30 3hiqB1 LEU 72 HB3 -0.09 -0.06 0.16 -0.04 1.64 1.60 3hiqB1 LEU 72 HG 0.04 0.02 -0.31 -0.04 1.64 1.35 3hiqB1 LEU 72 HD13 -0.24 0.01 -0.20 -0.04 0.93 0.46 3hiqB1 LEU 72 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.71 3hiqB1 ALA 73 H 0.20 -0.03 -0.39 -0.55 8.40 7.63 3hiqB1 ALA 73 HA 0.15 0.12 0.66 -0.75 4.34 4.51 3hiqB1 ALA 73 HB3 0.35 0.01 0.00 -0.04 1.41 1.74 3hiqB1 VAL 74 H 0.15 0.15 0.26 -0.55 8.24 8.25 3hiqB1 VAL 74 HA 0.11 0.17 0.82 -0.75 4.13 4.48 3hiqB1 VAL 74 HB 0.24 -0.04 0.16 -0.04 2.12 2.44 3hiqB1 VAL 74 HG13 0.09 -0.01 -0.06 -0.04 0.97 0.95 3hiqB1 VAL 74 HG23 0.11 0.01 0.07 -0.04 0.95 1.10 3hiqB1 ALA 75 H -0.09 0.72 0.39 -0.55 8.40 8.87 3hiqB1 ALA 75 HA -0.92 0.13 0.87 -0.75 4.34 3.66 3hiqB1 ALA 75 HB3 -0.73 -0.01 -0.05 -0.04 1.41 0.57 3hiqB1 ALA 76 H -0.08 0.30 0.34 -0.55 8.40 8.41 3hiqB1 ALA 76 HA -0.20 0.16 0.92 -0.75 4.34 4.47 3hiqB1 ALA 76 HB3 0.06 0.01 -0.17 -0.04 1.41 1.27 3hiqB1 TYR 77 H 0.07 0.53 0.43 -0.55 8.29 8.77 3hiqB1 TYR 77 HA 0.06 0.24 0.99 -0.75 4.56 5.10 3hiqB1 TYR 77 HB2 0.18 0.14 0.20 -0.04 3.06 3.53 3hiqB1 TYR 77 HB3 0.07 -0.08 -0.09 -0.04 2.98 2.84 3hiqB1 TYR 77 HD2 0.04 0.02 -0.09 -0.04 7.15 7.07 3hiqB1 TYR 77 HE2 -0.15 0.00 -0.10 -0.04 6.85 6.57 3hiqB1 LEU 78 H -0.03 0.56 0.38 -0.55 8.37 8.75 3hiqB1 LEU 78 HA -0.43 0.32 1.09 -0.75 4.35 4.57 3hiqB1 LEU 78 HB2 -1.87 0.00 -0.18 -0.04 1.64 -0.44 3hiqB1 LEU 78 HB3 -0.63 -0.12 0.09 -0.04 1.64 0.94 3hiqB1 LEU 78 HG -0.19 0.04 -0.25 -0.04 1.64 1.20 3hiqB1 LEU 78 HD13 -0.47 0.02 -0.25 -0.04 0.93 0.20 3hiqB1 LEU 78 HD23 -0.48 -0.01 -0.13 -0.04 0.89 0.24 3hiqB1 ALA 79 H -0.01 0.56 0.36 -0.55 8.40 8.76 3hiqB1 ALA 79 HA 0.17 0.09 0.71 -0.75 4.34 4.56 3hiqB1 ALA 79 HB3 0.15 0.04 -0.01 -0.04 1.41 1.55 3hiqB1 LYS 80 H -0.09 0.12 0.19 -0.55 8.42 8.10 3hiqB1 LYS 80 HA -0.33 0.21 0.54 -0.75 4.32 3.98 3hiqB1 LYS 80 HB2 -0.27 -0.00 0.12 -0.04 1.87 1.68 3hiqB1 LYS 80 HB3 -0.31 -0.01 0.03 -0.04 1.79 1.46 3hiqB1 LYS 80 HG2 -2.00 -0.02 -0.18 -0.04 1.46 -0.78 3hiqB1 LYS 80 HG3 -0.95 0.02 0.00 -0.04 1.46 0.49 3hiqB1 LYS 80 HD2 -0.46 -0.13 -0.18 -0.04 1.69 0.88 3hiqB1 LYS 80 HD3 -0.71 0.04 -0.09 -0.04 1.68 0.88 3hiqB1 LYS 80 HE2 -0.24 0.03 0.01 -0.04 2.99 2.75 3hiqB1 LYS 80 HE3 -0.19 0.02 0.01 -0.04 2.99 2.79 3hiqB1 ASN 81 H -0.12 0.17 0.19 -0.55 8.53 8.23 3hiqB1 ASN 81 HA -0.02 0.55 0.74 -0.75 4.76 5.27 3hiqB1 ASN 81 HB2 0.00 -0.21 0.14 -0.04 2.88 2.78 3hiqB1 ASN 81 HB3 0.02 0.14 0.06 -0.04 2.79 2.98 3hiqB1 ASN 81 HD21 -0.03 0.04 -0.05 -0.04 7.03 6.95 3hiqB1 ASN 81 HD22 -0.00 0.05 -0.01 -0.04 7.74 7.73 3hiqB1 ASN 82 H -0.02 0.16 -0.12 -0.55 8.53 8.00 3hiqB1 ASN 82 HA -0.04 0.32 0.11 -0.75 4.76 4.40 3hiqB1 ASN 82 HB2 -0.02 -0.09 0.03 -0.04 2.88 2.76 3hiqB1 ASN 82 HB3 -0.02 0.04 -0.03 -0.04 2.79 2.74 3hiqB1 ASN 82 HD21 -0.02 0.03 0.05 -0.04 7.03 7.05 3hiqB1 ASN 82 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 3hiqB1 ASN 83 H -0.05 -0.09 -0.65 -0.55 8.53 7.20 3hiqB1 ASN 83 HA -0.04 0.25 0.75 -0.75 4.76 4.97 3hiqB1 ASN 83 HB2 -0.03 -0.09 -0.05 -0.04 2.88 2.66 3hiqB1 ASN 83 HB3 -0.04 0.07 -0.03 -0.04 2.79 2.75 3hiqB1 ASN 83 HD21 -0.02 -0.01 -0.00 -0.04 7.03 6.96 3hiqB1 ASN 83 HD22 -0.03 0.05 0.08 -0.04 7.74 7.80 3hiqB1 LYS 84 H -0.09 0.37 -0.28 -0.55 8.42 7.87 3hiqB1 LYS 84 HA -0.17 0.03 0.29 -0.75 4.32 3.72 3hiqB1 LYS 84 HB2 -0.07 0.16 0.37 -0.04 1.87 2.29 3hiqB1 LYS 84 HB3 -0.09 -0.04 0.14 -0.04 1.79 1.76 3hiqB1 LYS 84 HG2 -0.05 -0.05 -0.89 -0.04 1.46 0.43 3hiqB1 LYS 84 HG3 -0.05 -0.02 -0.13 -0.04 1.46 1.22 3hiqB1 LYS 84 HD2 -0.07 0.05 -0.21 -0.04 1.69 1.42 3hiqB1 LYS 84 HD3 -0.05 0.01 -0.08 -0.04 1.68 1.52 3hiqB1 LYS 84 HE2 -0.07 -0.02 0.00 -0.04 2.99 2.86 3hiqB1 LYS 84 HE3 -0.12 -0.04 0.06 -0.04 2.99 2.84 3hiqB1 GLN 85 H -0.14 -0.10 -0.08 -0.55 8.47 7.59 3hiqB1 GLN 85 HA -0.11 0.21 0.68 -0.75 4.36 4.38 3hiqB1 GLN 85 HB2 -0.05 -0.16 -0.08 -0.04 2.15 1.82 3hiqB1 GLN 85 HB3 -0.03 0.14 -0.02 -0.04 2.02 2.06 3hiqB1 GLN 85 HG2 -0.04 0.28 0.13 -0.04 2.40 2.73 3hiqB1 GLN 85 HG3 -0.04 0.04 -0.36 -0.04 2.39 1.99 3hiqB1 GLN 85 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 3hiqB1 GLN 85 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.61 3hiqB1 PHE 86 H 0.04 0.19 0.11 -0.55 8.34 8.14 3hiqB1 PHE 86 HA -0.08 0.11 0.43 -0.75 4.62 4.32 3hiqB1 PHE 86 HB2 -0.06 0.14 0.13 -0.04 3.15 3.32 3hiqB1 PHE 86 HB3 -0.11 0.00 -0.22 -0.04 3.06 2.70 3hiqB1 PHE 86 HD2 -0.07 0.04 -0.14 -0.04 7.28 7.06 3hiqB1 PHE 86 HE2 -0.04 0.05 -0.04 -0.04 7.38 7.31 3hiqB1 PHE 86 HZ -0.02 -0.00 -0.01 -0.04 7.32 7.24 3hiqB1 ARG 87 H -0.00 0.57 0.39 -0.55 8.46 8.87 3hiqB1 ARG 87 HA -0.18 0.23 0.65 -0.75 4.34 4.29 3hiqB1 ARG 87 HB2 -0.17 0.02 0.00 -0.04 1.90 1.71 3hiqB1 ARG 87 HB3 -0.24 -0.05 0.09 -0.04 1.80 1.56 3hiqB1 ARG 87 HG2 -1.69 -0.11 -0.20 -0.04 1.67 -0.37 3hiqB1 ARG 87 HG3 -0.55 0.25 0.05 -0.04 1.67 1.37 3hiqB1 ARG 87 HD2 -0.11 -0.09 -0.04 -0.04 3.22 2.94 3hiqB1 ARG 87 HD3 -0.24 -0.07 -0.09 -0.04 3.22 2.78 3hiqB1 ALA 88 H -0.28 0.68 0.35 -0.55 8.40 8.60 3hiqB1 ALA 88 HA -0.43 0.33 1.16 -0.75 4.34 4.65 3hiqB1 ALA 88 HB3 -0.03 -0.02 0.03 -0.04 1.41 1.34 3hiqB1 TYR 89 H -0.21 0.54 0.37 -0.55 8.29 8.44 3hiqB1 TYR 89 HA -0.16 0.25 1.01 -0.75 4.56 4.91 3hiqB1 TYR 89 HB2 -0.33 -0.09 0.10 -0.04 3.06 2.70 3hiqB1 TYR 89 HB3 -0.16 0.00 0.02 -0.04 2.98 2.80 3hiqB1 TYR 89 HD2 -0.76 0.03 -0.10 -0.04 7.15 6.27 3hiqB1 TYR 89 HE2 -0.17 0.03 -0.07 -0.04 6.85 6.60 3hiqB1 TYR 90 H -0.36 0.54 0.29 -0.55 8.29 8.21 3hiqB1 TYR 90 HA -0.25 0.21 1.28 -0.75 4.56 5.06 3hiqB1 TYR 90 HB2 -0.08 0.09 0.03 -0.04 3.06 3.06 3hiqB1 TYR 90 HB3 -0.09 -0.07 -0.18 -0.04 2.98 2.60 3hiqB1 TYR 90 HD2 0.03 0.10 -0.22 -0.04 7.15 7.01 3hiqB1 TYR 90 HE2 0.02 -0.00 -0.20 -0.04 6.85 6.63 3hiqB1 PHE 91 H -0.21 0.55 0.29 -0.55 8.34 8.41 3hiqB1 PHE 91 HA -0.10 0.10 0.43 -0.75 4.62 4.29 3hiqB1 PHE 91 HB2 0.24 -0.03 0.15 -0.04 3.15 3.46 3hiqB1 PHE 91 HB3 0.13 -0.13 0.04 -0.04 3.06 3.05 3hiqB1 PHE 91 HD2 -0.11 0.07 -0.03 -0.04 7.28 7.17 3hiqB1 PHE 91 HE2 0.04 0.04 -0.14 -0.04 7.38 7.27 3hiqB1 PHE 91 HZ 0.03 -0.01 -0.10 -0.04 7.32 7.19 3hiqB1 LYS 92 H 0.08 0.57 0.18 -0.55 8.42 8.70 3hiqB1 LYS 92 HA 0.08 0.03 0.57 -0.75 4.32 4.24 3hiqB1 LYS 92 HB2 0.03 0.36 -0.17 -0.04 1.87 2.05 3hiqB1 LYS 92 HB3 0.10 -0.22 -0.35 -0.04 1.79 1.27 3hiqB1 LYS 92 HG2 0.08 -0.08 -0.22 -0.04 1.46 1.19 3hiqB1 LYS 92 HG3 0.06 -0.02 -0.03 -0.04 1.46 1.43 3hiqB1 LYS 92 HD2 0.05 0.13 -0.10 -0.04 1.69 1.73 3hiqB1 LYS 92 HD3 0.08 -0.01 -0.14 -0.04 1.68 1.56 3hiqB1 LYS 92 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 3hiqB1 LYS 92 HE3 0.05 0.02 -0.00 -0.04 2.99 3.01 3hiqB1 GLY 93 H 0.20 0.18 0.20 -0.55 8.43 8.46 3hiqB1 GLY 93 HA2 0.12 0.01 0.31 -0.51 4.01 3.94 3hiqB1 GLY 93 HA3 0.11 0.06 0.45 -0.51 4.01 4.11 3hiqB1 PHE 94 H 0.41 0.49 -0.47 -0.55 8.34 8.21 3hiqB1 PHE 94 HA 0.15 0.00 0.49 -0.75 4.62 4.50 3hiqB1 PHE 94 HB2 0.32 -0.03 0.06 -0.04 3.15 3.45 3hiqB1 PHE 94 HB3 0.25 0.02 0.04 -0.04 3.06 3.34 3hiqB1 PHE 94 HD2 0.20 -0.06 -0.28 -0.04 7.28 7.10 3hiqB1 PHE 94 HE2 0.33 0.02 -0.15 -0.04 7.38 7.54 3hiqB1 PHE 94 HZ 0.25 -0.03 -0.12 -0.04 7.32 7.38 3hiqB1 GLN 95 H -0.41 0.12 0.13 -0.55 8.47 7.76 3hiqB1 GLN 95 HA 0.07 0.14 0.55 -0.75 4.36 4.36 3hiqB1 GLN 95 HB2 -0.14 -0.03 0.21 -0.04 2.15 2.14 3hiqB1 GLN 95 HB3 0.02 -0.02 0.13 -0.04 2.02 2.11 3hiqB1 GLN 95 HG2 -0.11 0.04 0.09 -0.04 2.40 2.37 3hiqB1 GLN 95 HG3 -0.05 -0.01 0.05 -0.04 2.39 2.34 3hiqB1 GLN 95 HE21 0.04 -0.06 -0.17 -0.04 6.97 6.75 3hiqB1 GLN 95 HE22 0.00 0.37 -0.12 -0.04 7.69 7.90 3hiqB1 ILE 96 H 0.15 0.60 -0.04 -0.55 8.25 8.40 3hiqB1 ILE 96 HA 0.23 0.12 0.75 -0.75 4.18 4.52 3hiqB1 ILE 96 HB 0.05 0.00 -0.19 -0.04 1.89 1.72 3hiqB1 ILE 96 HG12 -0.34 0.12 -0.22 -0.04 1.49 1.01 3hiqB1 ILE 96 HG13 -0.49 -0.09 0.01 -0.04 1.21 0.60 3hiqB1 ILE 96 HG23 -0.20 0.02 -0.16 -0.04 0.93 0.55 3hiqB1 ILE 96 HD13 -0.86 0.00 -0.19 -0.04 0.88 -0.21 3hiqB1 THR 97 H -0.00 0.08 0.08 -0.55 8.28 7.89 3hiqB1 THR 97 HA -0.07 0.29 0.69 -0.75 4.39 4.54 3hiqB1 THR 97 HB -0.02 -0.02 0.13 -0.04 4.32 4.37 3hiqB1 THR 97 HG23 0.03 0.06 -0.05 -0.04 1.22 1.22 3hiqB1 THR 98 H -0.06 0.21 0.16 -0.55 8.28 8.04 3hiqB1 THR 98 HA -0.10 0.18 0.34 -0.75 4.39 4.06 3hiqB1 THR 98 HB -0.03 0.00 0.06 -0.04 4.32 4.32 3hiqB1 THR 98 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.11 3hiqB1 ASN 99 H -0.04 0.08 -0.07 -0.55 8.53 7.96 3hiqB1 ASN 99 HA -0.03 0.12 0.37 -0.75 4.76 4.46 3hiqB1 ASN 99 HB2 -0.01 -0.06 0.08 -0.04 2.88 2.84 3hiqB1 ASN 99 HB3 -0.02 0.10 -0.04 -0.04 2.79 2.80 3hiqB1 ASN 99 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 3hiqB1 ASN 99 HD22 -0.01 0.03 0.00 -0.04 7.74 7.72 3hiqB1 GLN 100 H -0.05 0.01 -0.36 -0.55 8.47 7.52 3hiqB1 GLN 100 HA -0.05 0.12 0.39 -0.75 4.36 4.07 3hiqB1 GLN 100 HB2 -0.11 0.00 0.05 -0.04 2.15 2.06 3hiqB1 GLN 100 HB3 -0.04 0.05 -0.01 -0.04 2.02 1.97 3hiqB1 GLN 100 HG2 0.13 0.04 0.03 -0.04 2.40 2.55 3hiqB1 GLN 100 HG3 0.04 -0.06 -0.01 -0.04 2.39 2.32 3hiqB1 GLN 100 HE21 0.17 0.08 0.02 -0.04 6.97 7.21 3hiqB1 GLN 100 HE22 0.13 -0.00 0.03 -0.04 7.69 7.81 3hiqB1 LEU 101 H -0.17 0.40 -0.25 -0.55 8.37 7.81 3hiqB1 LEU 101 HA -0.38 0.02 0.34 -0.75 4.35 3.57 3hiqB1 LEU 101 HB2 -0.14 0.02 0.05 -0.04 1.64 1.54 3hiqB1 LEU 101 HB3 -0.05 0.11 -0.17 -0.04 1.64 1.50 3hiqB1 LEU 101 HG -0.01 0.03 -0.17 -0.04 1.64 1.45 3hiqB1 LEU 101 HD13 -0.25 -0.02 -0.19 -0.04 0.93 0.43 3hiqB1 LEU 101 HD23 -0.33 -0.00 -0.26 -0.04 0.89 0.25 3hiqB1 ASN 102 H -0.08 0.55 -0.23 -0.55 8.53 8.22 3hiqB1 ASN 102 HA -0.03 0.08 0.21 -0.75 4.76 4.27 3hiqB1 ASN 102 HB2 -0.04 0.13 0.12 -0.04 2.88 3.05 3hiqB1 ASN 102 HB3 -0.03 0.00 -0.05 -0.04 2.79 2.67 3hiqB1 ASN 102 HD21 -0.02 -0.13 -0.06 -0.04 7.03 6.78 3hiqB1 ASN 102 HD22 -0.02 0.03 -0.06 -0.04 7.74 7.64 3hiqB1 ASN 103 H -0.08 0.32 -0.31 -0.55 8.53 7.91 3hiqB1 ASN 103 HA -0.05 0.06 0.33 -0.75 4.76 4.34 3hiqB1 ASN 103 HB2 -0.07 -0.01 0.13 -0.04 2.88 2.89 3hiqB1 ASN 103 HB3 -0.06 0.02 -0.15 -0.04 2.79 2.56 3hiqB1 ASN 103 HD21 -0.02 -0.08 -0.05 -0.04 7.03 6.84 3hiqB1 ASN 103 HD22 -0.04 0.30 -0.02 -0.04 7.74 7.95 3hiqB1 LEU 104 H -0.24 0.56 -0.11 -0.55 8.37 8.03 3hiqB1 LEU 104 HA -0.18 0.03 0.39 -0.75 4.35 3.84 3hiqB1 LEU 104 HB2 -0.92 -0.00 -0.01 -0.04 1.64 0.67 3hiqB1 LEU 104 HB3 -0.75 -0.04 -0.09 -0.04 1.64 0.72 3hiqB1 LEU 104 HG -0.20 0.02 -0.03 -0.04 1.64 1.39 3hiqB1 LEU 104 HD13 -0.46 -0.04 -0.27 -0.04 0.93 0.13 3hiqB1 LEU 104 HD23 -0.09 -0.00 -0.27 -0.04 0.89 0.48 3hiqB1 PHE 105 H -0.16 0.61 -0.44 -0.55 8.34 7.80 3hiqB1 PHE 105 HA -0.12 0.15 0.78 -0.75 4.62 4.68 3hiqB1 PHE 105 HB2 -0.11 0.14 0.02 -0.04 3.15 3.17 3hiqB1 PHE 105 HB3 -0.14 -0.12 -0.05 -0.04 3.06 2.71 3hiqB1 PHE 105 HD2 -0.10 0.11 -0.22 -0.04 7.28 7.03 3hiqB1 PHE 105 HE2 -0.06 -0.01 -0.32 -0.04 7.38 6.96 3hiqB1 PHE 105 HZ -0.02 -0.10 -0.61 -0.04 7.32 6.54 3hiqB1 PRO 106 HA -0.01 0.12 0.38 -0.51 4.44 4.42 3hiqB1 PRO 106 HB2 -0.02 -0.04 -0.03 -0.04 2.28 2.15 3hiqB1 PRO 106 HB3 -0.02 0.07 0.07 -0.04 2.02 2.10 3hiqB1 PRO 106 HG2 -0.04 -0.05 -0.05 -0.04 2.03 1.84 3hiqB1 PRO 106 HG3 -0.02 0.07 -0.01 -0.04 2.03 2.02 3hiqB1 PRO 106 HD2 0.02 0.07 0.00 -0.04 3.68 3.72 3hiqB1 PRO 106 HD3 -0.01 0.36 -0.30 -0.04 3.65 3.65 3hiqB1 GLU 107 H -0.10 0.08 -0.56 -0.55 8.60 7.47 3hiqB1 GLU 107 HA -0.08 0.06 0.34 -0.75 4.29 3.85 3hiqB1 GLU 107 HB2 -0.58 -0.00 -0.15 -0.04 2.09 1.31 3hiqB1 GLU 107 HB3 -0.64 -0.04 0.01 -0.04 1.99 1.29 3hiqB1 GLU 107 HG2 -0.94 -0.01 -0.04 -0.04 2.34 1.30 3hiqB1 GLU 107 HG3 -0.25 0.02 -0.05 -0.04 2.34 2.01 3hiqB1 ALA 108 H -0.02 0.67 -0.69 -0.55 8.40 7.82 3hiqB1 ALA 108 HA -0.01 0.18 0.71 -0.75 4.34 4.47 3hiqB1 ALA 108 HB3 -0.05 -0.00 -0.14 -0.04 1.41 1.18 3hiqB1 THR 109 H -0.01 0.20 -0.14 -0.55 8.28 7.78 3hiqB1 THR 109 HA -0.01 0.03 0.45 -0.75 4.39 4.11 3hiqB1 THR 109 HB -0.01 0.03 0.09 -0.04 4.32 4.40 3hiqB1 THR 109 HG23 -0.01 -0.05 -0.15 -0.04 1.22 0.97 3hiqB1 GLY 110 H -0.01 0.08 0.08 -0.55 8.43 8.03 3hiqB1 GLY 110 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.81 3hiqB1 GLY 110 HA3 -0.01 0.14 0.45 -0.51 4.01 4.08 3hiqB1 VAL 111 H -0.00 0.13 0.15 -0.55 8.24 7.96 3hiqB1 VAL 111 HA 0.02 0.09 0.40 -0.75 4.13 3.88 3hiqB1 VAL 111 HB 0.02 0.09 0.09 -0.04 2.12 2.29 3hiqB1 VAL 111 HG13 0.01 -0.01 0.08 -0.04 0.97 1.01 3hiqB1 VAL 111 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 3hiqB1 SER 112 H -0.00 0.03 -0.28 -0.55 8.46 7.66 3hiqB1 SER 112 HA -0.01 0.04 0.30 -0.75 4.49 4.07 3hiqB1 SER 112 HB2 -0.01 0.03 0.01 -0.04 3.95 3.94 3hiqB1 SER 112 HB3 -0.01 0.05 0.01 -0.04 3.93 3.94 3hiqB1 ASN 113 H -0.02 0.45 -0.67 -0.55 8.53 7.74 3hiqB1 ASN 113 HA -0.06 0.18 0.87 -0.75 4.76 4.98 3hiqB1 ASN 113 HB2 -0.02 0.16 -0.42 -0.04 2.88 2.55 3hiqB1 ASN 113 HB3 -0.05 -0.06 0.06 -0.04 2.79 2.70 3hiqB1 ASN 113 HD21 -0.00 -0.10 -0.04 -0.04 7.03 6.85 3hiqB1 ASN 113 HD22 -0.01 0.20 -0.08 -0.04 7.74 7.81 3hiqB1 GLN 114 H -0.02 0.45 -0.11 -0.55 8.47 8.24 3hiqB1 GLN 114 HA -0.06 0.24 0.91 -0.75 4.36 4.70 3hiqB1 GLN 114 HB2 0.06 -0.08 0.05 -0.04 2.15 2.14 3hiqB1 GLN 114 HB3 0.15 -0.08 -0.13 -0.04 2.02 1.92 3hiqB1 GLN 114 HG2 0.03 -0.00 -0.18 -0.04 2.40 2.21 3hiqB1 GLN 114 HG3 -0.00 0.12 -0.44 -0.04 2.39 2.03 3hiqB1 GLN 114 HE21 -0.03 -0.13 -0.10 -0.04 6.97 6.66 3hiqB1 GLN 114 HE22 -0.00 0.48 -0.12 -0.04 7.69 8.00 3hiqB1 GLN 115 H -0.13 0.59 0.31 -0.55 8.47 8.69 3hiqB1 GLN 115 HA -0.06 0.17 0.96 -0.75 4.36 4.67 3hiqB1 GLN 115 HB2 -0.11 0.05 -0.14 -0.04 2.15 1.92 3hiqB1 GLN 115 HB3 -0.20 0.05 0.11 -0.04 2.02 1.94 3hiqB1 GLN 115 HG2 0.05 -0.08 -0.52 -0.04 2.40 1.81 3hiqB1 GLN 115 HG3 -0.01 0.04 -0.11 -0.04 2.39 2.27 3hiqB1 GLN 115 HE21 0.18 -0.03 -0.06 -0.04 6.97 7.02 3hiqB1 GLN 115 HE22 0.12 -0.04 -0.10 -0.04 7.69 7.63 3hiqB1 GLU 116 H -0.19 0.17 0.15 -0.55 8.60 8.18 3hiqB1 GLU 116 HA -1.16 0.16 0.69 -0.75 4.29 3.22 3hiqB1 GLU 116 HB2 -0.19 -0.04 0.14 -0.04 2.09 1.96 3hiqB1 GLU 116 HB3 -0.13 -0.01 0.12 -0.04 1.99 1.93 3hiqB1 GLU 116 HG2 -0.11 0.16 -0.02 -0.04 2.34 2.33 3hiqB1 GLU 116 HG3 -0.38 0.11 -0.01 -0.04 2.34 2.02 3hiqB1 LEU 117 H -0.34 0.60 0.28 -0.55 8.37 8.36 3hiqB1 LEU 117 HA -0.09 0.03 0.51 -0.75 4.35 4.04 3hiqB1 LEU 117 HB2 -0.28 0.03 0.10 -0.04 1.64 1.44 3hiqB1 LEU 117 HB3 -0.65 -0.11 0.07 -0.04 1.64 0.90 3hiqB1 LEU 117 HG -0.19 0.07 -0.14 -0.04 1.64 1.34 3hiqB1 LEU 117 HD13 -0.34 -0.01 -0.21 -0.04 0.93 0.33 3hiqB1 LEU 117 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.75 3hiqB1 GLY 118 H 0.05 0.11 0.16 -0.55 8.43 8.20 3hiqB1 GLY 118 HA2 0.07 0.11 0.46 -0.51 4.01 4.13 3hiqB1 GLY 118 HA3 0.16 0.00 0.35 -0.51 4.01 4.01 3hiqB1 TYR 119 H -0.22 0.06 -0.38 -0.55 8.29 7.20 3hiqB1 TYR 119 HA 0.07 0.19 0.87 -0.75 4.56 4.94 3hiqB1 TYR 119 HB2 0.07 -0.02 -0.01 -0.04 3.06 3.05 3hiqB1 TYR 119 HB3 0.06 0.05 -0.15 -0.04 2.98 2.90 3hiqB1 TYR 119 HD2 0.09 0.02 -0.21 -0.04 7.15 7.02 3hiqB1 TYR 119 HE2 0.15 -0.00 -0.06 -0.04 6.85 6.90 3hiqB1 GLY 120 H 0.17 0.07 0.12 -0.55 8.43 8.25 3hiqB1 GLY 120 HA2 0.15 0.16 0.67 -0.51 4.01 4.48 3hiqB1 GLY 120 HA3 0.07 0.03 0.37 -0.51 4.01 3.97 3hiqB1 GLU 121 H -0.06 0.17 0.14 -0.55 8.60 8.31 3hiqB1 GLU 121 HA -1.45 0.16 0.27 -0.75 4.29 2.52 3hiqB1 GLU 121 HB2 -0.32 0.07 0.11 -0.04 2.09 1.91 3hiqB1 GLU 121 HB3 -0.03 0.02 0.11 -0.04 1.99 2.05 3hiqB1 GLU 121 HG2 0.01 -0.05 0.07 -0.04 2.34 2.33 3hiqB1 GLU 121 HG3 -0.09 -0.01 -0.22 -0.04 2.34 1.98 3hiqB1 SER 122 H -0.10 -0.02 -0.14 -0.55 8.46 7.66 3hiqB1 SER 122 HA -0.16 0.10 0.36 -0.75 4.49 4.04 3hiqB1 SER 122 HB2 0.00 0.04 0.12 -0.04 3.95 4.06 3hiqB1 SER 122 HB3 -0.03 0.07 0.11 -0.04 3.93 4.04 3hiqB1 TYR 123 H -0.02 0.15 0.20 -0.55 8.29 8.07 3hiqB1 TYR 123 HA 0.02 0.14 0.45 -0.75 4.56 4.42 3hiqB1 TYR 123 HB2 0.13 0.00 0.17 -0.04 3.06 3.32 3hiqB1 TYR 123 HB3 0.07 -0.03 0.06 -0.04 2.98 3.03 3hiqB1 TYR 123 HD2 0.05 -0.01 0.06 -0.04 7.15 7.21 3hiqB1 TYR 123 HE2 0.04 0.08 0.02 -0.04 6.85 6.94 3hiqB1 PRO 124 HA 0.10 0.10 0.44 -0.51 4.44 4.57 3hiqB1 PRO 124 HB2 0.02 0.03 -0.03 -0.04 2.28 2.25 3hiqB1 PRO 124 HB3 0.03 0.09 0.04 -0.04 2.02 2.13 3hiqB1 PRO 124 HG2 -0.05 0.08 0.04 -0.04 2.03 2.06 3hiqB1 PRO 124 HG3 0.09 0.07 0.03 -0.04 2.03 2.18 3hiqB1 PRO 124 HD2 0.09 -0.02 -0.01 -0.04 3.68 3.69 3hiqB1 PRO 124 HD3 0.30 0.10 0.14 -0.04 3.65 4.15 3hiqB1 GLN 125 H 0.04 0.06 -0.33 -0.55 8.47 7.70 3hiqB1 GLN 125 HA 0.06 0.04 0.46 -0.75 4.36 4.16 3hiqB1 GLN 125 HB2 0.03 0.25 -0.06 -0.04 2.15 2.33 3hiqB1 GLN 125 HB3 0.19 0.06 -0.02 -0.04 2.02 2.21 3hiqB1 GLN 125 HG2 0.04 -0.02 0.01 -0.04 2.40 2.39 3hiqB1 GLN 125 HG3 0.05 -0.11 0.02 -0.04 2.39 2.30 3hiqB1 GLN 125 HE21 0.06 0.08 0.02 -0.04 6.97 7.08 3hiqB1 GLN 125 HE22 0.04 -0.03 -0.06 -0.04 7.69 7.60 3hiqB1 ILE 126 H 0.07 0.55 -0.17 -0.55 8.25 8.15 3hiqB1 ILE 126 HA 0.00 -0.00 0.23 -0.75 4.18 3.66 3hiqB1 ILE 126 HB 0.14 0.01 0.05 -0.04 1.89 2.05 3hiqB1 ILE 126 HG12 0.33 -0.06 -0.09 -0.04 1.49 1.63 3hiqB1 ILE 126 HG13 0.02 0.13 -0.07 -0.04 1.21 1.25 3hiqB1 ILE 126 HG23 0.15 -0.03 -0.09 -0.04 0.93 0.92 3hiqB1 ILE 126 HD13 -0.17 -0.03 -0.11 -0.04 0.88 0.53 3hiqB1 GLN 127 H 0.08 0.75 -0.07 -0.55 8.47 8.68 3hiqB1 GLN 127 HA 0.02 0.11 0.48 -0.75 4.36 4.21 3hiqB1 GLN 127 HB2 0.07 -0.01 0.16 -0.04 2.15 2.33 3hiqB1 GLN 127 HB3 0.03 -0.04 -0.03 -0.04 2.02 1.93 3hiqB1 GLN 127 HG2 0.02 0.16 0.29 -0.04 2.40 2.83 3hiqB1 GLN 127 HG3 0.09 0.00 0.07 -0.04 2.39 2.51 3hiqB1 GLN 127 HE21 0.11 -0.05 -0.06 -0.04 6.97 6.93 3hiqB1 GLN 127 HE22 0.09 0.11 -0.07 -0.04 7.69 7.78 3hiqB1 ASN 128 H -0.00 0.58 -0.14 -0.55 8.53 8.43 3hiqB1 ASN 128 HA -0.02 0.02 0.44 -0.75 4.76 4.44 3hiqB1 ASN 128 HB2 -0.00 -0.04 0.10 -0.04 2.88 2.90 3hiqB1 ASN 128 HB3 -0.03 0.11 0.15 -0.04 2.79 2.98 3hiqB1 ASN 128 HD21 -0.01 -0.03 -0.12 -0.04 7.03 6.83 3hiqB1 ASN 128 HD22 -0.03 0.01 -0.11 -0.04 7.74 7.57 3hiqB1 ALA 129 H -0.21 0.39 -0.14 -0.55 8.40 7.90 3hiqB1 ALA 129 HA -0.16 0.03 0.42 -0.75 4.34 3.87 3hiqB1 ALA 129 HB3 -0.67 -0.01 0.02 -0.04 1.41 0.71 3hiqB1 ALA 130 H -0.11 0.41 -0.28 -0.55 8.40 7.88 3hiqB1 ALA 130 HA -0.05 0.11 0.61 -0.75 4.34 4.25 3hiqB1 ALA 130 HB3 -0.02 -0.03 -0.02 -0.04 1.41 1.30 3hiqB1 GLY 131 H -0.04 0.46 -0.16 -0.55 8.43 8.15 3hiqB1 GLY 131 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.79 3hiqB1 GLY 131 HA3 -0.02 0.05 0.51 -0.51 4.01 4.05 3hiqB1 VAL 132 H -0.01 0.26 -0.10 -0.55 8.24 7.84 3hiqB1 VAL 132 HA -0.01 0.10 0.51 -0.75 4.13 3.98 3hiqB1 VAL 132 HB -0.01 -0.01 -0.03 -0.04 2.12 2.03 3hiqB1 VAL 132 HG13 -0.01 0.04 -0.05 -0.04 0.97 0.91 3hiqB1 VAL 132 HG23 -0.01 0.03 -0.26 -0.04 0.95 0.68 3hiqB1 THR 133 H -0.01 0.11 0.13 -0.55 8.28 7.96 3hiqB1 THR 133 HA -0.01 0.20 0.77 -0.75 4.39 4.60 3hiqB1 THR 133 HB -0.04 -0.08 0.15 -0.04 4.32 4.31 3hiqB1 THR 133 HG23 0.00 0.05 -0.02 -0.04 1.22 1.22 3hiqB1 ARG 134 H -0.08 0.16 0.14 -0.55 8.46 8.13 3hiqB1 ARG 134 HA -0.08 0.18 0.46 -0.75 4.34 4.15 3hiqB1 ARG 134 HB2 -0.18 -0.08 0.10 -0.04 1.90 1.70 3hiqB1 ARG 134 HB3 -0.18 0.05 -0.05 -0.04 1.80 1.58 3hiqB1 ARG 134 HG2 -0.35 0.13 0.05 -0.04 1.67 1.46 3hiqB1 ARG 134 HG3 -0.28 -0.04 0.10 -0.04 1.67 1.41 3hiqB1 ARG 134 HD2 -0.45 -0.00 -0.01 -0.04 3.22 2.71 3hiqB1 ARG 134 HD3 -1.51 0.04 0.02 -0.04 3.22 1.72 3hiqB1 GLN 135 H -0.08 0.05 -0.15 -0.55 8.47 7.75 3hiqB1 GLN 135 HA -0.06 0.04 0.40 -0.75 4.36 3.98 3hiqB1 GLN 135 HB2 -0.06 -0.06 0.10 -0.04 2.15 2.09 3hiqB1 GLN 135 HB3 -0.04 0.07 -0.04 -0.04 2.02 1.97 3hiqB1 GLN 135 HG2 -0.06 0.32 0.03 -0.04 2.40 2.64 3hiqB1 GLN 135 HG3 -0.08 -0.11 -0.04 -0.04 2.39 2.11 3hiqB1 GLN 135 HE21 -0.05 -0.06 -0.06 -0.04 6.97 6.76 3hiqB1 GLN 135 HE22 -0.06 0.05 -0.31 -0.04 7.69 7.33 3hiqB1 GLN 136 H -0.03 -0.07 -0.18 -0.55 8.47 7.64 3hiqB1 GLN 136 HA -0.02 0.08 0.48 -0.75 4.36 4.14 3hiqB1 GLN 136 HB2 -0.02 -0.09 0.13 -0.04 2.15 2.13 3hiqB1 GLN 136 HB3 -0.02 0.09 0.04 -0.04 2.02 2.09 3hiqB1 GLN 136 HG2 -0.02 0.07 0.04 -0.04 2.40 2.46 3hiqB1 GLN 136 HG3 -0.02 -0.10 0.05 -0.04 2.39 2.28 3hiqB1 GLN 136 HE21 -0.01 0.06 0.01 -0.04 6.97 6.99 3hiqB1 GLN 136 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 3hiqB1 ALA 137 H -0.03 0.45 -0.27 -0.55 8.40 8.01 3hiqB1 ALA 137 HA -0.02 -0.01 0.30 -0.75 4.34 3.86 3hiqB1 ALA 137 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.36 3hiqB1 GLY 138 H -0.03 0.25 -0.14 -0.55 8.43 7.96 3hiqB1 GLY 138 HA2 -0.03 -0.15 0.41 -0.51 4.01 3.73 3hiqB1 GLY 138 HA3 -0.03 0.19 0.71 -0.51 4.01 4.37 3hiqB1 LEU 139 H -0.03 0.68 0.38 -0.55 8.37 8.86 3hiqB1 LEU 139 HA -0.02 0.16 0.80 -0.75 4.35 4.54 3hiqB1 LEU 139 HB2 -0.00 -0.03 0.02 -0.04 1.64 1.59 3hiqB1 LEU 139 HB3 0.00 -0.05 0.04 -0.04 1.64 1.59 3hiqB1 LEU 139 HG -0.02 -0.02 -0.37 -0.04 1.64 1.20 3hiqB1 LEU 139 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.79 3hiqB1 LEU 139 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 3hiqB1 GLY 140 H -0.06 0.27 0.16 -0.55 8.43 8.25 3hiqB1 GLY 140 HA2 -0.13 0.09 0.34 -0.51 4.01 3.80 3hiqB1 GLY 140 HA3 -0.11 0.17 0.62 -0.51 4.01 4.18 3hiqB1 ILE 141 H -0.37 0.28 0.18 -0.55 8.25 7.79 3hiqB1 ILE 141 HA -0.20 0.12 0.60 -0.75 4.18 3.94 3hiqB1 ILE 141 HB -0.65 0.08 0.16 -0.04 1.89 1.44 3hiqB1 ILE 141 HG12 -0.52 -0.03 0.00 -0.04 1.49 0.90 3hiqB1 ILE 141 HG13 -0.31 0.04 -0.02 -0.04 1.21 0.88 3hiqB1 ILE 141 HG23 -0.17 0.01 -0.11 -0.04 0.93 0.62 3hiqB1 ILE 141 HD13 -0.26 0.01 -0.01 -0.04 0.88 0.58 3hiqB1 LYS 142 H -0.23 0.20 0.02 -0.55 8.42 7.86 3hiqB1 LYS 142 HA -0.10 0.08 0.54 -0.75 4.32 4.09 3hiqB1 LYS 142 HB2 -0.11 0.10 0.02 -0.04 1.87 1.85 3hiqB1 LYS 142 HB3 -0.08 0.03 0.04 -0.04 1.79 1.74 3hiqB1 LYS 142 HG2 -0.12 -0.05 0.04 -0.04 1.46 1.30 3hiqB1 LYS 142 HG3 -0.20 0.01 0.09 -0.04 1.46 1.33 3hiqB1 LYS 142 HD2 -0.07 -0.03 0.02 -0.04 1.69 1.57 3hiqB1 LYS 142 HD3 -0.08 -0.02 0.02 -0.04 1.68 1.56 3hiqB1 LYS 142 HE2 -0.08 0.04 0.04 -0.04 2.99 2.95 3hiqB1 LYS 142 HE3 -0.06 -0.06 -0.03 -0.04 2.99 2.79 3hiqB1 LYS 143 H -0.10 0.00 -0.46 -0.55 8.42 7.31 3hiqB1 LYS 143 HA -0.04 0.11 0.39 -0.75 4.32 4.04 3hiqB1 LYS 143 HB2 -0.06 -0.09 -0.16 -0.04 1.87 1.51 3hiqB1 LYS 143 HB3 -0.03 0.08 -0.21 -0.04 1.79 1.59 3hiqB1 LYS 143 HG2 -0.03 0.01 -0.07 -0.04 1.46 1.33 3hiqB1 LYS 143 HG3 -0.05 -0.02 -0.16 -0.04 1.46 1.18 3hiqB1 LYS 143 HD2 -0.04 -0.10 -0.51 -0.04 1.69 1.00 3hiqB1 LYS 143 HD3 -0.03 0.22 -0.25 -0.04 1.68 1.58 3hiqB1 LYS 143 HE2 -0.03 0.04 -0.03 -0.04 2.99 2.93 3hiqB1 LYS 143 HE3 -0.03 0.08 0.01 -0.04 2.99 3.01 3hiqB1 LEU 144 H -0.06 0.42 -0.22 -0.55 8.37 7.97 3hiqB1 LEU 144 HA 0.04 0.05 0.39 -0.75 4.35 4.08 3hiqB1 LEU 144 HB2 -0.01 -0.00 0.08 -0.04 1.64 1.66 3hiqB1 LEU 144 HB3 -0.04 0.08 0.19 -0.04 1.64 1.83 3hiqB1 LEU 144 HG 0.08 0.00 -0.26 -0.04 1.64 1.42 3hiqB1 LEU 144 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.91 3hiqB1 LEU 144 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 3hiqB1 ALA 145 H -0.03 0.54 -0.13 -0.55 8.40 8.23 3hiqB1 ALA 145 HA 0.01 -0.01 0.30 -0.75 4.34 3.89 3hiqB1 ALA 145 HB3 -0.03 0.00 0.14 -0.04 1.41 1.48 3hiqB1 GLU 146 H -0.02 0.56 -0.22 -0.55 8.60 8.37 3hiqB1 GLU 146 HA -0.02 -0.01 0.43 -0.75 4.29 3.93 3hiqB1 GLU 146 HB2 -0.03 0.09 0.14 -0.04 2.09 2.26 3hiqB1 GLU 146 HB3 -0.01 0.10 0.12 -0.04 1.99 2.15 3hiqB1 GLU 146 HG2 -0.02 -0.00 -0.02 -0.04 2.34 2.26 3hiqB1 GLU 146 HG3 -0.01 -0.01 -0.17 -0.04 2.34 2.10 3hiqB1 SER 147 H 0.03 0.53 -0.18 -0.55 8.46 8.29 3hiqB1 SER 147 HA 0.02 0.02 0.30 -0.75 4.49 4.07 3hiqB1 SER 147 HB2 0.11 -0.09 -0.03 -0.04 3.95 3.90 3hiqB1 SER 147 HB3 0.05 0.08 0.04 -0.04 3.93 4.06 3hiqB1 MET 148 H 0.04 0.45 -0.37 -0.55 8.47 8.04 3hiqB1 MET 148 HA -0.60 -0.00 0.41 -0.75 4.52 3.58 3hiqB1 MET 148 HB2 0.07 0.07 0.07 -0.04 2.15 2.32 3hiqB1 MET 148 HB3 -0.06 0.12 0.09 -0.04 2.03 2.14 3hiqB1 MET 148 HG2 -0.20 -0.04 -0.07 -0.04 2.63 2.28 3hiqB1 MET 148 HG3 -0.66 -0.04 0.04 -0.04 2.56 1.86 3hiqB1 MET 148 HE3 0.39 0.01 -0.07 -0.04 2.10 2.39 3hiqB1 THR 149 H -0.06 0.52 -0.24 -0.55 8.28 7.95 3hiqB1 THR 149 HA -0.08 0.00 0.36 -0.75 4.39 3.92 3hiqB1 THR 149 HB -0.04 -0.05 0.08 -0.04 4.32 4.27 3hiqB1 THR 149 HG23 -0.04 0.03 0.10 -0.04 1.22 1.27 3hiqB1 LYS 150 H -0.09 0.39 -0.61 -0.55 8.42 7.55 3hiqB1 LYS 150 HA -0.05 0.10 0.51 -0.75 4.32 4.12 3hiqB1 LYS 150 HB2 -0.05 0.14 -0.04 -0.04 1.87 1.88 3hiqB1 LYS 150 HB3 -0.04 -0.12 0.11 -0.04 1.79 1.70 3hiqB1 LYS 150 HG2 -0.03 0.13 0.01 -0.04 1.46 1.53 3hiqB1 LYS 150 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.37 3hiqB1 LYS 150 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.54 3hiqB1 LYS 150 HD3 -0.04 0.01 -0.28 -0.04 1.68 1.33 3hiqB1 LYS 150 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.84 3hiqB1 LYS 150 HE3 -0.02 0.07 -0.07 -0.04 2.99 2.93 3hiqB1 VAL 151 H -0.19 0.60 -0.24 -0.55 8.24 7.86 3hiqB1 VAL 151 HA -0.07 0.19 0.74 -0.75 4.13 4.24 3hiqB1 VAL 151 HB -0.06 -0.07 0.06 -0.04 2.12 2.01 3hiqB1 VAL 151 HG13 -0.26 -0.00 -0.24 -0.04 0.97 0.43 3hiqB1 VAL 151 HG23 -0.66 0.04 -0.08 -0.04 0.95 0.21 3hiqB1 ASN 152 H -0.13 0.24 0.01 -0.55 8.53 8.09 3hiqB1 ASN 152 HA -0.06 0.02 0.36 -0.75 4.76 4.33 3hiqB1 ASN 152 HB2 -0.13 0.04 -0.03 -0.04 2.88 2.71 3hiqB1 ASN 152 HB3 -0.08 -0.00 0.09 -0.04 2.79 2.76 3hiqB1 ASN 152 HD21 -0.02 0.04 -0.28 -0.04 7.03 6.74 3hiqB1 ASN 152 HD22 -0.04 -0.06 -0.11 -0.04 7.74 7.49 3hiqB1 GLY 153 H -0.06 0.53 0.32 -0.55 8.43 8.67 3hiqB1 GLY 153 HA2 -0.10 -0.07 0.03 -0.51 4.01 3.37 3hiqB1 GLY 153 HA3 -0.07 0.02 0.39 -0.51 4.01 3.83 3hiqB1 VAL 154 H -0.04 0.33 -0.42 -0.55 8.24 7.57 3hiqB1 VAL 154 HA -0.03 0.15 0.70 -0.75 4.13 4.19 3hiqB1 VAL 154 HB -0.03 -0.09 -0.01 -0.04 2.12 1.95 3hiqB1 VAL 154 HG13 -0.04 0.04 -0.28 -0.04 0.97 0.65 3hiqB1 VAL 154 HG23 -0.04 0.02 -0.56 -0.04 0.95 0.32 3hiqB1 ALA 155 H -0.02 0.12 0.08 -0.55 8.40 8.04 3hiqB1 ALA 155 HA 0.00 -0.12 0.52 -0.75 4.34 3.98 3hiqB1 ALA 155 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 3hiqB1 ARG 156 H 0.03 0.03 0.19 -0.55 8.46 8.17 3hiqB1 ARG 156 HA -0.01 0.22 0.65 -0.75 4.34 4.45 3hiqB1 ARG 156 HB2 -0.01 0.10 0.08 -0.04 1.90 2.04 3hiqB1 ARG 156 HB3 0.05 -0.04 0.16 -0.04 1.80 1.92 3hiqB1 ARG 156 HG2 -0.01 -0.10 -0.41 -0.04 1.67 1.11 3hiqB1 ARG 156 HG3 -0.07 -0.02 -0.13 -0.04 1.67 1.41 3hiqB1 ARG 156 HD2 -0.54 0.07 -0.06 -0.04 3.22 2.65 3hiqB1 ARG 156 HD3 0.05 0.01 -0.05 -0.04 3.22 3.19 3hiqB1 VAL 157 H -0.01 0.31 0.15 -0.55 8.24 8.14 3hiqB1 VAL 157 HA 0.01 0.15 0.75 -0.75 4.13 4.29 3hiqB1 VAL 157 HB -0.01 0.04 0.18 -0.04 2.12 2.29 3hiqB1 VAL 157 HG13 -0.00 -0.06 -0.07 -0.04 0.97 0.80 3hiqB1 VAL 157 HG23 -0.00 0.05 -0.15 -0.04 0.95 0.80 3hiqB1 GLU 158 H 0.02 0.23 0.06 -0.55 8.60 8.37 3hiqB1 GLU 158 HA 0.06 0.02 0.24 -0.75 4.29 3.86 3hiqB1 GLU 158 HB2 0.07 0.02 0.12 -0.04 2.09 2.26 3hiqB1 GLU 158 HB3 0.02 0.02 0.13 -0.04 1.99 2.13 3hiqB1 GLU 158 HG2 -0.05 0.15 -0.27 -0.04 2.34 2.14 3hiqB1 GLU 158 HG3 0.12 -0.07 -0.01 -0.04 2.34 2.34 3hiqB1 LYS 159 H -0.00 0.08 -0.13 -0.55 8.42 7.81 3hiqB1 LYS 159 HA -0.04 0.26 0.36 -0.75 4.32 4.15 3hiqB1 LYS 159 HB2 -0.03 0.22 0.16 -0.04 1.87 2.18 3hiqB1 LYS 159 HB3 -0.02 -0.08 0.14 -0.04 1.79 1.79 3hiqB1 LYS 159 HG2 -0.01 -0.13 -0.00 -0.04 1.46 1.28 3hiqB1 LYS 159 HG3 -0.01 0.03 -0.34 -0.04 1.46 1.11 3hiqB1 LYS 159 HD2 -0.01 0.07 -0.02 -0.04 1.69 1.69 3hiqB1 LYS 159 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 3hiqB1 LYS 159 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3hiqB1 LYS 159 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 3hiqB1 ASP 160 H -0.00 0.29 -0.07 -0.55 8.40 8.07 3hiqB1 ASP 160 HA 0.01 0.09 0.51 -0.75 4.63 4.48 3hiqB1 ASP 160 HB2 -0.01 0.09 0.18 -0.04 2.71 2.93 3hiqB1 ASP 160 HB3 -0.02 0.03 0.05 -0.04 2.70 2.72 3hiqB1 GLU 161 H 0.01 0.42 -0.08 -0.55 8.60 8.40 3hiqB1 GLU 161 HA -0.00 0.08 0.39 -0.75 4.29 4.00 3hiqB1 GLU 161 HB2 -0.03 0.01 -0.00 -0.04 2.09 2.03 3hiqB1 GLU 161 HB3 0.04 0.04 -0.00 -0.04 1.99 2.03 3hiqB1 GLU 161 HG2 0.13 0.01 -0.43 -0.04 2.34 2.01 3hiqB1 GLU 161 HG3 -0.18 -0.00 -0.10 -0.04 2.34 2.01 3hiqB1 ALA 162 H 0.05 0.65 -0.19 -0.55 8.40 8.36 3hiqB1 ALA 162 HA 0.19 -0.04 0.33 -0.75 4.34 4.06 3hiqB1 ALA 162 HB3 -0.11 0.06 -0.02 -0.04 1.41 1.30 3hiqB1 LEU 163 H 0.03 0.51 -0.21 -0.55 8.37 8.15 3hiqB1 LEU 163 HA 0.03 -0.02 0.36 -0.75 4.35 3.96 3hiqB1 LEU 163 HB2 0.01 0.10 0.15 -0.04 1.64 1.86 3hiqB1 LEU 163 HB3 0.04 0.11 0.18 -0.04 1.64 1.93 3hiqB1 LEU 163 HG 0.03 -0.03 -0.29 -0.04 1.64 1.32 3hiqB1 LEU 163 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 3hiqB1 LEU 163 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 3hiqB1 PHE 164 H 0.15 0.61 -0.12 -0.55 8.34 8.43 3hiqB1 PHE 164 HA -0.03 -0.03 0.39 -0.75 4.62 4.20 3hiqB1 PHE 164 HB2 -0.08 0.14 -0.09 -0.04 3.15 3.08 3hiqB1 PHE 164 HB3 -0.14 0.20 0.14 -0.04 3.06 3.22 3hiqB1 PHE 164 HD2 -0.27 0.04 -0.09 -0.04 7.28 6.92 3hiqB1 PHE 164 HE2 -0.24 -0.02 -0.08 -0.04 7.38 7.00 3hiqB1 PHE 164 HZ -0.01 -0.00 -0.10 -0.04 7.32 7.16 3hiqB1 LEU 165 H 0.01 0.70 -0.18 -0.55 8.37 8.36 3hiqB1 LEU 165 HA -0.39 -0.06 0.33 -0.75 4.35 3.48 3hiqB1 LEU 165 HB2 0.16 0.10 0.14 -0.04 1.64 2.00 3hiqB1 LEU 165 HB3 0.25 -0.08 -0.03 -0.04 1.64 1.73 3hiqB1 LEU 165 HG -0.06 0.24 -0.07 -0.04 1.64 1.70 3hiqB1 LEU 165 HD13 0.11 -0.03 -0.14 -0.04 0.93 0.83 3hiqB1 LEU 165 HD23 -0.33 -0.03 -0.11 -0.04 0.89 0.38 3hiqB1 LEU 166 H 0.03 0.82 -0.11 -0.55 8.37 8.56 3hiqB1 LEU 166 HA 0.14 -0.07 0.25 -0.75 4.35 3.93 3hiqB1 LEU 166 HB2 0.07 0.05 -0.01 -0.04 1.64 1.71 3hiqB1 LEU 166 HB3 0.03 0.20 0.12 -0.04 1.64 1.95 3hiqB1 LEU 166 HG 0.02 -0.02 -0.21 -0.04 1.64 1.40 3hiqB1 LEU 166 HD13 0.14 -0.06 -0.03 -0.04 0.93 0.94 3hiqB1 LEU 166 HD23 0.01 -0.01 -0.33 -0.04 0.89 0.51 3hiqB1 ILE 167 H -0.03 0.54 -0.24 -0.55 8.25 7.96 3hiqB1 ILE 167 HA 0.00 0.06 0.52 -0.75 4.18 4.01 3hiqB1 ILE 167 HB -0.03 0.14 0.11 -0.04 1.89 2.08 3hiqB1 ILE 167 HG12 -0.01 0.12 -0.04 -0.04 1.49 1.51 3hiqB1 ILE 167 HG13 0.00 0.05 0.00 -0.04 1.21 1.22 3hiqB1 ILE 167 HG23 -0.01 -0.04 -0.13 -0.04 0.93 0.71 3hiqB1 ILE 167 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.67 3hiqB1 VAL 168 H -0.19 0.62 -0.04 -0.55 8.24 8.08 3hiqB1 VAL 168 HA -0.04 -0.01 0.34 -0.75 4.13 3.67 3hiqB1 VAL 168 HB -0.59 0.17 0.08 -0.04 2.12 1.75 3hiqB1 VAL 168 HG13 -0.42 0.01 -0.08 -0.04 0.97 0.44 3hiqB1 VAL 168 HG23 -0.04 -0.02 -0.04 -0.04 0.95 0.80 3hiqB1 VAL 169 H 0.00 0.67 -0.08 -0.55 8.24 8.29 3hiqB1 VAL 169 HA 0.08 0.01 0.56 -0.75 4.13 4.02 3hiqB1 VAL 169 HB 0.09 -0.07 0.15 -0.04 2.12 2.24 3hiqB1 VAL 169 HG13 0.13 0.07 0.08 -0.04 0.97 1.21 3hiqB1 VAL 169 HG23 0.19 0.05 -0.02 -0.04 0.95 1.13 3hiqB1 GLN 170 H 0.09 0.34 -0.40 -0.55 8.47 7.96 3hiqB1 GLN 170 HA 0.12 -0.08 0.67 -0.75 4.36 4.31 3hiqB1 GLN 170 HB2 0.05 0.17 0.14 -0.04 2.15 2.47 3hiqB1 GLN 170 HB3 0.05 -0.07 0.00 -0.04 2.02 1.96 3hiqB1 GLN 170 HG2 0.12 -0.10 0.01 -0.04 2.40 2.38 3hiqB1 GLN 170 HG3 0.14 0.28 0.14 -0.04 2.39 2.90 3hiqB1 GLN 170 HE21 -0.12 -0.04 -0.07 -0.04 6.97 6.70 3hiqB1 GLN 170 HE22 -0.08 -0.06 -0.06 -0.04 7.69 7.45 3hiqB1 MET 171 H 0.07 0.77 0.12 -0.55 8.47 8.87 3hiqB1 MET 171 HA 0.17 -0.01 0.38 -0.75 4.52 4.31 3hiqB1 MET 171 HB2 0.07 0.04 0.09 -0.04 2.15 2.31 3hiqB1 MET 171 HB3 0.13 -0.03 -0.03 -0.04 2.03 2.05 3hiqB1 MET 171 HG2 0.02 0.20 0.08 -0.04 2.63 2.89 3hiqB1 MET 171 HG3 -0.01 -0.01 -0.02 -0.04 2.56 2.48 3hiqB1 MET 171 HE3 -0.22 0.01 -0.20 -0.04 2.10 1.65 3hiqB1 VAL 172 H 0.13 0.45 -0.36 -0.55 8.24 7.91 3hiqB1 VAL 172 HA 0.30 0.16 0.78 -0.75 4.13 4.62 3hiqB1 VAL 172 HB 0.16 0.02 0.11 -0.04 2.12 2.36 3hiqB1 VAL 172 HG13 0.26 -0.00 -0.16 -0.04 0.97 1.02 3hiqB1 VAL 172 HG23 0.26 -0.01 -0.10 -0.04 0.95 1.06 3hiqB1 GLY 173 H 0.09 0.21 0.10 -0.55 8.43 8.28 3hiqB1 GLY 173 HA2 -0.01 0.09 0.45 -0.51 4.01 4.03 3hiqB1 GLY 173 HA3 0.04 0.09 0.52 -0.51 4.01 4.15 3hiqB1 GLU 174 H 0.07 0.34 0.29 -0.55 8.60 8.76 3hiqB1 GLU 174 HA -0.00 0.03 0.38 -0.75 4.29 3.95 3hiqB1 GLU 174 HB2 0.10 0.07 0.10 -0.04 2.09 2.32 3hiqB1 GLU 174 HB3 0.13 -0.05 0.07 -0.04 1.99 2.09 3hiqB1 GLU 174 HG2 0.14 0.09 0.09 -0.04 2.34 2.62 3hiqB1 GLU 174 HG3 0.16 -0.04 0.03 -0.04 2.34 2.46 3hiqB1 ALA 175 H 0.09 0.47 -0.38 -0.55 8.40 8.03 3hiqB1 ALA 175 HA 0.12 -0.03 0.36 -0.75 4.34 4.03 3hiqB1 ALA 175 HB3 0.15 0.02 -0.05 -0.04 1.41 1.49 3hiqB1 ALA 176 H -0.04 0.37 -0.48 -0.55 8.40 7.71 3hiqB1 ALA 176 HA -0.14 0.01 0.42 -0.75 4.34 3.88 3hiqB1 ALA 176 HB3 -0.15 0.03 0.10 -0.04 1.41 1.35 3hiqB1 ARG 177 H -0.27 0.48 -0.03 -0.55 8.46 8.09 3hiqB1 ARG 177 HA -0.52 0.07 0.36 -0.75 4.34 3.50 3hiqB1 ARG 177 HB2 -0.66 0.01 0.10 -0.04 1.90 1.31 3hiqB1 ARG 177 HB3 -2.10 -0.08 0.10 -0.04 1.80 -0.32 3hiqB1 ARG 177 HG2 -1.75 0.00 -0.03 -0.04 1.67 -0.15 3hiqB1 ARG 177 HG3 -0.64 0.25 0.04 -0.04 1.67 1.28 3hiqB1 ARG 177 HD2 -0.45 -0.07 -0.04 -0.04 3.22 2.62 3hiqB1 ARG 177 HD3 -1.85 -0.11 0.02 -0.04 3.22 1.24 3hiqB1 PHE 178 H -0.01 0.57 -0.41 -0.55 8.34 7.93 3hiqB1 PHE 178 HA -0.01 -0.01 1.16 -0.75 4.62 5.01 3hiqB1 PHE 178 HB2 0.02 0.08 0.12 -0.04 3.15 3.32 3hiqB1 PHE 178 HB3 0.12 -0.15 0.03 -0.04 3.06 3.02 3hiqB1 PHE 178 HD2 -0.03 0.15 -0.05 -0.04 7.28 7.31 3hiqB1 PHE 178 HE2 0.05 -0.03 -0.07 -0.04 7.38 7.29 3hiqB1 PHE 178 HZ 0.29 -0.06 -0.06 -0.04 7.32 7.45 3hiqB1 LYS 179 H 0.06 0.25 0.02 -0.55 8.42 8.20 3hiqB1 LYS 179 HA 0.05 0.08 0.56 -0.75 4.32 4.25 3hiqB1 LYS 179 HB2 0.03 0.15 -0.16 -0.04 1.87 1.84 3hiqB1 LYS 179 HB3 0.09 -0.01 -0.10 -0.04 1.79 1.72 3hiqB1 LYS 179 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.38 3hiqB1 LYS 179 HG3 0.02 -0.11 0.04 -0.04 1.46 1.36 3hiqB1 LYS 179 HD2 -0.03 0.02 0.04 -0.04 1.69 1.67 3hiqB1 LYS 179 HD3 -0.03 0.13 0.03 -0.04 1.68 1.77 3hiqB1 LYS 179 HE2 -0.04 0.06 0.02 -0.04 2.99 2.99 3hiqB1 LYS 179 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 3hiqB1 TYR 180 H 0.34 0.60 0.00 -0.55 8.29 8.68 3hiqB1 TYR 180 HA 0.11 0.02 0.33 -0.75 4.56 4.27 3hiqB1 TYR 180 HB2 0.23 0.27 0.06 -0.04 3.06 3.57 3hiqB1 TYR 180 HB3 0.17 -0.09 -0.01 -0.04 2.98 3.01 3hiqB1 TYR 180 HD2 0.15 0.04 -0.31 -0.04 7.15 6.99 3hiqB1 TYR 180 HE2 0.03 -0.03 -0.10 -0.04 6.85 6.71 3hiqB1 ILE 181 H 0.33 0.25 -0.43 -0.55 8.25 7.85 3hiqB1 ILE 181 HA 0.20 -0.01 0.42 -0.75 4.18 4.04 3hiqB1 ILE 181 HB 0.21 0.30 0.03 -0.04 1.89 2.38 3hiqB1 ILE 181 HG12 0.11 -0.07 -0.08 -0.04 1.49 1.41 3hiqB1 ILE 181 HG13 0.18 -0.06 -0.11 -0.04 1.21 1.18 3hiqB1 ILE 181 HG23 0.13 -0.02 -0.24 -0.04 0.93 0.76 3hiqB1 ILE 181 HD13 -0.01 0.02 -0.10 -0.04 0.88 0.75 3hiqB1 GLU 182 H 0.13 0.58 0.09 -0.55 8.60 8.85 3hiqB1 GLU 182 HA 0.22 -0.02 0.41 -0.75 4.29 4.15 3hiqB1 GLU 182 HB2 0.01 0.18 0.15 -0.04 2.09 2.38 3hiqB1 GLU 182 HB3 0.04 0.07 0.23 -0.04 1.99 2.29 3hiqB1 GLU 182 HG2 0.04 -0.07 -0.22 -0.04 2.34 2.05 3hiqB1 GLU 182 HG3 -0.09 -0.05 -0.01 -0.04 2.34 2.16 3hiqB1 ASN 183 H 0.06 0.85 -0.23 -0.55 8.53 8.67 3hiqB1 ASN 183 HA 0.03 -0.03 0.34 -0.75 4.76 4.34 3hiqB1 ASN 183 HB2 -0.06 0.15 0.09 -0.04 2.88 3.02 3hiqB1 ASN 183 HB3 -0.04 -0.06 -0.02 -0.04 2.79 2.62 3hiqB1 ASN 183 HD21 0.01 -0.02 -0.07 -0.04 7.03 6.90 3hiqB1 ASN 183 HD22 -0.02 -0.01 -0.07 -0.04 7.74 7.59 3hiqB1 LEU 184 H -0.01 0.49 -0.10 -0.55 8.37 8.21 3hiqB1 LEU 184 HA -0.04 0.01 0.41 -0.75 4.35 3.98 3hiqB1 LEU 184 HB2 0.02 0.13 0.19 -0.04 1.64 1.94 3hiqB1 LEU 184 HB3 0.02 -0.03 -0.09 -0.04 1.64 1.50 3hiqB1 LEU 184 HG -0.19 0.04 0.03 -0.04 1.64 1.49 3hiqB1 LEU 184 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 3hiqB1 LEU 184 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.81 3hiqB1 VAL 185 H 0.11 0.60 -0.23 -0.55 8.24 8.17 3hiqB1 VAL 185 HA 0.07 0.00 0.37 -0.75 4.13 3.82 3hiqB1 VAL 185 HB 0.27 0.21 0.14 -0.04 2.12 2.69 3hiqB1 VAL 185 HG13 0.03 -0.04 -0.18 -0.04 0.97 0.74 3hiqB1 VAL 185 HG23 0.08 -0.01 -0.07 -0.04 0.95 0.91 3hiqB1 LEU 186 H 0.16 0.64 -0.04 -0.55 8.37 8.58 3hiqB1 LEU 186 HA 0.16 -0.06 0.45 -0.75 4.35 4.15 3hiqB1 LEU 186 HB2 0.05 0.15 0.19 -0.04 1.64 1.99 3hiqB1 LEU 186 HB3 -0.01 -0.08 0.02 -0.04 1.64 1.53 3hiqB1 LEU 186 HG 0.17 0.22 0.04 -0.04 1.64 2.04 3hiqB1 LEU 186 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 3hiqB1 LEU 186 HD23 -0.07 -0.03 0.06 -0.04 0.89 0.80 3hiqB1 ASN 187 H 0.05 0.68 -0.15 -0.55 8.53 8.57 3hiqB1 ASN 187 HA 0.03 -0.00 0.34 -0.75 4.76 4.37 3hiqB1 ASN 187 HB2 0.00 0.11 0.13 -0.04 2.88 3.08 3hiqB1 ASN 187 HB3 -0.00 -0.06 0.06 -0.04 2.79 2.75 3hiqB1 ASN 187 HD21 -0.04 -0.05 -0.05 -0.04 7.03 6.84 3hiqB1 ASN 187 HD22 -0.04 -0.03 -0.06 -0.04 7.74 7.57 3hiqB1 ASN 188 H 0.08 0.37 -0.54 -0.55 8.53 7.90 3hiqB1 ASN 188 HA 0.03 0.12 0.85 -0.75 4.76 5.01 3hiqB1 ASN 188 HB2 0.02 0.09 -0.04 -0.04 2.88 2.90 3hiqB1 ASN 188 HB3 0.00 -0.07 0.10 -0.04 2.79 2.78 3hiqB1 ASN 188 HD21 -0.01 -0.08 -0.06 -0.04 7.03 6.84 3hiqB1 ASN 188 HD22 0.01 0.52 0.04 -0.04 7.74 8.27 3hiqB1 PHE 189 H 0.21 0.45 -0.21 -0.55 8.34 8.24 3hiqB1 PHE 189 HA -0.04 -0.00 0.36 -0.75 4.62 4.18 3hiqB1 PHE 189 HB2 0.00 0.32 0.28 -0.04 3.15 3.71 3hiqB1 PHE 189 HB3 -0.01 -0.05 0.06 -0.04 3.06 3.02 3hiqB1 PHE 189 HD2 -0.02 0.08 -0.12 -0.04 7.28 7.18 3hiqB1 PHE 189 HE2 -0.14 0.16 -0.14 -0.04 7.38 7.22 3hiqB1 PHE 189 HZ -0.04 0.00 -0.31 -0.04 7.32 6.93 3hiqB1 ASP 190 H 0.10 0.08 -0.29 -0.55 8.40 7.75 3hiqB1 ASP 190 HA 0.02 0.20 0.53 -0.75 4.63 4.62 3hiqB1 ASP 190 HB2 0.07 0.00 0.03 -0.04 2.71 2.77 3hiqB1 ASP 190 HB3 0.05 0.00 0.10 -0.04 2.70 2.80 3hiqB1 THR 191 H -0.00 0.22 -0.17 -0.55 8.28 7.78 3hiqB1 THR 191 HA -0.01 0.12 0.56 -0.75 4.39 4.30 3hiqB1 THR 191 HB -0.01 -0.10 0.18 -0.04 4.32 4.34 3hiqB1 THR 191 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 3hiqB1 ALA 192 H -0.02 0.11 0.19 -0.55 8.40 8.13 3hiqB1 ALA 192 HA -0.04 0.13 0.56 -0.75 4.34 4.24 3hiqB1 ALA 192 HB3 -0.02 0.00 0.11 -0.04 1.41 1.46 3hiqB1 LYS 193 H -0.03 -0.01 -0.03 -0.55 8.42 7.79 3hiqB1 LYS 193 HA -0.03 0.14 0.38 -0.75 4.32 4.05 3hiqB1 LYS 193 HB2 -0.02 -0.12 0.10 -0.04 1.87 1.80 3hiqB1 LYS 193 HB3 -0.02 0.17 -0.10 -0.04 1.79 1.80 3hiqB1 LYS 193 HG2 -0.02 -0.03 -0.05 -0.04 1.46 1.32 3hiqB1 LYS 193 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.37 3hiqB1 LYS 193 HD2 -0.02 0.12 -0.04 -0.04 1.69 1.71 3hiqB1 LYS 193 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.60 3hiqB1 LYS 193 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3hiqB1 LYS 193 HE3 -0.02 0.02 -0.08 -0.04 2.99 2.87 3hiqB1 GLU 194 H -0.04 -0.10 -0.26 -0.55 8.60 7.65 3hiqB1 GLU 194 HA -0.04 0.23 0.35 -0.75 4.29 4.08 3hiqB1 GLU 194 HB2 -0.07 0.22 0.02 -0.04 2.09 2.23 3hiqB1 GLU 194 HB3 -0.08 -0.12 0.30 -0.04 1.99 2.05 3hiqB1 GLU 194 HG2 -0.12 0.18 -0.01 -0.04 2.34 2.35 3hiqB1 GLU 194 HG3 -0.08 0.13 -0.46 -0.04 2.34 1.89 3hiqB1 VAL 195 H -0.04 0.62 0.37 -0.55 8.24 8.64 3hiqB1 VAL 195 HA -0.02 0.10 0.65 -0.75 4.13 4.11 3hiqB1 VAL 195 HB -0.01 -0.09 0.21 -0.04 2.12 2.18 3hiqB1 VAL 195 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.76 3hiqB1 VAL 195 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.71 3hiqB1 GLU 196 H -0.02 0.26 0.05 -0.55 8.60 8.35 3hiqB1 GLU 196 HA -0.03 -0.18 0.49 -0.75 4.29 3.82 3hiqB1 GLU 196 HB2 -0.03 0.18 -0.34 -0.04 2.09 1.86 3hiqB1 GLU 196 HB3 -0.02 -0.00 -0.16 -0.04 1.99 1.76 3hiqB1 GLU 196 HG2 -0.02 -0.05 -0.25 -0.04 2.34 1.98 3hiqB1 GLU 196 HG3 -0.02 0.07 -0.02 -0.04 2.34 2.32 3hiqB1 PRO 197 HA -0.03 0.22 0.39 -0.51 4.44 4.51 3hiqB1 PRO 197 HB2 -0.03 0.06 -0.10 -0.04 2.28 2.16 3hiqB1 PRO 197 HB3 -0.03 0.08 0.05 -0.04 2.02 2.07 3hiqB1 PRO 197 HG2 -0.03 -0.04 -0.03 -0.04 2.03 1.89 3hiqB1 PRO 197 HG3 -0.03 0.01 0.03 -0.04 2.03 2.00 3hiqB1 PRO 197 HD2 -0.02 0.10 0.48 -0.04 3.68 4.20 3hiqB1 PRO 197 HD3 -0.02 0.09 0.01 -0.04 3.65 3.68 3hiqB1 VAL 198 H -0.04 0.28 0.14 -0.55 8.24 8.08 3hiqB1 VAL 198 HA -0.02 0.08 0.51 -0.75 4.13 3.94 3hiqB1 VAL 198 HB -0.06 -0.13 -0.02 -0.04 2.12 1.87 3hiqB1 VAL 198 HG13 -0.05 0.02 -0.16 -0.04 0.97 0.75 3hiqB1 VAL 198 HG23 -0.04 0.02 -0.05 -0.04 0.95 0.84 3hiqB1 PRO 199 HA -0.04 0.13 0.35 -0.51 4.44 4.36 3hiqB1 PRO 199 HB2 0.00 -0.19 -0.02 -0.04 2.28 2.03 3hiqB1 PRO 199 HB3 -0.04 0.06 0.09 -0.04 2.02 2.10 3hiqB1 PRO 199 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 3hiqB1 PRO 199 HG3 -0.02 0.17 0.06 -0.04 2.03 2.20 3hiqB1 PRO 199 HD2 0.01 -0.00 0.14 -0.04 3.68 3.79 3hiqB1 PRO 199 HD3 -0.01 0.28 0.27 -0.04 3.65 4.15 3hiqB1 ASP 200 H -0.07 0.20 0.12 -0.55 8.40 8.11 3hiqB1 ASP 200 HA -0.07 0.11 0.27 -0.75 4.63 4.18 3hiqB1 ASP 200 HB2 -0.08 -0.01 0.05 -0.04 2.71 2.62 3hiqB1 ASP 200 HB3 -0.06 0.03 -0.07 -0.04 2.70 2.56 3hiqB1 ARG 201 H -0.13 0.12 -0.18 -0.55 8.46 7.72 3hiqB1 ARG 201 HA -0.06 0.09 0.37 -0.75 4.34 3.98 3hiqB1 ARG 201 HB2 -0.19 0.01 -0.02 -0.04 1.90 1.65 3hiqB1 ARG 201 HB3 -0.67 0.08 -0.04 -0.04 1.80 1.13 3hiqB1 ARG 201 HG2 -0.63 0.02 -0.05 -0.04 1.67 0.97 3hiqB1 ARG 201 HG3 -0.34 -0.07 0.00 -0.04 1.67 1.23 3hiqB1 ARG 201 HD2 -0.46 0.01 -0.02 -0.04 3.22 2.71 3hiqB1 ARG 201 HD3 -1.40 0.05 -0.03 -0.04 3.22 1.80 3hiqB1 VAL 202 H -0.04 0.15 -0.41 -0.55 8.24 7.40 3hiqB1 VAL 202 HA -0.16 0.06 0.32 -0.75 4.13 3.60 3hiqB1 VAL 202 HB -0.03 0.22 -0.00 -0.04 2.12 2.27 3hiqB1 VAL 202 HG13 -0.04 -0.00 -0.21 -0.04 0.97 0.68 3hiqB1 VAL 202 HG23 0.15 -0.01 -0.05 -0.04 0.95 1.00 3hiqB1 ILE 203 H -0.09 0.38 -0.23 -0.55 8.25 7.76 3hiqB1 ILE 203 HA -0.14 -0.02 0.26 -0.75 4.18 3.52 3hiqB1 ILE 203 HB -0.10 0.18 -0.02 -0.04 1.89 1.90 3hiqB1 ILE 203 HG12 -0.09 0.21 -0.11 -0.04 1.49 1.46 3hiqB1 ILE 203 HG13 -0.11 0.00 -0.09 -0.04 1.21 0.97 3hiqB1 ILE 203 HG23 -0.19 -0.02 -0.17 -0.04 0.93 0.51 3hiqB1 ILE 203 HD13 -0.14 -0.04 -0.11 -0.04 0.88 0.54 3hiqB1 ILE 204 H -0.06 0.44 -0.44 -0.55 8.25 7.64 3hiqB1 ILE 204 HA -0.03 -0.00 0.26 -0.75 4.18 3.66 3hiqB1 ILE 204 HB 0.11 0.05 0.05 -0.04 1.89 2.05 3hiqB1 ILE 204 HG12 0.01 -0.11 -0.25 -0.04 1.49 1.10 3hiqB1 ILE 204 HG13 -0.02 0.11 -0.11 -0.04 1.21 1.15 3hiqB1 ILE 204 HG23 0.12 -0.01 -0.33 -0.04 0.93 0.68 3hiqB1 ILE 204 HD13 0.08 0.00 -0.28 -0.04 0.88 0.65 3hiqB1 LEU 205 H -0.11 0.75 -0.07 -0.55 8.37 8.40 3hiqB1 LEU 205 HA -0.15 -0.01 0.43 -0.75 4.35 3.87 3hiqB1 LEU 205 HB2 -0.48 0.13 0.18 -0.04 1.64 1.43 3hiqB1 LEU 205 HB3 -1.36 -0.05 -0.07 -0.04 1.64 0.13 3hiqB1 LEU 205 HG -0.06 0.07 -0.02 -0.04 1.64 1.58 3hiqB1 LEU 205 HD13 -0.61 -0.00 -0.05 -0.04 0.93 0.23 3hiqB1 LEU 205 HD23 -0.12 -0.02 -0.03 -0.04 0.89 0.68 3hiqB1 GLU 206 H -0.18 0.64 -0.11 -0.55 8.60 8.40 3hiqB1 GLU 206 HA 0.06 0.02 0.42 -0.75 4.29 4.04 3hiqB1 GLU 206 HB2 -0.03 0.07 0.06 -0.04 2.09 2.15 3hiqB1 GLU 206 HB3 0.17 -0.05 0.07 -0.04 1.99 2.14 3hiqB1 GLU 206 HG2 -0.03 -0.03 -0.00 -0.04 2.34 2.24 3hiqB1 GLU 206 HG3 -0.13 0.27 -0.06 -0.04 2.34 2.37 3hiqB1 ASN 207 H 0.02 0.38 -0.53 -0.55 8.53 7.84 3hiqB1 ASN 207 HA 0.17 0.03 0.55 -0.75 4.76 4.75 3hiqB1 ASN 207 HB2 0.03 -0.04 0.15 -0.04 2.88 2.98 3hiqB1 ASN 207 HB3 0.04 0.23 0.18 -0.04 2.79 3.19 3hiqB1 ASN 207 HD21 0.29 -0.04 0.12 -0.04 7.03 7.35 3hiqB1 ASN 207 HD22 0.25 -0.00 0.10 -0.04 7.74 8.05 3hiqB1 ASN 208 H 0.17 0.57 -0.37 -0.55 8.53 8.35 3hiqB1 ASN 208 HA 0.12 0.16 1.12 -0.75 4.76 5.41 3hiqB1 ASN 208 HB2 0.06 0.14 0.06 -0.04 2.88 3.10 3hiqB1 ASN 208 HB3 0.04 -0.14 0.16 -0.04 2.79 2.81 3hiqB1 ASN 208 HD21 0.02 0.13 0.11 -0.04 7.03 7.25 3hiqB1 ASN 208 HD22 0.02 0.68 0.03 -0.04 7.74 8.44 3hiqB1 TRP 209 H 0.47 0.30 0.00 -0.55 7.97 8.20 3hiqB1 TRP 209 HA 0.32 0.08 0.41 -0.75 4.62 4.68 3hiqB1 TRP 209 HB2 0.44 0.11 0.15 -0.04 3.23 3.88 3hiqB1 TRP 209 HB3 0.17 -0.01 0.14 -0.04 3.23 3.49 3hiqB1 TRP 209 HD1 -0.36 -0.03 0.10 -0.04 7.22 6.89 3hiqB1 TRP 209 HE1 -0.23 0.45 0.28 -0.04 10.20 10.66 3hiqB1 TRP 209 HE3 0.08 -0.04 0.01 -0.04 7.59 7.60 3hiqB1 TRP 209 HZ2 -0.04 0.13 -0.34 -0.04 7.44 7.16 3hiqB1 TRP 209 HZ3 0.05 0.03 0.09 -0.04 7.13 7.26 3hiqB1 TRP 209 HH2 0.01 0.03 -0.06 -0.04 7.19 7.13 3hiqB1 GLY 210 H 0.15 0.15 -0.16 -0.55 8.43 8.03 3hiqB1 GLY 210 HA2 -0.33 0.09 0.38 -0.51 4.01 3.64 3hiqB1 GLY 210 HA3 -0.08 0.08 0.27 -0.51 4.01 3.77 3hiqB1 LEU 211 H 0.02 0.10 -0.16 -0.55 8.37 7.78 3hiqB1 LEU 211 HA -0.07 0.05 0.44 -0.75 4.35 4.02 3hiqB1 LEU 211 HB2 -0.01 -0.01 0.14 -0.04 1.64 1.71 3hiqB1 LEU 211 HB3 -0.02 0.12 0.14 -0.04 1.64 1.84 3hiqB1 LEU 211 HG -0.06 0.02 0.02 -0.04 1.64 1.58 3hiqB1 LEU 211 HD13 -0.13 0.00 -0.11 -0.04 0.93 0.65 3hiqB1 LEU 211 HD23 -0.11 -0.01 0.03 -0.04 0.89 0.75 3hiqB1 LEU 212 H 0.05 0.61 -0.18 -0.55 8.37 8.31 3hiqB1 LEU 212 HA -0.07 0.02 0.41 -0.75 4.35 3.95 3hiqB1 LEU 212 HB2 0.26 0.13 0.15 -0.04 1.64 2.13 3hiqB1 LEU 212 HB3 0.31 -0.04 -0.02 -0.04 1.64 1.85 3hiqB1 LEU 212 HG 0.00 0.01 -0.00 -0.04 1.64 1.61 3hiqB1 LEU 212 HD13 0.22 -0.00 -0.10 -0.04 0.93 1.01 3hiqB1 LEU 212 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.68 3hiqB1 SER 213 H -0.03 0.63 0.02 -0.55 8.46 8.54 3hiqB1 SER 213 HA -0.03 0.02 0.51 -0.75 4.49 4.24 3hiqB1 SER 213 HB2 -0.25 0.04 0.16 -0.04 3.95 3.86 3hiqB1 SER 213 HB3 -0.04 0.22 0.13 -0.04 3.93 4.20 3hiqB1 ARG 214 H -0.14 0.62 -0.15 -0.55 8.46 8.23 3hiqB1 ARG 214 HA -0.25 0.00 0.45 -0.75 4.34 3.79 3hiqB1 ARG 214 HB2 -0.12 0.00 0.15 -0.04 1.90 1.89 3hiqB1 ARG 214 HB3 -0.13 0.00 0.02 -0.04 1.80 1.65 3hiqB1 ARG 214 HG2 -0.15 -0.01 0.04 -0.04 1.67 1.51 3hiqB1 ARG 214 HG3 -0.14 0.07 0.05 -0.04 1.67 1.61 3hiqB1 ARG 214 HD2 -0.09 0.00 -0.05 -0.04 3.22 3.04 3hiqB1 ARG 214 HD3 -0.09 0.00 0.00 -0.04 3.22 3.09 3hiqB1 ALA 215 H -0.11 0.46 -0.25 -0.55 8.40 7.95 3hiqB1 ALA 215 HA -0.06 0.06 0.48 -0.75 4.34 4.07 3hiqB1 ALA 215 HB3 -0.24 0.01 0.06 -0.04 1.41 1.20 3hiqB1 ALA 216 H -0.07 0.50 -0.23 -0.55 8.40 8.05 3hiqB1 ALA 216 HA 0.02 -0.04 0.34 -0.75 4.34 3.91 3hiqB1 ALA 216 HB3 -0.55 0.05 0.06 -0.04 1.41 0.93 3hiqB1 LYS 217 H -0.46 0.38 -0.22 -0.55 8.42 7.56 3hiqB1 LYS 217 HA -0.56 -0.07 0.45 -0.75 4.32 3.38 3hiqB1 LYS 217 HB2 -1.13 -0.01 0.10 -0.04 1.87 0.79 3hiqB1 LYS 217 HB3 -0.42 0.13 0.09 -0.04 1.79 1.54 3hiqB1 LYS 217 HG2 -0.27 0.03 -0.13 -0.04 1.46 1.05 3hiqB1 LYS 217 HG3 -0.49 -0.04 0.10 -0.04 1.46 0.99 3hiqB1 LYS 217 HD2 -0.46 -0.09 -0.11 -0.04 1.69 0.99 3hiqB1 LYS 217 HD3 -0.24 0.05 -0.06 -0.04 1.68 1.38 3hiqB1 LYS 217 HE2 -0.11 0.01 -0.01 -0.04 2.99 2.85 3hiqB1 LYS 217 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 3hiqB1 THR 218 H -0.14 0.22 -0.33 -0.55 8.28 7.49 3hiqB1 THR 218 HA -0.08 0.20 0.91 -0.75 4.39 4.66 3hiqB1 THR 218 HB -0.05 -0.03 0.18 -0.04 4.32 4.37 3hiqB1 THR 218 HG23 -0.10 0.00 -0.03 -0.04 1.22 1.05 3hiqB1 ALA 219 H -0.05 0.21 -0.35 -0.55 8.40 7.66 3hiqB1 ALA 219 HA 0.01 0.03 0.60 -0.75 4.34 4.22 3hiqB1 ALA 219 HB3 -0.08 -0.01 -0.22 -0.04 1.41 1.06 3hiqB1 ASN 220 H -0.03 0.55 0.17 -0.55 8.53 8.67 3hiqB1 ASN 220 HA -0.02 0.15 0.89 -0.75 4.76 5.02 3hiqB1 ASN 220 HB2 -0.02 -0.00 0.16 -0.04 2.88 2.98 3hiqB1 ASN 220 HB3 -0.02 -0.02 0.05 -0.04 2.79 2.76 3hiqB1 ASN 220 HD21 -0.02 0.00 -0.03 -0.04 7.03 6.94 3hiqB1 ASN 220 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.65 3hiqB1 ASN 221 H -0.02 0.21 -0.05 -0.55 8.53 8.12 3hiqB1 ASN 221 HA -0.02 0.10 0.39 -0.75 4.76 4.48 3hiqB1 ASN 221 HB2 -0.02 0.11 -0.13 -0.04 2.88 2.80 3hiqB1 ASN 221 HB3 -0.02 -0.01 0.20 -0.04 2.79 2.92 3hiqB1 ASN 221 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.95 3hiqB1 ASN 221 HD22 -0.01 0.03 -0.11 -0.04 7.74 7.60 3hiqB1 GLY 222 H -0.07 0.41 -0.27 -0.55 8.43 7.95 3hiqB1 GLY 222 HA2 -0.11 -0.06 0.26 -0.51 4.01 3.59 3hiqB1 GLY 222 HA3 -0.08 0.11 0.55 -0.51 4.01 4.08 3hiqB1 VAL 223 H -0.09 0.61 -0.49 -0.55 8.24 7.72 3hiqB1 VAL 223 HA -0.19 0.11 0.98 -0.75 4.13 4.29 3hiqB1 VAL 223 HB -0.04 0.07 0.16 -0.04 2.12 2.26 3hiqB1 VAL 223 HG13 -0.00 0.06 -0.05 -0.04 0.97 0.93 3hiqB1 VAL 223 HG23 -0.04 0.00 -0.04 -0.04 0.95 0.83 3hiqB1 PHE 224 H -0.33 0.32 0.14 -0.55 8.34 7.92 3hiqB1 PHE 224 HA -0.04 0.01 0.36 -0.75 4.62 4.20 3hiqB1 PHE 224 HB2 -0.03 0.01 -0.14 -0.04 3.15 2.95 3hiqB1 PHE 224 HB3 -0.04 0.06 -0.09 -0.04 3.06 2.95 3hiqB1 PHE 224 HD2 -0.05 0.04 -0.42 -0.04 7.28 6.82 3hiqB1 PHE 224 HE2 -0.04 0.04 -0.30 -0.04 7.38 7.03 3hiqB1 PHE 224 HZ 0.04 -0.02 -0.17 -0.04 7.32 7.13 3hiqB1 GLN 225 H 0.11 0.14 0.10 -0.55 8.47 8.27 3hiqB1 GLN 225 HA 0.03 0.07 0.49 -0.75 4.36 4.19 3hiqB1 GLN 225 HB2 0.01 0.19 0.12 -0.04 2.15 2.43 3hiqB1 GLN 225 HB3 0.01 -0.07 0.03 -0.04 2.02 1.95 3hiqB1 GLN 225 HG2 0.00 -0.04 -0.05 -0.04 2.40 2.27 3hiqB1 GLN 225 HG3 0.00 0.00 0.11 -0.04 2.39 2.46 3hiqB1 GLN 225 HE21 -0.02 -0.04 0.04 -0.04 6.97 6.91 3hiqB1 GLN 225 HE22 -0.01 -0.01 0.05 -0.04 7.69 7.67 3hiqB1 THR 226 H 0.06 0.09 -0.24 -0.55 8.28 7.64 3hiqB1 THR 226 HA 0.02 0.21 0.76 -0.75 4.39 4.63 3hiqB1 THR 226 HB -0.03 -0.06 0.02 -0.04 4.32 4.22 3hiqB1 THR 226 HG23 -0.01 0.05 -0.01 -0.04 1.22 1.21 3hiqB1 PRO 227 HA 0.07 0.11 0.57 -0.51 4.44 4.68 3hiqB1 PRO 227 HB2 0.01 -0.04 -0.10 -0.04 2.28 2.11 3hiqB1 PRO 227 HB3 0.03 -0.00 -0.00 -0.04 2.02 2.01 3hiqB1 PRO 227 HG2 0.02 0.00 0.03 -0.04 2.03 2.05 3hiqB1 PRO 227 HG3 0.04 0.05 0.06 -0.04 2.03 2.13 3hiqB1 PRO 227 HD2 0.01 0.06 0.14 -0.04 3.68 3.85 3hiqB1 PRO 227 HD3 0.03 0.21 0.13 -0.04 3.65 3.99 3hiqB1 LEU 228 H -0.09 0.70 0.42 -0.55 8.37 8.85 3hiqB1 LEU 228 HA -0.12 0.17 0.91 -0.75 4.35 4.56 3hiqB1 LEU 228 HB2 -0.35 -0.08 0.09 -0.04 1.64 1.26 3hiqB1 LEU 228 HB3 -0.23 -0.02 -0.06 -0.04 1.64 1.29 3hiqB1 LEU 228 HG -0.52 0.09 -0.10 -0.04 1.64 1.08 3hiqB1 LEU 228 HD13 -0.71 -0.03 -0.10 -0.04 0.93 0.05 3hiqB1 LEU 228 HD23 -0.19 0.03 -0.09 -0.04 0.89 0.60 3hiqB1 VAL 229 H -0.06 0.23 0.06 -0.55 8.24 7.91 3hiqB1 VAL 229 HA -0.02 0.09 0.80 -0.75 4.13 4.24 3hiqB1 VAL 229 HB -0.01 0.00 0.14 -0.04 2.12 2.20 3hiqB1 VAL 229 HG13 0.02 0.00 -0.15 -0.04 0.97 0.81 3hiqB1 VAL 229 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.78 3hiqB1 LEU 230 H -0.06 0.72 0.11 -0.55 8.37 8.59 3hiqB1 LEU 230 HA -0.04 0.09 0.49 -0.75 4.35 4.13 3hiqB1 LEU 230 HB2 -0.04 0.06 0.09 -0.04 1.64 1.71 3hiqB1 LEU 230 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 3hiqB1 LEU 230 HG -0.27 0.05 -0.06 -0.04 1.64 1.31 3hiqB1 LEU 230 HD13 -0.36 -0.00 -0.09 -0.04 0.93 0.44 3hiqB1 LEU 230 HD23 -0.13 0.00 -0.11 -0.04 0.89 0.61 3hiqB1 THR 231 H 0.02 0.28 0.20 -0.55 8.28 8.23 3hiqB1 THR 231 HA 0.04 0.21 0.80 -0.75 4.39 4.68 3hiqB1 THR 231 HB 0.02 0.02 -0.09 -0.04 4.32 4.23 3hiqB1 THR 231 HG23 0.04 -0.04 -0.25 -0.04 1.22 0.93 3hiqB1 SER 232 H 0.00 0.34 0.11 -0.55 8.46 8.36 3hiqB1 SER 232 HA 0.01 0.14 0.51 -0.75 4.49 4.40 3hiqB1 SER 232 HB2 -0.06 0.22 -0.06 -0.04 3.95 4.01 3hiqB1 SER 232 HB3 -0.11 -0.02 -0.08 -0.04 3.93 3.68 3hiqB1 TYR 233 H 0.18 0.23 0.11 -0.55 8.29 8.25 3hiqB1 TYR 233 HA 0.01 0.08 0.32 -0.75 4.56 4.22 3hiqB1 TYR 233 HB2 0.02 0.05 0.08 -0.04 3.06 3.17 3hiqB1 TYR 233 HB3 0.02 0.03 0.12 -0.04 2.98 3.11 3hiqB1 TYR 233 HD2 0.03 0.04 -0.10 -0.04 7.15 7.08 3hiqB1 TYR 233 HE2 0.05 0.02 -0.01 -0.04 6.85 6.87 3hiqB1 ALA 234 H -0.70 -0.04 -0.65 -0.55 8.40 6.47 3hiqB1 ALA 234 HA -0.17 0.15 0.49 -0.75 4.34 4.06 3hiqB1 ALA 234 HB3 -0.51 -0.02 0.02 -0.04 1.41 0.86 3hiqB1 VAL 235 H -0.14 0.37 -0.30 -0.55 8.24 7.62 3hiqB1 VAL 235 HA -0.05 0.21 0.51 -0.75 4.13 4.04 3hiqB1 VAL 235 HB -0.04 -0.00 0.09 -0.04 2.12 2.13 3hiqB1 VAL 235 HG13 -0.08 -0.03 -0.11 -0.04 0.97 0.71 3hiqB1 VAL 235 HG23 -0.06 -0.03 0.01 -0.04 0.95 0.82 3hiqB1 PRO 236 HA 0.02 -0.02 0.34 -0.51 4.44 4.27 3hiqB1 PRO 236 HB2 0.02 0.02 -0.04 -0.04 2.28 2.24 3hiqB1 PRO 236 HB3 0.03 0.04 0.10 -0.04 2.02 2.14 3hiqB1 PRO 236 HG2 0.00 0.01 0.05 -0.04 2.03 2.06 3hiqB1 PRO 236 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 3hiqB1 PRO 236 HD2 -0.02 0.11 -0.05 -0.04 3.68 3.68 3hiqB1 PRO 236 HD3 -0.00 0.30 -0.12 -0.04 3.65 3.79 3hiqB1 GLY 237 H 0.02 0.11 0.14 -0.55 8.43 8.15 3hiqB1 GLY 237 HA2 0.01 -0.02 0.32 -0.51 4.01 3.82 3hiqB1 GLY 237 HA3 0.01 0.14 0.55 -0.51 4.01 4.20 3hiqB1 VAL 238 H 0.00 0.41 -0.29 -0.55 8.24 7.82 3hiqB1 VAL 238 HA 0.01 0.11 0.75 -0.75 4.13 4.24 3hiqB1 VAL 238 HB -0.01 0.10 0.08 -0.04 2.12 2.25 3hiqB1 VAL 238 HG13 -0.00 -0.04 -0.20 -0.04 0.97 0.69 3hiqB1 VAL 238 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 3hiqB1 GLU 239 H 0.04 0.22 0.15 -0.55 8.60 8.47 3hiqB1 GLU 239 HA 0.08 0.34 0.84 -0.75 4.29 4.80 3hiqB1 GLU 239 HB2 0.05 -0.02 0.06 -0.04 2.09 2.14 3hiqB1 GLU 239 HB3 0.07 -0.05 -0.11 -0.04 1.99 1.86 3hiqB1 GLU 239 HG2 0.04 0.07 -0.11 -0.04 2.34 2.29 3hiqB1 GLU 239 HG3 0.03 0.01 -0.32 -0.04 2.34 2.02 3hiqB1 TRP 240 H 0.22 0.53 0.03 -0.55 7.97 8.20 3hiqB1 TRP 240 HA 0.00 0.17 0.86 -0.75 4.62 4.90 3hiqB1 TRP 240 HB2 -0.02 -0.03 -0.06 -0.04 3.23 3.07 3hiqB1 TRP 240 HB3 -0.03 -0.04 0.07 -0.04 3.23 3.18 3hiqB1 TRP 240 HD1 0.02 0.05 -0.03 -0.04 7.22 7.22 3hiqB1 TRP 240 HE1 0.06 0.02 -0.04 -0.04 10.20 10.19 3hiqB1 TRP 240 HE3 -0.12 -0.04 -0.07 -0.04 7.59 7.32 3hiqB1 TRP 240 HZ2 0.11 0.08 -0.02 -0.04 7.44 7.58 3hiqB1 TRP 240 HZ3 -0.42 0.01 -0.07 -0.04 7.13 6.61 3hiqB1 TRP 240 HH2 -0.04 0.12 0.02 -0.04 7.19 7.25 3hiqB1 ARG 241 H 0.28 0.18 0.03 -0.55 8.46 8.39 3hiqB1 ARG 241 HA -0.02 0.23 0.93 -0.75 4.34 4.73 3hiqB1 ARG 241 HB2 0.07 -0.03 0.03 -0.04 1.90 1.93 3hiqB1 ARG 241 HB3 0.10 -0.02 0.10 -0.04 1.80 1.94 3hiqB1 ARG 241 HG2 0.03 0.01 -0.24 -0.04 1.67 1.42 3hiqB1 ARG 241 HG3 0.01 0.01 -0.19 -0.04 1.67 1.45 3hiqB1 ARG 241 HD2 0.03 -0.01 -0.08 -0.04 3.22 3.13 3hiqB1 ARG 241 HD3 0.05 -0.02 -0.06 -0.04 3.22 3.15 3hiqB1 VAL 242 H -0.13 0.90 0.47 -0.55 8.24 8.93 3hiqB1 VAL 242 HA -0.02 0.19 1.02 -0.75 4.13 4.56 3hiqB1 VAL 242 HB -0.05 -0.08 0.08 -0.04 2.12 2.03 3hiqB1 VAL 242 HG13 -1.00 0.01 -0.30 -0.04 0.97 -0.36 3hiqB1 VAL 242 HG23 -0.32 0.01 -0.05 -0.04 0.95 0.56 3hiqB1 THR 243 H 0.11 0.01 0.24 -0.55 8.28 8.09 3hiqB1 THR 243 HA 0.21 0.20 0.94 -0.75 4.39 4.99 3hiqB1 THR 243 HB 0.06 0.07 0.07 -0.04 4.32 4.48 3hiqB1 THR 243 HG23 0.06 0.01 -0.16 -0.04 1.22 1.09 3hiqB1 THR 244 H 0.09 -0.01 0.24 -0.55 8.28 8.05 3hiqB1 THR 244 HA -0.46 0.33 1.16 -0.75 4.39 4.67 3hiqB1 THR 244 HB -0.12 0.10 0.16 -0.04 4.32 4.41 3hiqB1 THR 244 HG23 -0.03 0.02 -0.18 -0.04 1.22 0.99 3hiqB1 VAL 245 H -0.40 0.72 0.32 -0.55 8.24 8.33 3hiqB1 VAL 245 HA 0.01 0.08 0.39 -0.75 4.13 3.85 3hiqB1 VAL 245 HB -0.06 0.02 0.15 -0.04 2.12 2.19 3hiqB1 VAL 245 HG13 0.31 0.01 -0.10 -0.04 0.97 1.14 3hiqB1 VAL 245 HG23 -0.18 0.04 -0.05 -0.04 0.95 0.72 3hiqB1 ALA 246 H -0.03 0.16 -0.07 -0.55 8.40 7.91 3hiqB1 ALA 246 HA 0.06 0.08 0.35 -0.75 4.34 4.08 3hiqB1 ALA 246 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 3hiqB1 GLU 247 H 0.07 0.20 -0.56 -0.55 8.60 7.77 3hiqB1 GLU 247 HA 0.22 0.08 0.18 -0.75 4.29 4.02 3hiqB1 GLU 247 HB2 0.08 0.15 0.11 -0.04 2.09 2.39 3hiqB1 GLU 247 HB3 0.19 0.03 0.01 -0.04 1.99 2.18 3hiqB1 GLU 247 HG2 0.19 0.06 0.03 -0.04 2.34 2.58 3hiqB1 GLU 247 HG3 0.10 -0.07 0.03 -0.04 2.34 2.36 3hiqB1 VAL 248 H 0.15 0.34 -0.25 -0.55 8.24 7.93 3hiqB1 VAL 248 HA 0.17 0.16 0.72 -0.75 4.13 4.43 3hiqB1 VAL 248 HB 0.19 -0.02 0.04 -0.04 2.12 2.29 3hiqB1 VAL 248 HG13 -0.30 -0.01 -0.11 -0.04 0.97 0.52 3hiqB1 VAL 248 HG23 0.26 0.00 -0.03 -0.04 0.95 1.14 3hiqB1 GLU 249 H 0.19 0.30 -0.19 -0.55 8.60 8.36 3hiqB1 GLU 249 HA 0.14 0.09 0.32 -0.75 4.29 4.08 3hiqB1 GLU 249 HB2 0.45 0.05 -0.28 -0.04 2.09 2.27 3hiqB1 GLU 249 HB3 0.21 -0.13 0.08 -0.04 1.99 2.11 3hiqB1 GLU 249 HG2 0.13 0.02 0.01 -0.04 2.34 2.46 3hiqB1 GLU 249 HG3 0.25 0.16 -0.12 -0.04 2.34 2.59 3hiqB1 ILE 250 H 0.05 0.09 -0.07 -0.55 8.25 7.77 3hiqB1 ILE 250 HA -0.11 0.10 0.50 -0.75 4.18 3.91 3hiqB1 ILE 250 HB -0.38 -0.05 0.00 -0.04 1.89 1.43 3hiqB1 ILE 250 HG12 0.10 -0.08 -0.12 -0.04 1.49 1.35 3hiqB1 ILE 250 HG13 -0.08 -0.02 -0.08 -0.04 1.21 0.99 3hiqB1 ILE 250 HG23 -0.85 0.06 -0.46 -0.04 0.93 -0.37 3hiqB1 ILE 250 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 3hiqB1 GLY 251 H -0.25 0.70 0.40 -0.55 8.43 8.73 3hiqB1 GLY 251 HA2 -0.09 0.01 0.67 -0.51 4.01 4.10 3hiqB1 GLY 251 HA3 -0.13 0.27 0.15 -0.51 4.01 3.79 3hiqB1 ILE 252 H -0.18 0.39 0.19 -0.55 8.25 8.11 3hiqB1 ILE 252 HA -0.11 0.26 0.47 -0.75 4.18 4.05 3hiqB1 ILE 252 HB -0.05 0.09 -0.22 -0.04 1.89 1.67 3hiqB1 ILE 252 HG12 0.11 0.02 -0.34 -0.04 1.49 1.25 3hiqB1 ILE 252 HG13 0.02 0.02 -0.60 -0.04 1.21 0.61 3hiqB1 ILE 252 HG23 -0.01 0.01 -0.23 -0.04 0.93 0.65 3hiqB1 ILE 252 HD13 -0.00 -0.00 -0.29 -0.04 0.88 0.54 3hiqB1 PHE 253 H 0.07 0.61 0.20 -0.55 8.34 8.67 3hiqB1 PHE 253 HA 0.17 0.02 0.71 -0.75 4.62 4.77 3hiqB1 PHE 253 HB2 -0.07 0.04 0.15 -0.04 3.15 3.22 3hiqB1 PHE 253 HB3 0.11 0.13 0.04 -0.04 3.06 3.30 3hiqB1 PHE 253 HD2 0.03 0.05 -0.03 -0.04 7.28 7.29 3hiqB1 PHE 253 HE2 0.13 -0.03 -0.13 -0.04 7.38 7.30 3hiqB1 PHE 253 HZ 0.12 -0.08 -0.06 -0.04 7.32 7.26 3hiqB1 LEU 254 H -0.67 0.07 0.17 -0.55 8.37 7.39 3hiqB1 LEU 254 HA -0.22 0.15 0.64 -0.75 4.35 4.17 3hiqB1 LEU 254 HB2 -1.92 -0.01 0.11 -0.04 1.64 -0.22 3hiqB1 LEU 254 HB3 -0.62 -0.10 0.05 -0.04 1.64 0.93 3hiqB1 LEU 254 HG -0.24 0.15 -0.23 -0.04 1.64 1.28 3hiqB1 LEU 254 HD13 -0.23 0.03 0.09 -0.04 0.93 0.78 3hiqB1 LEU 254 HD23 -0.32 -0.04 -0.04 -0.04 0.89 0.45 3hiqB1 ASN 255 H -0.03 0.24 0.13 -0.55 8.53 8.33 3hiqB1 ASN 255 HA 0.11 0.07 0.70 -0.75 4.76 4.89 3hiqB1 ASN 255 HB2 -0.01 0.37 -0.02 -0.04 2.88 3.19 3hiqB1 ASN 255 HB3 -0.00 -0.05 0.04 -0.04 2.79 2.73 3hiqB1 ASN 255 HD21 -0.00 -0.08 0.00 -0.04 7.03 6.91 3hiqB1 ASN 255 HD22 -0.04 0.61 0.06 -0.04 7.74 8.33 3hiqB1 VAL 256 H 0.16 0.19 0.07 -0.55 8.24 8.11 3hiqB1 VAL 256 HA -0.06 0.21 0.76 -0.75 4.13 4.28 3hiqB1 VAL 256 HB -0.12 0.00 0.13 -0.04 2.12 2.08 3hiqB1 VAL 256 HG13 -0.14 0.01 -0.24 -0.04 0.97 0.56 3hiqB1 VAL 256 HG23 -0.24 0.02 -0.13 -0.04 0.95 0.56 3hiqB1 ASP 257 H 0.06 0.06 -0.15 -0.55 8.40 7.83 3hiqB1 ASP 257 HA -0.02 0.14 0.44 -0.75 4.63 4.44 3hiqB1 ASP 257 HB2 0.02 0.04 -0.01 -0.04 2.71 2.71 3hiqB1 ASP 257 HB3 0.01 0.05 0.04 -0.04 2.70 2.75