============================================================================= 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 10 1.000 24.538 8.606 22.033 -99.200 -91.000 PHE 18 1.000 30.464 8.566 21.683 -99.200 -91.000 HIS 43 0.900 21.109 3.126 32.410 -99.200 -91.000 TYR 47 0.840 25.003 -0.147 32.747 -99.200 -91.000 PHE 54 1.000 32.050 3.552 25.984 -99.200 -91.000 PHE 65 1.000 27.031 11.891 26.156 -99.200 -91.000 PHE 75 1.000 23.155 21.097 21.386 -99.200 -91.000 TRP 85 1.040 23.729 20.175 13.053 -99.200 -91.000 TRP6 85 1.020 24.006 19.316 15.248 -99.200 -91.000 PHE 99 1.000 10.682 9.764 12.998 -99.200 -91.000 TYR 100 0.840 15.269 15.349 10.117 -99.200 -91.000 HIS 109 0.900 20.661 17.071 10.273 -99.200 -91.000 PHE 132 1.000 35.256 1.926 3.111 -99.200 -91.000 HIS 136 0.900 35.440 2.939 -0.606 -99.200 -91.000 PHE 167 1.000 30.898 -17.855 -10.403 -99.200 -91.000 HIS 178 0.900 17.050 -7.077 9.660 -99.200 -91.000 TYR 180 0.840 13.357 -8.478 18.654 -99.200 -91.000 HIS 191 0.900 4.348 0.068 12.010 -99.200 -91.000 PHE 271 1.000 32.187 -11.057 0.388 -99.200 -91.000 TYR 273 0.840 35.539 -18.431 2.426 -99.200 -91.000 TYR 288 0.840 35.072 -10.004 8.647 -99.200 -91.000 PHE 292 1.000 29.753 -16.968 0.150 -99.200 -91.000 TRP 313 1.040 25.956 -16.462 8.847 -99.200 -91.000 TRP6 313 1.020 23.978 -17.048 10.037 -99.200 -91.000 TYR 314 0.840 22.266 -8.603 7.149 -99.200 -91.000 TYR 320 0.840 23.954 0.785 7.947 -99.200 -91.000 TYR 330 0.840 36.970 7.330 0.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hq4R1 MET 1 HA -0.02 -0.02 0.18 -0.75 4.52 3.91 3hq4R1 MET 1 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 3hq4R1 MET 1 HB3 -0.01 -0.05 0.05 -0.04 2.03 1.97 3hq4R1 MET 1 HG2 -0.02 0.03 -0.23 -0.04 2.63 2.37 3hq4R1 MET 1 HG3 -0.01 -0.04 -0.04 -0.04 2.56 2.42 3hq4R1 MET 1 HE3 -0.02 -0.00 -0.14 -0.04 2.10 1.90 3hq4R1 ALA 2 H -0.02 0.04 0.08 -0.55 8.40 7.95 3hq4R1 ALA 2 HA -0.03 0.10 0.73 -0.75 4.34 4.39 3hq4R1 ALA 2 HB3 -0.03 -0.04 -0.02 -0.04 1.41 1.28 3hq4R1 VAL 3 H -0.04 0.73 0.23 -0.55 8.24 8.62 3hq4R1 VAL 3 HA -0.04 0.11 0.60 -0.75 4.13 4.05 3hq4R1 VAL 3 HB -0.05 -0.00 0.27 -0.04 2.12 2.30 3hq4R1 VAL 3 HG13 -0.06 -0.04 -0.17 -0.04 0.97 0.66 3hq4R1 VAL 3 HG23 -0.04 0.03 0.02 -0.04 0.95 0.92 3hq4R1 LYS 4 H -0.06 0.17 0.23 -0.55 8.42 8.21 3hq4R1 LYS 4 HA -0.06 0.21 0.87 -0.75 4.32 4.58 3hq4R1 LYS 4 HB2 -0.07 -0.03 0.31 -0.04 1.87 2.04 3hq4R1 LYS 4 HB3 -0.07 -0.02 0.03 -0.04 1.79 1.69 3hq4R1 LYS 4 HG2 -0.04 -0.04 -0.10 -0.04 1.46 1.24 3hq4R1 LYS 4 HG3 -0.04 0.09 0.05 -0.04 1.46 1.52 3hq4R1 LYS 4 HD2 -0.02 0.25 0.04 -0.04 1.69 1.92 3hq4R1 LYS 4 HD3 -0.02 -0.08 0.00 -0.04 1.68 1.54 3hq4R1 LYS 4 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 3hq4R1 LYS 4 HE3 -0.01 -0.09 -0.01 -0.04 2.99 2.84 3hq4R1 VAL 5 H -0.09 0.83 0.47 -0.55 8.24 8.90 3hq4R1 VAL 5 HA -0.16 0.27 0.94 -0.75 4.13 4.43 3hq4R1 VAL 5 HB -0.08 -0.02 -0.06 -0.04 2.12 1.92 3hq4R1 VAL 5 HG13 -0.08 -0.02 -0.18 -0.04 0.97 0.65 3hq4R1 VAL 5 HG23 -0.08 0.02 -0.19 -0.04 0.95 0.66 3hq4R1 ALA 6 H -0.31 0.60 0.44 -0.55 8.40 8.58 3hq4R1 ALA 6 HA -0.18 0.32 0.86 -0.75 4.34 4.59 3hq4R1 ALA 6 HB3 -0.95 -0.01 -0.07 -0.04 1.41 0.33 3hq4R1 ILE 7 H 0.03 0.57 0.28 -0.55 8.25 8.57 3hq4R1 ILE 7 HA 0.04 0.16 0.87 -0.75 4.18 4.50 3hq4R1 ILE 7 HB 0.23 -0.03 0.16 -0.04 1.89 2.21 3hq4R1 ILE 7 HG12 0.11 0.00 -0.09 -0.04 1.49 1.47 3hq4R1 ILE 7 HG13 0.13 0.01 -0.17 -0.04 1.21 1.13 3hq4R1 ILE 7 HG23 0.26 -0.01 -0.18 -0.04 0.93 0.96 3hq4R1 ILE 7 HD13 0.37 0.05 -0.06 -0.04 0.88 1.20 3hq4R1 ASN 8 H 0.07 0.78 0.27 -0.55 8.53 9.10 3hq4R1 ASN 8 HA 0.26 0.13 0.92 -0.75 4.76 5.31 3hq4R1 ASN 8 HB2 0.17 0.07 -0.03 -0.04 2.88 3.04 3hq4R1 ASN 8 HB3 0.16 -0.19 0.14 -0.04 2.79 2.86 3hq4R1 ASN 8 HD21 0.15 0.07 -0.08 -0.04 7.03 7.13 3hq4R1 ASN 8 HD22 0.23 -0.11 -0.06 -0.04 7.74 7.76 3hq4R1 GLY 9 H 0.22 0.75 0.17 -0.55 8.43 9.03 3hq4R1 GLY 9 HA2 0.19 -0.01 0.39 -0.51 4.01 4.07 3hq4R1 GLY 9 HA3 0.20 0.06 0.42 -0.51 4.01 4.18 3hq4R1 PHE 10 H 0.29 0.15 0.05 -0.55 8.34 8.27 3hq4R1 PHE 10 HA 0.07 0.13 0.47 -0.75 4.62 4.54 3hq4R1 PHE 10 HB2 0.09 -0.00 -0.05 -0.04 3.15 3.14 3hq4R1 PHE 10 HB3 0.03 -0.04 0.11 -0.04 3.06 3.12 3hq4R1 PHE 10 HD2 -0.00 -0.05 -0.10 -0.04 7.28 7.09 3hq4R1 PHE 10 HE2 -0.20 0.10 -0.11 -0.04 7.38 7.12 3hq4R1 PHE 10 HZ -0.65 0.06 -0.10 -0.04 7.32 6.59 3hq4R1 GLY 11 H 0.08 0.35 -0.49 -0.55 8.43 7.82 3hq4R1 GLY 11 HA2 0.01 0.21 0.43 -0.51 4.01 4.15 3hq4R1 GLY 11 HA3 0.06 0.03 0.28 -0.51 4.01 3.87 3hq4R1 ARG 12 H 0.02 0.15 0.15 -0.55 8.46 8.23 3hq4R1 ARG 12 HA -0.04 0.19 0.55 -0.75 4.34 4.29 3hq4R1 ARG 12 HB2 0.03 -0.07 0.19 -0.04 1.90 2.02 3hq4R1 ARG 12 HB3 0.01 0.03 0.06 -0.04 1.80 1.87 3hq4R1 ARG 12 HG2 0.02 -0.03 0.14 -0.04 1.67 1.77 3hq4R1 ARG 12 HG3 0.02 0.02 0.10 -0.04 1.67 1.77 3hq4R1 ARG 12 HD2 -0.02 0.05 0.02 -0.04 3.22 3.23 3hq4R1 ARG 12 HD3 0.00 0.05 0.05 -0.04 3.22 3.28 3hq4R1 ILE 13 H 0.06 0.11 0.01 -0.55 8.25 7.88 3hq4R1 ILE 13 HA 0.09 0.11 0.53 -0.75 4.18 4.16 3hq4R1 ILE 13 HB 0.12 -0.01 0.13 -0.04 1.89 2.09 3hq4R1 ILE 13 HG12 0.08 -0.08 0.12 -0.04 1.49 1.56 3hq4R1 ILE 13 HG13 0.12 0.12 0.09 -0.04 1.21 1.50 3hq4R1 ILE 13 HG23 0.22 0.03 -0.07 -0.04 0.93 1.07 3hq4R1 ILE 13 HD13 0.14 0.00 0.01 -0.04 0.88 0.99 3hq4R1 GLY 14 H 0.06 -0.01 -0.23 -0.55 8.43 7.70 3hq4R1 GLY 14 HA2 0.12 0.07 0.29 -0.51 4.01 3.98 3hq4R1 GLY 14 HA3 0.12 0.26 0.36 -0.51 4.01 4.23 3hq4R1 ARG 15 H -0.19 0.62 -0.30 -0.55 8.46 8.04 3hq4R1 ARG 15 HA -0.57 0.08 0.45 -0.75 4.34 3.54 3hq4R1 ARG 15 HB2 -0.30 0.03 -0.00 -0.04 1.90 1.59 3hq4R1 ARG 15 HB3 -0.49 0.04 -0.06 -0.04 1.80 1.25 3hq4R1 ARG 15 HG2 -2.45 -0.12 -0.15 -0.04 1.67 -1.08 3hq4R1 ARG 15 HG3 -0.62 0.16 -0.37 -0.04 1.67 0.79 3hq4R1 ARG 15 HD2 -0.50 0.03 -0.39 -0.04 3.22 2.31 3hq4R1 ARG 15 HD3 -0.41 -0.03 -0.13 -0.04 3.22 2.62 3hq4R1 LEU 16 H -0.04 0.40 -0.17 -0.55 8.37 8.02 3hq4R1 LEU 16 HA 0.03 0.11 0.58 -0.75 4.35 4.31 3hq4R1 LEU 16 HB2 0.03 0.02 0.04 -0.04 1.64 1.68 3hq4R1 LEU 16 HB3 0.03 -0.02 0.01 -0.04 1.64 1.61 3hq4R1 LEU 16 HG -0.02 0.20 0.10 -0.04 1.64 1.89 3hq4R1 LEU 16 HD13 0.02 -0.05 -0.07 -0.04 0.93 0.78 3hq4R1 LEU 16 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 3hq4R1 ALA 17 H 0.05 0.60 -0.21 -0.55 8.40 8.30 3hq4R1 ALA 17 HA 0.02 0.03 0.46 -0.75 4.34 4.10 3hq4R1 ALA 17 HB3 0.07 0.01 0.02 -0.04 1.41 1.47 3hq4R1 PHE 18 H 0.22 0.39 -0.33 -0.55 8.34 8.07 3hq4R1 PHE 18 HA 0.08 -0.00 0.33 -0.75 4.62 4.27 3hq4R1 PHE 18 HB2 0.32 -0.01 0.10 -0.04 3.15 3.52 3hq4R1 PHE 18 HB3 0.06 0.21 0.14 -0.04 3.06 3.43 3hq4R1 PHE 18 HD2 0.07 0.01 -0.22 -0.04 7.28 7.10 3hq4R1 PHE 18 HE2 -0.02 0.02 -0.11 -0.04 7.38 7.23 3hq4R1 PHE 18 HZ 0.06 0.03 -0.08 -0.04 7.32 7.29 3hq4R1 ARG 19 H 0.19 0.35 -0.22 -0.55 8.46 8.22 3hq4R1 ARG 19 HA 0.25 0.01 0.35 -0.75 4.34 4.19 3hq4R1 ARG 19 HB2 0.10 0.07 0.15 -0.04 1.90 2.18 3hq4R1 ARG 19 HB3 0.15 -0.02 -0.03 -0.04 1.80 1.86 3hq4R1 ARG 19 HG2 0.33 -0.04 0.02 -0.04 1.67 1.94 3hq4R1 ARG 19 HG3 0.12 0.15 0.08 -0.04 1.67 1.97 3hq4R1 ARG 19 HD2 0.09 -0.08 -0.01 -0.04 3.22 3.17 3hq4R1 ARG 19 HD3 0.19 -0.00 -0.02 -0.04 3.22 3.35 3hq4R1 ARG 20 H 0.03 0.57 -0.12 -0.55 8.46 8.39 3hq4R1 ARG 20 HA -0.02 0.01 0.38 -0.75 4.34 3.96 3hq4R1 ARG 20 HB2 -0.03 0.06 0.11 -0.04 1.90 1.99 3hq4R1 ARG 20 HB3 -0.05 -0.04 -0.05 -0.04 1.80 1.61 3hq4R1 ARG 20 HG2 0.00 0.12 0.00 -0.04 1.67 1.76 3hq4R1 ARG 20 HG3 -0.03 -0.06 -0.20 -0.04 1.67 1.34 3hq4R1 ARG 20 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.14 3hq4R1 ARG 20 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 3hq4R1 ILE 21 H -0.08 0.60 -0.15 -0.55 8.25 8.06 3hq4R1 ILE 21 HA -0.09 -0.02 0.33 -0.75 4.18 3.64 3hq4R1 ILE 21 HB -0.22 0.12 0.07 -0.04 1.89 1.82 3hq4R1 ILE 21 HG12 -0.08 -0.03 -0.04 -0.04 1.49 1.30 3hq4R1 ILE 21 HG13 -0.07 0.02 0.02 -0.04 1.21 1.14 3hq4R1 ILE 21 HG23 -0.16 -0.02 -0.23 -0.04 0.93 0.49 3hq4R1 ILE 21 HD13 -0.05 -0.04 -0.19 -0.04 0.88 0.56 3hq4R1 GLN 22 H -0.13 0.37 -0.50 -0.55 8.47 7.66 3hq4R1 GLN 22 HA -0.09 0.06 0.51 -0.75 4.36 4.09 3hq4R1 GLN 22 HB2 0.04 0.13 0.08 -0.04 2.15 2.36 3hq4R1 GLN 22 HB3 0.02 -0.10 0.12 -0.04 2.02 2.03 3hq4R1 GLN 22 HG2 -0.17 0.27 0.09 -0.04 2.40 2.55 3hq4R1 GLN 22 HG3 0.17 -0.14 -0.00 -0.04 2.39 2.38 3hq4R1 GLN 22 HE21 -0.08 -0.00 -0.00 -0.04 6.97 6.85 3hq4R1 GLN 22 HE22 0.01 -0.03 0.03 -0.04 7.69 7.66 3hq4R1 GLU 23 H -0.05 0.80 -0.23 -0.55 8.60 8.58 3hq4R1 GLU 23 HA -0.03 0.15 0.97 -0.75 4.29 4.62 3hq4R1 GLU 23 HB2 -0.04 0.10 0.15 -0.04 2.09 2.26 3hq4R1 GLU 23 HB3 -0.04 -0.09 0.12 -0.04 1.99 1.93 3hq4R1 GLU 23 HG2 -0.03 -0.08 0.04 -0.04 2.34 2.23 3hq4R1 GLU 23 HG3 -0.03 0.03 0.05 -0.04 2.34 2.35 3hq4R1 VAL 24 H -0.06 0.58 -0.20 -0.55 8.24 8.01 3hq4R1 VAL 24 HA -0.05 0.06 0.74 -0.75 4.13 4.13 3hq4R1 VAL 24 HB -0.07 0.03 0.13 -0.04 2.12 2.17 3hq4R1 VAL 24 HG13 -0.06 0.01 -0.08 -0.04 0.97 0.80 3hq4R1 VAL 24 HG23 -0.08 0.01 -0.18 -0.04 0.95 0.66 3hq4R1 GLU 25 H -0.03 0.10 0.16 -0.55 8.60 8.28 3hq4R1 GLU 25 HA -0.03 0.06 0.40 -0.75 4.29 3.97 3hq4R1 GLU 25 HB2 -0.02 0.02 0.13 -0.04 2.09 2.18 3hq4R1 GLU 25 HB3 -0.02 -0.01 0.10 -0.04 1.99 2.02 3hq4R1 GLU 25 HG2 -0.02 0.03 -0.09 -0.04 2.34 2.22 3hq4R1 GLU 25 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 3hq4R1 GLY 26 H -0.03 0.12 0.17 -0.55 8.43 8.14 3hq4R1 GLY 26 HA2 -0.03 -0.04 0.38 -0.51 4.01 3.82 3hq4R1 GLY 26 HA3 -0.03 0.08 0.33 -0.51 4.01 3.88 3hq4R1 LEU 27 H -0.05 0.46 -0.47 -0.55 8.37 7.76 3hq4R1 LEU 27 HA -0.06 0.12 0.56 -0.75 4.35 4.22 3hq4R1 LEU 27 HB2 -0.07 0.13 0.09 -0.04 1.64 1.76 3hq4R1 LEU 27 HB3 -0.08 -0.08 -0.10 -0.04 1.64 1.34 3hq4R1 LEU 27 HG -0.05 0.05 -0.08 -0.04 1.64 1.52 3hq4R1 LEU 27 HD13 -0.06 -0.04 -0.07 -0.04 0.93 0.72 3hq4R1 LEU 27 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.79 3hq4R1 GLU 28 H -0.06 0.67 0.18 -0.55 8.60 8.84 3hq4R1 GLU 28 HA -0.10 0.19 0.79 -0.75 4.29 4.42 3hq4R1 GLU 28 HB2 -0.05 0.01 -0.04 -0.04 2.09 1.97 3hq4R1 GLU 28 HB3 -0.05 0.05 -0.12 -0.04 1.99 1.83 3hq4R1 GLU 28 HG2 -0.05 -0.10 -0.36 -0.04 2.34 1.80 3hq4R1 GLU 28 HG3 -0.04 -0.01 -0.10 -0.04 2.34 2.15 3hq4R1 VAL 29 H -0.14 0.21 0.07 -0.55 8.24 7.83 3hq4R1 VAL 29 HA -0.04 0.16 0.82 -0.75 4.13 4.31 3hq4R1 VAL 29 HB 0.01 0.02 0.12 -0.04 2.12 2.23 3hq4R1 VAL 29 HG13 0.22 -0.02 -0.16 -0.04 0.97 0.97 3hq4R1 VAL 29 HG23 -0.04 -0.01 -0.09 -0.04 0.95 0.76 3hq4R1 VAL 30 H -0.05 0.52 0.34 -0.55 8.24 8.50 3hq4R1 VAL 30 HA -0.03 0.29 1.04 -0.75 4.13 4.68 3hq4R1 VAL 30 HB -0.01 -0.02 0.16 -0.04 2.12 2.21 3hq4R1 VAL 30 HG13 -0.03 0.03 -0.10 -0.04 0.97 0.82 3hq4R1 VAL 30 HG23 -0.02 0.02 -0.07 -0.04 0.95 0.84 3hq4R1 ALA 31 H -0.02 0.30 0.23 -0.55 8.40 8.37 3hq4R1 ALA 31 HA 0.04 0.37 0.89 -0.75 4.34 4.88 3hq4R1 ALA 31 HB3 0.33 -0.01 -0.13 -0.04 1.41 1.57 3hq4R1 VAL 32 H 0.12 0.65 0.39 -0.55 8.24 8.85 3hq4R1 VAL 32 HA 0.12 0.22 0.89 -0.75 4.13 4.61 3hq4R1 VAL 32 HB -0.16 0.04 0.01 -0.04 2.12 1.97 3hq4R1 VAL 32 HG13 -0.34 -0.03 -0.18 -0.04 0.97 0.37 3hq4R1 VAL 32 HG23 -0.22 0.01 -0.20 -0.04 0.95 0.49 3hq4R1 ASN 33 H 0.24 0.54 0.34 -0.55 8.53 9.10 3hq4R1 ASN 33 HA 0.23 0.21 0.95 -0.75 4.76 5.39 3hq4R1 ASN 33 HB2 0.34 0.07 -0.08 -0.04 2.88 3.17 3hq4R1 ASN 33 HB3 0.30 -0.09 0.11 -0.04 2.79 3.08 3hq4R1 ASN 33 HD21 0.06 0.54 -0.06 -0.04 7.03 7.53 3hq4R1 ASN 33 HD22 0.15 -0.15 -0.12 -0.04 7.74 7.59 3hq4R1 ASP 34 H 0.13 0.64 0.26 -0.55 8.40 8.88 3hq4R1 ASP 34 HA 0.13 0.05 0.48 -0.75 4.63 4.54 3hq4R1 ASP 34 HB2 0.17 0.04 -0.21 -0.04 2.71 2.67 3hq4R1 ASP 34 HB3 0.11 -0.02 0.08 -0.04 2.70 2.83 3hq4R1 LEU 35 H 0.07 0.13 0.11 -0.55 8.37 8.13 3hq4R1 LEU 35 HA 0.03 0.24 0.82 -0.75 4.35 4.69 3hq4R1 LEU 35 HB2 0.02 -0.01 0.04 -0.04 1.64 1.65 3hq4R1 LEU 35 HB3 -0.00 0.06 0.15 -0.04 1.64 1.81 3hq4R1 LEU 35 HG 0.02 -0.13 -0.19 -0.04 1.64 1.30 3hq4R1 LEU 35 HD13 -0.08 0.01 -0.02 -0.04 0.93 0.80 3hq4R1 LEU 35 HD23 -0.01 0.06 -0.19 -0.04 0.89 0.70 3hq4R1 THR 36 H 0.05 0.05 -0.12 -0.55 8.28 7.71 3hq4R1 THR 36 HA 0.02 0.28 0.93 -0.75 4.39 4.86 3hq4R1 THR 36 HB 0.04 0.01 -0.18 -0.04 4.32 4.15 3hq4R1 THR 36 HG23 0.06 0.01 -0.06 -0.04 1.22 1.19 3hq4R1 ASP 37 H 0.01 0.09 0.16 -0.55 8.40 8.11 3hq4R1 ASP 37 HA 0.00 0.40 1.00 -0.75 4.63 5.28 3hq4R1 ASP 37 HB2 -0.00 -0.04 0.20 -0.04 2.71 2.83 3hq4R1 ASP 37 HB3 0.00 0.14 0.00 -0.04 2.70 2.80 3hq4R1 ASP 38 H -0.00 0.27 0.15 -0.55 8.40 8.27 3hq4R1 ASP 38 HA -0.02 0.07 0.19 -0.75 4.63 4.12 3hq4R1 ASP 38 HB2 0.01 0.01 0.14 -0.04 2.71 2.83 3hq4R1 ASP 38 HB3 0.05 0.10 0.01 -0.04 2.70 2.82 3hq4R1 ASP 39 H -0.01 0.09 -0.09 -0.55 8.40 7.84 3hq4R1 ASP 39 HA -0.00 0.12 0.46 -0.75 4.63 4.46 3hq4R1 ASP 39 HB2 -0.01 0.03 0.10 -0.04 2.71 2.79 3hq4R1 ASP 39 HB3 -0.01 -0.06 0.02 -0.04 2.70 2.61 3hq4R1 MET 40 H -0.01 0.06 -0.29 -0.55 8.47 7.69 3hq4R1 MET 40 HA 0.03 0.12 0.46 -0.75 4.52 4.37 3hq4R1 MET 40 HB2 0.00 -0.03 0.09 -0.04 2.15 2.17 3hq4R1 MET 40 HB3 0.02 0.04 0.14 -0.04 2.03 2.19 3hq4R1 MET 40 HG2 0.03 -0.01 0.01 -0.04 2.63 2.61 3hq4R1 MET 40 HG3 0.04 0.02 -0.12 -0.04 2.56 2.47 3hq4R1 MET 40 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.03 3hq4R1 LEU 41 H -0.03 0.53 -0.02 -0.55 8.37 8.31 3hq4R1 LEU 41 HA 0.08 0.04 0.28 -0.75 4.35 4.00 3hq4R1 LEU 41 HB2 -0.22 0.04 0.02 -0.04 1.64 1.43 3hq4R1 LEU 41 HB3 -0.24 0.03 -0.08 -0.04 1.64 1.31 3hq4R1 LEU 41 HG 0.02 0.07 -0.15 -0.04 1.64 1.54 3hq4R1 LEU 41 HD13 -0.00 0.00 -0.23 -0.04 0.93 0.66 3hq4R1 LEU 41 HD23 0.16 -0.03 -0.09 -0.04 0.89 0.90 3hq4R1 ALA 42 H -0.25 0.62 -0.14 -0.55 8.40 8.09 3hq4R1 ALA 42 HA -0.50 0.03 0.31 -0.75 4.34 3.43 3hq4R1 ALA 42 HB3 -0.15 0.02 -0.06 -0.04 1.41 1.18 3hq4R1 HIS 43 H 0.05 0.31 -0.41 -0.55 8.41 7.82 3hq4R1 HIS 43 HA 0.05 0.04 0.43 -0.75 4.63 4.40 3hq4R1 HIS 43 HB2 0.03 0.14 0.18 -0.04 3.26 3.57 3hq4R1 HIS 43 HB3 0.02 0.03 0.19 -0.04 3.20 3.40 3hq4R1 HIS 43 HD2 0.06 -0.01 -0.14 -0.04 6.97 6.83 3hq4R1 HIS 43 HE1 -0.09 -0.00 -0.01 -0.04 7.75 7.61 3hq4R1 LEU 44 H 0.07 0.54 -0.01 -0.55 8.37 8.43 3hq4R1 LEU 44 HA -0.00 0.09 0.50 -0.75 4.35 4.18 3hq4R1 LEU 44 HB2 -0.01 0.07 0.08 -0.04 1.64 1.74 3hq4R1 LEU 44 HB3 -0.05 -0.05 0.04 -0.04 1.64 1.53 3hq4R1 LEU 44 HG 0.11 0.03 0.07 -0.04 1.64 1.81 3hq4R1 LEU 44 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.86 3hq4R1 LEU 44 HD23 0.07 -0.01 0.01 -0.04 0.89 0.93 3hq4R1 LEU 45 H -0.13 0.34 -0.35 -0.55 8.37 7.68 3hq4R1 LEU 45 HA -0.27 0.02 0.52 -0.75 4.35 3.87 3hq4R1 LEU 45 HB2 -0.17 -0.06 0.00 -0.04 1.64 1.38 3hq4R1 LEU 45 HB3 -0.30 0.04 0.07 -0.04 1.64 1.41 3hq4R1 LEU 45 HG -0.63 0.04 -0.32 -0.04 1.64 0.69 3hq4R1 LEU 45 HD13 -0.53 -0.01 -0.05 -0.04 0.93 0.30 3hq4R1 LEU 45 HD23 -0.49 -0.02 -0.14 -0.04 0.89 0.20 3hq4R1 LYS 46 H -0.21 0.52 -0.11 -0.55 8.42 8.07 3hq4R1 LYS 46 HA -0.11 0.02 0.47 -0.75 4.32 3.94 3hq4R1 LYS 46 HB2 -0.48 0.06 0.20 -0.04 1.87 1.61 3hq4R1 LYS 46 HB3 -0.88 -0.07 0.03 -0.04 1.79 0.83 3hq4R1 LYS 46 HG2 -0.13 0.01 0.06 -0.04 1.46 1.36 3hq4R1 LYS 46 HG3 -0.14 0.03 0.08 -0.04 1.46 1.39 3hq4R1 LYS 46 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 3hq4R1 LYS 46 HD3 -0.05 -0.04 -0.04 -0.04 1.68 1.51 3hq4R1 LYS 46 HE2 -0.21 -0.00 0.03 -0.04 2.99 2.76 3hq4R1 LYS 46 HE3 -0.04 0.00 0.06 -0.04 2.99 2.97 3hq4R1 TYR 47 H -0.18 0.50 -0.12 -0.55 8.29 7.95 3hq4R1 TYR 47 HA -0.06 0.08 0.78 -0.75 4.56 4.61 3hq4R1 TYR 47 HB2 -0.29 0.02 0.06 -0.04 3.06 2.81 3hq4R1 TYR 47 HB3 -0.10 -0.07 -0.08 -0.04 2.98 2.69 3hq4R1 TYR 47 HD2 -0.50 0.03 0.00 -0.04 7.15 6.65 3hq4R1 TYR 47 HE2 -0.03 -0.02 -0.01 -0.04 6.85 6.75 3hq4R1 ASP 48 H 0.07 0.24 -0.15 -0.55 8.40 8.01 3hq4R1 ASP 48 HA 0.02 0.09 0.80 -0.75 4.63 4.78 3hq4R1 ASP 48 HB2 -0.01 0.25 -0.31 -0.04 2.71 2.60 3hq4R1 ASP 48 HB3 0.01 0.29 -0.07 -0.04 2.70 2.89 3hq4R1 THR 49 H 0.02 0.19 0.08 -0.55 8.28 8.02 3hq4R1 THR 49 HA 0.03 0.11 0.35 -0.75 4.39 4.13 3hq4R1 THR 49 HB 0.01 -0.08 0.13 -0.04 4.32 4.34 3hq4R1 THR 49 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 3hq4R1 MET 50 H -0.01 0.01 -0.08 -0.55 8.47 7.85 3hq4R1 MET 50 HA -0.01 0.23 0.65 -0.75 4.52 4.63 3hq4R1 MET 50 HB2 -0.03 -0.03 -0.02 -0.04 2.15 2.03 3hq4R1 MET 50 HB3 -0.04 -0.01 -0.01 -0.04 2.03 1.94 3hq4R1 MET 50 HG2 -0.03 -0.03 -0.06 -0.04 2.63 2.47 3hq4R1 MET 50 HG3 -0.07 -0.03 -0.17 -0.04 2.56 2.25 3hq4R1 MET 50 HE3 -0.04 -0.01 0.06 -0.04 2.10 2.07 3hq4R1 GLN 51 H -0.00 -0.02 -0.17 -0.55 8.47 7.73 3hq4R1 GLN 51 HA -0.01 0.20 0.82 -0.75 4.36 4.62 3hq4R1 GLN 51 HB2 0.01 0.10 -0.03 -0.04 2.15 2.18 3hq4R1 GLN 51 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 3hq4R1 GLN 51 HG2 -0.01 -0.16 -0.09 -0.04 2.40 2.10 3hq4R1 GLN 51 HG3 -0.00 0.03 -0.02 -0.04 2.39 2.36 3hq4R1 GLN 51 HE21 -0.01 -0.23 0.06 -0.04 6.97 6.76 3hq4R1 GLN 51 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 3hq4R1 GLY 52 H 0.01 0.18 -0.30 -0.55 8.43 7.78 3hq4R1 GLY 52 HA2 0.02 -0.01 0.28 -0.51 4.01 3.79 3hq4R1 GLY 52 HA3 0.01 0.14 0.40 -0.51 4.01 4.04 3hq4R1 ARG 53 H 0.02 0.05 0.14 -0.55 8.46 8.11 3hq4R1 ARG 53 HA -0.01 0.13 0.55 -0.75 4.34 4.25 3hq4R1 ARG 53 HB2 -0.01 -0.06 0.08 -0.04 1.90 1.87 3hq4R1 ARG 53 HB3 -0.08 0.18 0.11 -0.04 1.80 1.98 3hq4R1 ARG 53 HG2 0.20 0.01 0.07 -0.04 1.67 1.90 3hq4R1 ARG 53 HG3 0.08 -0.11 0.09 -0.04 1.67 1.69 3hq4R1 ARG 53 HD2 0.14 -0.05 0.02 -0.04 3.22 3.29 3hq4R1 ARG 53 HD3 0.06 -0.02 0.03 -0.04 3.22 3.26 3hq4R1 PHE 54 H 0.03 0.61 0.31 -0.55 8.34 8.74 3hq4R1 PHE 54 HA -0.04 0.02 0.72 -0.75 4.62 4.57 3hq4R1 PHE 54 HB2 -0.06 0.20 0.11 -0.04 3.15 3.36 3hq4R1 PHE 54 HB3 -0.12 -0.03 0.10 -0.04 3.06 2.96 3hq4R1 PHE 54 HD2 -0.00 0.07 -0.18 -0.04 7.28 7.13 3hq4R1 PHE 54 HE2 0.10 0.01 -0.15 -0.04 7.38 7.30 3hq4R1 PHE 54 HZ 0.17 0.04 -0.08 -0.04 7.32 7.41 3hq4R1 THR 55 H -0.81 0.07 0.12 -0.55 8.28 7.12 3hq4R1 THR 55 HA -0.22 0.07 0.21 -0.75 4.39 3.70 3hq4R1 THR 55 HB -0.19 0.03 0.05 -0.04 4.32 4.17 3hq4R1 THR 55 HG23 -0.39 0.01 0.12 -0.04 1.22 0.92 3hq4R1 GLY 56 H -1.13 0.01 -0.02 -0.55 8.43 6.74 3hq4R1 GLY 56 HA2 -0.11 0.05 0.15 -0.51 4.01 3.59 3hq4R1 GLY 56 HA3 -0.07 -0.02 0.33 -0.51 4.01 3.74 3hq4R1 GLU 57 H 0.07 0.04 0.18 -0.55 8.60 8.35 3hq4R1 GLU 57 HA 0.06 0.17 0.74 -0.75 4.29 4.51 3hq4R1 GLU 57 HB2 0.04 0.04 0.13 -0.04 2.09 2.26 3hq4R1 GLU 57 HB3 0.07 -0.14 0.18 -0.04 1.99 2.06 3hq4R1 GLU 57 HG2 0.06 0.01 -0.17 -0.04 2.34 2.20 3hq4R1 GLU 57 HG3 0.04 0.06 0.02 -0.04 2.34 2.42 3hq4R1 VAL 58 H 0.08 0.26 0.14 -0.55 8.24 8.16 3hq4R1 VAL 58 HA 0.13 0.32 0.86 -0.75 4.13 4.69 3hq4R1 VAL 58 HB 0.01 0.02 0.12 -0.04 2.12 2.23 3hq4R1 VAL 58 HG13 -0.07 -0.01 -0.16 -0.04 0.97 0.69 3hq4R1 VAL 58 HG23 0.10 0.03 -0.30 -0.04 0.95 0.74 3hq4R1 GLU 59 H 0.10 0.45 0.19 -0.55 8.60 8.79 3hq4R1 GLU 59 HA 0.05 0.19 1.01 -0.75 4.29 4.78 3hq4R1 GLU 59 HB2 0.04 0.07 -0.01 -0.04 2.09 2.15 3hq4R1 GLU 59 HB3 0.05 0.02 -0.09 -0.04 1.99 1.93 3hq4R1 GLU 59 HG2 0.06 0.02 0.00 -0.04 2.34 2.38 3hq4R1 GLU 59 HG3 0.05 -0.09 -0.09 -0.04 2.34 2.17 3hq4R1 VAL 60 H 0.04 0.15 0.12 -0.55 8.24 8.00 3hq4R1 VAL 60 HA 0.10 0.15 0.76 -0.75 4.13 4.39 3hq4R1 VAL 60 HB 0.03 -0.02 0.17 -0.04 2.12 2.25 3hq4R1 VAL 60 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 3hq4R1 VAL 60 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 3hq4R1 VAL 61 H 0.06 0.33 0.17 -0.55 8.24 8.25 3hq4R1 VAL 61 HA 0.02 0.21 0.79 -0.75 4.13 4.40 3hq4R1 VAL 61 HB -0.00 -0.08 0.09 -0.04 2.12 2.09 3hq4R1 VAL 61 HG13 0.02 0.05 -0.21 -0.04 0.97 0.79 3hq4R1 VAL 61 HG23 -0.02 -0.05 -0.31 -0.04 0.95 0.53 3hq4R1 ASP 62 H -0.01 0.15 0.08 -0.55 8.40 8.08 3hq4R1 ASP 62 HA -0.02 0.09 0.42 -0.75 4.63 4.37 3hq4R1 ASP 62 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.73 3hq4R1 ASP 62 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.68 3hq4R1 GLY 63 H -0.04 0.04 -0.17 -0.55 8.43 7.72 3hq4R1 GLY 63 HA2 -0.08 0.07 0.37 -0.51 4.01 3.86 3hq4R1 GLY 63 HA3 -0.09 0.01 0.24 -0.51 4.01 3.67 3hq4R1 GLY 64 H -0.05 0.34 -0.67 -0.55 8.43 7.51 3hq4R1 GLY 64 HA2 -0.02 -0.05 0.50 -0.51 4.01 3.94 3hq4R1 GLY 64 HA3 -0.15 0.12 0.14 -0.51 4.01 3.62 3hq4R1 PHE 65 H -0.39 0.75 0.19 -0.55 8.34 8.34 3hq4R1 PHE 65 HA -0.05 -0.03 0.80 -0.75 4.62 4.59 3hq4R1 PHE 65 HB2 -0.06 0.06 -0.10 -0.04 3.15 3.00 3hq4R1 PHE 65 HB3 -0.08 0.02 -0.23 -0.04 3.06 2.73 3hq4R1 PHE 65 HD2 -0.15 -0.03 -0.33 -0.04 7.28 6.73 3hq4R1 PHE 65 HE2 -0.48 -0.00 -0.19 -0.04 7.38 6.67 3hq4R1 PHE 65 HZ -0.93 0.00 -0.18 -0.04 7.32 6.17 3hq4R1 ARG 66 H 0.13 0.59 0.27 -0.55 8.46 8.89 3hq4R1 ARG 66 HA -0.02 0.32 0.91 -0.75 4.34 4.80 3hq4R1 ARG 66 HB2 0.05 0.00 0.08 -0.04 1.90 1.99 3hq4R1 ARG 66 HB3 0.05 -0.07 -0.19 -0.04 1.80 1.55 3hq4R1 ARG 66 HG2 -0.00 0.08 -0.39 -0.04 1.67 1.31 3hq4R1 ARG 66 HG3 0.00 -0.07 -0.19 -0.04 1.67 1.37 3hq4R1 ARG 66 HD2 0.02 -0.06 -0.23 -0.04 3.22 2.92 3hq4R1 ARG 66 HD3 0.01 0.05 -0.19 -0.04 3.22 3.05 3hq4R1 VAL 67 H 0.08 0.85 0.24 -0.55 8.24 8.87 3hq4R1 VAL 67 HA 0.20 0.34 1.17 -0.75 4.13 5.09 3hq4R1 VAL 67 HB 0.34 0.06 0.07 -0.04 2.12 2.56 3hq4R1 VAL 67 HG13 0.43 0.01 -0.17 -0.04 0.97 1.20 3hq4R1 VAL 67 HG23 0.20 -0.01 -0.22 -0.04 0.95 0.88 3hq4R1 ASN 68 H 0.17 0.57 0.26 -0.55 8.53 8.98 3hq4R1 ASN 68 HA 0.08 -0.05 0.41 -0.75 4.76 4.45 3hq4R1 ASN 68 HB2 0.14 0.16 -0.13 -0.04 2.88 3.01 3hq4R1 ASN 68 HB3 0.07 0.04 0.23 -0.04 2.79 3.09 3hq4R1 ASN 68 HD21 0.05 -0.08 0.03 -0.04 7.03 6.99 3hq4R1 ASN 68 HD22 0.15 0.11 -0.02 -0.04 7.74 7.95 3hq4R1 GLY 69 H 0.06 0.05 -0.20 -0.55 8.43 7.80 3hq4R1 GLY 69 HA2 0.03 -0.05 0.19 -0.51 4.01 3.68 3hq4R1 GLY 69 HA3 0.03 0.08 0.31 -0.51 4.01 3.91 3hq4R1 LYS 70 H 0.06 0.39 -0.60 -0.55 8.42 7.72 3hq4R1 LYS 70 HA 0.01 0.14 0.99 -0.75 4.32 4.70 3hq4R1 LYS 70 HB2 0.06 0.24 0.11 -0.04 1.87 2.24 3hq4R1 LYS 70 HB3 0.02 0.04 -0.05 -0.04 1.79 1.75 3hq4R1 LYS 70 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 3hq4R1 LYS 70 HG3 0.02 0.03 -0.19 -0.04 1.46 1.28 3hq4R1 LYS 70 HD2 0.02 0.06 0.02 -0.04 1.69 1.75 3hq4R1 LYS 70 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 3hq4R1 LYS 70 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 3hq4R1 LYS 70 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 3hq4R1 GLU 71 H -0.02 0.16 0.11 -0.55 8.60 8.31 3hq4R1 GLU 71 HA -0.09 0.06 0.63 -0.75 4.29 4.13 3hq4R1 GLU 71 HB2 -0.03 -0.02 0.08 -0.04 2.09 2.07 3hq4R1 GLU 71 HB3 -0.05 0.06 0.02 -0.04 1.99 1.98 3hq4R1 GLU 71 HG2 -0.06 0.01 -0.12 -0.04 2.34 2.12 3hq4R1 GLU 71 HG3 -0.10 0.05 -0.14 -0.04 2.34 2.11 3hq4R1 VAL 72 H -0.34 0.69 0.35 -0.55 8.24 8.38 3hq4R1 VAL 72 HA -0.18 0.29 0.70 -0.75 4.13 4.19 3hq4R1 VAL 72 HB -1.37 -0.10 0.05 -0.04 2.12 0.66 3hq4R1 VAL 72 HG13 -0.37 -0.01 -0.35 -0.04 0.97 0.20 3hq4R1 VAL 72 HG23 -0.07 0.06 -0.18 -0.04 0.95 0.72 3hq4R1 LYS 73 H -0.10 0.65 0.22 -0.55 8.42 8.62 3hq4R1 LYS 73 HA -0.24 0.10 0.72 -0.75 4.32 4.15 3hq4R1 LYS 73 HB2 0.08 0.06 0.19 -0.04 1.87 2.15 3hq4R1 LYS 73 HB3 -0.22 0.04 0.12 -0.04 1.79 1.68 3hq4R1 LYS 73 HG2 -0.08 -0.05 0.05 -0.04 1.46 1.34 3hq4R1 LYS 73 HG3 -0.05 -0.01 -0.03 -0.04 1.46 1.32 3hq4R1 LYS 73 HD2 0.09 0.07 0.02 -0.04 1.69 1.83 3hq4R1 LYS 73 HD3 0.13 -0.01 0.02 -0.04 1.68 1.77 3hq4R1 LYS 73 HE2 -0.00 -0.08 -0.01 -0.04 2.99 2.87 3hq4R1 LYS 73 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 3hq4R1 SER 74 H -0.41 0.52 0.36 -0.55 8.46 8.38 3hq4R1 SER 74 HA -0.09 0.29 1.11 -0.75 4.49 5.05 3hq4R1 SER 74 HB2 -0.01 -0.04 0.02 -0.04 3.95 3.87 3hq4R1 SER 74 HB3 -0.02 -0.03 -0.13 -0.04 3.93 3.71 3hq4R1 PHE 75 H 0.15 0.44 0.44 -0.55 8.34 8.82 3hq4R1 PHE 75 HA -0.00 0.18 0.80 -0.75 4.62 4.84 3hq4R1 PHE 75 HB2 -0.02 -0.06 0.07 -0.04 3.15 3.10 3hq4R1 PHE 75 HB3 -0.06 -0.04 0.10 -0.04 3.06 3.02 3hq4R1 PHE 75 HD2 0.04 0.01 -0.08 -0.04 7.28 7.22 3hq4R1 PHE 75 HE2 0.08 0.01 -0.09 -0.04 7.38 7.35 3hq4R1 PHE 75 HZ 0.05 0.03 -0.04 -0.04 7.32 7.31 3hq4R1 SER 76 H 0.14 0.22 0.04 -0.55 8.46 8.31 3hq4R1 SER 76 HA 0.07 0.29 0.83 -0.75 4.49 4.93 3hq4R1 SER 76 HB2 0.03 0.01 -0.08 -0.04 3.95 3.87 3hq4R1 SER 76 HB3 0.03 -0.00 0.22 -0.04 3.93 4.14 3hq4R1 GLU 77 H 0.06 0.21 -0.09 -0.55 8.60 8.24 3hq4R1 GLU 77 HA -0.00 0.21 0.77 -0.75 4.29 4.51 3hq4R1 GLU 77 HB2 -0.02 0.02 -0.18 -0.04 2.09 1.87 3hq4R1 GLU 77 HB3 -0.08 -0.04 -0.01 -0.04 1.99 1.83 3hq4R1 GLU 77 HG2 -0.16 0.11 -0.22 -0.04 2.34 2.03 3hq4R1 GLU 77 HG3 -0.12 0.03 -0.28 -0.04 2.34 1.93 3hq4R1 PRO 78 HA 0.03 0.04 0.34 -0.51 4.44 4.34 3hq4R1 PRO 78 HB2 -0.03 0.02 -0.04 -0.04 2.28 2.19 3hq4R1 PRO 78 HB3 -0.04 0.02 0.06 -0.04 2.02 2.01 3hq4R1 PRO 78 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 3hq4R1 PRO 78 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 3hq4R1 PRO 78 HD2 -0.01 0.11 0.24 -0.04 3.68 3.97 3hq4R1 PRO 78 HD3 -0.00 0.25 0.13 -0.04 3.65 3.98 3hq4R1 ASP 79 H -0.01 0.13 -0.32 -0.55 8.40 7.64 3hq4R1 ASP 79 HA 0.08 0.11 0.65 -0.75 4.63 4.71 3hq4R1 ASP 79 HB2 -0.01 0.04 0.00 -0.04 2.71 2.71 3hq4R1 ASP 79 HB3 -0.03 0.03 0.10 -0.04 2.70 2.76 3hq4R1 ALA 80 H 0.09 0.22 0.11 -0.55 8.40 8.27 3hq4R1 ALA 80 HA -0.21 0.09 0.10 -0.75 4.34 3.56 3hq4R1 ALA 80 HB3 -0.68 0.01 -0.02 -0.04 1.41 0.67 3hq4R1 SER 81 H -0.09 0.02 -0.30 -0.55 8.46 7.54 3hq4R1 SER 81 HA -0.13 0.31 0.43 -0.75 4.49 4.35 3hq4R1 SER 81 HB2 -0.05 0.07 0.09 -0.04 3.95 4.01 3hq4R1 SER 81 HB3 -0.04 -0.07 0.10 -0.04 3.93 3.87 3hq4R1 LYS 82 H -0.17 0.47 -0.45 -0.55 8.42 7.71 3hq4R1 LYS 82 HA -0.15 0.18 0.65 -0.75 4.32 4.24 3hq4R1 LYS 82 HB2 -0.14 0.05 0.01 -0.04 1.87 1.76 3hq4R1 LYS 82 HB3 -0.13 -0.03 0.11 -0.04 1.79 1.71 3hq4R1 LYS 82 HG2 -0.07 0.05 -0.09 -0.04 1.46 1.30 3hq4R1 LYS 82 HG3 -0.07 -0.09 -0.06 -0.04 1.46 1.21 3hq4R1 LYS 82 HD2 -0.05 -0.06 0.00 -0.04 1.69 1.54 3hq4R1 LYS 82 HD3 -0.06 0.03 0.01 -0.04 1.68 1.62 3hq4R1 LYS 82 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.85 3hq4R1 LYS 82 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.91 3hq4R1 LEU 83 H -0.45 0.41 -0.24 -0.55 8.37 7.55 3hq4R1 LEU 83 HA -0.73 0.08 0.52 -0.75 4.35 3.46 3hq4R1 LEU 83 HB2 -1.40 0.13 0.09 -0.04 1.64 0.42 3hq4R1 LEU 83 HB3 -2.54 -0.02 -0.04 -0.04 1.64 -1.01 3hq4R1 LEU 83 HG -0.45 -0.01 -0.14 -0.04 1.64 1.01 3hq4R1 LEU 83 HD13 -0.26 -0.01 -0.06 -0.04 0.93 0.55 3hq4R1 LEU 83 HD23 -0.53 -0.00 -0.07 -0.04 0.89 0.24 3hq4R1 PRO 84 HA -0.20 0.20 0.47 -0.51 4.44 4.39 3hq4R1 PRO 84 HB2 -0.11 -0.02 0.18 -0.04 2.28 2.30 3hq4R1 PRO 84 HB3 -0.24 0.07 0.08 -0.04 2.02 1.89 3hq4R1 PRO 84 HG2 -0.60 0.02 -0.04 -0.04 2.03 1.37 3hq4R1 PRO 84 HG3 -1.09 0.04 0.04 -0.04 2.03 0.97 3hq4R1 PRO 84 HD2 -1.42 0.03 0.07 -0.04 3.68 2.32 3hq4R1 PRO 84 HD3 -0.88 0.18 0.18 -0.04 3.65 3.10 3hq4R1 TRP 85 H -0.07 0.53 -0.31 -0.55 7.97 7.57 3hq4R1 TRP 85 HA -0.06 0.01 0.13 -0.75 4.62 3.95 3hq4R1 TRP 85 HB2 -0.03 0.15 -0.47 -0.04 3.23 2.84 3hq4R1 TRP 85 HB3 -0.02 0.05 -0.41 -0.04 3.23 2.81 3hq4R1 TRP 85 HD1 0.07 0.17 -0.01 -0.04 7.22 7.42 3hq4R1 TRP 85 HE1 0.34 -0.09 -0.08 -0.04 10.20 10.32 3hq4R1 TRP 85 HE3 -0.10 0.06 -0.49 -0.04 7.59 7.02 3hq4R1 TRP 85 HZ2 0.01 -0.08 -0.20 -0.04 7.44 7.13 3hq4R1 TRP 85 HZ3 -0.04 0.04 -0.23 -0.04 7.13 6.86 3hq4R1 TRP 85 HH2 0.05 -0.04 -0.31 -0.04 7.19 6.85 3hq4R1 LYS 86 H 0.13 0.56 0.13 -0.55 8.42 8.67 3hq4R1 LYS 86 HA 0.08 0.20 0.53 -0.75 4.32 4.38 3hq4R1 LYS 86 HB2 0.05 0.17 0.17 -0.04 1.87 2.23 3hq4R1 LYS 86 HB3 0.03 -0.09 0.10 -0.04 1.79 1.79 3hq4R1 LYS 86 HG2 0.03 -0.04 -0.11 -0.04 1.46 1.29 3hq4R1 LYS 86 HG3 0.04 0.05 0.09 -0.04 1.46 1.59 3hq4R1 LYS 86 HD2 0.02 -0.01 0.00 -0.04 1.69 1.67 3hq4R1 LYS 86 HD3 0.02 0.08 -0.01 -0.04 1.68 1.73 3hq4R1 LYS 86 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 3hq4R1 LYS 86 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 3hq4R1 ASP 87 H 0.04 0.07 -0.25 -0.55 8.40 7.71 3hq4R1 ASP 87 HA 0.03 0.05 0.36 -0.75 4.63 4.32 3hq4R1 ASP 87 HB2 0.02 -0.05 0.08 -0.04 2.71 2.72 3hq4R1 ASP 87 HB3 0.04 0.11 0.07 -0.04 2.70 2.88 3hq4R1 LEU 88 H 0.13 0.26 -0.45 -0.55 8.37 7.76 3hq4R1 LEU 88 HA 0.07 0.14 0.57 -0.75 4.35 4.37 3hq4R1 LEU 88 HB2 0.18 -0.02 -0.03 -0.04 1.64 1.73 3hq4R1 LEU 88 HB3 0.09 -0.03 0.05 -0.04 1.64 1.71 3hq4R1 LEU 88 HG 0.18 0.12 -0.04 -0.04 1.64 1.85 3hq4R1 LEU 88 HD13 0.40 -0.03 -0.13 -0.04 0.93 1.13 3hq4R1 LEU 88 HD23 0.14 0.00 -0.10 -0.04 0.89 0.89 3hq4R1 ASN 89 H 0.06 0.41 -0.44 -0.55 8.53 8.02 3hq4R1 ASN 89 HA 0.02 0.08 0.30 -0.75 4.76 4.42 3hq4R1 ASN 89 HB2 0.00 0.04 -0.09 -0.04 2.88 2.80 3hq4R1 ASN 89 HB3 -0.00 -0.04 0.14 -0.04 2.79 2.85 3hq4R1 ASN 89 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 3hq4R1 ASN 89 HD22 0.01 -0.03 -0.09 -0.04 7.74 7.59 3hq4R1 ILE 90 H 0.02 0.38 -0.25 -0.55 8.25 7.84 3hq4R1 ILE 90 HA -0.13 0.06 0.44 -0.75 4.18 3.80 3hq4R1 ILE 90 HB -0.25 -0.06 -0.09 -0.04 1.89 1.45 3hq4R1 ILE 90 HG12 -0.00 0.11 -0.15 -0.04 1.49 1.40 3hq4R1 ILE 90 HG13 -0.64 -0.14 -0.17 -0.04 1.21 0.23 3hq4R1 ILE 90 HG23 -0.56 -0.04 -0.29 -0.04 0.93 -0.00 3hq4R1 ILE 90 HD13 -0.21 0.01 -0.29 -0.04 0.88 0.35 3hq4R1 ASP 91 H -0.10 0.31 0.40 -0.55 8.40 8.46 3hq4R1 ASP 91 HA -0.06 0.10 0.85 -0.75 4.63 4.77 3hq4R1 ASP 91 HB2 -0.08 -0.00 0.23 -0.04 2.71 2.82 3hq4R1 ASP 91 HB3 -0.05 0.03 0.08 -0.04 2.70 2.71 3hq4R1 VAL 92 H -0.15 0.47 0.23 -0.55 8.24 8.23 3hq4R1 VAL 92 HA -0.12 0.33 0.88 -0.75 4.13 4.47 3hq4R1 VAL 92 HB -0.09 -0.08 -0.08 -0.04 2.12 1.82 3hq4R1 VAL 92 HG13 -0.06 -0.01 -0.34 -0.04 0.97 0.52 3hq4R1 VAL 92 HG23 -0.05 0.03 -0.31 -0.04 0.95 0.58 3hq4R1 VAL 93 H -0.20 0.67 0.34 -0.55 8.24 8.50 3hq4R1 VAL 93 HA -0.39 0.22 1.01 -0.75 4.13 4.22 3hq4R1 VAL 93 HB -0.33 -0.00 0.17 -0.04 2.12 1.92 3hq4R1 VAL 93 HG13 -0.70 -0.05 -0.28 -0.04 0.97 -0.10 3hq4R1 VAL 93 HG23 -0.67 0.01 -0.10 -0.04 0.95 0.15 3hq4R1 LEU 94 H -0.13 0.74 0.35 -0.55 8.37 8.79 3hq4R1 LEU 94 HA -0.03 0.27 1.10 -0.75 4.35 4.94 3hq4R1 LEU 94 HB2 -0.00 0.04 0.17 -0.04 1.64 1.81 3hq4R1 LEU 94 HB3 0.04 -0.10 -0.05 -0.04 1.64 1.49 3hq4R1 LEU 94 HG -0.02 0.06 -0.09 -0.04 1.64 1.54 3hq4R1 LEU 94 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.79 3hq4R1 LEU 94 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 3hq4R1 GLU 95 H 0.03 0.83 0.28 -0.55 8.60 9.19 3hq4R1 GLU 95 HA 0.07 0.07 0.56 -0.75 4.29 4.23 3hq4R1 GLU 95 HB2 -0.01 0.07 -0.05 -0.04 2.09 2.06 3hq4R1 GLU 95 HB3 0.09 0.06 0.09 -0.04 1.99 2.20 3hq4R1 GLU 95 HG2 0.29 0.12 -0.02 -0.04 2.34 2.69 3hq4R1 GLU 95 HG3 0.23 -0.14 -0.08 -0.04 2.34 2.30 3hq4R1 CYS 96 H 0.15 0.90 0.46 -0.55 8.50 9.47 3hq4R1 CYS 96 HA 0.14 0.08 0.88 -0.75 4.58 4.93 3hq4R1 CYS 96 HB2 0.15 0.29 0.21 -0.04 2.97 3.58 3hq4R1 CYS 96 HB3 0.13 -0.21 0.19 -0.04 2.97 3.03 3hq4R1 THR 97 H 0.25 0.08 -0.00 -0.55 8.28 8.06 3hq4R1 THR 97 HA 0.23 0.15 0.73 -0.75 4.39 4.74 3hq4R1 THR 97 HB 0.37 0.09 0.03 -0.04 4.32 4.77 3hq4R1 THR 97 HG23 0.28 0.03 -0.17 -0.04 1.22 1.32 3hq4R1 GLY 98 H 0.20 0.06 -0.12 -0.55 8.43 8.02 3hq4R1 GLY 98 HA2 0.04 0.05 0.26 -0.51 4.01 3.85 3hq4R1 GLY 98 HA3 0.02 0.22 0.67 -0.51 4.01 4.40 3hq4R1 PHE 99 H 0.39 -0.02 -0.28 -0.55 8.34 7.87 3hq4R1 PHE 99 HA -0.05 0.29 0.80 -0.75 4.62 4.90 3hq4R1 PHE 99 HB2 0.04 -0.04 -0.04 -0.04 3.15 3.07 3hq4R1 PHE 99 HB3 -0.25 0.05 0.09 -0.04 3.06 2.91 3hq4R1 PHE 99 HD2 -0.01 0.03 -0.15 -0.04 7.28 7.11 3hq4R1 PHE 99 HE2 0.00 0.02 -0.03 -0.04 7.38 7.34 3hq4R1 PHE 99 HZ -0.01 0.00 -0.03 -0.04 7.32 7.25 3hq4R1 TYR 100 H 0.24 -0.01 -0.24 -0.55 8.29 7.73 3hq4R1 TYR 100 HA 0.10 0.26 0.75 -0.75 4.56 4.91 3hq4R1 TYR 100 HB2 0.20 -0.09 -0.01 -0.04 3.06 3.12 3hq4R1 TYR 100 HB3 0.14 0.03 0.07 -0.04 2.98 3.18 3hq4R1 TYR 100 HD2 0.12 -0.08 -0.24 -0.04 7.15 6.91 3hq4R1 TYR 100 HE2 0.03 0.04 -0.01 -0.04 6.85 6.88 3hq4R1 THR 101 H 0.05 0.24 -0.27 -0.55 8.28 7.74 3hq4R1 THR 101 HA 0.11 0.14 0.38 -0.75 4.39 4.26 3hq4R1 THR 101 HB 0.03 0.33 0.22 -0.04 4.32 4.86 3hq4R1 THR 101 HG23 0.04 -0.05 -0.13 -0.04 1.22 1.04 3hq4R1 ASP 102 H 0.12 0.69 -0.17 -0.55 8.40 8.49 3hq4R1 ASP 102 HA 0.05 0.16 0.77 -0.75 4.63 4.86 3hq4R1 ASP 102 HB2 0.03 0.12 -0.32 -0.04 2.71 2.50 3hq4R1 ASP 102 HB3 0.06 -0.11 -0.13 -0.04 2.70 2.49 3hq4R1 LYS 103 H 0.05 0.79 0.19 -0.55 8.42 8.90 3hq4R1 LYS 103 HA 0.08 0.09 0.36 -0.75 4.32 4.09 3hq4R1 LYS 103 HB2 0.05 0.10 -0.09 -0.04 1.87 1.89 3hq4R1 LYS 103 HB3 0.04 -0.12 0.17 -0.04 1.79 1.85 3hq4R1 LYS 103 HG2 0.04 -0.07 -0.05 -0.04 1.46 1.34 3hq4R1 LYS 103 HG3 0.05 0.01 -0.38 -0.04 1.46 1.10 3hq4R1 LYS 103 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.63 3hq4R1 LYS 103 HD3 0.05 0.03 -0.14 -0.04 1.68 1.57 3hq4R1 LYS 103 HE2 0.03 0.67 0.13 -0.04 2.99 3.78 3hq4R1 LYS 103 HE3 0.03 -0.10 0.03 -0.04 2.99 2.91 3hq4R1 ASP 104 H 0.05 0.09 -0.11 -0.55 8.40 7.89 3hq4R1 ASP 104 HA 0.05 0.16 0.41 -0.75 4.63 4.49 3hq4R1 ASP 104 HB2 0.04 -0.04 0.02 -0.04 2.71 2.68 3hq4R1 ASP 104 HB3 0.04 0.08 -0.02 -0.04 2.70 2.75 3hq4R1 LYS 105 H 0.08 0.07 -0.37 -0.55 8.42 7.65 3hq4R1 LYS 105 HA 0.11 0.14 0.42 -0.75 4.32 4.24 3hq4R1 LYS 105 HB2 0.06 -0.07 0.00 -0.04 1.87 1.83 3hq4R1 LYS 105 HB3 0.16 0.02 -0.02 -0.04 1.79 1.91 3hq4R1 LYS 105 HG2 0.10 -0.02 0.08 -0.04 1.46 1.58 3hq4R1 LYS 105 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 3hq4R1 LYS 105 HD2 -0.22 0.03 0.11 -0.04 1.69 1.57 3hq4R1 LYS 105 HD3 -0.22 0.03 0.05 -0.04 1.68 1.50 3hq4R1 LYS 105 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 3hq4R1 LYS 105 HE3 -0.01 -0.09 -0.10 -0.04 2.99 2.75 3hq4R1 ALA 106 H 0.15 0.42 -0.20 -0.55 8.40 8.23 3hq4R1 ALA 106 HA 0.18 -0.01 0.34 -0.75 4.34 4.10 3hq4R1 ALA 106 HB3 0.17 0.06 0.08 -0.04 1.41 1.68 3hq4R1 GLN 107 H 0.09 0.26 -0.58 -0.55 8.47 7.69 3hq4R1 GLN 107 HA 0.08 0.05 0.35 -0.75 4.36 4.08 3hq4R1 GLN 107 HB2 0.06 0.05 0.12 -0.04 2.15 2.34 3hq4R1 GLN 107 HB3 0.05 0.28 0.12 -0.04 2.02 2.43 3hq4R1 GLN 107 HG2 0.04 -0.00 0.02 -0.04 2.40 2.41 3hq4R1 GLN 107 HG3 0.04 -0.04 -0.04 -0.04 2.39 2.31 3hq4R1 GLN 107 HE21 0.04 0.08 -0.02 -0.04 6.97 7.03 3hq4R1 GLN 107 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.66 3hq4R1 ALA 108 H 0.03 0.41 -0.51 -0.55 8.40 7.79 3hq4R1 ALA 108 HA -0.01 0.05 0.33 -0.75 4.34 3.96 3hq4R1 ALA 108 HB3 -0.09 -0.02 0.03 -0.04 1.41 1.29 3hq4R1 HIS 109 H -0.08 0.42 -0.31 -0.55 8.41 7.89 3hq4R1 HIS 109 HA 0.20 0.09 0.48 -0.75 4.63 4.65 3hq4R1 HIS 109 HB2 0.09 0.15 -0.01 -0.04 3.26 3.44 3hq4R1 HIS 109 HB3 0.22 -0.01 -0.08 -0.04 3.20 3.29 3hq4R1 HIS 109 HD2 -0.01 0.07 0.05 -0.04 6.97 7.03 3hq4R1 HIS 109 HE1 0.04 -0.04 -0.06 -0.04 7.75 7.64 3hq4R1 ILE 110 H 0.13 0.20 -0.21 -0.55 8.25 7.83 3hq4R1 ILE 110 HA 0.11 0.37 0.38 -0.75 4.18 4.29 3hq4R1 ILE 110 HB 0.06 -0.01 0.10 -0.04 1.89 2.01 3hq4R1 ILE 110 HG12 0.10 -0.10 -0.02 -0.04 1.49 1.43 3hq4R1 ILE 110 HG13 0.06 -0.06 -0.05 -0.04 1.21 1.11 3hq4R1 ILE 110 HG23 0.05 0.05 -0.05 -0.04 0.93 0.94 3hq4R1 ILE 110 HD13 0.06 0.05 -0.30 -0.04 0.88 0.65 3hq4R1 GLU 111 H 0.05 0.49 -0.01 -0.55 8.60 8.58 3hq4R1 GLU 111 HA 0.03 0.04 0.44 -0.75 4.29 4.05 3hq4R1 GLU 111 HB2 -0.00 0.09 0.06 -0.04 2.09 2.19 3hq4R1 GLU 111 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 3hq4R1 GLU 111 HG2 0.02 -0.02 0.01 -0.04 2.34 2.30 3hq4R1 GLU 111 HG3 0.02 0.20 -0.05 -0.04 2.34 2.47 3hq4R1 ALA 112 H 0.06 0.24 -0.44 -0.55 8.40 7.72 3hq4R1 ALA 112 HA -0.03 0.11 0.47 -0.75 4.34 4.13 3hq4R1 ALA 112 HB3 -0.13 0.05 0.15 -0.04 1.41 1.44 3hq4R1 GLY 113 H 0.14 0.28 -0.50 -0.55 8.43 7.81 3hq4R1 GLY 113 HA2 0.08 0.11 0.16 -0.51 4.01 3.86 3hq4R1 GLY 113 HA3 0.11 -0.06 0.70 -0.51 4.01 4.25 3hq4R1 ALA 114 H 0.26 0.36 0.06 -0.55 8.40 8.54 3hq4R1 ALA 114 HA -0.01 0.29 0.56 -0.75 4.34 4.43 3hq4R1 ALA 114 HB3 -0.09 -0.06 -0.21 -0.04 1.41 1.01 3hq4R1 LYS 115 H -0.04 0.35 0.11 -0.55 8.42 8.28 3hq4R1 LYS 115 HA 0.01 0.07 0.59 -0.75 4.32 4.23 3hq4R1 LYS 115 HB2 -0.03 0.21 0.31 -0.04 1.87 2.32 3hq4R1 LYS 115 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.77 3hq4R1 LYS 115 HG2 0.00 -0.07 0.03 -0.04 1.46 1.39 3hq4R1 LYS 115 HG3 -0.01 0.15 0.09 -0.04 1.46 1.64 3hq4R1 LYS 115 HD2 -0.02 -0.01 0.12 -0.04 1.69 1.73 3hq4R1 LYS 115 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.64 3hq4R1 LYS 115 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 3hq4R1 LYS 115 HE3 -0.00 -0.05 -0.00 -0.04 2.99 2.90 3hq4R1 LYS 116 H -0.05 0.26 0.10 -0.55 8.42 8.18 3hq4R1 LYS 116 HA 0.01 0.28 0.83 -0.75 4.32 4.69 3hq4R1 LYS 116 HB2 -0.02 -0.11 -0.10 -0.04 1.87 1.60 3hq4R1 LYS 116 HB3 0.00 -0.03 0.04 -0.04 1.79 1.77 3hq4R1 LYS 116 HG2 -0.00 0.17 -0.21 -0.04 1.46 1.38 3hq4R1 LYS 116 HG3 -0.02 0.04 -0.18 -0.04 1.46 1.25 3hq4R1 LYS 116 HD2 -0.01 -0.08 -0.14 -0.04 1.69 1.43 3hq4R1 LYS 116 HD3 0.01 0.04 -0.02 -0.04 1.68 1.66 3hq4R1 LYS 116 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 3hq4R1 LYS 116 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 3hq4R1 VAL 117 H 0.02 0.63 0.35 -0.55 8.24 8.69 3hq4R1 VAL 117 HA -0.07 0.15 1.06 -0.75 4.13 4.52 3hq4R1 VAL 117 HB 0.07 -0.08 0.12 -0.04 2.12 2.18 3hq4R1 VAL 117 HG13 0.05 -0.04 -0.16 -0.04 0.97 0.78 3hq4R1 VAL 117 HG23 0.10 0.05 -0.20 -0.04 0.95 0.86 3hq4R1 LEU 118 H -0.03 0.75 0.37 -0.55 8.37 8.91 3hq4R1 LEU 118 HA 0.04 0.26 0.99 -0.75 4.35 4.89 3hq4R1 LEU 118 HB2 0.02 0.07 -0.12 -0.04 1.64 1.56 3hq4R1 LEU 118 HB3 0.00 -0.01 0.07 -0.04 1.64 1.66 3hq4R1 LEU 118 HG 0.05 -0.06 -0.28 -0.04 1.64 1.31 3hq4R1 LEU 118 HD13 0.06 0.03 -0.20 -0.04 0.93 0.77 3hq4R1 LEU 118 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 3hq4R1 ILE 119 H 0.08 0.70 0.41 -0.55 8.25 8.89 3hq4R1 ILE 119 HA 0.10 0.12 0.90 -0.75 4.18 4.55 3hq4R1 ILE 119 HB 0.10 0.01 0.12 -0.04 1.89 2.08 3hq4R1 ILE 119 HG12 0.14 -0.02 -0.07 -0.04 1.49 1.50 3hq4R1 ILE 119 HG13 0.09 0.07 -0.11 -0.04 1.21 1.22 3hq4R1 ILE 119 HG23 0.12 -0.03 -0.11 -0.04 0.93 0.86 3hq4R1 ILE 119 HD13 0.12 -0.01 -0.13 -0.04 0.88 0.82 3hq4R1 SER 120 H 0.13 0.51 0.27 -0.55 8.46 8.83 3hq4R1 SER 120 HA 0.28 0.15 0.38 -0.75 4.49 4.55 3hq4R1 SER 120 HB2 0.30 -0.02 0.10 -0.04 3.95 4.30 3hq4R1 SER 120 HB3 0.16 0.04 -0.07 -0.04 3.93 4.02 3hq4R1 ALA 121 H 0.15 0.36 -0.42 -0.55 8.40 7.94 3hq4R1 ALA 121 HA -0.02 0.13 0.60 -0.75 4.34 4.30 3hq4R1 ALA 121 HB3 0.02 0.00 -0.18 -0.04 1.41 1.22 3hq4R1 PRO 122 HA 0.04 0.04 0.47 -0.51 4.44 4.49 3hq4R1 PRO 122 HB2 0.01 0.05 -0.10 -0.04 2.28 2.19 3hq4R1 PRO 122 HB3 0.02 0.06 0.00 -0.04 2.02 2.06 3hq4R1 PRO 122 HG2 -0.01 -0.04 -0.02 -0.04 2.03 1.92 3hq4R1 PRO 122 HG3 0.01 -0.07 -0.15 -0.04 2.03 1.78 3hq4R1 PRO 122 HD2 -0.01 0.12 0.11 -0.04 3.68 3.85 3hq4R1 PRO 122 HD3 -0.04 0.12 0.04 -0.04 3.65 3.74 3hq4R1 ALA 123 H 0.04 0.28 0.11 -0.55 8.40 8.29 3hq4R1 ALA 123 HA 0.04 0.29 0.71 -0.75 4.34 4.63 3hq4R1 ALA 123 HB3 0.06 0.00 -0.33 -0.04 1.41 1.10 3hq4R1 THR 124 H 0.03 0.42 0.26 -0.55 8.28 8.44 3hq4R1 THR 124 HA 0.02 0.18 0.75 -0.75 4.39 4.59 3hq4R1 THR 124 HB 0.02 -0.00 0.14 -0.04 4.32 4.43 3hq4R1 THR 124 HG23 0.01 0.02 -0.00 -0.04 1.22 1.21 3hq4R1 GLY 125 H 0.02 0.18 0.19 -0.55 8.43 8.27 3hq4R1 GLY 125 HA2 0.02 0.07 0.33 -0.51 4.01 3.92 3hq4R1 GLY 125 HA3 0.03 0.00 0.73 -0.51 4.01 4.26 3hq4R1 ASP 126 H 0.03 0.11 0.11 -0.55 8.40 8.10 3hq4R1 ASP 126 HA 0.02 0.14 0.47 -0.75 4.63 4.50 3hq4R1 ASP 126 HB2 0.02 -0.04 0.15 -0.04 2.71 2.80 3hq4R1 ASP 126 HB3 0.02 0.00 0.26 -0.04 2.70 2.95 3hq4R1 LEU 127 H 0.03 0.51 0.21 -0.55 8.37 8.58 3hq4R1 LEU 127 HA 0.03 0.18 0.80 -0.75 4.35 4.62 3hq4R1 LEU 127 HB2 0.05 0.05 0.03 -0.04 1.64 1.72 3hq4R1 LEU 127 HB3 0.04 0.04 -0.22 -0.04 1.64 1.47 3hq4R1 LEU 127 HG 0.04 -0.09 -0.52 -0.04 1.64 1.04 3hq4R1 LEU 127 HD13 0.04 0.03 -0.32 -0.04 0.93 0.65 3hq4R1 LEU 127 HD23 0.06 -0.04 -0.34 -0.04 0.89 0.52 3hq4R1 LYS 128 H 0.04 0.18 0.23 -0.55 8.42 8.32 3hq4R1 LYS 128 HA 0.03 0.20 0.87 -0.75 4.32 4.66 3hq4R1 LYS 128 HB2 0.04 -0.05 0.07 -0.04 1.87 1.90 3hq4R1 LYS 128 HB3 0.03 0.10 -0.01 -0.04 1.79 1.88 3hq4R1 LYS 128 HG2 0.02 0.06 -0.08 -0.04 1.46 1.43 3hq4R1 LYS 128 HG3 0.03 -0.06 0.01 -0.04 1.46 1.40 3hq4R1 LYS 128 HD2 0.04 -0.08 -0.05 -0.04 1.69 1.55 3hq4R1 LYS 128 HD3 0.03 0.06 -0.11 -0.04 1.68 1.61 3hq4R1 LYS 128 HE2 0.02 0.07 -0.01 -0.04 2.99 3.03 3hq4R1 LYS 128 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 3hq4R1 THR 129 H 0.03 0.31 0.17 -0.55 8.28 8.25 3hq4R1 THR 129 HA 0.05 0.12 0.82 -0.75 4.39 4.63 3hq4R1 THR 129 HB 0.03 0.09 0.05 -0.04 4.32 4.45 3hq4R1 THR 129 HG23 0.05 -0.04 -0.23 -0.04 1.22 0.95 3hq4R1 ILE 130 H 0.07 0.55 0.15 -0.55 8.25 8.47 3hq4R1 ILE 130 HA 0.04 0.16 0.66 -0.75 4.18 4.29 3hq4R1 ILE 130 HB 0.08 0.06 0.02 -0.04 1.89 2.02 3hq4R1 ILE 130 HG12 0.06 -0.00 -0.38 -0.04 1.49 1.13 3hq4R1 ILE 130 HG13 0.09 0.02 -0.14 -0.04 1.21 1.14 3hq4R1 ILE 130 HG23 0.11 -0.02 -0.30 -0.04 0.93 0.67 3hq4R1 ILE 130 HD13 0.05 0.05 -0.24 -0.04 0.88 0.69 3hq4R1 VAL 131 H 0.03 0.19 0.02 -0.55 8.24 7.93 3hq4R1 VAL 131 HA 0.07 0.21 0.70 -0.75 4.13 4.35 3hq4R1 VAL 131 HB 0.01 -0.05 0.06 -0.04 2.12 2.09 3hq4R1 VAL 131 HG13 0.03 0.02 -0.14 -0.04 0.97 0.84 3hq4R1 VAL 131 HG23 0.04 0.02 -0.26 -0.04 0.95 0.71 3hq4R1 PHE 132 H 0.16 0.24 0.01 -0.55 8.34 8.18 3hq4R1 PHE 132 HA -0.04 -0.06 0.34 -0.75 4.62 4.11 3hq4R1 PHE 132 HB2 -0.11 0.11 0.12 -0.04 3.15 3.22 3hq4R1 PHE 132 HB3 -0.07 0.03 0.10 -0.04 3.06 3.07 3hq4R1 PHE 132 HD2 -0.21 -0.02 -0.19 -0.04 7.28 6.82 3hq4R1 PHE 132 HE2 -0.36 0.04 -0.08 -0.04 7.38 6.95 3hq4R1 PHE 132 HZ -0.30 0.06 -0.04 -0.04 7.32 6.99 3hq4R1 ASN 133 H -0.14 0.03 0.22 -0.55 8.53 8.09 3hq4R1 ASN 133 HA -0.11 0.02 0.31 -0.75 4.76 4.23 3hq4R1 ASN 133 HB2 0.13 0.16 -0.20 -0.04 2.88 2.92 3hq4R1 ASN 133 HB3 0.05 0.06 0.16 -0.04 2.79 3.01 3hq4R1 ASN 133 HD21 0.33 0.05 -0.03 -0.04 7.03 7.34 3hq4R1 ASN 133 HD22 0.31 -0.05 -0.09 -0.04 7.74 7.88 3hq4R1 THR 134 H -0.04 0.39 -0.33 -0.55 8.28 7.76 3hq4R1 THR 134 HA -0.08 0.26 0.81 -0.75 4.39 4.62 3hq4R1 THR 134 HB -0.03 -0.06 0.04 -0.04 4.32 4.22 3hq4R1 THR 134 HG23 -0.06 0.01 -0.15 -0.04 1.22 0.97 3hq4R1 ASN 135 H -0.05 0.31 0.20 -0.55 8.53 8.44 3hq4R1 ASN 135 HA -0.14 0.23 0.77 -0.75 4.76 4.86 3hq4R1 ASN 135 HB2 -0.05 0.04 0.24 -0.04 2.88 3.07 3hq4R1 ASN 135 HB3 -0.05 0.19 -0.12 -0.04 2.79 2.78 3hq4R1 ASN 135 HD21 0.01 0.55 0.31 -0.04 7.03 7.86 3hq4R1 ASN 135 HD22 -0.01 0.06 0.20 -0.04 7.74 7.95 3hq4R1 HIS 136 H -0.21 0.07 0.08 -0.55 8.41 7.81 3hq4R1 HIS 136 HA -0.09 0.11 0.37 -0.75 4.63 4.28 3hq4R1 HIS 136 HB2 -0.24 0.12 0.04 -0.04 3.26 3.14 3hq4R1 HIS 136 HB3 -0.31 -0.10 0.00 -0.04 3.20 2.76 3hq4R1 HIS 136 HD2 -2.26 0.10 -0.21 -0.04 6.97 4.55 3hq4R1 HIS 136 HE1 -0.72 0.08 0.02 -0.04 7.75 7.10 3hq4R1 GLN 137 H -0.75 0.03 -0.19 -0.55 8.47 7.00 3hq4R1 GLN 137 HA -0.13 0.14 0.44 -0.75 4.36 4.06 3hq4R1 GLN 137 HB2 -0.42 -0.09 0.00 -0.04 2.15 1.60 3hq4R1 GLN 137 HB3 -0.17 0.07 -0.18 -0.04 2.02 1.70 3hq4R1 GLN 137 HG2 -0.09 0.03 -0.00 -0.04 2.40 2.30 3hq4R1 GLN 137 HG3 -0.08 0.05 0.07 -0.04 2.39 2.39 3hq4R1 GLN 137 HE21 -0.08 -0.00 -0.01 -0.04 6.97 6.84 3hq4R1 GLN 137 HE22 -0.04 0.03 -0.01 -0.04 7.69 7.64 3hq4R1 GLU 138 H -0.08 0.33 -0.63 -0.55 8.60 7.68 3hq4R1 GLU 138 HA -0.01 0.09 0.48 -0.75 4.29 4.09 3hq4R1 GLU 138 HB2 -0.01 0.17 0.13 -0.04 2.09 2.33 3hq4R1 GLU 138 HB3 -0.00 -0.06 0.10 -0.04 1.99 1.98 3hq4R1 GLU 138 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.27 3hq4R1 GLU 138 HG3 -0.06 -0.10 -0.06 -0.04 2.34 2.09 3hq4R1 LEU 139 H 0.08 0.37 -0.27 -0.55 8.37 8.00 3hq4R1 LEU 139 HA 0.07 -0.02 0.59 -0.75 4.35 4.23 3hq4R1 LEU 139 HB2 0.28 0.16 0.09 -0.04 1.64 2.13 3hq4R1 LEU 139 HB3 0.13 -0.11 0.03 -0.04 1.64 1.64 3hq4R1 LEU 139 HG 0.11 -0.03 0.01 -0.04 1.64 1.70 3hq4R1 LEU 139 HD13 0.23 0.01 -0.02 -0.04 0.93 1.11 3hq4R1 LEU 139 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.86 3hq4R1 ASP 140 H 0.04 -0.02 0.16 -0.55 8.40 8.04 3hq4R1 ASP 140 HA 0.03 0.28 0.83 -0.75 4.63 5.02 3hq4R1 ASP 140 HB2 0.01 0.02 0.16 -0.04 2.71 2.86 3hq4R1 ASP 140 HB3 0.02 0.13 -0.13 -0.04 2.70 2.68 3hq4R1 GLY 141 H 0.02 0.09 0.00 -0.55 8.43 8.00 3hq4R1 GLY 141 HA2 -0.01 0.10 0.39 -0.51 4.01 3.98 3hq4R1 GLY 141 HA3 -0.01 0.19 0.63 -0.51 4.01 4.31 3hq4R1 SER 142 H 0.01 0.07 -0.37 -0.55 8.46 7.63 3hq4R1 SER 142 HA 0.01 0.23 0.60 -0.75 4.49 4.58 3hq4R1 SER 142 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 3hq4R1 SER 142 HB3 0.01 0.05 0.04 -0.04 3.93 3.99 3hq4R1 GLU 143 H 0.02 -0.04 -0.31 -0.55 8.60 7.73 3hq4R1 GLU 143 HA 0.03 0.06 0.70 -0.75 4.29 4.33 3hq4R1 GLU 143 HB2 0.04 0.03 -0.00 -0.04 2.09 2.12 3hq4R1 GLU 143 HB3 0.04 0.04 -0.09 -0.04 1.99 1.94 3hq4R1 GLU 143 HG2 0.04 -0.00 0.01 -0.04 2.34 2.36 3hq4R1 GLU 143 HG3 0.03 0.05 0.00 -0.04 2.34 2.39 3hq4R1 THR 144 H 0.03 0.07 0.21 -0.55 8.28 8.04 3hq4R1 THR 144 HA 0.02 0.40 1.17 -0.75 4.39 5.23 3hq4R1 THR 144 HB 0.04 0.01 0.04 -0.04 4.32 4.36 3hq4R1 THR 144 HG23 0.02 0.06 0.01 -0.04 1.22 1.27 3hq4R1 VAL 145 H 0.04 0.10 0.17 -0.55 8.24 8.00 3hq4R1 VAL 145 HA 0.05 0.25 0.87 -0.75 4.13 4.55 3hq4R1 VAL 145 HB 0.06 -0.04 0.08 -0.04 2.12 2.18 3hq4R1 VAL 145 HG13 0.08 -0.02 -0.13 -0.04 0.97 0.87 3hq4R1 VAL 145 HG23 0.07 0.03 -0.15 -0.04 0.95 0.85 3hq4R1 VAL 146 H 0.05 0.54 0.26 -0.55 8.24 8.55 3hq4R1 VAL 146 HA 0.05 0.08 0.84 -0.75 4.13 4.35 3hq4R1 VAL 146 HB 0.05 0.03 0.03 -0.04 2.12 2.20 3hq4R1 VAL 146 HG13 0.07 0.00 -0.18 -0.04 0.97 0.82 3hq4R1 VAL 146 HG23 0.05 -0.00 -0.26 -0.04 0.95 0.69 3hq4R1 SER 147 H 0.06 0.75 0.33 -0.55 8.46 9.05 3hq4R1 SER 147 HA 0.09 0.10 1.03 -0.75 4.49 4.95 3hq4R1 SER 147 HB2 0.07 -0.01 0.02 -0.04 3.95 3.98 3hq4R1 SER 147 HB3 0.06 0.10 0.13 -0.04 3.93 4.18 3hq4R1 GLY 148 H 0.13 0.76 0.29 -0.55 8.43 9.07 3hq4R1 GLY 148 HA2 0.09 0.17 0.72 -0.51 4.01 4.48 3hq4R1 GLY 148 HA3 0.11 0.01 0.35 -0.51 4.01 3.96 3hq4R1 ALA 149 H 0.12 -0.01 -0.58 -0.55 8.40 7.38 3hq4R1 ALA 149 HA 0.08 -0.05 0.07 -0.75 4.34 3.68 3hq4R1 ALA 149 HB3 0.10 0.03 -0.26 -0.04 1.41 1.24 3hq4R1 SER 150 H 0.08 0.03 0.06 -0.55 8.46 8.07 3hq4R1 SER 150 HA -0.19 0.31 0.81 -0.75 4.49 4.66 3hq4R1 SER 150 HB2 -0.04 -0.03 0.15 -0.04 3.95 3.99 3hq4R1 SER 150 HB3 -0.02 0.09 0.03 -0.04 3.93 3.99 3hq4R1 SER 151 H -0.21 0.21 0.15 -0.55 8.46 8.06 3hq4R1 SER 151 HA 0.30 0.19 0.51 -0.75 4.49 4.74 3hq4R1 SER 151 HB2 0.47 -0.02 0.05 -0.04 3.95 4.40 3hq4R1 SER 151 HB3 0.13 0.23 0.23 -0.04 3.93 4.47 3hq4R1 THR 152 H 0.06 0.06 -0.13 -0.55 8.28 7.71 3hq4R1 THR 152 HA -0.57 0.16 0.16 -0.75 4.39 3.38 3hq4R1 THR 152 HB 0.02 -0.11 0.00 -0.04 4.32 4.19 3hq4R1 THR 152 HG23 0.01 0.03 -0.17 -0.04 1.22 1.06 3hq4R1 THR 153 H -0.02 -0.03 -0.24 -0.55 8.28 7.45 3hq4R1 THR 153 HA -0.03 0.08 0.28 -0.75 4.39 3.97 3hq4R1 THR 153 HB 0.04 -0.01 0.01 -0.04 4.32 4.32 3hq4R1 THR 153 HG23 0.01 0.05 -0.18 -0.04 1.22 1.07 3hq4R1 ASN 154 H 0.04 0.47 -0.33 -0.55 8.53 8.17 3hq4R1 ASN 154 HA 0.03 0.02 0.54 -0.75 4.76 4.60 3hq4R1 ASN 154 HB2 0.16 0.07 0.14 -0.04 2.88 3.21 3hq4R1 ASN 154 HB3 0.09 0.04 -0.02 -0.04 2.79 2.86 3hq4R1 ASN 154 HD21 0.21 0.29 -0.04 -0.04 7.03 7.45 3hq4R1 ASN 154 HD22 0.33 0.40 -0.05 -0.04 7.74 8.38 3hq4R1 SER 155 H -0.24 0.25 -0.28 -0.55 8.46 7.64 3hq4R1 SER 155 HA -0.01 0.19 0.37 -0.75 4.49 4.28 3hq4R1 SER 155 HB2 -0.18 -0.02 -0.11 -0.04 3.95 3.60 3hq4R1 SER 155 HB3 -1.09 -0.00 -0.03 -0.04 3.93 2.76 3hq4R1 LEU 156 H -0.10 0.24 -0.36 -0.55 8.37 7.60 3hq4R1 LEU 156 HA -0.03 0.07 0.29 -0.75 4.35 3.93 3hq4R1 LEU 156 HB2 -0.05 -0.05 -0.13 -0.04 1.64 1.37 3hq4R1 LEU 156 HB3 -0.05 0.02 0.00 -0.04 1.64 1.58 3hq4R1 LEU 156 HG -0.03 0.01 -0.42 -0.04 1.64 1.16 3hq4R1 LEU 156 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.72 3hq4R1 LEU 156 HD23 -0.02 -0.01 -0.28 -0.04 0.89 0.54 3hq4R1 ALA 157 H -0.05 0.54 -0.08 -0.55 8.40 8.27 3hq4R1 ALA 157 HA -0.06 -0.04 0.20 -0.75 4.34 3.69 3hq4R1 ALA 157 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 3hq4R1 PRO 158 HA -0.29 0.08 0.30 -0.51 4.44 4.02 3hq4R1 PRO 158 HB2 -1.74 0.06 -0.12 -0.04 2.28 0.43 3hq4R1 PRO 158 HB3 -0.41 0.07 -0.02 -0.04 2.02 1.62 3hq4R1 PRO 158 HG2 -0.39 0.04 -0.18 -0.04 2.03 1.46 3hq4R1 PRO 158 HG3 -0.14 0.07 -0.13 -0.04 2.03 1.79 3hq4R1 PRO 158 HD2 -0.10 0.10 -0.43 -0.04 3.68 3.21 3hq4R1 PRO 158 HD3 -0.10 0.09 -0.05 -0.04 3.65 3.55 3hq4R1 VAL 159 H -0.23 0.26 -0.51 -0.55 8.24 7.22 3hq4R1 VAL 159 HA -0.08 0.07 0.40 -0.75 4.13 3.76 3hq4R1 VAL 159 HB 0.03 0.13 0.05 -0.04 2.12 2.29 3hq4R1 VAL 159 HG13 0.17 -0.02 -0.22 -0.04 0.97 0.86 3hq4R1 VAL 159 HG23 0.34 0.01 -0.10 -0.04 0.95 1.16 3hq4R1 ALA 160 H -0.06 0.58 -0.07 -0.55 8.40 8.30 3hq4R1 ALA 160 HA -0.01 -0.01 0.25 -0.75 4.34 3.82 3hq4R1 ALA 160 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.32 3hq4R1 LYS 161 H -0.09 0.61 -0.23 -0.55 8.42 8.16 3hq4R1 LYS 161 HA -0.03 0.00 0.42 -0.75 4.32 3.95 3hq4R1 LYS 161 HB2 -0.07 -0.03 0.03 -0.04 1.87 1.76 3hq4R1 LYS 161 HB3 -0.12 0.10 0.08 -0.04 1.79 1.81 3hq4R1 LYS 161 HG2 -0.06 0.06 -0.24 -0.04 1.46 1.17 3hq4R1 LYS 161 HG3 -0.04 -0.10 -0.05 -0.04 1.46 1.22 3hq4R1 LYS 161 HD2 -0.06 -0.02 0.00 -0.04 1.69 1.56 3hq4R1 LYS 161 HD3 -0.08 0.05 0.01 -0.04 1.68 1.63 3hq4R1 LYS 161 HE2 -0.06 0.05 0.02 -0.04 2.99 2.95 3hq4R1 LYS 161 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.88 3hq4R1 VAL 162 H -0.07 0.45 -0.25 -0.55 8.24 7.81 3hq4R1 VAL 162 HA 0.01 0.05 0.41 -0.75 4.13 3.85 3hq4R1 VAL 162 HB 0.00 0.11 0.12 -0.04 2.12 2.30 3hq4R1 VAL 162 HG13 0.11 -0.02 -0.31 -0.04 0.97 0.71 3hq4R1 VAL 162 HG23 0.02 0.03 0.01 -0.04 0.95 0.97 3hq4R1 LEU 163 H 0.04 0.54 -0.16 -0.55 8.37 8.23 3hq4R1 LEU 163 HA 0.28 0.01 0.26 -0.75 4.35 4.15 3hq4R1 LEU 163 HB2 0.03 0.07 0.03 -0.04 1.64 1.73 3hq4R1 LEU 163 HB3 0.03 -0.04 -0.16 -0.04 1.64 1.44 3hq4R1 LEU 163 HG 0.01 0.11 -0.07 -0.04 1.64 1.65 3hq4R1 LEU 163 HD13 0.01 -0.02 -0.21 -0.04 0.93 0.66 3hq4R1 LEU 163 HD23 -0.19 -0.01 -0.13 -0.04 0.89 0.52 3hq4R1 ASN 164 H 0.04 0.54 -0.29 -0.55 8.53 8.28 3hq4R1 ASN 164 HA 0.06 -0.14 0.53 -0.75 4.76 4.46 3hq4R1 ASN 164 HB2 0.02 0.03 0.07 -0.04 2.88 2.95 3hq4R1 ASN 164 HB3 0.01 0.11 0.11 -0.04 2.79 2.97 3hq4R1 ASN 164 HD21 -0.00 0.03 -0.10 -0.04 7.03 6.92 3hq4R1 ASN 164 HD22 -0.01 0.02 -0.11 -0.04 7.74 7.60 3hq4R1 ASP 165 H 0.01 0.69 0.02 -0.55 8.40 8.57 3hq4R1 ASP 165 HA -0.02 0.01 0.33 -0.75 4.63 4.20 3hq4R1 ASP 165 HB2 -0.02 0.06 0.15 -0.04 2.71 2.86 3hq4R1 ASP 165 HB3 -0.04 -0.03 -0.01 -0.04 2.70 2.58 3hq4R1 ASP 166 H 0.00 0.57 -0.22 -0.55 8.40 8.21 3hq4R1 ASP 166 HA -0.24 0.14 0.59 -0.75 4.63 4.36 3hq4R1 ASP 166 HB2 -0.17 0.17 0.04 -0.04 2.71 2.71 3hq4R1 ASP 166 HB3 -0.82 -0.08 0.02 -0.04 2.70 1.78 3hq4R1 PHE 167 H 0.10 0.28 -0.17 -0.55 8.34 8.00 3hq4R1 PHE 167 HA -0.01 0.13 0.94 -0.75 4.62 4.93 3hq4R1 PHE 167 HB2 -0.00 0.22 -0.04 -0.04 3.15 3.28 3hq4R1 PHE 167 HB3 -0.00 -0.10 0.03 -0.04 3.06 2.95 3hq4R1 PHE 167 HD2 -0.00 0.06 -0.06 -0.04 7.28 7.24 3hq4R1 PHE 167 HE2 -0.01 -0.05 -0.17 -0.04 7.38 7.11 3hq4R1 PHE 167 HZ -0.01 0.06 -0.39 -0.04 7.32 6.95 3hq4R1 GLY 168 H 0.07 0.39 0.07 -0.55 8.43 8.42 3hq4R1 GLY 168 HA2 0.03 0.12 0.45 -0.51 4.01 4.10 3hq4R1 GLY 168 HA3 0.04 0.01 0.58 -0.51 4.01 4.14 3hq4R1 LEU 169 H 0.04 0.13 0.13 -0.55 8.37 8.12 3hq4R1 LEU 169 HA 0.04 0.11 0.56 -0.75 4.35 4.31 3hq4R1 LEU 169 HB2 0.03 -0.05 -0.13 -0.04 1.64 1.45 3hq4R1 LEU 169 HB3 0.02 0.01 0.07 -0.04 1.64 1.70 3hq4R1 LEU 169 HG 0.01 0.08 -0.40 -0.04 1.64 1.28 3hq4R1 LEU 169 HD13 0.01 0.02 -0.13 -0.04 0.93 0.79 3hq4R1 LEU 169 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.67 3hq4R1 VAL 170 H 0.02 0.50 0.43 -0.55 8.24 8.63 3hq4R1 VAL 170 HA 0.01 0.10 0.78 -0.75 4.13 4.27 3hq4R1 VAL 170 HB 0.01 0.06 0.06 -0.04 2.12 2.21 3hq4R1 VAL 170 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.82 3hq4R1 VAL 170 HG23 0.02 -0.01 -0.19 -0.04 0.95 0.73 3hq4R1 GLU 171 H 0.00 0.34 0.32 -0.55 8.60 8.72 3hq4R1 GLU 171 HA 0.00 0.26 0.55 -0.75 4.29 4.34 3hq4R1 GLU 171 HB2 -0.00 0.03 0.20 -0.04 2.09 2.28 3hq4R1 GLU 171 HB3 0.00 0.18 -0.06 -0.04 1.99 2.07 3hq4R1 GLU 171 HG2 -0.00 -0.12 -0.07 -0.04 2.34 2.10 3hq4R1 GLU 171 HG3 -0.00 -0.03 -0.31 -0.04 2.34 1.96 3hq4R1 GLY 172 H -0.00 0.57 0.43 -0.55 8.43 8.88 3hq4R1 GLY 172 HA2 -0.01 0.18 0.99 -0.51 4.01 4.67 3hq4R1 GLY 172 HA3 -0.01 -0.05 0.27 -0.51 4.01 3.71 3hq4R1 LEU 173 H -0.01 0.70 0.47 -0.55 8.37 8.99 3hq4R1 LEU 173 HA -0.01 0.23 1.06 -0.75 4.35 4.88 3hq4R1 LEU 173 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 3hq4R1 LEU 173 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.62 3hq4R1 LEU 173 HG -0.01 -0.01 -0.24 -0.04 1.64 1.34 3hq4R1 LEU 173 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 3hq4R1 LEU 173 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 3hq4R1 MET 174 H -0.01 0.48 0.55 -0.55 8.47 8.95 3hq4R1 MET 174 HA -0.01 0.35 1.13 -0.75 4.52 5.23 3hq4R1 MET 174 HB2 -0.01 0.01 -0.12 -0.04 2.15 1.99 3hq4R1 MET 174 HB3 -0.00 -0.09 0.01 -0.04 2.03 1.91 3hq4R1 MET 174 HG2 0.01 -0.05 -0.50 -0.04 2.63 2.04 3hq4R1 MET 174 HG3 -0.00 0.18 -0.13 -0.04 2.56 2.57 3hq4R1 MET 174 HE3 0.01 -0.08 -0.23 -0.04 2.10 1.76 3hq4R1 THR 175 H -0.02 0.59 0.36 -0.55 8.28 8.66 3hq4R1 THR 175 HA 0.00 0.21 0.49 -0.75 4.39 4.35 3hq4R1 THR 175 HB -0.02 -0.01 0.12 -0.04 4.32 4.38 3hq4R1 THR 175 HG23 -0.00 -0.02 -0.26 -0.04 1.22 0.89 3hq4R1 THR 176 H 0.04 0.55 0.33 -0.55 8.28 8.65 3hq4R1 THR 176 HA 0.05 0.31 1.19 -0.75 4.39 5.19 3hq4R1 THR 176 HB 0.13 -0.05 0.06 -0.04 4.32 4.42 3hq4R1 THR 176 HG23 0.14 -0.02 -0.00 -0.04 1.22 1.30 3hq4R1 ILE 177 H -0.00 0.54 0.24 -0.55 8.25 8.47 3hq4R1 ILE 177 HA 0.04 0.20 0.97 -0.75 4.18 4.64 3hq4R1 ILE 177 HB -0.04 -0.07 0.24 -0.04 1.89 1.97 3hq4R1 ILE 177 HG12 -0.00 0.04 0.00 -0.04 1.49 1.49 3hq4R1 ILE 177 HG13 -0.02 -0.09 -0.16 -0.04 1.21 0.91 3hq4R1 ILE 177 HG23 0.02 0.01 -0.07 -0.04 0.93 0.85 3hq4R1 ILE 177 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.75 3hq4R1 HIS 178 H 0.13 0.76 0.30 -0.55 8.41 9.05 3hq4R1 HIS 178 HA -0.06 -0.03 0.69 -0.75 4.63 4.48 3hq4R1 HIS 178 HB2 0.05 -0.06 -0.20 -0.04 3.26 3.01 3hq4R1 HIS 178 HB3 0.03 0.05 -0.03 -0.04 3.20 3.21 3hq4R1 HIS 178 HD2 0.22 -0.08 -0.08 -0.04 6.97 6.99 3hq4R1 HIS 178 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.62 3hq4R1 ALA 179 H -0.25 0.02 0.10 -0.55 8.40 7.72 3hq4R1 ALA 179 HA 0.04 0.18 0.61 -0.75 4.34 4.42 3hq4R1 ALA 179 HB3 -0.15 0.07 -0.16 -0.04 1.41 1.13 3hq4R1 TYR 180 H 0.04 0.43 0.33 -0.55 8.29 8.54 3hq4R1 TYR 180 HA 0.07 -0.00 0.41 -0.75 4.56 4.28 3hq4R1 TYR 180 HB2 0.03 -0.03 0.07 -0.04 3.06 3.09 3hq4R1 TYR 180 HB3 0.03 0.15 0.02 -0.04 2.98 3.15 3hq4R1 TYR 180 HD2 0.03 0.08 -0.11 -0.04 7.15 7.11 3hq4R1 TYR 180 HE2 0.02 -0.02 -0.23 -0.04 6.85 6.58 3hq4R1 THR 181 H 0.17 0.10 0.19 -0.55 8.28 8.19 3hq4R1 THR 181 HA 0.06 0.31 1.02 -0.75 4.39 5.02 3hq4R1 THR 181 HB 0.06 -0.19 0.20 -0.04 4.32 4.35 3hq4R1 THR 181 HG23 0.12 0.06 -0.11 -0.04 1.22 1.25 3hq4R1 GLY 182 H 0.07 0.10 0.18 -0.55 8.43 8.24 3hq4R1 GLY 182 HA2 0.11 0.17 0.28 -0.51 4.01 4.05 3hq4R1 GLY 182 HA3 0.08 -0.01 0.36 -0.51 4.01 3.93 3hq4R1 ASP 183 H 0.07 -0.03 -0.19 -0.55 8.40 7.70 3hq4R1 ASP 183 HA 0.10 0.16 0.73 -0.75 4.63 4.86 3hq4R1 ASP 183 HB2 0.13 -0.01 0.12 -0.04 2.71 2.91 3hq4R1 ASP 183 HB3 0.06 0.00 0.10 -0.04 2.70 2.81 3hq4R1 GLN 184 H 0.11 0.33 -0.21 -0.55 8.47 8.15 3hq4R1 GLN 184 HA 0.09 0.20 0.93 -0.75 4.36 4.82 3hq4R1 GLN 184 HB2 0.10 0.07 0.12 -0.04 2.15 2.40 3hq4R1 GLN 184 HB3 0.03 0.19 0.10 -0.04 2.02 2.29 3hq4R1 GLN 184 HG2 -0.00 0.01 0.07 -0.04 2.40 2.43 3hq4R1 GLN 184 HG3 0.05 -0.19 -0.06 -0.04 2.39 2.15 3hq4R1 GLN 184 HE21 0.06 0.07 0.00 -0.04 6.97 7.06 3hq4R1 GLN 184 HE22 0.00 0.15 0.02 -0.04 7.69 7.81 3hq4R1 ASN 185 H 0.07 0.45 0.08 -0.55 8.53 8.58 3hq4R1 ASN 185 HA 0.06 0.01 0.46 -0.75 4.76 4.53 3hq4R1 ASN 185 HB2 0.04 0.12 -0.31 -0.04 2.88 2.69 3hq4R1 ASN 185 HB3 0.03 0.13 -0.14 -0.04 2.79 2.77 3hq4R1 ASN 185 HD21 0.10 -0.01 -0.28 -0.04 7.03 6.81 3hq4R1 ASN 185 HD22 0.07 0.37 0.17 -0.04 7.74 8.31 3hq4R1 THR 186 H 0.02 0.13 0.14 -0.55 8.28 8.03 3hq4R1 THR 186 HA -0.04 0.03 0.52 -0.75 4.39 4.15 3hq4R1 THR 186 HB 0.00 -0.01 0.06 -0.04 4.32 4.33 3hq4R1 THR 186 HG23 -0.01 -0.00 -0.05 -0.04 1.22 1.12 3hq4R1 GLN 187 H 0.00 0.15 -0.03 -0.55 8.47 8.05 3hq4R1 GLN 187 HA -0.02 0.08 0.71 -0.75 4.36 4.38 3hq4R1 GLN 187 HB2 0.00 0.00 -0.01 -0.04 2.15 2.10 3hq4R1 GLN 187 HB3 -0.00 0.09 0.01 -0.04 2.02 2.07 3hq4R1 GLN 187 HG2 -0.01 -0.08 -0.17 -0.04 2.40 2.11 3hq4R1 GLN 187 HG3 -0.00 0.02 -0.02 -0.04 2.39 2.34 3hq4R1 GLN 187 HE21 -0.01 0.01 0.00 -0.04 6.97 6.92 3hq4R1 GLN 187 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 3hq4R1 ASP 188 H -0.01 0.01 0.10 -0.55 8.40 7.95 3hq4R1 ASP 188 HA 0.00 0.24 0.48 -0.75 4.63 4.60 3hq4R1 ASP 188 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.75 3hq4R1 ASP 188 HB3 0.00 0.05 -0.07 -0.04 2.70 2.64 3hq4R1 ALA 189 H 0.03 0.60 0.31 -0.55 8.40 8.79 3hq4R1 ALA 189 HA 0.01 0.03 0.59 -0.75 4.34 4.22 3hq4R1 ALA 189 HB3 0.02 -0.00 -0.08 -0.04 1.41 1.31 3hq4R1 PRO 190 HA 0.04 -0.01 0.44 -0.51 4.44 4.39 3hq4R1 PRO 190 HB2 0.01 0.01 0.04 -0.04 2.28 2.30 3hq4R1 PRO 190 HB3 0.02 0.04 0.06 -0.04 2.02 2.09 3hq4R1 PRO 190 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 3hq4R1 PRO 190 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 3hq4R1 PRO 190 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 3hq4R1 PRO 190 HD3 0.01 0.14 0.19 -0.04 3.65 3.95 3hq4R1 HIS 191 H 0.11 0.11 0.14 -0.55 8.41 8.22 3hq4R1 HIS 191 HA 0.01 0.26 0.88 -0.75 4.63 5.02 3hq4R1 HIS 191 HB2 0.00 0.15 -0.03 -0.04 3.26 3.35 3hq4R1 HIS 191 HB3 -0.00 -0.15 -0.01 -0.04 3.20 2.99 3hq4R1 HIS 191 HD2 0.01 0.22 -0.08 -0.04 6.97 7.07 3hq4R1 HIS 191 HE1 -0.01 0.01 0.04 -0.04 7.75 7.74 3hq4R1 ARG 192 H -0.59 0.23 0.14 -0.55 8.46 7.68 3hq4R1 ARG 192 HA -0.09 0.11 0.20 -0.75 4.34 3.81 3hq4R1 ARG 192 HB2 -0.10 0.06 0.09 -0.04 1.90 1.91 3hq4R1 ARG 192 HB3 -0.29 -0.00 0.18 -0.04 1.80 1.65 3hq4R1 ARG 192 HG2 -0.07 0.02 -0.29 -0.04 1.67 1.29 3hq4R1 ARG 192 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.63 3hq4R1 ARG 192 HD2 0.06 -0.00 -0.03 -0.04 3.22 3.21 3hq4R1 ARG 192 HD3 0.05 0.03 0.01 -0.04 3.22 3.26 3hq4R1 LYS 193 H -0.32 0.05 -0.08 -0.55 8.42 7.52 3hq4R1 LYS 193 HA 0.02 0.23 0.71 -0.75 4.32 4.53 3hq4R1 LYS 193 HB2 0.28 -0.08 0.05 -0.04 1.87 2.09 3hq4R1 LYS 193 HB3 0.07 0.03 0.15 -0.04 1.79 2.00 3hq4R1 LYS 193 HG2 -0.03 0.02 -0.08 -0.04 1.46 1.33 3hq4R1 LYS 193 HG3 0.06 0.00 0.04 -0.04 1.46 1.53 3hq4R1 LYS 193 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 3hq4R1 LYS 193 HD3 -0.02 0.04 0.03 -0.04 1.68 1.68 3hq4R1 LYS 193 HE2 -0.14 0.03 -0.01 -0.04 2.99 2.82 3hq4R1 LYS 193 HE3 -0.11 -0.01 0.01 -0.04 2.99 2.84 3hq4R1 GLY 194 H 0.14 0.54 -0.47 -0.55 8.43 8.09 3hq4R1 GLY 194 HA2 0.07 0.08 0.27 -0.51 4.01 3.91 3hq4R1 GLY 194 HA3 0.05 0.12 0.52 -0.51 4.01 4.19 3hq4R1 ASP 195 H 0.25 0.00 -0.31 -0.55 8.40 7.79 3hq4R1 ASP 195 HA -0.03 0.16 0.65 -0.75 4.63 4.66 3hq4R1 ASP 195 HB2 -0.08 0.11 0.03 -0.04 2.71 2.72 3hq4R1 ASP 195 HB3 -0.48 -0.02 0.15 -0.04 2.70 2.31 3hq4R1 LYS 196 H -0.02 0.29 0.22 -0.55 8.42 8.35 3hq4R1 LYS 196 HA -0.01 0.10 0.40 -0.75 4.32 4.07 3hq4R1 LYS 196 HB2 -0.02 -0.00 0.17 -0.04 1.87 1.98 3hq4R1 LYS 196 HB3 -0.01 0.04 0.06 -0.04 1.79 1.84 3hq4R1 LYS 196 HG2 0.00 0.02 0.06 -0.04 1.46 1.50 3hq4R1 LYS 196 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 3hq4R1 LYS 196 HD2 0.00 0.01 0.03 -0.04 1.69 1.70 3hq4R1 LYS 196 HD3 0.00 0.07 0.08 -0.04 1.68 1.79 3hq4R1 LYS 196 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.96 3hq4R1 LYS 196 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 3hq4R1 ARG 197 H -0.09 -0.06 -0.43 -0.55 8.46 7.33 3hq4R1 ARG 197 HA -0.04 0.25 0.78 -0.75 4.34 4.58 3hq4R1 ARG 197 HB2 -0.06 -0.11 0.11 -0.04 1.90 1.80 3hq4R1 ARG 197 HB3 -0.05 0.13 -0.01 -0.04 1.80 1.84 3hq4R1 ARG 197 HG2 -0.03 0.06 0.05 -0.04 1.67 1.71 3hq4R1 ARG 197 HG3 -0.03 -0.08 -0.15 -0.04 1.67 1.37 3hq4R1 ARG 197 HD2 -0.03 -0.09 -0.01 -0.04 3.22 3.06 3hq4R1 ARG 197 HD3 -0.03 0.26 0.07 -0.04 3.22 3.48 3hq4R1 ARG 198 H -0.19 -0.03 0.03 -0.55 8.46 7.72 3hq4R1 ARG 198 HA -0.11 0.16 0.61 -0.75 4.34 4.25 3hq4R1 ARG 198 HB2 -0.74 -0.07 0.11 -0.04 1.90 1.16 3hq4R1 ARG 198 HB3 -0.37 0.15 0.14 -0.04 1.80 1.68 3hq4R1 ARG 198 HG2 -0.10 0.05 0.02 -0.04 1.67 1.60 3hq4R1 ARG 198 HG3 -0.16 -0.06 0.05 -0.04 1.67 1.46 3hq4R1 ARG 198 HD2 -0.04 0.10 -0.07 -0.04 3.22 3.16 3hq4R1 ARG 198 HD3 -0.06 -0.03 -0.03 -0.04 3.22 3.06 3hq4R1 ALA 199 H -0.10 0.09 -0.57 -0.55 8.40 7.27 3hq4R1 ALA 199 HA 0.11 0.07 0.47 -0.75 4.34 4.24 3hq4R1 ALA 199 HB3 0.03 0.05 -0.02 -0.04 1.41 1.43 3hq4R1 ARG 200 H -0.03 0.36 -0.58 -0.55 8.46 7.66 3hq4R1 ARG 200 HA -0.01 -0.06 0.23 -0.75 4.34 3.75 3hq4R1 ARG 200 HB2 -0.03 0.16 -0.00 -0.04 1.90 1.99 3hq4R1 ARG 200 HB3 -0.02 -0.04 -0.02 -0.04 1.80 1.67 3hq4R1 ARG 200 HG2 -0.02 0.05 0.08 -0.04 1.67 1.73 3hq4R1 ARG 200 HG3 -0.02 -0.02 0.07 -0.04 1.67 1.66 3hq4R1 ARG 200 HD2 -0.01 -0.07 -0.18 -0.04 3.22 2.92 3hq4R1 ARG 200 HD3 -0.01 0.05 -0.00 -0.04 3.22 3.22 3hq4R1 ALA 201 H -0.02 -0.02 -0.00 -0.55 8.40 7.80 3hq4R1 ALA 201 HA -0.05 0.18 0.00 -0.75 4.34 3.72 3hq4R1 ALA 201 HB3 -0.04 -0.03 0.10 -0.04 1.41 1.40 3hq4R1 ALA 202 H -0.10 0.57 0.27 -0.55 8.40 8.60 3hq4R1 ALA 202 HA -0.11 0.08 0.40 -0.75 4.34 3.96 3hq4R1 ALA 202 HB3 -0.27 -0.02 -0.01 -0.04 1.41 1.07 3hq4R1 ALA 203 H -0.26 0.15 -0.20 -0.55 8.40 7.54 3hq4R1 ALA 203 HA -0.35 0.18 0.49 -0.75 4.34 3.90 3hq4R1 ALA 203 HB3 -0.28 0.01 0.06 -0.04 1.41 1.15 3hq4R1 GLU 204 H -0.10 0.37 -0.47 -0.55 8.60 7.85 3hq4R1 GLU 204 HA -0.03 0.20 0.91 -0.75 4.29 4.62 3hq4R1 GLU 204 HB2 -0.04 0.02 -0.02 -0.04 2.09 2.02 3hq4R1 GLU 204 HB3 -0.03 -0.01 0.14 -0.04 1.99 2.06 3hq4R1 GLU 204 HG2 -0.07 -0.15 -0.31 -0.04 2.34 1.78 3hq4R1 GLU 204 HG3 -0.04 -0.02 -0.04 -0.04 2.34 2.20 3hq4R1 ASN 205 H -0.04 0.29 -0.05 -0.55 8.53 8.19 3hq4R1 ASN 205 HA -0.01 0.13 0.93 -0.75 4.76 5.06 3hq4R1 ASN 205 HB2 -0.03 0.11 -0.15 -0.04 2.88 2.77 3hq4R1 ASN 205 HB3 -0.01 0.07 -0.21 -0.04 2.79 2.60 3hq4R1 ASN 205 HD21 -0.01 -0.07 -0.03 -0.04 7.03 6.88 3hq4R1 ASN 205 HD22 -0.01 -0.01 0.06 -0.04 7.74 7.74 3hq4R1 ILE 206 H 0.00 0.15 0.14 -0.55 8.25 7.99 3hq4R1 ILE 206 HA 0.02 0.22 0.83 -0.75 4.18 4.49 3hq4R1 ILE 206 HB 0.00 -0.02 0.16 -0.04 1.89 2.00 3hq4R1 ILE 206 HG12 0.02 0.00 -0.02 -0.04 1.49 1.45 3hq4R1 ILE 206 HG13 0.01 -0.03 -0.03 -0.04 1.21 1.12 3hq4R1 ILE 206 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.70 3hq4R1 ILE 206 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.84 3hq4R1 ILE 207 H 0.01 0.67 0.13 -0.55 8.25 8.51 3hq4R1 ILE 207 HA -0.01 0.18 0.84 -0.75 4.18 4.43 3hq4R1 ILE 207 HB 0.00 -0.03 0.13 -0.04 1.89 1.94 3hq4R1 ILE 207 HG12 -0.02 0.01 -0.35 -0.04 1.49 1.09 3hq4R1 ILE 207 HG13 -0.01 0.13 -0.44 -0.04 1.21 0.85 3hq4R1 ILE 207 HG23 -0.03 0.02 -0.20 -0.04 0.93 0.68 3hq4R1 ILE 207 HD13 -0.03 0.06 -0.17 -0.04 0.88 0.70 3hq4R1 PRO 208 HA -0.00 0.21 0.76 -0.51 4.44 4.89 3hq4R1 PRO 208 HB2 -0.01 -0.04 0.07 -0.04 2.28 2.25 3hq4R1 PRO 208 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 3hq4R1 PRO 208 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 3hq4R1 PRO 208 HG3 -0.01 0.04 0.04 -0.04 2.03 2.07 3hq4R1 PRO 208 HD2 -0.01 0.06 0.24 -0.04 3.68 3.93 3hq4R1 PRO 208 HD3 -0.01 0.30 0.14 -0.04 3.65 4.04 3hq4R1 ASN 209 H -0.01 0.66 0.41 -0.55 8.53 9.03 3hq4R1 ASN 209 HA -0.03 0.04 0.43 -0.75 4.76 4.45 3hq4R1 ASN 209 HB2 -0.04 0.07 -0.30 -0.04 2.88 2.57 3hq4R1 ASN 209 HB3 -0.05 0.04 -0.05 -0.04 2.79 2.69 3hq4R1 ASN 209 HD21 -0.09 -0.21 0.09 -0.04 7.03 6.78 3hq4R1 ASN 209 HD22 -0.05 0.44 0.28 -0.04 7.74 8.37 3hq4R1 SER 210 H -0.03 0.10 0.17 -0.55 8.46 8.15 3hq4R1 SER 210 HA -0.02 0.11 0.60 -0.75 4.49 4.43 3hq4R1 SER 210 HB2 -0.02 0.05 0.12 -0.04 3.95 4.06 3hq4R1 SER 210 HB3 -0.02 0.03 0.13 -0.04 3.93 4.03 3hq4R1 THR 211 H -0.01 0.41 0.31 -0.55 8.28 8.44 3hq4R1 THR 211 HA -0.02 0.11 0.34 -0.75 4.39 4.06 3hq4R1 THR 211 HB -0.02 0.20 0.05 -0.04 4.32 4.51 3hq4R1 THR 211 HG23 0.01 -0.00 -0.21 -0.04 1.22 0.97 3hq4R1 GLY 212 H -0.01 0.19 0.09 -0.55 8.43 8.15 3hq4R1 GLY 212 HA2 -0.01 0.25 0.74 -0.51 4.01 4.48 3hq4R1 GLY 212 HA3 -0.01 0.11 0.30 -0.51 4.01 3.91 3hq4R1 ALA 213 H -0.00 0.06 -0.40 -0.55 8.40 7.51 3hq4R1 ALA 213 HA -0.00 0.05 0.06 -0.75 4.34 3.69 3hq4R1 ALA 213 HB3 -0.01 0.01 -0.16 -0.04 1.41 1.21 3hq4R1 ALA 214 H -0.00 0.09 -0.34 -0.55 8.40 7.60 3hq4R1 ALA 214 HA -0.01 0.14 0.28 -0.75 4.34 4.00 3hq4R1 ALA 214 HB3 -0.01 -0.01 -0.29 -0.04 1.41 1.07 3hq4R1 LYS 215 H -0.00 -0.02 -0.22 -0.55 8.42 7.61 3hq4R1 LYS 215 HA -0.00 0.26 0.47 -0.75 4.32 4.29 3hq4R1 LYS 215 HB2 -0.00 -0.03 0.20 -0.04 1.87 1.99 3hq4R1 LYS 215 HB3 -0.00 -0.05 0.15 -0.04 1.79 1.84 3hq4R1 LYS 215 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.41 3hq4R1 LYS 215 HG3 -0.00 0.02 -0.05 -0.04 1.46 1.38 3hq4R1 LYS 215 HD2 -0.00 0.07 0.13 -0.04 1.69 1.84 3hq4R1 LYS 215 HD3 -0.00 -0.04 0.13 -0.04 1.68 1.73 3hq4R1 LYS 215 HE2 -0.00 0.02 0.05 -0.04 2.99 3.02 3hq4R1 LYS 215 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.95 3hq4R1 ALA 216 H -0.00 0.75 -0.26 -0.55 8.40 8.34 3hq4R1 ALA 216 HA 0.00 0.18 0.77 -0.75 4.34 4.53 3hq4R1 ALA 216 HB3 0.00 -0.02 0.05 -0.04 1.41 1.41 3hq4R1 ILE 217 H -0.00 0.53 -0.45 -0.55 8.25 7.77 3hq4R1 ILE 217 HA -0.00 0.01 0.36 -0.75 4.18 3.79 3hq4R1 ILE 217 HB -0.01 0.11 0.14 -0.04 1.89 2.09 3hq4R1 ILE 217 HG12 -0.02 0.02 -0.10 -0.04 1.49 1.35 3hq4R1 ILE 217 HG13 -0.02 -0.07 -0.04 -0.04 1.21 1.05 3hq4R1 ILE 217 HG23 -0.01 0.04 -0.10 -0.04 0.93 0.82 3hq4R1 ILE 217 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.76 3hq4R1 GLY 218 H -0.00 0.16 -0.34 -0.55 8.43 7.70 3hq4R1 GLY 218 HA2 -0.01 0.23 0.04 -0.51 4.01 3.76 3hq4R1 GLY 218 HA3 -0.00 0.03 0.22 -0.51 4.01 3.75 3hq4R1 LYS 219 H 0.00 0.30 -0.36 -0.55 8.42 7.81 3hq4R1 LYS 219 HA 0.00 0.07 0.46 -0.75 4.32 4.10 3hq4R1 LYS 219 HB2 0.01 0.17 0.07 -0.04 1.87 2.08 3hq4R1 LYS 219 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 3hq4R1 LYS 219 HG2 0.01 0.03 0.08 -0.04 1.46 1.54 3hq4R1 LYS 219 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 3hq4R1 LYS 219 HD2 0.01 0.02 0.06 -0.04 1.69 1.74 3hq4R1 LYS 219 HD3 0.02 -0.06 0.03 -0.04 1.68 1.63 3hq4R1 LYS 219 HE2 0.02 0.06 0.05 -0.04 2.99 3.08 3hq4R1 LYS 219 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 3hq4R1 VAL 220 H -0.00 0.39 -0.35 -0.55 8.24 7.73 3hq4R1 VAL 220 HA -0.00 0.18 0.79 -0.75 4.13 4.34 3hq4R1 VAL 220 HB -0.01 0.08 0.06 -0.04 2.12 2.21 3hq4R1 VAL 220 HG13 -0.02 -0.03 -0.12 -0.04 0.97 0.76 3hq4R1 VAL 220 HG23 0.01 -0.00 -0.24 -0.04 0.95 0.68 3hq4R1 ILE 221 H -0.01 0.59 0.02 -0.55 8.25 8.30 3hq4R1 ILE 221 HA -0.03 0.27 0.91 -0.75 4.18 4.58 3hq4R1 ILE 221 HB -0.02 -0.06 0.02 -0.04 1.89 1.79 3hq4R1 ILE 221 HG12 -0.04 0.15 -0.26 -0.04 1.49 1.30 3hq4R1 ILE 221 HG13 -0.03 -0.09 -0.29 -0.04 1.21 0.76 3hq4R1 ILE 221 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.75 3hq4R1 ILE 221 HD13 -0.04 -0.00 -0.11 -0.04 0.88 0.68 3hq4R1 PRO 222 HA -0.01 0.09 0.38 -0.51 4.44 4.40 3hq4R1 PRO 222 HB2 -0.01 0.00 0.05 -0.04 2.28 2.27 3hq4R1 PRO 222 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 3hq4R1 PRO 222 HG2 -0.01 0.02 0.03 -0.04 2.03 2.02 3hq4R1 PRO 222 HG3 -0.01 0.13 -0.01 -0.04 2.03 2.10 3hq4R1 PRO 222 HD2 -0.02 0.05 0.10 -0.04 3.68 3.77 3hq4R1 PRO 222 HD3 -0.02 0.30 -0.36 -0.04 3.65 3.54 3hq4R1 GLU 223 H -0.01 0.09 -0.39 -0.55 8.60 7.74 3hq4R1 GLU 223 HA -0.01 0.12 0.28 -0.75 4.29 3.93 3hq4R1 GLU 223 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 3hq4R1 GLU 223 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 3hq4R1 GLU 223 HG2 -0.01 0.02 -0.17 -0.04 2.34 2.14 3hq4R1 GLU 223 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27 3hq4R1 ILE 224 H -0.01 0.43 -0.31 -0.55 8.25 7.81 3hq4R1 ILE 224 HA -0.00 0.33 0.92 -0.75 4.18 4.68 3hq4R1 ILE 224 HB -0.00 -0.06 0.09 -0.04 1.89 1.87 3hq4R1 ILE 224 HG12 -0.01 0.10 -0.08 -0.04 1.49 1.46 3hq4R1 ILE 224 HG13 -0.01 -0.10 -0.23 -0.04 1.21 0.83 3hq4R1 ILE 224 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.75 3hq4R1 ILE 224 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.66 3hq4R1 ASP 225 H -0.01 0.52 -0.11 -0.55 8.40 8.26 3hq4R1 ASP 225 HA -0.00 -0.20 0.46 -0.75 4.63 4.13 3hq4R1 ASP 225 HB2 -0.00 0.12 0.22 -0.04 2.71 3.01 3hq4R1 ASP 225 HB3 -0.00 0.06 0.14 -0.04 2.70 2.85 3hq4R1 GLY 226 H -0.00 0.07 0.29 -0.55 8.43 8.24 3hq4R1 GLY 226 HA2 -0.00 0.01 0.42 -0.51 4.01 3.93 3hq4R1 GLY 226 HA3 -0.00 0.09 0.45 -0.51 4.01 4.03 3hq4R1 LYS 227 H -0.00 0.43 -0.13 -0.55 8.42 8.17 3hq4R1 LYS 227 HA -0.00 0.26 1.04 -0.75 4.32 4.86 3hq4R1 LYS 227 HB2 -0.00 0.02 0.03 -0.04 1.87 1.88 3hq4R1 LYS 227 HB3 0.00 -0.09 -0.01 -0.04 1.79 1.65 3hq4R1 LYS 227 HG2 0.00 0.05 -0.03 -0.04 1.46 1.44 3hq4R1 LYS 227 HG3 -0.00 0.06 -0.29 -0.04 1.46 1.19 3hq4R1 LYS 227 HD2 0.00 -0.14 0.01 -0.04 1.69 1.53 3hq4R1 LYS 227 HD3 0.00 0.15 -0.14 -0.04 1.68 1.66 3hq4R1 LYS 227 HE2 0.00 -0.04 0.03 -0.04 2.99 2.95 3hq4R1 LYS 227 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 3hq4R1 LEU 228 H -0.00 0.12 0.03 -0.55 8.37 7.97 3hq4R1 LEU 228 HA -0.00 0.42 0.99 -0.75 4.35 5.00 3hq4R1 LEU 228 HB2 -0.01 0.07 -0.02 -0.04 1.64 1.64 3hq4R1 LEU 228 HB3 -0.01 -0.09 -0.10 -0.04 1.64 1.41 3hq4R1 LEU 228 HG -0.01 0.00 -0.24 -0.04 1.64 1.36 3hq4R1 LEU 228 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 3hq4R1 LEU 228 HD23 -0.00 0.03 -0.20 -0.04 0.89 0.68 3hq4R1 ASP 229 H -0.00 0.53 0.39 -0.55 8.40 8.76 3hq4R1 ASP 229 HA -0.00 -0.04 0.30 -0.75 4.63 4.14 3hq4R1 ASP 229 HB2 -0.00 0.16 -0.10 -0.04 2.71 2.72 3hq4R1 ASP 229 HB3 -0.00 0.03 0.03 -0.04 2.70 2.71 3hq4R1 GLY 230 H -0.00 0.25 0.27 -0.55 8.43 8.40 3hq4R1 GLY 230 HA2 -0.00 0.10 0.45 -0.51 4.01 4.05 3hq4R1 GLY 230 HA3 -0.00 0.14 0.85 -0.51 4.01 4.49 3hq4R1 GLY 231 H 0.00 0.49 0.32 -0.55 8.43 8.70 3hq4R1 GLY 231 HA2 -0.00 0.01 0.81 -0.51 4.01 4.31 3hq4R1 GLY 231 HA3 -0.00 0.07 0.43 -0.51 4.01 4.00 3hq4R1 ALA 232 H -0.00 0.64 0.43 -0.55 8.40 8.92 3hq4R1 ALA 232 HA 0.03 0.23 1.08 -0.75 4.34 4.93 3hq4R1 ALA 232 HB3 0.00 -0.02 -0.07 -0.04 1.41 1.28 3hq4R1 GLN 233 H 0.04 0.63 0.41 -0.55 8.47 9.00 3hq4R1 GLN 233 HA 0.01 0.20 0.61 -0.75 4.36 4.43 3hq4R1 GLN 233 HB2 0.02 -0.08 0.18 -0.04 2.15 2.24 3hq4R1 GLN 233 HB3 0.02 0.03 -0.07 -0.04 2.02 1.96 3hq4R1 GLN 233 HG2 0.01 -0.07 -0.25 -0.04 2.40 2.05 3hq4R1 GLN 233 HG3 0.00 0.00 -0.07 -0.04 2.39 2.28 3hq4R1 GLN 233 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 3hq4R1 GLN 233 HE22 -0.00 -0.03 -0.09 -0.04 7.69 7.53 3hq4R1 ARG 234 H 0.02 0.84 0.21 -0.55 8.46 8.97 3hq4R1 ARG 234 HA 0.11 0.31 0.84 -0.75 4.34 4.85 3hq4R1 ARG 234 HB2 0.04 0.00 0.16 -0.04 1.90 2.05 3hq4R1 ARG 234 HB3 0.10 0.02 -0.00 -0.04 1.80 1.88 3hq4R1 ARG 234 HG2 -0.01 -0.03 -0.07 -0.04 1.67 1.52 3hq4R1 ARG 234 HG3 -0.01 -0.05 -0.03 -0.04 1.67 1.54 3hq4R1 ARG 234 HD2 0.03 0.10 -0.08 -0.04 3.22 3.23 3hq4R1 ARG 234 HD3 -0.02 -0.03 -0.13 -0.04 3.22 3.00 3hq4R1 VAL 235 H 0.12 0.49 0.31 -0.55 8.24 8.61 3hq4R1 VAL 235 HA 0.06 0.36 0.96 -0.75 4.13 4.76 3hq4R1 VAL 235 HB 0.06 0.04 -0.02 -0.04 2.12 2.16 3hq4R1 VAL 235 HG13 0.04 0.01 -0.22 -0.04 0.97 0.76 3hq4R1 VAL 235 HG23 0.07 -0.03 -0.23 -0.04 0.95 0.71 3hq4R1 PRO 236 HA 0.33 0.12 0.36 -0.51 4.44 4.75 3hq4R1 PRO 236 HB2 0.06 -0.03 0.18 -0.04 2.28 2.45 3hq4R1 PRO 236 HB3 0.02 0.12 0.11 -0.04 2.02 2.24 3hq4R1 PRO 236 HG2 0.01 0.01 -0.19 -0.04 2.03 1.82 3hq4R1 PRO 236 HG3 -0.01 0.01 -0.16 -0.04 2.03 1.83 3hq4R1 PRO 236 HD2 0.05 0.03 0.02 -0.04 3.68 3.74 3hq4R1 PRO 236 HD3 0.04 0.30 0.11 -0.04 3.65 4.06 3hq4R1 VAL 237 H 0.16 0.48 0.03 -0.55 8.24 8.36 3hq4R1 VAL 237 HA 0.08 0.20 0.63 -0.75 4.13 4.28 3hq4R1 VAL 237 HB -0.02 -0.03 0.11 -0.04 2.12 2.14 3hq4R1 VAL 237 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 3hq4R1 VAL 237 HG23 0.00 -0.02 -0.10 -0.04 0.95 0.79 3hq4R1 ALA 238 H -0.08 0.14 0.15 -0.55 8.40 8.06 3hq4R1 ALA 238 HA -0.99 0.16 0.37 -0.75 4.34 3.13 3hq4R1 ALA 238 HB3 -0.14 0.00 0.06 -0.04 1.41 1.30 3hq4R1 THR 239 H -0.12 0.23 0.10 -0.55 8.28 7.93 3hq4R1 THR 239 HA -0.15 0.10 0.20 -0.75 4.39 3.79 3hq4R1 THR 239 HB -0.09 0.19 0.05 -0.04 4.32 4.42 3hq4R1 THR 239 HG23 -0.06 0.00 -0.11 -0.04 1.22 1.01 3hq4R1 GLY 240 H -0.16 -0.08 0.14 -0.55 8.43 7.78 3hq4R1 GLY 240 HA2 -0.11 0.02 0.51 -0.51 4.01 3.92 3hq4R1 GLY 240 HA3 -0.07 0.24 0.70 -0.51 4.01 4.37 3hq4R1 SER 241 H -0.14 0.46 0.39 -0.55 8.46 8.61 3hq4R1 SER 241 HA -0.17 0.29 0.93 -0.75 4.49 4.78 3hq4R1 SER 241 HB2 -1.71 0.02 0.01 -0.04 3.95 2.23 3hq4R1 SER 241 HB3 -0.62 0.10 0.05 -0.04 3.93 3.41 3hq4R1 LEU 242 H -0.11 0.71 0.34 -0.55 8.37 8.76 3hq4R1 LEU 242 HA -0.15 0.19 0.92 -0.75 4.35 4.55 3hq4R1 LEU 242 HB2 -0.83 -0.02 -0.15 -0.04 1.64 0.61 3hq4R1 LEU 242 HB3 -0.30 -0.02 0.11 -0.04 1.64 1.38 3hq4R1 LEU 242 HG -0.43 0.03 -0.35 -0.04 1.64 0.85 3hq4R1 LEU 242 HD13 -1.66 0.02 -0.25 -0.04 0.93 -1.00 3hq4R1 LEU 242 HD23 -0.62 0.00 -0.11 -0.04 0.89 0.12 3hq4R1 THR 243 H 0.01 0.81 0.31 -0.55 8.28 8.87 3hq4R1 THR 243 HA 0.04 0.14 1.13 -0.75 4.39 4.96 3hq4R1 THR 243 HB 0.04 0.11 0.12 -0.04 4.32 4.55 3hq4R1 THR 243 HG23 -0.01 -0.01 -0.27 -0.04 1.22 0.89 3hq4R1 GLU 244 H -0.04 0.86 0.42 -0.55 8.60 9.29 3hq4R1 GLU 244 HA -0.11 0.29 1.18 -0.75 4.29 4.90 3hq4R1 GLU 244 HB2 -0.06 -0.07 0.22 -0.04 2.09 2.14 3hq4R1 GLU 244 HB3 -0.07 0.05 -0.00 -0.04 1.99 1.93 3hq4R1 GLU 244 HG2 -0.17 0.01 -0.08 -0.04 2.34 2.06 3hq4R1 GLU 244 HG3 -0.12 -0.05 -0.06 -0.04 2.34 2.07 3hq4R1 LEU 245 H -0.04 0.75 0.34 -0.55 8.37 8.88 3hq4R1 LEU 245 HA -0.02 0.23 1.10 -0.75 4.35 4.91 3hq4R1 LEU 245 HB2 -0.00 -0.06 -0.27 -0.04 1.64 1.27 3hq4R1 LEU 245 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 3hq4R1 LEU 245 HG -0.00 0.05 -0.34 -0.04 1.64 1.31 3hq4R1 LEU 245 HD13 -0.01 0.04 -0.26 -0.04 0.93 0.67 3hq4R1 LEU 245 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.64 3hq4R1 THR 246 H -0.02 0.74 0.42 -0.55 8.28 8.87 3hq4R1 THR 246 HA -0.02 0.40 1.21 -0.75 4.39 5.23 3hq4R1 THR 246 HB -0.02 -0.07 0.17 -0.04 4.32 4.37 3hq4R1 THR 246 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.08 3hq4R1 VAL 247 H -0.02 0.63 0.43 -0.55 8.24 8.73 3hq4R1 VAL 247 HA -0.01 0.24 1.24 -0.75 4.13 4.84 3hq4R1 VAL 247 HB -0.01 0.12 0.00 -0.04 2.12 2.18 3hq4R1 VAL 247 HG13 -0.01 -0.04 -0.36 -0.04 0.97 0.52 3hq4R1 VAL 247 HG23 -0.05 0.01 -0.15 -0.04 0.95 0.73 3hq4R1 VAL 248 H -0.01 0.65 0.45 -0.55 8.24 8.78 3hq4R1 VAL 248 HA -0.01 0.21 0.90 -0.75 4.13 4.48 3hq4R1 VAL 248 HB 0.00 -0.07 0.18 -0.04 2.12 2.20 3hq4R1 VAL 248 HG13 0.00 0.04 0.04 -0.04 0.97 1.02 3hq4R1 VAL 248 HG23 -0.00 0.01 -0.00 -0.04 0.95 0.91 3hq4R1 LEU 249 H 0.00 0.31 0.21 -0.55 8.37 8.34 3hq4R1 LEU 249 HA 0.04 0.19 0.92 -0.75 4.35 4.75 3hq4R1 LEU 249 HB2 0.03 0.08 -0.00 -0.04 1.64 1.71 3hq4R1 LEU 249 HB3 0.12 0.10 -0.01 -0.04 1.64 1.81 3hq4R1 LEU 249 HG -0.05 -0.09 -0.31 -0.04 1.64 1.15 3hq4R1 LEU 249 HD13 -0.30 -0.01 -0.13 -0.04 0.93 0.44 3hq4R1 LEU 249 HD23 0.01 0.03 -0.33 -0.04 0.89 0.56 3hq4R1 GLU 250 H 0.06 0.69 0.40 -0.55 8.60 9.20 3hq4R1 GLU 250 HA 0.03 0.03 0.62 -0.75 4.29 4.22 3hq4R1 GLU 250 HB2 0.04 0.06 0.21 -0.04 2.09 2.36 3hq4R1 GLU 250 HB3 0.02 -0.07 0.05 -0.04 1.99 1.95 3hq4R1 GLU 250 HG2 0.03 0.07 -0.08 -0.04 2.34 2.32 3hq4R1 GLU 250 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.27 3hq4R1 LYS 251 H 0.10 0.67 0.21 -0.55 8.42 8.85 3hq4R1 LYS 251 HA 0.05 -0.04 0.46 -0.75 4.32 4.04 3hq4R1 LYS 251 HB2 0.08 0.09 0.19 -0.04 1.87 2.19 3hq4R1 LYS 251 HB3 0.28 -0.04 0.11 -0.04 1.79 2.11 3hq4R1 LYS 251 HG2 0.15 -0.13 -0.21 -0.04 1.46 1.23 3hq4R1 LYS 251 HG3 0.05 -0.08 0.06 -0.04 1.46 1.46 3hq4R1 LYS 251 HD2 -0.06 0.06 0.05 -0.04 1.69 1.70 3hq4R1 LYS 251 HD3 -0.05 0.08 0.03 -0.04 1.68 1.71 3hq4R1 LYS 251 HE2 -0.06 0.05 -0.02 -0.04 2.99 2.92 3hq4R1 LYS 251 HE3 0.12 -0.09 -0.08 -0.04 2.99 2.90 3hq4R1 GLN 252 H 0.04 0.03 0.19 -0.55 8.47 8.19 3hq4R1 GLN 252 HA 0.04 0.31 0.47 -0.75 4.36 4.42 3hq4R1 GLN 252 HB2 0.02 -0.08 0.16 -0.04 2.15 2.21 3hq4R1 GLN 252 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 3hq4R1 GLN 252 HG2 0.02 0.14 0.08 -0.04 2.40 2.60 3hq4R1 GLN 252 HG3 0.02 -0.08 0.07 -0.04 2.39 2.35 3hq4R1 GLN 252 HE21 0.02 -0.04 0.08 -0.04 6.97 6.98 3hq4R1 GLN 252 HE22 0.03 0.49 -0.04 -0.04 7.69 8.13 3hq4R1 ASP 253 H 0.05 0.05 -0.09 -0.55 8.40 7.86 3hq4R1 ASP 253 HA 0.03 0.50 1.46 -0.75 4.63 5.86 3hq4R1 ASP 253 HB2 0.02 0.07 0.00 -0.04 2.71 2.76 3hq4R1 ASP 253 HB3 0.02 -0.08 -0.12 -0.04 2.70 2.48 3hq4R1 VAL 254 H 0.04 0.30 -0.34 -0.55 8.24 7.68 3hq4R1 VAL 254 HA 0.11 -0.04 0.09 -0.75 4.13 3.53 3hq4R1 VAL 254 HB -0.01 0.02 -0.07 -0.04 2.12 2.02 3hq4R1 VAL 254 HG13 -0.13 -0.02 -0.17 -0.04 0.97 0.61 3hq4R1 VAL 254 HG23 0.09 0.02 -0.20 -0.04 0.95 0.82 3hq4R1 THR 255 H 0.08 0.09 0.16 -0.55 8.28 8.06 3hq4R1 THR 255 HA 0.02 0.34 0.83 -0.75 4.39 4.82 3hq4R1 THR 255 HB 0.03 -0.07 0.15 -0.04 4.32 4.40 3hq4R1 THR 255 HG23 0.03 0.08 -0.08 -0.04 1.22 1.21 3hq4R1 VAL 256 H 0.02 0.25 0.09 -0.55 8.24 8.06 3hq4R1 VAL 256 HA 0.03 0.10 0.36 -0.75 4.13 3.87 3hq4R1 VAL 256 HB 0.03 -0.04 0.13 -0.04 2.12 2.21 3hq4R1 VAL 256 HG13 0.05 0.03 -0.10 -0.04 0.97 0.90 3hq4R1 VAL 256 HG23 0.02 0.03 -0.11 -0.04 0.95 0.84 3hq4R1 GLU 257 H 0.05 0.10 -0.15 -0.55 8.60 8.05 3hq4R1 GLU 257 HA 0.07 0.09 0.35 -0.75 4.29 4.05 3hq4R1 GLU 257 HB2 0.05 -0.03 0.05 -0.04 2.09 2.12 3hq4R1 GLU 257 HB3 0.05 0.07 -0.03 -0.04 1.99 2.03 3hq4R1 GLU 257 HG2 0.04 0.06 0.01 -0.04 2.34 2.41 3hq4R1 GLU 257 HG3 0.05 0.03 0.02 -0.04 2.34 2.39 3hq4R1 GLN 258 H 0.08 0.05 -0.21 -0.55 8.47 7.85 3hq4R1 GLN 258 HA 0.10 0.08 0.45 -0.75 4.36 4.23 3hq4R1 GLN 258 HB2 0.17 -0.00 0.13 -0.04 2.15 2.41 3hq4R1 GLN 258 HB3 0.28 0.08 -0.02 -0.04 2.02 2.32 3hq4R1 GLN 258 HG2 0.08 0.07 0.02 -0.04 2.40 2.53 3hq4R1 GLN 258 HG3 0.08 -0.08 0.04 -0.04 2.39 2.38 3hq4R1 GLN 258 HE21 0.06 0.16 -0.04 -0.04 6.97 7.10 3hq4R1 GLN 258 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.67 3hq4R1 VAL 259 H 0.07 0.42 -0.22 -0.55 8.24 7.96 3hq4R1 VAL 259 HA 0.10 0.06 0.33 -0.75 4.13 3.86 3hq4R1 VAL 259 HB 0.02 0.10 0.12 -0.04 2.12 2.31 3hq4R1 VAL 259 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.73 3hq4R1 VAL 259 HG23 -0.33 0.05 -0.08 -0.04 0.95 0.55 3hq4R1 ASN 260 H 0.11 0.66 0.01 -0.55 8.53 8.76 3hq4R1 ASN 260 HA 0.20 -0.01 0.36 -0.75 4.76 4.55 3hq4R1 ASN 260 HB2 0.15 0.05 0.15 -0.04 2.88 3.19 3hq4R1 ASN 260 HB3 0.30 -0.05 0.04 -0.04 2.79 3.03 3hq4R1 ASN 260 HD21 0.11 0.27 0.12 -0.04 7.03 7.49 3hq4R1 ASN 260 HD22 0.13 -0.06 -0.02 -0.04 7.74 7.74 3hq4R1 GLU 261 H 0.08 0.55 -0.25 -0.55 8.60 8.43 3hq4R1 GLU 261 HA -0.05 -0.01 0.35 -0.75 4.29 3.82 3hq4R1 GLU 261 HB2 0.04 0.21 0.14 -0.04 2.09 2.44 3hq4R1 GLU 261 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 3hq4R1 GLU 261 HG2 -0.04 -0.02 0.02 -0.04 2.34 2.26 3hq4R1 GLU 261 HG3 -0.01 -0.04 0.00 -0.04 2.34 2.25 3hq4R1 ALA 262 H 0.08 0.54 -0.11 -0.55 8.40 8.36 3hq4R1 ALA 262 HA -0.00 0.02 0.41 -0.75 4.34 4.02 3hq4R1 ALA 262 HB3 0.15 0.03 0.07 -0.04 1.41 1.61 3hq4R1 MET 263 H -0.06 0.36 -0.43 -0.55 8.47 7.79 3hq4R1 MET 263 HA 0.06 0.06 0.36 -0.75 4.52 4.25 3hq4R1 MET 263 HB2 -0.39 0.05 0.11 -0.04 2.15 1.88 3hq4R1 MET 263 HB3 -0.48 -0.05 -0.06 -0.04 2.03 1.40 3hq4R1 MET 263 HG2 -0.35 0.22 -0.01 -0.04 2.63 2.45 3hq4R1 MET 263 HG3 -2.00 -0.10 -0.07 -0.04 2.56 0.35 3hq4R1 MET 263 HE3 -0.04 0.01 -0.08 -0.04 2.10 1.96 3hq4R1 LYS 264 H -0.22 0.53 0.09 -0.55 8.42 8.26 3hq4R1 LYS 264 HA -0.51 -0.02 0.50 -0.75 4.32 3.54 3hq4R1 LYS 264 HB2 -1.48 -0.04 0.12 -0.04 1.87 0.42 3hq4R1 LYS 264 HB3 -0.40 0.09 0.12 -0.04 1.79 1.56 3hq4R1 LYS 264 HG2 -0.32 0.05 -0.13 -0.04 1.46 1.01 3hq4R1 LYS 264 HG3 -0.73 -0.06 0.03 -0.04 1.46 0.66 3hq4R1 LYS 264 HD2 -0.36 -0.03 -0.03 -0.04 1.69 1.23 3hq4R1 LYS 264 HD3 -0.20 0.02 -0.05 -0.04 1.68 1.41 3hq4R1 LYS 264 HE2 -0.10 0.01 -0.03 -0.04 2.99 2.82 3hq4R1 LYS 264 HE3 -0.18 0.00 -0.02 -0.04 2.99 2.75 3hq4R1 ASN 265 H -0.11 0.58 -0.28 -0.55 8.53 8.17 3hq4R1 ASN 265 HA -0.07 -0.00 0.45 -0.75 4.76 4.38 3hq4R1 ASN 265 HB2 -0.03 0.13 0.05 -0.04 2.88 2.98 3hq4R1 ASN 265 HB3 -0.03 -0.06 0.06 -0.04 2.79 2.72 3hq4R1 ASN 265 HD21 -0.04 -0.10 -0.07 -0.04 7.03 6.79 3hq4R1 ASN 265 HD22 -0.04 -0.01 -0.06 -0.04 7.74 7.59 3hq4R1 ALA 266 H 0.02 0.36 -0.42 -0.55 8.40 7.82 3hq4R1 ALA 266 HA 0.07 0.10 0.81 -0.75 4.34 4.56 3hq4R1 ALA 266 HB3 0.18 -0.02 0.11 -0.04 1.41 1.64 3hq4R1 SER 267 H -0.03 0.40 -0.22 -0.55 8.46 8.06 3hq4R1 SER 267 HA 0.06 0.09 0.48 -0.75 4.49 4.37 3hq4R1 SER 267 HB2 -0.11 -0.01 0.24 -0.04 3.95 4.03 3hq4R1 SER 267 HB3 -0.22 -0.09 0.07 -0.04 3.93 3.65 3hq4R1 ASN 268 H 0.13 0.43 0.36 -0.55 8.53 8.90 3hq4R1 ASN 268 HA 0.10 0.13 0.46 -0.75 4.76 4.70 3hq4R1 ASN 268 HB2 0.12 -0.16 0.23 -0.04 2.88 3.03 3hq4R1 ASN 268 HB3 0.10 0.25 0.01 -0.04 2.79 3.12 3hq4R1 ASN 268 HD21 0.12 0.03 0.04 -0.04 7.03 7.18 3hq4R1 ASN 268 HD22 0.09 0.09 0.01 -0.04 7.74 7.88 3hq4R1 GLU 269 H 0.15 0.19 0.14 -0.55 8.60 8.54 3hq4R1 GLU 269 HA 0.22 0.10 0.32 -0.75 4.29 4.18 3hq4R1 GLU 269 HB2 0.06 0.05 -0.01 -0.04 2.09 2.15 3hq4R1 GLU 269 HB3 0.06 0.04 0.08 -0.04 1.99 2.13 3hq4R1 GLU 269 HG2 0.10 0.04 0.09 -0.04 2.34 2.52 3hq4R1 GLU 269 HG3 0.15 -0.12 0.14 -0.04 2.34 2.47 3hq4R1 SER 270 H 0.23 0.05 -0.27 -0.55 8.46 7.92 3hq4R1 SER 270 HA 0.23 0.14 0.87 -0.75 4.49 4.98 3hq4R1 SER 270 HB2 0.21 0.04 0.04 -0.04 3.95 4.20 3hq4R1 SER 270 HB3 0.20 0.03 0.03 -0.04 3.93 4.15 3hq4R1 PHE 271 H 0.30 0.09 -0.19 -0.55 8.34 7.99 3hq4R1 PHE 271 HA 0.08 0.27 0.86 -0.75 4.62 5.07 3hq4R1 PHE 271 HB2 0.07 -0.04 -0.10 -0.04 3.15 3.03 3hq4R1 PHE 271 HB3 0.05 0.06 0.16 -0.04 3.06 3.29 3hq4R1 PHE 271 HD2 0.05 0.13 -0.17 -0.04 7.28 7.25 3hq4R1 PHE 271 HE2 0.07 -0.02 -0.13 -0.04 7.38 7.26 3hq4R1 PHE 271 HZ -0.06 -0.08 -0.14 -0.04 7.32 7.01 3hq4R1 GLY 272 H -0.27 0.44 0.30 -0.55 8.43 8.35 3hq4R1 GLY 272 HA2 -0.67 0.15 0.69 -0.51 4.01 3.68 3hq4R1 GLY 272 HA3 -1.28 -0.06 0.37 -0.51 4.01 2.53 3hq4R1 TYR 273 H -0.19 0.27 0.23 -0.55 8.29 8.04 3hq4R1 TYR 273 HA -0.10 0.20 0.86 -0.75 4.56 4.76 3hq4R1 TYR 273 HB2 -0.25 0.12 -0.14 -0.04 3.06 2.75 3hq4R1 TYR 273 HB3 -0.13 -0.00 0.12 -0.04 2.98 2.92 3hq4R1 TYR 273 HD2 -0.05 -0.01 -0.17 -0.04 7.15 6.88 3hq4R1 TYR 273 HE2 0.04 0.01 -0.03 -0.04 6.85 6.84 3hq4R1 THR 274 H -0.39 0.75 0.39 -0.55 8.28 8.48 3hq4R1 THR 274 HA -0.08 0.20 0.89 -0.75 4.39 4.65 3hq4R1 THR 274 HB -0.06 0.08 -0.05 -0.04 4.32 4.25 3hq4R1 THR 274 HG23 -0.05 0.03 -0.07 -0.04 1.22 1.09 3hq4R1 GLU 275 H -0.05 0.19 0.19 -0.55 8.60 8.38 3hq4R1 GLU 275 HA -0.11 0.09 0.86 -0.75 4.29 4.38 3hq4R1 GLU 275 HB2 0.04 0.03 0.08 -0.04 2.09 2.19 3hq4R1 GLU 275 HB3 0.02 0.04 0.16 -0.04 1.99 2.16 3hq4R1 GLU 275 HG2 -0.02 -0.00 0.02 -0.04 2.34 2.30 3hq4R1 GLU 275 HG3 0.02 -0.03 -0.29 -0.04 2.34 2.00 3hq4R1 ASP 276 H -0.04 0.02 0.08 -0.55 8.40 7.91 3hq4R1 ASP 276 HA -0.01 0.21 0.71 -0.75 4.63 4.78 3hq4R1 ASP 276 HB2 -0.04 -0.03 0.07 -0.04 2.71 2.67 3hq4R1 ASP 276 HB3 -0.04 0.04 -0.07 -0.04 2.70 2.60 3hq4R1 GLU 277 H -0.01 0.18 0.09 -0.55 8.60 8.30 3hq4R1 GLU 277 HA 0.03 0.13 0.44 -0.75 4.29 4.14 3hq4R1 GLU 277 HB2 -0.00 -0.02 0.19 -0.04 2.09 2.22 3hq4R1 GLU 277 HB3 0.02 0.04 0.13 -0.04 1.99 2.14 3hq4R1 GLU 277 HG2 0.02 0.04 -0.05 -0.04 2.34 2.30 3hq4R1 GLU 277 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 3hq4R1 ILE 278 H -0.04 0.43 -0.07 -0.55 8.25 8.02 3hq4R1 ILE 278 HA -0.14 0.10 0.58 -0.75 4.18 3.97 3hq4R1 ILE 278 HB -0.42 -0.00 0.06 -0.04 1.89 1.49 3hq4R1 ILE 278 HG12 -0.13 0.11 0.01 -0.04 1.49 1.44 3hq4R1 ILE 278 HG13 -0.68 -0.02 -0.24 -0.04 1.21 0.23 3hq4R1 ILE 278 HG23 -0.14 0.00 -0.12 -0.04 0.93 0.64 3hq4R1 ILE 278 HD13 -0.48 -0.01 -0.13 -0.04 0.88 0.23 3hq4R1 VAL 279 H -0.31 0.10 0.14 -0.55 8.24 7.62 3hq4R1 VAL 279 HA -0.23 0.24 0.67 -0.75 4.13 4.06 3hq4R1 VAL 279 HB -0.04 -0.06 0.14 -0.04 2.12 2.12 3hq4R1 VAL 279 HG13 -0.01 0.05 -0.17 -0.04 0.97 0.80 3hq4R1 VAL 279 HG23 -0.12 -0.04 -0.05 -0.04 0.95 0.70 3hq4R1 SER 280 H -0.08 0.22 0.10 -0.55 8.46 8.15 3hq4R1 SER 280 HA -0.51 0.07 0.03 -0.75 4.49 3.33 3hq4R1 SER 280 HB2 0.05 -0.01 -0.10 -0.04 3.95 3.86 3hq4R1 SER 280 HB3 0.27 0.04 -0.01 -0.04 3.93 4.19 3hq4R1 SER 281 H -0.13 0.08 -0.14 -0.55 8.46 7.72 3hq4R1 SER 281 HA -0.10 0.09 0.39 -0.75 4.49 4.12 3hq4R1 SER 281 HB2 -0.07 0.08 0.11 -0.04 3.95 4.03 3hq4R1 SER 281 HB3 -0.06 0.01 0.12 -0.04 3.93 3.95 3hq4R1 ASP 282 H -0.28 0.33 -0.39 -0.55 8.40 7.51 3hq4R1 ASP 282 HA -0.13 0.15 0.47 -0.75 4.63 4.36 3hq4R1 ASP 282 HB2 -0.35 0.07 0.06 -0.04 2.71 2.44 3hq4R1 ASP 282 HB3 -0.18 0.02 0.10 -0.04 2.70 2.61 3hq4R1 VAL 283 H -0.21 0.44 -0.32 -0.55 8.24 7.60 3hq4R1 VAL 283 HA -0.08 0.23 0.78 -0.75 4.13 4.32 3hq4R1 VAL 283 HB 0.01 -0.08 -0.00 -0.04 2.12 2.01 3hq4R1 VAL 283 HG13 -0.39 0.03 -0.20 -0.04 0.97 0.36 3hq4R1 VAL 283 HG23 -0.03 0.04 -0.15 -0.04 0.95 0.77 3hq4R1 VAL 284 H -0.09 0.33 -0.21 -0.55 8.24 7.72 3hq4R1 VAL 284 HA -0.04 -0.18 0.45 -0.75 4.13 3.60 3hq4R1 VAL 284 HB -0.05 0.19 0.18 -0.04 2.12 2.40 3hq4R1 VAL 284 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 3hq4R1 VAL 284 HG23 -0.06 -0.04 0.05 -0.04 0.95 0.85 3hq4R1 GLY 285 H -0.01 -0.10 0.24 -0.55 8.43 8.02 3hq4R1 GLY 285 HA2 -0.00 -0.06 0.36 -0.51 4.01 3.80 3hq4R1 GLY 285 HA3 -0.02 0.20 0.54 -0.51 4.01 4.22 3hq4R1 MET 286 H 0.00 0.36 -0.22 -0.55 8.47 8.08 3hq4R1 MET 286 HA -0.04 0.16 0.51 -0.75 4.52 4.39 3hq4R1 MET 286 HB2 0.05 -0.06 0.10 -0.04 2.15 2.19 3hq4R1 MET 286 HB3 0.02 0.08 0.03 -0.04 2.03 2.12 3hq4R1 MET 286 HG2 0.09 -0.03 0.06 -0.04 2.63 2.71 3hq4R1 MET 286 HG3 0.13 0.09 -0.33 -0.04 2.56 2.41 3hq4R1 MET 286 HE3 0.24 -0.07 -0.24 -0.04 2.10 2.00 3hq4R1 THR 287 H -0.18 0.06 0.15 -0.55 8.28 7.77 3hq4R1 THR 287 HA -0.03 0.23 0.65 -0.75 4.39 4.49 3hq4R1 THR 287 HB -0.10 0.01 0.09 -0.04 4.32 4.29 3hq4R1 THR 287 HG23 -0.07 0.03 -0.09 -0.04 1.22 1.05 3hq4R1 TYR 288 H -0.16 -0.11 0.00 -0.55 8.29 7.47 3hq4R1 TYR 288 HA 0.09 0.32 0.69 -0.75 4.56 4.91 3hq4R1 TYR 288 HB2 0.10 -0.11 -0.12 -0.04 3.06 2.89 3hq4R1 TYR 288 HB3 0.14 0.09 -0.12 -0.04 2.98 3.05 3hq4R1 TYR 288 HD2 0.07 0.05 -0.21 -0.04 7.15 7.01 3hq4R1 TYR 288 HE2 0.04 0.06 -0.04 -0.04 6.85 6.86 3hq4R1 GLY 289 H 0.24 0.33 0.34 -0.55 8.43 8.80 3hq4R1 GLY 289 HA2 0.16 0.03 0.47 -0.51 4.01 4.15 3hq4R1 GLY 289 HA3 0.15 0.01 0.31 -0.51 4.01 3.98 3hq4R1 SER 290 H 0.31 0.25 -0.18 -0.55 8.46 8.30 3hq4R1 SER 290 HA 0.27 0.16 0.71 -0.75 4.49 4.88 3hq4R1 SER 290 HB2 0.16 0.18 -0.29 -0.04 3.95 3.96 3hq4R1 SER 290 HB3 0.43 -0.06 -0.04 -0.04 3.93 4.22 3hq4R1 LEU 291 H 0.28 0.69 0.15 -0.55 8.37 8.95 3hq4R1 LEU 291 HA -0.06 0.14 0.86 -0.75 4.35 4.54 3hq4R1 LEU 291 HB2 0.15 -0.01 -0.11 -0.04 1.64 1.64 3hq4R1 LEU 291 HB3 0.26 -0.06 0.06 -0.04 1.64 1.86 3hq4R1 LEU 291 HG 0.10 0.01 -0.32 -0.04 1.64 1.38 3hq4R1 LEU 291 HD13 -0.15 0.01 -0.28 -0.04 0.93 0.47 3hq4R1 LEU 291 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 3hq4R1 PHE 292 H -0.07 0.74 0.08 -0.55 8.34 8.53 3hq4R1 PHE 292 HA 0.06 0.04 0.68 -0.75 4.62 4.65 3hq4R1 PHE 292 HB2 -0.14 0.07 0.06 -0.04 3.15 3.09 3hq4R1 PHE 292 HB3 -0.19 -0.01 0.17 -0.04 3.06 2.98 3hq4R1 PHE 292 HD2 0.07 -0.05 -0.16 -0.04 7.28 7.10 3hq4R1 PHE 292 HE2 0.06 -0.04 -0.10 -0.04 7.38 7.25 3hq4R1 PHE 292 HZ 0.03 -0.01 -0.08 -0.04 7.32 7.22 3hq4R1 ASP 293 H -0.66 0.61 0.41 -0.55 8.40 8.21 3hq4R1 ASP 293 HA -0.16 0.13 0.90 -0.75 4.63 4.75 3hq4R1 ASP 293 HB2 0.20 -0.01 0.02 -0.04 2.71 2.89 3hq4R1 ASP 293 HB3 -0.26 0.07 0.18 -0.04 2.70 2.64 3hq4R1 ALA 294 H -0.29 0.71 0.33 -0.55 8.40 8.60 3hq4R1 ALA 294 HA 0.06 0.05 0.41 -0.75 4.34 4.11 3hq4R1 ALA 294 HB3 -0.08 0.02 0.15 -0.04 1.41 1.46 3hq4R1 THR 295 H -0.08 0.10 -0.21 -0.55 8.28 7.54 3hq4R1 THR 295 HA -0.01 0.10 0.43 -0.75 4.39 4.15 3hq4R1 THR 295 HB 0.00 0.02 0.03 -0.04 4.32 4.33 3hq4R1 THR 295 HG23 -0.01 -0.04 -0.25 -0.04 1.22 0.88 3hq4R1 GLN 296 H -0.13 0.32 -0.43 -0.55 8.47 7.70 3hq4R1 GLN 296 HA -0.06 0.20 0.76 -0.75 4.36 4.52 3hq4R1 GLN 296 HB2 -0.22 0.06 0.02 -0.04 2.15 1.98 3hq4R1 GLN 296 HB3 -0.14 -0.03 0.04 -0.04 2.02 1.85 3hq4R1 GLN 296 HG2 -0.04 0.06 -0.21 -0.04 2.40 2.17 3hq4R1 GLN 296 HG3 -0.05 -0.08 -0.17 -0.04 2.39 2.05 3hq4R1 GLN 296 HE21 -0.78 -0.06 -0.12 -0.04 6.97 5.96 3hq4R1 GLN 296 HE22 0.01 -0.01 -0.09 -0.04 7.69 7.56 3hq4R1 THR 297 H -0.05 0.21 -0.16 -0.55 8.28 7.73 3hq4R1 THR 297 HA -0.01 0.25 0.77 -0.75 4.39 4.65 3hq4R1 THR 297 HB 0.07 0.02 0.17 -0.04 4.32 4.54 3hq4R1 THR 297 HG23 0.08 -0.01 0.00 -0.04 1.22 1.25 3hq4R1 ARG 298 H -0.01 0.66 0.43 -0.55 8.46 8.99 3hq4R1 ARG 298 HA -0.00 0.08 0.68 -0.75 4.34 4.34 3hq4R1 ARG 298 HB2 -0.02 -0.07 0.06 -0.04 1.90 1.83 3hq4R1 ARG 298 HB3 -0.01 -0.02 -0.02 -0.04 1.80 1.71 3hq4R1 ARG 298 HG2 -0.03 0.17 -0.49 -0.04 1.67 1.28 3hq4R1 ARG 298 HG3 -0.02 -0.05 -0.09 -0.04 1.67 1.46 3hq4R1 ARG 298 HD2 -0.01 -0.06 0.00 -0.04 3.22 3.11 3hq4R1 ARG 298 HD3 -0.01 0.11 0.09 -0.04 3.22 3.37 3hq4R1 VAL 299 H -0.00 0.23 0.14 -0.55 8.24 8.05 3hq4R1 VAL 299 HA -0.02 0.30 0.87 -0.75 4.13 4.53 3hq4R1 VAL 299 HB -0.00 -0.08 0.11 -0.04 2.12 2.10 3hq4R1 VAL 299 HG13 -0.01 0.06 -0.23 -0.04 0.97 0.75 3hq4R1 VAL 299 HG23 -0.02 -0.03 -0.34 -0.04 0.95 0.52 3hq4R1 MET 300 H -0.01 0.69 0.25 -0.55 8.47 8.85 3hq4R1 MET 300 HA -0.00 0.10 0.86 -0.75 4.52 4.72 3hq4R1 MET 300 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.11 3hq4R1 MET 300 HB3 -0.01 0.00 0.21 -0.04 2.03 2.19 3hq4R1 MET 300 HG2 -0.01 -0.02 -0.04 -0.04 2.63 2.52 3hq4R1 MET 300 HG3 -0.01 0.01 -0.28 -0.04 2.56 2.24 3hq4R1 MET 300 HE3 -0.00 0.02 -0.13 -0.04 2.10 1.94 3hq4R1 SER 301 H -0.00 0.21 0.14 -0.55 8.46 8.26 3hq4R1 SER 301 HA -0.00 0.31 0.97 -0.75 4.49 5.02 3hq4R1 SER 301 HB2 0.00 -0.06 0.12 -0.04 3.95 3.97 3hq4R1 SER 301 HB3 0.00 0.10 -0.09 -0.04 3.93 3.90 3hq4R1 VAL 302 H 0.00 0.82 0.23 -0.55 8.24 8.73 3hq4R1 VAL 302 HA 0.00 0.10 0.85 -0.75 4.13 4.32 3hq4R1 VAL 302 HB -0.00 0.03 0.17 -0.04 2.12 2.28 3hq4R1 VAL 302 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.88 3hq4R1 VAL 302 HG23 -0.00 0.00 -0.10 -0.04 0.95 0.81 3hq4R1 GLY 303 H 0.00 0.14 0.06 -0.55 8.43 8.08 3hq4R1 GLY 303 HA2 0.00 0.04 0.31 -0.51 4.01 3.86 3hq4R1 GLY 303 HA3 0.00 0.03 0.55 -0.51 4.01 4.09 3hq4R1 ASP 304 H 0.00 0.09 0.17 -0.55 8.40 8.12 3hq4R1 ASP 304 HA 0.01 0.11 0.53 -0.75 4.63 4.52 3hq4R1 ASP 304 HB2 0.01 -0.01 0.10 -0.04 2.71 2.76 3hq4R1 ASP 304 HB3 0.01 0.05 0.17 -0.04 2.70 2.88 3hq4R1 ARG 305 H 0.00 0.44 -0.60 -0.55 8.46 7.75 3hq4R1 ARG 305 HA 0.00 0.17 0.80 -0.75 4.34 4.56 3hq4R1 ARG 305 HB2 0.00 0.03 0.16 -0.04 1.90 2.05 3hq4R1 ARG 305 HB3 0.00 -0.00 0.01 -0.04 1.80 1.77 3hq4R1 ARG 305 HG2 0.00 0.01 -0.21 -0.04 1.67 1.43 3hq4R1 ARG 305 HG3 0.00 -0.01 0.05 -0.04 1.67 1.67 3hq4R1 ARG 305 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 3hq4R1 ARG 305 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17 3hq4R1 GLN 306 H 0.00 0.24 0.27 -0.55 8.47 8.43 3hq4R1 GLN 306 HA -0.00 0.36 1.12 -0.75 4.36 5.09 3hq4R1 GLN 306 HB2 -0.00 0.01 0.09 -0.04 2.15 2.22 3hq4R1 GLN 306 HB3 -0.01 -0.02 -0.08 -0.04 2.02 1.87 3hq4R1 GLN 306 HG2 0.00 -0.04 -0.25 -0.04 2.40 2.08 3hq4R1 GLN 306 HG3 0.01 0.10 -0.22 -0.04 2.39 2.24 3hq4R1 GLN 306 HE21 0.01 0.21 -0.12 -0.04 6.97 7.03 3hq4R1 GLN 306 HE22 0.01 -0.06 -0.14 -0.04 7.69 7.46 3hq4R1 LEU 307 H -0.01 0.59 0.41 -0.55 8.37 8.82 3hq4R1 LEU 307 HA -0.02 0.30 0.97 -0.75 4.35 4.85 3hq4R1 LEU 307 HB2 -0.01 -0.06 0.16 -0.04 1.64 1.69 3hq4R1 LEU 307 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.55 3hq4R1 LEU 307 HG -0.01 0.00 -0.16 -0.04 1.64 1.43 3hq4R1 LEU 307 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 3hq4R1 LEU 307 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.84 3hq4R1 VAL 308 H -0.03 0.66 0.37 -0.55 8.24 8.69 3hq4R1 VAL 308 HA -0.04 0.25 1.13 -0.75 4.13 4.71 3hq4R1 VAL 308 HB -0.08 0.00 0.08 -0.04 2.12 2.08 3hq4R1 VAL 308 HG13 -0.11 -0.00 -0.14 -0.04 0.97 0.68 3hq4R1 VAL 308 HG23 -0.08 -0.01 -0.22 -0.04 0.95 0.60 3hq4R1 LYS 309 H -0.02 0.67 0.40 -0.55 8.42 8.91 3hq4R1 LYS 309 HA -0.02 0.44 1.30 -0.75 4.32 5.28 3hq4R1 LYS 309 HB2 -0.03 -0.06 -0.05 -0.04 1.87 1.69 3hq4R1 LYS 309 HB3 -0.03 -0.03 0.11 -0.04 1.79 1.80 3hq4R1 LYS 309 HG2 -0.05 0.08 -0.08 -0.04 1.46 1.37 3hq4R1 LYS 309 HG3 -0.04 -0.03 -0.10 -0.04 1.46 1.26 3hq4R1 LYS 309 HD2 -0.05 0.04 -0.09 -0.04 1.69 1.56 3hq4R1 LYS 309 HD3 -0.06 -0.04 -0.09 -0.04 1.68 1.45 3hq4R1 LYS 309 HE2 -0.03 -0.03 -0.09 -0.04 2.99 2.79 3hq4R1 LYS 309 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 3hq4R1 VAL 310 H -0.02 0.59 0.40 -0.55 8.24 8.67 3hq4R1 VAL 310 HA -0.04 0.16 0.72 -0.75 4.13 4.22 3hq4R1 VAL 310 HB 0.30 -0.02 0.04 -0.04 2.12 2.40 3hq4R1 VAL 310 HG13 0.17 -0.00 -0.24 -0.04 0.97 0.86 3hq4R1 VAL 310 HG23 0.11 0.02 -0.12 -0.04 0.95 0.92 3hq4R1 ALA 311 H -0.38 0.29 0.17 -0.55 8.40 7.94 3hq4R1 ALA 311 HA -0.18 0.40 0.99 -0.75 4.34 4.80 3hq4R1 ALA 311 HB3 -0.35 -0.01 -0.05 -0.04 1.41 0.97 3hq4R1 ALA 312 H -0.16 0.60 0.34 -0.55 8.40 8.63 3hq4R1 ALA 312 HA -0.12 0.18 1.02 -0.75 4.34 4.67 3hq4R1 ALA 312 HB3 0.19 0.00 -0.12 -0.04 1.41 1.44 3hq4R1 TRP 313 H 0.26 0.57 0.29 -0.55 7.97 8.55 3hq4R1 TRP 313 HA 0.08 0.15 0.84 -0.75 4.62 4.94 3hq4R1 TRP 313 HB2 0.03 -0.01 0.05 -0.04 3.23 3.25 3hq4R1 TRP 313 HB3 0.00 -0.03 0.03 -0.04 3.23 3.20 3hq4R1 TRP 313 HD1 -0.08 0.09 -0.05 -0.04 7.22 7.14 3hq4R1 TRP 313 HE1 -0.09 0.03 -0.11 -0.04 10.20 9.99 3hq4R1 TRP 313 HE3 -0.07 0.12 -0.15 -0.04 7.59 7.45 3hq4R1 TRP 313 HZ2 -0.05 0.18 -0.11 -0.04 7.44 7.42 3hq4R1 TRP 313 HZ3 -0.06 -0.04 -0.18 -0.04 7.13 6.80 3hq4R1 TRP 313 HH2 -0.04 -0.01 -0.07 -0.04 7.19 7.03 3hq4R1 TYR 314 H 0.20 0.60 0.32 -0.55 8.29 8.86 3hq4R1 TYR 314 HA 0.18 0.15 0.39 -0.75 4.56 4.53 3hq4R1 TYR 314 HB2 0.13 0.03 -0.19 -0.04 3.06 2.98 3hq4R1 TYR 314 HB3 0.15 0.26 -0.08 -0.04 2.98 3.26 3hq4R1 TYR 314 HD2 0.08 0.04 -0.36 -0.04 7.15 6.87 3hq4R1 TYR 314 HE2 0.03 -0.05 -0.33 -0.04 6.85 6.47 3hq4R1 ASP 315 H 0.16 0.35 0.04 -0.55 8.40 8.40 3hq4R1 ASP 315 HA -0.04 0.02 0.89 -0.75 4.63 4.74 3hq4R1 ASP 315 HB2 0.02 0.48 0.19 -0.04 2.71 3.36 3hq4R1 ASP 315 HB3 0.06 0.06 0.30 -0.04 2.70 3.08 3hq4R1 ASN 316 H -0.21 0.18 0.09 -0.55 8.53 8.04 3hq4R1 ASN 316 HA 0.30 0.08 0.24 -0.75 4.76 4.63 3hq4R1 ASN 316 HB2 0.12 0.02 0.05 -0.04 2.88 3.03 3hq4R1 ASN 316 HB3 -0.28 0.03 0.05 -0.04 2.79 2.55 3hq4R1 ASN 316 HD21 -0.05 0.15 -0.04 -0.04 7.03 7.05 3hq4R1 ASN 316 HD22 0.08 0.01 -0.14 -0.04 7.74 7.65 3hq4R1 GLU 317 H 0.02 -0.06 -0.37 -0.55 8.60 7.64 3hq4R1 GLU 317 HA 0.10 0.13 0.72 -0.75 4.29 4.49 3hq4R1 GLU 317 HB2 0.01 -0.11 0.15 -0.04 2.09 2.10 3hq4R1 GLU 317 HB3 0.03 0.12 0.04 -0.04 1.99 2.14 3hq4R1 GLU 317 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 3hq4R1 GLU 317 HG3 0.00 -0.05 0.01 -0.04 2.34 2.27 3hq4R1 MET 318 H 0.04 -0.01 0.08 -0.55 8.47 8.03 3hq4R1 MET 318 HA 0.05 0.06 0.30 -0.75 4.52 4.18 3hq4R1 MET 318 HB2 0.02 -0.06 0.13 -0.04 2.15 2.20 3hq4R1 MET 318 HB3 0.03 -0.04 0.11 -0.04 2.03 2.09 3hq4R1 MET 318 HG2 0.00 0.13 -0.14 -0.04 2.63 2.58 3hq4R1 MET 318 HG3 0.01 0.16 -0.23 -0.04 2.56 2.46 3hq4R1 MET 318 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 3hq4R1 SER 319 H 0.11 0.22 0.05 -0.55 8.46 8.29 3hq4R1 SER 319 HA 0.10 0.23 0.39 -0.75 4.49 4.45 3hq4R1 SER 319 HB2 0.25 -0.07 -0.10 -0.04 3.95 3.99 3hq4R1 SER 319 HB3 0.21 0.10 -0.01 -0.04 3.93 4.19 3hq4R1 TYR 320 H 0.27 0.21 -0.25 -0.55 8.29 7.97 3hq4R1 TYR 320 HA 0.08 0.06 0.46 -0.75 4.56 4.41 3hq4R1 TYR 320 HB2 0.13 -0.16 0.14 -0.04 3.06 3.14 3hq4R1 TYR 320 HB3 0.09 0.25 0.15 -0.04 2.98 3.43 3hq4R1 TYR 320 HD2 0.07 0.01 -0.23 -0.04 7.15 6.96 3hq4R1 TYR 320 HE2 0.05 0.07 -0.32 -0.04 6.85 6.61 3hq4R1 THR 321 H 0.12 0.51 -0.17 -0.55 8.28 8.19 3hq4R1 THR 321 HA -0.05 -0.03 0.24 -0.75 4.39 3.79 3hq4R1 THR 321 HB 0.03 0.08 -0.01 -0.04 4.32 4.38 3hq4R1 THR 321 HG23 0.01 -0.02 -0.36 -0.04 1.22 0.81 3hq4R1 ALA 322 H -0.02 0.60 -0.23 -0.55 8.40 8.21 3hq4R1 ALA 322 HA -0.08 -0.00 0.43 -0.75 4.34 3.93 3hq4R1 ALA 322 HB3 -0.04 0.04 0.13 -0.04 1.41 1.50 3hq4R1 GLN 323 H -0.09 0.48 -0.23 -0.55 8.47 8.09 3hq4R1 GLN 323 HA -0.11 0.00 0.60 -0.75 4.36 4.09 3hq4R1 GLN 323 HB2 -0.16 0.18 0.22 -0.04 2.15 2.35 3hq4R1 GLN 323 HB3 -0.05 -0.14 0.06 -0.04 2.02 1.84 3hq4R1 GLN 323 HG2 0.03 0.12 0.07 -0.04 2.40 2.58 3hq4R1 GLN 323 HG3 0.07 -0.03 0.08 -0.04 2.39 2.47 3hq4R1 GLN 323 HE21 0.16 0.48 0.08 -0.04 6.97 7.64 3hq4R1 GLN 323 HE22 0.09 -0.05 0.05 -0.04 7.69 7.74 3hq4R1 LEU 324 H -0.38 0.71 0.01 -0.55 8.37 8.16 3hq4R1 LEU 324 HA -0.17 -0.00 0.46 -0.75 4.35 3.88 3hq4R1 LEU 324 HB2 -0.55 0.08 0.07 -0.04 1.64 1.19 3hq4R1 LEU 324 HB3 -0.16 0.10 0.06 -0.04 1.64 1.61 3hq4R1 LEU 324 HG -0.04 -0.01 -0.15 -0.04 1.64 1.40 3hq4R1 LEU 324 HD13 0.03 -0.00 -0.10 -0.04 0.93 0.82 3hq4R1 LEU 324 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.79 3hq4R1 VAL 325 H -0.14 0.49 -0.31 -0.55 8.24 7.73 3hq4R1 VAL 325 HA -0.08 0.02 0.31 -0.75 4.13 3.63 3hq4R1 VAL 325 HB -0.11 0.12 0.07 -0.04 2.12 2.16 3hq4R1 VAL 325 HG13 -0.09 -0.01 -0.17 -0.04 0.97 0.67 3hq4R1 VAL 325 HG23 -0.05 0.02 -0.00 -0.04 0.95 0.88 3hq4R1 ARG 326 H -0.25 0.49 -0.10 -0.55 8.46 8.04 3hq4R1 ARG 326 HA -0.41 0.06 0.57 -0.75 4.34 3.81 3hq4R1 ARG 326 HB2 -0.74 0.09 0.19 -0.04 1.90 1.39 3hq4R1 ARG 326 HB3 -2.28 -0.10 -0.03 -0.04 1.80 -0.65 3hq4R1 ARG 326 HG2 -0.50 -0.04 0.02 -0.04 1.67 1.11 3hq4R1 ARG 326 HG3 -0.33 0.20 0.10 -0.04 1.67 1.61 3hq4R1 ARG 326 HD2 -0.24 -0.02 -0.06 -0.04 3.22 2.86 3hq4R1 ARG 326 HD3 -0.42 -0.12 -0.06 -0.04 3.22 2.58 3hq4R1 THR 327 H -0.16 0.66 -0.09 -0.55 8.28 8.13 3hq4R1 THR 327 HA 0.26 -0.04 0.44 -0.75 4.39 4.29 3hq4R1 THR 327 HB 0.02 0.15 0.12 -0.04 4.32 4.57 3hq4R1 THR 327 HG23 0.11 -0.01 -0.17 -0.04 1.22 1.12 3hq4R1 LEU 328 H -0.05 0.51 -0.29 -0.55 8.37 7.99 3hq4R1 LEU 328 HA 0.01 -0.03 0.27 -0.75 4.35 3.84 3hq4R1 LEU 328 HB2 -0.03 -0.00 0.03 -0.04 1.64 1.59 3hq4R1 LEU 328 HB3 -0.06 0.14 0.16 -0.04 1.64 1.84 3hq4R1 LEU 328 HG -0.04 0.06 -0.39 -0.04 1.64 1.23 3hq4R1 LEU 328 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.68 3hq4R1 LEU 328 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 3hq4R1 ALA 329 H -0.06 0.56 -0.08 -0.55 8.40 8.27 3hq4R1 ALA 329 HA -0.02 0.05 0.37 -0.75 4.34 3.98 3hq4R1 ALA 329 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 3hq4R1 TYR 330 H 0.15 0.49 -0.23 -0.55 8.29 8.14 3hq4R1 TYR 330 HA 0.07 0.03 0.32 -0.75 4.56 4.23 3hq4R1 TYR 330 HB2 0.24 -0.01 0.07 -0.04 3.06 3.32 3hq4R1 TYR 330 HB3 0.18 0.04 0.11 -0.04 2.98 3.26 3hq4R1 TYR 330 HD2 0.17 0.00 -0.11 -0.04 7.15 7.17 3hq4R1 TYR 330 HE2 0.12 0.07 -0.08 -0.04 6.85 6.92 3hq4R1 LEU 331 H 0.17 0.59 -0.16 -0.55 8.37 8.42 3hq4R1 LEU 331 HA 0.04 -0.07 0.31 -0.75 4.35 3.88 3hq4R1 LEU 331 HB2 0.12 -0.07 0.02 -0.04 1.64 1.66 3hq4R1 LEU 331 HB3 0.05 0.16 0.04 -0.04 1.64 1.85 3hq4R1 LEU 331 HG 0.01 0.09 -0.30 -0.04 1.64 1.41 3hq4R1 LEU 331 HD13 0.05 -0.03 -0.06 -0.04 0.93 0.85 3hq4R1 LEU 331 HD23 0.03 -0.02 -0.20 -0.04 0.89 0.66 3hq4R1 ALA 332 H -0.00 0.49 -0.25 -0.55 8.40 8.09 3hq4R1 ALA 332 HA -0.03 0.02 0.44 -0.75 4.34 4.01 3hq4R1 ALA 332 HB3 -0.03 0.02 0.07 -0.04 1.41 1.42 3hq4R1 GLU 333 H -0.07 0.38 -0.26 -0.55 8.60 8.11 3hq4R1 GLU 333 HA -0.06 0.06 0.34 -0.75 4.29 3.88 3hq4R1 GLU 333 HB2 -0.12 0.13 0.10 -0.04 2.09 2.15 3hq4R1 GLU 333 HB3 -0.10 -0.09 0.00 -0.04 1.99 1.76 3hq4R1 GLU 333 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.25 3hq4R1 GLU 333 HG3 -0.03 0.02 -0.00 -0.04 2.34 2.29 3hq4R1 LEU 334 H -0.12 0.19 -0.57 -0.55 8.37 7.32 3hq4R1 LEU 334 HA -0.12 0.11 0.45 -0.75 4.35 4.03 3hq4R1 LEU 334 HB2 -0.09 0.19 0.06 -0.04 1.64 1.75 3hq4R1 LEU 334 HB3 -0.07 -0.11 -0.04 -0.04 1.64 1.37 3hq4R1 LEU 334 HG -0.51 0.22 -0.11 -0.04 1.64 1.20 3hq4R1 LEU 334 HD13 0.01 -0.08 -0.18 -0.04 0.93 0.64 3hq4R1 LEU 334 HD23 -0.22 -0.01 -0.12 -0.04 0.89 0.51