============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 3 1.000 -35.686 34.365 47.817 -99.200 -91.000 HIS 12 0.900 -28.243 34.241 30.485 -99.200 -91.000 TYR 23 0.840 -23.613 20.851 24.067 -99.200 -91.000 TRP 31 1.040 -38.707 33.692 42.178 -99.200 -91.000 TRP6 31 1.020 -40.051 35.597 42.573 -99.200 -91.000 HIS 39 0.900 -23.008 26.725 31.078 -99.200 -91.000 TRP 52 1.040 -12.067 10.972 27.242 -99.200 -91.000 TRP6 52 1.020 -10.783 9.312 26.168 -99.200 -91.000 PHE 54 1.000 -15.703 18.256 32.308 -99.200 -91.000 PHE 55 1.000 -21.344 17.507 27.195 -99.200 -91.000 TYR 58 0.840 -18.104 23.752 36.888 -99.200 -91.000 HIS 61 0.900 -21.020 27.167 48.251 -99.200 -91.000 TYR 69 0.840 -9.175 28.962 38.201 -99.200 -91.000 HIS 73 0.900 -8.734 28.178 33.770 -99.200 -91.000 HIS 77 0.900 -6.355 23.463 37.216 -99.200 -91.000 PHE 84 1.000 -7.403 12.046 31.904 -99.200 -91.000 PHE 104 1.000 -13.681 17.680 41.156 -99.200 -91.000 HIS 110 0.900 -3.980 27.350 39.857 -99.200 -91.000 HIS 119 0.900 -2.641 40.622 49.675 -99.200 -91.000 HIS 137 0.900 -15.492 2.462 30.266 -99.200 -91.000 TYR 139 0.840 -14.319 7.163 32.793 -99.200 -91.000 PHE 140 1.000 -23.456 10.296 35.244 -99.200 -91.000 HIS 157 0.900 -27.573 1.605 33.920 -99.200 -91.000 PHE 158 1.000 -24.170 7.087 38.724 -99.200 -91.000 PHE 159 1.000 -29.806 8.433 42.591 -99.200 -91.000 HIS 163 0.900 -20.222 14.341 47.699 -99.200 -91.000 PHE 199 1.000 -9.889 27.738 48.835 -99.200 -91.000 TYR 201 0.840 -17.388 26.437 56.498 -99.200 -91.000 HIS 205 0.900 -3.924 25.329 61.651 -99.200 -91.000 HIS 221 0.900 -19.908 6.162 41.719 -99.200 -91.000 PHE 232 1.000 -33.246 11.277 28.821 -99.200 -91.000 TRP 241 1.040 -30.677 17.602 40.360 -99.200 -91.000 TRP6 241 1.020 -31.734 16.043 38.908 -99.200 -91.000 PHE 252 1.000 -41.128 18.379 31.819 -99.200 -91.000 TYR 276 0.840 -43.675 29.087 35.049 -99.200 -91.000 PHE 290 1.000 -24.921 8.906 25.770 -99.200 -91.000 TYR 310 0.840 -59.409 19.889 27.950 -99.200 -91.000 HIS 327 0.900 -57.366 33.975 42.768 -99.200 -91.000 TYR 357 0.840 -54.945 35.983 32.913 -99.200 -91.000 TYR 363 0.840 -55.586 46.581 27.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a6qA1 GLY 2 HA2 -0.04 -0.09 0.16 -0.51 4.01 3.52 1a6qA1 GLY 2 HA3 -0.10 -0.12 0.21 -0.51 4.01 3.49 1a6qA1 ALA 3 H -0.18 -0.05 0.08 -0.55 8.40 7.70 1a6qA1 ALA 3 HA -0.02 0.08 0.41 -0.75 4.34 4.07 1a6qA1 ALA 3 HB3 -0.12 -0.13 0.24 -0.04 1.41 1.36 1a6qA1 PHE 4 H 0.11 -0.24 0.19 -0.55 8.34 7.84 1a6qA1 PHE 4 HA 0.22 0.27 0.49 -0.75 4.62 4.84 1a6qA1 PHE 4 HB2 0.06 0.39 0.38 -0.04 3.15 3.94 1a6qA1 PHE 4 HB3 0.11 0.09 0.06 -0.04 3.06 3.28 1a6qA1 PHE 4 HD2 0.07 0.06 -0.10 -0.04 7.28 7.27 1a6qA1 PHE 4 HE2 -0.01 0.13 0.02 -0.04 7.38 7.48 1a6qA1 PHE 4 HZ -0.06 -0.04 -0.01 -0.04 7.32 7.17 1a6qA1 LEU 5 H 0.44 0.56 0.18 -0.55 8.37 9.00 1a6qA1 LEU 5 HA 0.16 0.05 0.51 -0.75 4.35 4.33 1a6qA1 LEU 5 HB2 0.13 -0.00 -0.05 -0.04 1.64 1.68 1a6qA1 LEU 5 HB3 0.05 -0.07 0.13 -0.04 1.64 1.70 1a6qA1 LEU 5 HG 0.03 -0.06 0.03 -0.04 1.64 1.61 1a6qA1 LEU 5 HD13 0.10 -0.03 -0.12 -0.04 0.93 0.84 1a6qA1 LEU 5 HD23 0.04 -0.02 -0.14 -0.04 0.89 0.73 1a6qA1 ASP 6 H 0.11 0.09 0.15 -0.55 8.40 8.21 1a6qA1 ASP 6 HA 0.21 0.14 0.46 -0.75 4.63 4.69 1a6qA1 ASP 6 HB2 0.07 -0.00 -0.04 -0.04 2.71 2.70 1a6qA1 ASP 6 HB3 0.10 0.01 0.09 -0.04 2.70 2.85 1a6qA1 LYS 7 H -0.01 0.14 -0.03 -0.55 8.42 7.97 1a6qA1 LYS 7 HA -0.42 0.18 0.56 -0.75 4.32 3.88 1a6qA1 LYS 7 HB2 -0.09 -0.09 -0.04 -0.04 1.87 1.61 1a6qA1 LYS 7 HB3 -0.19 0.07 -0.02 -0.04 1.79 1.61 1a6qA1 LYS 7 HG2 -0.03 0.09 0.04 -0.04 1.46 1.52 1a6qA1 LYS 7 HG3 0.01 -0.05 -0.33 -0.04 1.46 1.04 1a6qA1 LYS 7 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.53 1a6qA1 LYS 7 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 1a6qA1 LYS 7 HE2 0.02 0.03 -0.01 -0.04 2.99 2.98 1a6qA1 LYS 7 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1a6qA1 PRO 8 HA -0.46 0.23 0.33 -0.51 4.44 4.04 1a6qA1 PRO 8 HB2 -0.52 -0.06 -0.32 -0.04 2.28 1.34 1a6qA1 PRO 8 HB3 -1.71 0.02 -0.24 -0.04 2.02 0.05 1a6qA1 PRO 8 HG2 -0.44 -0.03 -0.02 -0.04 2.03 1.50 1a6qA1 PRO 8 HG3 -0.71 0.09 -0.04 -0.04 2.03 1.33 1a6qA1 PRO 8 HD2 -0.60 0.09 0.15 -0.04 3.68 3.28 1a6qA1 PRO 8 HD3 -2.26 0.19 0.05 -0.04 3.65 1.59 1a6qA1 LYS 9 H -0.13 0.69 0.13 -0.55 8.42 8.56 1a6qA1 LYS 9 HA -0.08 0.11 0.65 -0.75 4.32 4.24 1a6qA1 LYS 9 HB2 -0.01 0.07 0.23 -0.04 1.87 2.11 1a6qA1 LYS 9 HB3 0.00 -0.11 0.14 -0.04 1.79 1.79 1a6qA1 LYS 9 HG2 -0.02 -0.00 0.04 -0.04 1.46 1.44 1a6qA1 LYS 9 HG3 -0.02 0.10 0.03 -0.04 1.46 1.53 1a6qA1 LYS 9 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1a6qA1 LYS 9 HD3 0.03 -0.06 0.03 -0.04 1.68 1.64 1a6qA1 LYS 9 HE2 0.01 -0.02 0.01 -0.04 2.99 2.96 1a6qA1 LYS 9 HE3 0.02 0.06 0.02 -0.04 2.99 3.04 1a6qA1 MET 10 H -0.10 0.35 0.03 -0.55 8.47 8.21 1a6qA1 MET 10 HA -0.08 0.06 0.39 -0.75 4.52 4.13 1a6qA1 MET 10 HB2 -0.06 0.01 0.00 -0.04 2.15 2.06 1a6qA1 MET 10 HB3 -0.06 -0.01 0.09 -0.04 2.03 2.00 1a6qA1 MET 10 HG2 -0.17 -0.04 -0.26 -0.04 2.63 2.12 1a6qA1 MET 10 HG3 -0.10 0.07 -0.01 -0.04 2.56 2.49 1a6qA1 MET 10 HE3 -0.00 0.02 -0.04 -0.04 2.10 2.03 1a6qA1 GLU 11 H -0.02 0.02 -0.54 -0.55 8.60 7.50 1a6qA1 GLU 11 HA -0.07 0.03 0.46 -0.75 4.29 3.95 1a6qA1 GLU 11 HB2 -0.03 -0.01 0.06 -0.04 2.09 2.06 1a6qA1 GLU 11 HB3 0.03 -0.04 0.06 -0.04 1.99 2.01 1a6qA1 GLU 11 HG2 -0.39 0.09 -0.22 -0.04 2.34 1.78 1a6qA1 GLU 11 HG3 -0.14 0.00 0.03 -0.04 2.34 2.19 1a6qA1 LYS 12 H -0.10 0.11 0.24 -0.55 8.42 8.12 1a6qA1 LYS 12 HA 0.02 0.26 0.83 -0.75 4.32 4.68 1a6qA1 LYS 12 HB2 -0.06 -0.05 0.12 -0.04 1.87 1.84 1a6qA1 LYS 12 HB3 -0.02 -0.04 -0.03 -0.04 1.79 1.65 1a6qA1 LYS 12 HG2 -0.04 0.13 0.08 -0.04 1.46 1.58 1a6qA1 LYS 12 HG3 -0.04 -0.05 0.01 -0.04 1.46 1.34 1a6qA1 LYS 12 HD2 -0.02 -0.07 -0.11 -0.04 1.69 1.45 1a6qA1 LYS 12 HD3 -0.02 0.08 -0.27 -0.04 1.68 1.43 1a6qA1 LYS 12 HE2 -0.05 -0.04 0.02 -0.04 2.99 2.88 1a6qA1 LYS 12 HE3 -0.06 -0.06 -0.10 -0.04 2.99 2.72 1a6qA1 HIS 13 H 0.17 0.60 0.38 -0.55 8.41 9.00 1a6qA1 HIS 13 HA 0.02 0.13 0.90 -0.75 4.63 4.92 1a6qA1 HIS 13 HB2 0.05 -0.07 0.22 -0.04 3.26 3.43 1a6qA1 HIS 13 HB3 0.06 0.02 0.07 -0.04 3.20 3.32 1a6qA1 HIS 13 HD2 0.03 0.00 -0.01 -0.04 6.97 6.95 1a6qA1 HIS 13 HE1 0.01 -0.03 -0.08 -0.04 7.75 7.61 1a6qA1 ASN 14 H 0.03 0.18 0.15 -0.55 8.53 8.34 1a6qA1 ASN 14 HA 0.02 0.38 1.15 -0.75 4.76 5.56 1a6qA1 ASN 14 HB2 -0.01 -0.02 0.05 -0.04 2.88 2.87 1a6qA1 ASN 14 HB3 -0.01 -0.06 0.16 -0.04 2.79 2.84 1a6qA1 ASN 14 HD21 -0.02 -0.05 -0.02 -0.04 7.03 6.89 1a6qA1 ASN 14 HD22 -0.02 0.51 0.30 -0.04 7.74 8.48 1a6qA1 ALA 15 H 0.01 0.39 0.41 -0.55 8.40 8.67 1a6qA1 ALA 15 HA 0.03 0.11 0.53 -0.75 4.34 4.26 1a6qA1 ALA 15 HB3 0.15 0.04 -0.03 -0.04 1.41 1.53 1a6qA1 GLN 16 H -0.07 0.38 0.27 -0.55 8.47 8.51 1a6qA1 GLN 16 HA -0.60 0.15 0.55 -0.75 4.36 3.70 1a6qA1 GLN 16 HB2 -0.26 0.16 0.35 -0.04 2.15 2.36 1a6qA1 GLN 16 HB3 -0.14 -0.10 0.03 -0.04 2.02 1.76 1a6qA1 GLN 16 HG2 -0.10 -0.06 0.01 -0.04 2.40 2.21 1a6qA1 GLN 16 HG3 -0.15 0.06 -0.24 -0.04 2.39 2.02 1a6qA1 GLN 16 HE21 -0.05 -0.01 -0.00 -0.04 6.97 6.87 1a6qA1 GLN 16 HE22 -0.06 0.03 -0.02 -0.04 7.69 7.60 1a6qA1 GLY 17 H -0.83 0.54 0.43 -0.55 8.43 8.02 1a6qA1 GLY 17 HA2 -0.17 0.10 0.60 -0.51 4.01 4.03 1a6qA1 GLY 17 HA3 -0.23 0.06 0.29 -0.51 4.01 3.62 1a6qA1 GLN 18 H 0.02 0.36 0.27 -0.55 8.47 8.56 1a6qA1 GLN 18 HA 0.04 0.29 0.91 -0.75 4.36 4.85 1a6qA1 GLN 18 HB2 -0.01 -0.05 0.06 -0.04 2.15 2.11 1a6qA1 GLN 18 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1a6qA1 GLN 18 HG2 -0.03 0.01 -0.00 -0.04 2.40 2.34 1a6qA1 GLN 18 HG3 -0.04 0.07 0.13 -0.04 2.39 2.51 1a6qA1 GLN 18 HE21 -0.13 -0.07 0.00 -0.04 6.97 6.73 1a6qA1 GLN 18 HE22 -0.10 0.03 0.07 -0.04 7.69 7.65 1a6qA1 GLY 19 H 0.07 0.64 0.23 -0.55 8.43 8.82 1a6qA1 GLY 19 HA2 0.06 -0.03 0.39 -0.51 4.01 3.92 1a6qA1 GLY 19 HA3 0.09 0.19 0.64 -0.51 4.01 4.43 1a6qA1 ASN 20 H 0.07 0.17 0.15 -0.55 8.53 8.37 1a6qA1 ASN 20 HA 0.07 0.04 0.35 -0.75 4.76 4.46 1a6qA1 ASN 20 HB2 0.11 0.11 -0.18 -0.04 2.88 2.88 1a6qA1 ASN 20 HB3 0.08 0.09 0.17 -0.04 2.79 3.09 1a6qA1 ASN 20 HD21 0.13 0.46 0.02 -0.04 7.03 7.60 1a6qA1 ASN 20 HD22 0.13 -0.07 -0.39 -0.04 7.74 7.37 1a6qA1 GLY 21 H 0.06 0.01 -0.24 -0.55 8.43 7.71 1a6qA1 GLY 21 HA2 0.05 -0.01 0.28 -0.51 4.01 3.82 1a6qA1 GLY 21 HA3 0.07 0.12 0.51 -0.51 4.01 4.20 1a6qA1 LEU 22 H 0.07 0.37 -0.55 -0.55 8.37 7.72 1a6qA1 LEU 22 HA -0.05 0.34 0.83 -0.75 4.35 4.71 1a6qA1 LEU 22 HB2 0.12 0.08 -0.03 -0.04 1.64 1.76 1a6qA1 LEU 22 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.48 1a6qA1 LEU 22 HG 0.07 0.18 -0.15 -0.04 1.64 1.70 1a6qA1 LEU 22 HD13 0.12 -0.04 -0.13 -0.04 0.93 0.85 1a6qA1 LEU 22 HD23 -0.21 0.00 -0.20 -0.04 0.89 0.44 1a6qA1 ARG 23 H -0.06 0.53 0.37 -0.55 8.46 8.74 1a6qA1 ARG 23 HA -0.00 0.18 1.00 -0.75 4.34 4.77 1a6qA1 ARG 23 HB2 -0.04 0.00 0.12 -0.04 1.90 1.94 1a6qA1 ARG 23 HB3 -0.06 -0.03 0.10 -0.04 1.80 1.78 1a6qA1 ARG 23 HG2 -0.02 -0.02 0.06 -0.04 1.67 1.65 1a6qA1 ARG 23 HG3 -0.01 0.04 -0.26 -0.04 1.67 1.40 1a6qA1 ARG 23 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.13 1a6qA1 ARG 23 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.16 1a6qA1 TYR 24 H -0.20 0.60 0.47 -0.55 8.29 8.61 1a6qA1 TYR 24 HA -0.14 0.30 1.02 -0.75 4.56 4.99 1a6qA1 TYR 24 HB2 -0.23 0.08 0.10 -0.04 3.06 2.97 1a6qA1 TYR 24 HB3 -0.23 -0.02 -0.30 -0.04 2.98 2.39 1a6qA1 TYR 24 HD2 0.11 0.05 -0.40 -0.04 7.15 6.87 1a6qA1 TYR 24 HE2 0.12 0.00 -0.34 -0.04 6.85 6.59 1a6qA1 GLY 25 H 0.08 0.59 0.45 -0.55 8.43 9.00 1a6qA1 GLY 25 HA2 -0.07 0.29 0.91 -0.51 4.01 4.64 1a6qA1 GLY 25 HA3 -0.05 -0.14 0.17 -0.51 4.01 3.47 1a6qA1 LEU 26 H 0.01 0.44 0.45 -0.55 8.37 8.72 1a6qA1 LEU 26 HA -0.03 0.18 0.80 -0.75 4.35 4.55 1a6qA1 LEU 26 HB2 -0.15 0.11 0.19 -0.04 1.64 1.75 1a6qA1 LEU 26 HB3 0.01 -0.03 -0.03 -0.04 1.64 1.55 1a6qA1 LEU 26 HG 0.06 -0.06 -0.05 -0.04 1.64 1.55 1a6qA1 LEU 26 HD13 -0.31 0.02 -0.34 -0.04 0.93 0.25 1a6qA1 LEU 26 HD23 -0.05 -0.00 -0.21 -0.04 0.89 0.59 1a6qA1 SER 27 H -0.07 0.51 0.37 -0.55 8.46 8.73 1a6qA1 SER 27 HA -0.01 0.31 0.94 -0.75 4.49 4.98 1a6qA1 SER 27 HB2 -0.03 -0.01 -0.26 -0.04 3.95 3.61 1a6qA1 SER 27 HB3 -0.04 -0.03 -0.09 -0.04 3.93 3.72 1a6qA1 SER 28 H 0.07 0.52 0.38 -0.55 8.46 8.88 1a6qA1 SER 28 HA 0.03 0.27 1.11 -0.75 4.49 5.15 1a6qA1 SER 28 HB2 0.07 -0.02 0.01 -0.04 3.95 3.97 1a6qA1 SER 28 HB3 0.10 -0.04 -0.02 -0.04 3.93 3.92 1a6qA1 MET 29 H 0.04 0.62 0.34 -0.55 8.47 8.92 1a6qA1 MET 29 HA 0.11 0.33 0.89 -0.75 4.52 5.10 1a6qA1 MET 29 HB2 0.01 -0.01 -0.22 -0.04 2.15 1.88 1a6qA1 MET 29 HB3 -0.01 -0.05 0.02 -0.04 2.03 1.96 1a6qA1 MET 29 HG2 -0.02 -0.22 -0.13 -0.04 2.63 2.22 1a6qA1 MET 29 HG3 -0.00 0.21 -0.15 -0.04 2.56 2.58 1a6qA1 MET 29 HE3 -0.09 -0.00 -0.14 -0.04 2.10 1.82 1a6qA1 GLN 30 H 0.06 0.30 0.20 -0.55 8.47 8.48 1a6qA1 GLN 30 HA 0.04 -0.09 0.51 -0.75 4.36 4.06 1a6qA1 GLN 30 HB2 0.03 -0.06 0.10 -0.04 2.15 2.18 1a6qA1 GLN 30 HB3 0.03 0.10 0.15 -0.04 2.02 2.26 1a6qA1 GLN 30 HG2 0.05 0.21 -0.23 -0.04 2.40 2.39 1a6qA1 GLN 30 HG3 0.04 -0.12 -0.23 -0.04 2.39 2.03 1a6qA1 GLN 30 HE21 0.04 0.05 -0.11 -0.04 6.97 6.91 1a6qA1 GLN 30 HE22 0.05 0.63 -0.13 -0.04 7.69 8.20 1a6qA1 GLY 31 H -0.02 0.30 -0.09 -0.55 8.43 8.08 1a6qA1 GLY 31 HA2 -0.10 0.03 0.13 -0.51 4.01 3.56 1a6qA1 GLY 31 HA3 0.05 0.16 0.34 -0.51 4.01 4.06 1a6qA1 TRP 32 H 0.34 0.21 0.04 -0.55 7.97 8.01 1a6qA1 TRP 32 HA 0.06 0.06 0.41 -0.75 4.62 4.40 1a6qA1 TRP 32 HB2 0.09 0.05 0.08 -0.04 3.23 3.41 1a6qA1 TRP 32 HB3 0.06 -0.00 0.07 -0.04 3.23 3.31 1a6qA1 TRP 32 HD1 -0.03 0.13 0.13 -0.04 7.22 7.42 1a6qA1 TRP 32 HE1 -0.03 0.07 -0.05 -0.04 10.20 10.15 1a6qA1 TRP 32 HE3 -0.03 0.02 -0.13 -0.04 7.59 7.40 1a6qA1 TRP 32 HZ2 -0.03 -0.01 -0.04 -0.04 7.44 7.33 1a6qA1 TRP 32 HZ3 -0.03 0.20 -0.37 -0.04 7.13 6.88 1a6qA1 TRP 32 HH2 -0.04 0.03 -0.02 -0.04 7.19 7.13 1a6qA1 ARG 33 H 0.26 0.22 -0.27 -0.55 8.46 8.11 1a6qA1 ARG 33 HA 0.24 -0.09 0.63 -0.75 4.34 4.37 1a6qA1 ARG 33 HB2 0.12 0.19 0.10 -0.04 1.90 2.27 1a6qA1 ARG 33 HB3 0.08 -0.13 0.14 -0.04 1.80 1.86 1a6qA1 ARG 33 HG2 0.22 0.06 0.03 -0.04 1.67 1.94 1a6qA1 ARG 33 HG3 0.11 -0.17 0.16 -0.04 1.67 1.72 1a6qA1 ARG 33 HD2 -0.01 -0.12 0.13 -0.04 3.22 3.18 1a6qA1 ARG 33 HD3 0.24 0.07 0.02 -0.04 3.22 3.51 1a6qA1 VAL 34 H 0.08 -0.04 0.24 -0.55 8.24 7.97 1a6qA1 VAL 34 HA 0.08 0.15 0.36 -0.75 4.13 3.97 1a6qA1 VAL 34 HB 0.04 -0.12 0.15 -0.04 2.12 2.15 1a6qA1 VAL 34 HG13 0.04 0.01 -0.13 -0.04 0.97 0.84 1a6qA1 VAL 34 HG23 0.09 0.02 -0.14 -0.04 0.95 0.88 1a6qA1 GLU 35 H 0.04 0.00 -0.06 -0.55 8.60 8.03 1a6qA1 GLU 35 HA 0.03 0.27 0.88 -0.75 4.29 4.71 1a6qA1 GLU 35 HB2 0.02 -0.08 -0.10 -0.04 2.09 1.90 1a6qA1 GLU 35 HB3 0.02 0.00 -0.00 -0.04 1.99 1.97 1a6qA1 GLU 35 HG2 0.02 -0.07 -0.22 -0.04 2.34 2.03 1a6qA1 GLU 35 HG3 0.02 -0.03 -0.08 -0.04 2.34 2.21 1a6qA1 MET 36 H 0.01 0.23 0.10 -0.55 8.47 8.27 1a6qA1 MET 36 HA 0.03 0.15 0.95 -0.75 4.52 4.89 1a6qA1 MET 36 HB2 -0.00 0.06 0.01 -0.04 2.15 2.18 1a6qA1 MET 36 HB3 -0.02 0.02 0.16 -0.04 2.03 2.15 1a6qA1 MET 36 HG2 -0.07 0.04 -0.06 -0.04 2.63 2.50 1a6qA1 MET 36 HG3 -0.02 0.08 -0.16 -0.04 2.56 2.42 1a6qA1 MET 36 HE3 0.02 0.02 -0.19 -0.04 2.10 1.92 1a6qA1 GLU 37 H 0.04 0.15 0.11 -0.55 8.60 8.35 1a6qA1 GLU 37 HA 0.02 0.23 0.96 -0.75 4.29 4.75 1a6qA1 GLU 37 HB2 0.05 0.08 -0.01 -0.04 2.09 2.17 1a6qA1 GLU 37 HB3 0.03 0.02 -0.02 -0.04 1.99 1.98 1a6qA1 GLU 37 HG2 0.02 -0.02 -0.41 -0.04 2.34 1.88 1a6qA1 GLU 37 HG3 0.03 -0.04 -0.56 -0.04 2.34 1.72 1a6qA1 ASP 38 H 0.04 0.03 0.05 -0.55 8.40 7.98 1a6qA1 ASP 38 HA 0.09 0.17 0.94 -0.75 4.63 5.08 1a6qA1 ASP 38 HB2 0.06 -0.02 -0.00 -0.04 2.71 2.71 1a6qA1 ASP 38 HB3 0.10 0.08 0.04 -0.04 2.70 2.88 1a6qA1 ALA 39 H 0.18 0.57 0.43 -0.55 8.40 9.02 1a6qA1 ALA 39 HA 0.03 0.15 0.53 -0.75 4.34 4.29 1a6qA1 ALA 39 HB3 0.02 0.02 -0.15 -0.04 1.41 1.25 1a6qA1 HIS 40 H -0.20 0.35 0.19 -0.55 8.41 8.21 1a6qA1 HIS 40 HA 0.19 0.10 0.56 -0.75 4.63 4.73 1a6qA1 HIS 40 HB2 0.04 0.11 0.13 -0.04 3.26 3.51 1a6qA1 HIS 40 HB3 0.06 -0.01 -0.12 -0.04 3.20 3.08 1a6qA1 HIS 40 HD2 0.06 -0.01 -0.50 -0.04 6.97 6.47 1a6qA1 HIS 40 HE1 0.05 0.03 -0.15 -0.04 7.75 7.63 1a6qA1 THR 41 H 0.17 0.56 0.36 -0.55 8.28 8.82 1a6qA1 THR 41 HA 0.10 0.22 0.82 -0.75 4.39 4.78 1a6qA1 THR 41 HB 0.13 -0.13 -0.04 -0.04 4.32 4.23 1a6qA1 THR 41 HG23 0.20 0.02 -0.12 -0.04 1.22 1.28 1a6qA1 ALA 42 H 0.02 0.32 0.03 -0.55 8.40 8.23 1a6qA1 ALA 42 HA -0.41 0.10 0.73 -0.75 4.34 4.00 1a6qA1 ALA 42 HB3 -0.16 0.00 -0.07 -0.04 1.41 1.14 1a6qA1 VAL 43 H -0.87 0.64 0.19 -0.55 8.24 7.64 1a6qA1 VAL 43 HA -0.11 0.13 0.72 -0.75 4.13 4.13 1a6qA1 VAL 43 HB -0.05 -0.01 -0.24 -0.04 2.12 1.78 1a6qA1 VAL 43 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.84 1a6qA1 VAL 43 HG23 -0.02 0.04 -0.13 -0.04 0.95 0.80 1a6qA1 ILE 44 H 0.01 0.24 0.07 -0.55 8.25 8.02 1a6qA1 ILE 44 HA 0.02 0.06 0.88 -0.75 4.18 4.38 1a6qA1 ILE 44 HB 0.14 0.01 0.04 -0.04 1.89 2.03 1a6qA1 ILE 44 HG12 0.28 0.03 -0.25 -0.04 1.49 1.50 1a6qA1 ILE 44 HG13 0.27 -0.09 -0.33 -0.04 1.21 1.01 1a6qA1 ILE 44 HG23 0.12 0.00 -0.31 -0.04 0.93 0.70 1a6qA1 ILE 44 HD13 0.35 0.05 -0.39 -0.04 0.88 0.85 1a6qA1 GLY 45 H 0.10 0.50 0.27 -0.55 8.43 8.76 1a6qA1 GLY 45 HA2 0.12 0.25 0.51 -0.51 4.01 4.38 1a6qA1 GLY 45 HA3 0.07 0.02 0.76 -0.51 4.01 4.36 1a6qA1 LEU 46 H 0.14 0.58 0.14 -0.55 8.37 8.69 1a6qA1 LEU 46 HA -0.01 0.17 0.66 -0.75 4.35 4.42 1a6qA1 LEU 46 HB2 -0.04 -0.04 -0.01 -0.04 1.64 1.51 1a6qA1 LEU 46 HB3 -0.11 0.03 -0.05 -0.04 1.64 1.47 1a6qA1 LEU 46 HG 0.24 -0.01 -0.38 -0.04 1.64 1.45 1a6qA1 LEU 46 HD13 -0.04 -0.00 -0.17 -0.04 0.93 0.68 1a6qA1 LEU 46 HD23 0.05 -0.02 -0.45 -0.04 0.89 0.42 1a6qA1 PRO 47 HA -0.03 0.03 0.49 -0.51 4.44 4.42 1a6qA1 PRO 47 HB2 -0.06 0.02 0.02 -0.04 2.28 2.22 1a6qA1 PRO 47 HB3 -0.04 0.06 0.07 -0.04 2.02 2.07 1a6qA1 PRO 47 HG2 -0.11 0.03 -0.06 -0.04 2.03 1.85 1a6qA1 PRO 47 HG3 -0.08 0.06 0.00 -0.04 2.03 1.97 1a6qA1 PRO 47 HD2 -0.08 0.07 0.12 -0.04 3.68 3.74 1a6qA1 PRO 47 HD3 -0.04 0.23 0.08 -0.04 3.65 3.87 1a6qA1 SER 48 H -0.05 0.13 0.12 -0.55 8.46 8.11 1a6qA1 SER 48 HA -0.05 0.02 0.30 -0.75 4.49 4.01 1a6qA1 SER 48 HB2 -0.12 0.21 -0.18 -0.04 3.95 3.82 1a6qA1 SER 48 HB3 -0.08 0.05 0.17 -0.04 3.93 4.02 1a6qA1 GLY 49 H -0.03 0.00 -0.10 -0.55 8.43 7.75 1a6qA1 GLY 49 HA2 -0.00 -0.04 0.29 -0.51 4.01 3.75 1a6qA1 GLY 49 HA3 -0.04 0.22 0.67 -0.51 4.01 4.36 1a6qA1 LEU 50 H -0.05 0.29 -0.30 -0.55 8.37 7.77 1a6qA1 LEU 50 HA 0.01 0.17 0.86 -0.75 4.35 4.64 1a6qA1 LEU 50 HB2 -0.17 0.04 -0.08 -0.04 1.64 1.39 1a6qA1 LEU 50 HB3 -0.43 -0.09 0.13 -0.04 1.64 1.21 1a6qA1 LEU 50 HG -0.29 0.11 -0.47 -0.04 1.64 0.95 1a6qA1 LEU 50 HD13 -0.54 -0.00 -0.11 -0.04 0.93 0.23 1a6qA1 LEU 50 HD23 -0.97 0.08 -0.17 -0.04 0.89 -0.20 1a6qA1 GLU 51 H 0.09 0.09 -0.09 -0.55 8.60 8.15 1a6qA1 GLU 51 HA 0.10 0.08 0.42 -0.75 4.29 4.13 1a6qA1 GLU 51 HB2 0.06 0.01 0.07 -0.04 2.09 2.19 1a6qA1 GLU 51 HB3 0.09 -0.02 0.06 -0.04 1.99 2.07 1a6qA1 GLU 51 HG2 0.06 -0.00 -0.00 -0.04 2.34 2.35 1a6qA1 GLU 51 HG3 0.08 0.00 -0.13 -0.04 2.34 2.25 1a6qA1 SER 52 H 0.30 0.04 -0.39 -0.55 8.46 7.87 1a6qA1 SER 52 HA 0.15 0.12 0.58 -0.75 4.49 4.58 1a6qA1 SER 52 HB2 0.34 0.00 -0.01 -0.04 3.95 4.25 1a6qA1 SER 52 HB3 0.10 0.02 0.10 -0.04 3.93 4.11 1a6qA1 TRP 53 H 0.51 0.37 -0.31 -0.55 7.97 7.99 1a6qA1 TRP 53 HA 0.12 0.39 0.87 -0.75 4.62 5.25 1a6qA1 TRP 53 HB2 0.08 0.15 0.23 -0.04 3.23 3.65 1a6qA1 TRP 53 HB3 0.09 -0.02 -0.05 -0.04 3.23 3.22 1a6qA1 TRP 53 HD1 0.20 -0.01 -0.14 -0.04 7.22 7.23 1a6qA1 TRP 53 HE1 0.24 -0.02 -0.13 -0.04 10.20 10.25 1a6qA1 TRP 53 HE3 0.09 -0.18 -0.05 -0.04 7.59 7.41 1a6qA1 TRP 53 HZ2 0.12 0.03 -0.03 -0.04 7.44 7.52 1a6qA1 TRP 53 HZ3 0.08 -0.00 0.04 -0.04 7.13 7.21 1a6qA1 TRP 53 HH2 0.08 0.01 0.03 -0.04 7.19 7.27 1a6qA1 SER 54 H 0.27 0.47 0.38 -0.55 8.46 9.04 1a6qA1 SER 54 HA 0.07 0.07 0.81 -0.75 4.49 4.69 1a6qA1 SER 54 HB2 0.27 -0.07 -0.02 -0.04 3.95 4.08 1a6qA1 SER 54 HB3 0.00 0.05 0.07 -0.04 3.93 4.02 1a6qA1 PHE 55 H -0.37 0.83 0.31 -0.55 8.34 8.57 1a6qA1 PHE 55 HA -0.00 0.28 0.96 -0.75 4.62 5.10 1a6qA1 PHE 55 HB2 0.00 0.03 -0.21 -0.04 3.15 2.93 1a6qA1 PHE 55 HB3 -0.14 -0.04 -0.04 -0.04 3.06 2.81 1a6qA1 PHE 55 HD2 0.02 0.00 -0.15 -0.04 7.28 7.10 1a6qA1 PHE 55 HE2 0.11 -0.02 -0.26 -0.04 7.38 7.16 1a6qA1 PHE 55 HZ 0.11 -0.02 -0.28 -0.04 7.32 7.09 1a6qA1 PHE 56 H -0.45 0.54 0.31 -0.55 8.34 8.19 1a6qA1 PHE 56 HA -0.35 0.31 0.80 -0.75 4.62 4.63 1a6qA1 PHE 56 HB2 -0.26 -0.08 0.03 -0.04 3.15 2.81 1a6qA1 PHE 56 HB3 -0.25 0.04 0.04 -0.04 3.06 2.85 1a6qA1 PHE 56 HD2 -0.31 0.03 -0.11 -0.04 7.28 6.85 1a6qA1 PHE 56 HE2 -0.82 0.02 -0.23 -0.04 7.38 6.30 1a6qA1 PHE 56 HZ -0.10 0.04 -0.29 -0.04 7.32 6.93 1a6qA1 ALA 57 H -0.17 0.59 0.36 -0.55 8.40 8.63 1a6qA1 ALA 57 HA -0.24 0.22 0.93 -0.75 4.34 4.50 1a6qA1 ALA 57 HB3 -0.39 -0.01 -0.16 -0.04 1.41 0.81 1a6qA1 VAL 58 H -0.23 0.63 0.35 -0.55 8.24 8.44 1a6qA1 VAL 58 HA -0.05 0.25 0.99 -0.75 4.13 4.57 1a6qA1 VAL 58 HB 0.02 -0.06 -0.06 -0.04 2.12 1.98 1a6qA1 VAL 58 HG13 0.06 -0.02 -0.24 -0.04 0.97 0.73 1a6qA1 VAL 58 HG23 0.01 0.03 -0.31 -0.04 0.95 0.64 1a6qA1 TYR 59 H 0.13 0.76 0.23 -0.55 8.29 8.87 1a6qA1 TYR 59 HA 0.09 0.27 0.82 -0.75 4.56 4.98 1a6qA1 TYR 59 HB2 0.03 -0.12 0.03 -0.04 3.06 2.96 1a6qA1 TYR 59 HB3 0.03 0.06 0.01 -0.04 2.98 3.05 1a6qA1 TYR 59 HD2 0.04 0.06 -0.36 -0.04 7.15 6.85 1a6qA1 TYR 59 HE2 0.04 0.02 -0.32 -0.04 6.85 6.55 1a6qA1 ASP 60 H 0.15 0.18 0.06 -0.55 8.40 8.24 1a6qA1 ASP 60 HA 0.11 0.13 0.94 -0.75 4.63 5.06 1a6qA1 ASP 60 HB2 0.12 -0.08 0.05 -0.04 2.71 2.76 1a6qA1 ASP 60 HB3 0.14 -0.06 0.23 -0.04 2.70 2.97 1a6qA1 GLY 61 H 0.07 0.50 0.18 -0.55 8.43 8.63 1a6qA1 GLY 61 HA2 -0.09 0.10 0.81 -0.51 4.01 4.31 1a6qA1 GLY 61 HA3 -0.02 0.08 0.54 -0.51 4.01 4.10 1a6qA1 HIS 62 H -0.34 0.68 0.50 -0.55 8.41 8.71 1a6qA1 HIS 62 HA 0.01 0.08 0.81 -0.75 4.63 4.77 1a6qA1 HIS 62 HB2 -0.00 -0.00 0.09 -0.04 3.26 3.31 1a6qA1 HIS 62 HB3 0.01 0.06 -0.04 -0.04 3.20 3.19 1a6qA1 HIS 62 HD2 -0.03 0.06 -0.18 -0.04 6.97 6.77 1a6qA1 HIS 62 HE1 -0.02 0.04 -0.24 -0.04 7.75 7.49 1a6qA1 ALA 63 H 0.10 0.17 0.17 -0.55 8.40 8.30 1a6qA1 ALA 63 HA 0.05 0.06 0.33 -0.75 4.34 4.02 1a6qA1 ALA 63 HB3 0.09 0.05 0.07 -0.04 1.41 1.59 1a6qA1 GLY 64 H 0.03 0.07 -0.32 -0.55 8.43 7.66 1a6qA1 GLY 64 HA2 0.01 0.06 0.26 -0.51 4.01 3.83 1a6qA1 GLY 64 HA3 0.00 0.13 0.78 -0.51 4.01 4.41 1a6qA1 SER 65 H -0.00 0.17 0.15 -0.55 8.46 8.23 1a6qA1 SER 65 HA -0.01 0.24 0.93 -0.75 4.49 4.89 1a6qA1 SER 65 HB2 -0.01 0.03 0.10 -0.04 3.95 4.04 1a6qA1 SER 65 HB3 0.00 0.10 0.08 -0.04 3.93 4.07 1a6qA1 GLN 66 H -0.01 0.07 0.03 -0.55 8.47 8.01 1a6qA1 GLN 66 HA 0.00 0.13 0.30 -0.75 4.36 4.04 1a6qA1 GLN 66 HB2 -0.01 -0.06 0.05 -0.04 2.15 2.08 1a6qA1 GLN 66 HB3 -0.01 0.10 -0.09 -0.04 2.02 1.99 1a6qA1 GLN 66 HG2 0.00 0.10 0.02 -0.04 2.40 2.48 1a6qA1 GLN 66 HG3 0.00 -0.01 0.04 -0.04 2.39 2.39 1a6qA1 GLN 66 HE21 0.01 0.03 0.05 -0.04 6.97 7.02 1a6qA1 GLN 66 HE22 0.01 0.08 0.03 -0.04 7.69 7.76 1a6qA1 VAL 67 H -0.04 0.09 -0.34 -0.55 8.24 7.39 1a6qA1 VAL 67 HA -0.01 0.15 0.40 -0.75 4.13 3.92 1a6qA1 VAL 67 HB -0.11 -0.01 -0.30 -0.04 2.12 1.66 1a6qA1 VAL 67 HG13 -0.08 0.05 -0.40 -0.04 0.97 0.50 1a6qA1 VAL 67 HG23 -0.08 0.02 -0.22 -0.04 0.95 0.63 1a6qA1 ALA 68 H -0.05 0.09 -0.31 -0.55 8.40 7.58 1a6qA1 ALA 68 HA -0.07 0.04 0.21 -0.75 4.34 3.77 1a6qA1 ALA 68 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 1a6qA1 LYS 69 H -0.05 0.76 -0.13 -0.55 8.42 8.45 1a6qA1 LYS 69 HA -0.12 -0.00 0.28 -0.75 4.32 3.72 1a6qA1 LYS 69 HB2 -0.02 0.04 -0.00 -0.04 1.87 1.85 1a6qA1 LYS 69 HB3 -0.03 0.01 -0.10 -0.04 1.79 1.62 1a6qA1 LYS 69 HG2 -0.06 -0.00 -0.02 -0.04 1.46 1.34 1a6qA1 LYS 69 HG3 -0.03 0.01 -0.03 -0.04 1.46 1.37 1a6qA1 LYS 69 HD2 -0.01 -0.07 -0.14 -0.04 1.69 1.43 1a6qA1 LYS 69 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.58 1a6qA1 LYS 69 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 1a6qA1 LYS 69 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1a6qA1 TYR 70 H 0.05 0.45 -0.33 -0.55 8.29 7.91 1a6qA1 TYR 70 HA -0.01 0.06 0.42 -0.75 4.56 4.27 1a6qA1 TYR 70 HB2 -0.06 0.05 0.09 -0.04 3.06 3.09 1a6qA1 TYR 70 HB3 -0.10 0.04 0.10 -0.04 2.98 2.98 1a6qA1 TYR 70 HD2 -0.10 0.00 -0.14 -0.04 7.15 6.88 1a6qA1 TYR 70 HE2 -0.34 0.01 -0.08 -0.04 6.85 6.41 1a6qA1 CYS 71 H -0.12 0.63 -0.23 -0.55 8.50 8.23 1a6qA1 CYS 71 HA -0.22 -0.03 0.26 -0.75 4.58 3.84 1a6qA1 CYS 71 HB2 -0.48 0.20 0.13 -0.04 2.97 2.78 1a6qA1 CYS 71 HB3 -0.74 -0.08 -0.12 -0.04 2.97 1.98 1a6qA1 CYS 72 H -0.54 0.55 -0.21 -0.55 8.50 7.75 1a6qA1 CYS 72 HA -0.30 -0.03 0.17 -0.75 4.58 3.67 1a6qA1 CYS 72 HB2 0.02 0.05 -0.13 -0.04 2.97 2.87 1a6qA1 CYS 72 HB3 -0.35 -0.00 -0.04 -0.04 2.97 2.54 1a6qA1 GLU 73 H -0.33 0.40 -0.57 -0.55 8.60 7.55 1a6qA1 GLU 73 HA -0.28 0.18 0.96 -0.75 4.29 4.40 1a6qA1 GLU 73 HB2 -0.50 0.08 0.03 -0.04 2.09 1.66 1a6qA1 GLU 73 HB3 -0.52 -0.05 0.10 -0.04 1.99 1.48 1a6qA1 GLU 73 HG2 -0.19 -0.01 -0.10 -0.04 2.34 2.01 1a6qA1 GLU 73 HG3 -0.21 0.02 -0.19 -0.04 2.34 1.92 1a6qA1 HIS 74 H -0.31 0.28 -0.01 -0.55 8.41 7.83 1a6qA1 HIS 74 HA -0.15 0.12 0.85 -0.75 4.63 4.70 1a6qA1 HIS 74 HB2 -0.69 0.10 -0.08 -0.04 3.26 2.56 1a6qA1 HIS 74 HB3 0.05 -0.07 0.06 -0.04 3.20 3.20 1a6qA1 HIS 74 HD2 -0.12 -0.07 0.02 -0.04 6.97 6.76 1a6qA1 HIS 74 HE1 -0.16 -0.02 -0.06 -0.04 7.75 7.47 1a6qA1 LEU 75 H -0.12 0.70 0.19 -0.55 8.37 8.59 1a6qA1 LEU 75 HA -0.08 0.09 0.37 -0.75 4.35 3.97 1a6qA1 LEU 75 HB2 -0.08 0.01 0.07 -0.04 1.64 1.59 1a6qA1 LEU 75 HB3 0.11 -0.01 -0.02 -0.04 1.64 1.69 1a6qA1 LEU 75 HG -0.11 -0.03 -0.29 -0.04 1.64 1.17 1a6qA1 LEU 75 HD13 -0.57 0.01 -0.11 -0.04 0.93 0.21 1a6qA1 LEU 75 HD23 0.10 -0.01 -0.20 -0.04 0.89 0.74 1a6qA1 LEU 76 H -0.14 0.14 -0.36 -0.55 8.37 7.47 1a6qA1 LEU 76 HA -0.51 0.07 0.14 -0.75 4.35 3.30 1a6qA1 LEU 76 HB2 -0.32 0.02 -0.08 -0.04 1.64 1.22 1a6qA1 LEU 76 HB3 -0.25 0.05 -0.14 -0.04 1.64 1.26 1a6qA1 LEU 76 HG -1.12 -0.01 -0.15 -0.04 1.64 0.32 1a6qA1 LEU 76 HD13 -0.18 0.02 -0.17 -0.04 0.93 0.55 1a6qA1 LEU 76 HD23 -0.52 -0.00 -0.11 -0.04 0.89 0.22 1a6qA1 ASP 77 H -0.13 0.15 -0.24 -0.55 8.40 7.64 1a6qA1 ASP 77 HA -0.21 0.05 0.35 -0.75 4.63 4.07 1a6qA1 ASP 77 HB2 -0.15 0.02 0.00 -0.04 2.71 2.54 1a6qA1 ASP 77 HB3 -0.12 0.00 0.03 -0.04 2.70 2.58 1a6qA1 HIS 78 H 0.05 0.45 -0.35 -0.55 8.41 8.01 1a6qA1 HIS 78 HA -0.04 0.04 0.28 -0.75 4.63 4.16 1a6qA1 HIS 78 HB2 -0.05 0.13 0.11 -0.04 3.26 3.41 1a6qA1 HIS 78 HB3 -0.00 0.00 0.04 -0.04 3.20 3.20 1a6qA1 HIS 78 HD2 0.09 -0.02 -0.14 -0.04 6.97 6.84 1a6qA1 HIS 78 HE1 0.08 -0.03 -0.06 -0.04 7.75 7.70 1a6qA1 ILE 79 H -0.11 0.33 -0.42 -0.55 8.25 7.50 1a6qA1 ILE 79 HA -0.01 0.09 0.47 -0.75 4.18 3.98 1a6qA1 ILE 79 HB -0.28 0.10 0.11 -0.04 1.89 1.78 1a6qA1 ILE 79 HG12 0.12 -0.03 0.00 -0.04 1.49 1.54 1a6qA1 ILE 79 HG13 -0.05 0.19 -0.06 -0.04 1.21 1.25 1a6qA1 ILE 79 HG23 -0.14 -0.03 -0.31 -0.04 0.93 0.41 1a6qA1 ILE 79 HD13 0.02 -0.04 -0.19 -0.04 0.88 0.62 1a6qA1 THR 80 H -0.41 0.58 0.02 -0.55 8.28 7.92 1a6qA1 THR 80 HA -1.45 0.04 0.32 -0.75 4.39 2.55 1a6qA1 THR 80 HB -0.59 0.01 -0.03 -0.04 4.32 3.67 1a6qA1 THR 80 HG23 -0.78 0.00 -0.07 -0.04 1.22 0.33 1a6qA1 ASN 81 H -0.21 0.59 -0.35 -0.55 8.53 8.01 1a6qA1 ASN 81 HA -0.11 0.16 0.83 -0.75 4.76 4.89 1a6qA1 ASN 81 HB2 -0.17 0.37 0.11 -0.04 2.88 3.15 1a6qA1 ASN 81 HB3 -0.12 -0.08 0.20 -0.04 2.79 2.75 1a6qA1 ASN 81 HD21 -0.12 -0.05 -0.07 -0.04 7.03 6.75 1a6qA1 ASN 81 HD22 -0.16 -0.01 -0.01 -0.04 7.74 7.52 1a6qA1 ASN 82 H -0.01 0.30 -0.29 -0.55 8.53 7.98 1a6qA1 ASN 82 HA -0.00 0.20 0.81 -0.75 4.76 5.01 1a6qA1 ASN 82 HB2 0.03 -0.11 0.12 -0.04 2.88 2.89 1a6qA1 ASN 82 HB3 0.02 0.25 -0.12 -0.04 2.79 2.90 1a6qA1 ASN 82 HD21 0.10 0.22 0.29 -0.04 7.03 7.59 1a6qA1 ASN 82 HD22 0.03 0.40 0.11 -0.04 7.74 8.24 1a6qA1 GLN 83 H 0.01 0.21 0.13 -0.55 8.47 8.28 1a6qA1 GLN 83 HA 0.02 0.08 0.43 -0.75 4.36 4.14 1a6qA1 GLN 83 HB2 0.00 0.02 0.10 -0.04 2.15 2.24 1a6qA1 GLN 83 HB3 0.00 0.05 0.12 -0.04 2.02 2.16 1a6qA1 GLN 83 HG2 0.02 -0.07 0.06 -0.04 2.40 2.37 1a6qA1 GLN 83 HG3 0.01 0.03 -0.20 -0.04 2.39 2.19 1a6qA1 GLN 83 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 1a6qA1 GLN 83 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1a6qA1 ASP 84 H 0.04 0.08 -0.29 -0.55 8.40 7.68 1a6qA1 ASP 84 HA 0.01 0.11 0.47 -0.75 4.63 4.47 1a6qA1 ASP 84 HB2 0.06 0.04 -0.16 -0.04 2.71 2.60 1a6qA1 ASP 84 HB3 0.02 -0.02 -0.19 -0.04 2.70 2.48 1a6qA1 PHE 85 H 0.16 0.09 -0.12 -0.55 8.34 7.91 1a6qA1 PHE 85 HA -0.05 0.25 0.36 -0.75 4.62 4.43 1a6qA1 PHE 85 HB2 -0.05 0.07 0.14 -0.04 3.15 3.26 1a6qA1 PHE 85 HB3 -0.07 0.06 0.08 -0.04 3.06 3.09 1a6qA1 PHE 85 HD2 -0.11 0.04 -0.22 -0.04 7.28 6.95 1a6qA1 PHE 85 HE2 -0.22 -0.02 -0.10 -0.04 7.38 7.00 1a6qA1 PHE 85 HZ -0.42 -0.05 -0.09 -0.04 7.32 6.72 1a6qA1 LYS 86 H 0.13 0.39 -0.14 -0.55 8.42 8.24 1a6qA1 LYS 86 HA 0.06 0.10 0.39 -0.75 4.32 4.12 1a6qA1 LYS 86 HB2 0.03 -0.07 0.12 -0.04 1.87 1.91 1a6qA1 LYS 86 HB3 0.01 -0.09 -0.00 -0.04 1.79 1.67 1a6qA1 LYS 86 HG2 0.07 0.04 0.03 -0.04 1.46 1.56 1a6qA1 LYS 86 HG3 0.07 0.16 0.07 -0.04 1.46 1.72 1a6qA1 LYS 86 HD2 -0.00 -0.08 -0.15 -0.04 1.69 1.42 1a6qA1 LYS 86 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.55 1a6qA1 LYS 86 HE2 -0.03 0.06 -0.00 -0.04 2.99 2.97 1a6qA1 LYS 86 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.91 1a6qA1 GLY 87 H 0.00 0.59 -0.05 -0.55 8.43 8.42 1a6qA1 GLY 87 HA2 -0.01 0.01 0.30 -0.51 4.01 3.79 1a6qA1 GLY 87 HA3 -0.03 -0.01 0.25 -0.51 4.01 3.71 1a6qA1 SER 88 H -0.01 -0.05 -0.39 -0.55 8.46 7.46 1a6qA1 SER 88 HA -0.01 0.04 0.23 -0.75 4.49 4.00 1a6qA1 SER 88 HB2 -0.01 -0.05 0.03 -0.04 3.95 3.88 1a6qA1 SER 88 HB3 -0.01 0.02 0.00 -0.04 3.93 3.91 1a6qA1 ALA 89 H -0.01 0.30 -0.02 -0.55 8.40 8.12 1a6qA1 ALA 89 HA -0.00 0.02 0.50 -0.75 4.34 4.10 1a6qA1 ALA 89 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 1a6qA1 GLY 90 H 0.01 0.08 0.06 -0.55 8.43 8.03 1a6qA1 GLY 90 HA2 0.01 0.13 0.64 -0.51 4.01 4.28 1a6qA1 GLY 90 HA3 0.02 -0.08 0.43 -0.51 4.01 3.87 1a6qA1 ALA 91 H 0.05 0.02 0.13 -0.55 8.40 8.06 1a6qA1 ALA 91 HA 0.03 0.21 0.62 -0.75 4.34 4.45 1a6qA1 ALA 91 HB3 0.18 -0.01 0.07 -0.04 1.41 1.60 1a6qA1 PRO 92 HA -0.13 0.09 0.43 -0.51 4.44 4.32 1a6qA1 PRO 92 HB2 -0.33 -0.12 0.01 -0.04 2.28 1.80 1a6qA1 PRO 92 HB3 -0.62 0.22 0.04 -0.04 2.02 1.61 1a6qA1 PRO 92 HG2 -0.48 -0.03 0.02 -0.04 2.03 1.50 1a6qA1 PRO 92 HG3 -0.26 0.22 0.06 -0.04 2.03 2.01 1a6qA1 PRO 92 HD2 0.01 -0.00 0.16 -0.04 3.68 3.81 1a6qA1 PRO 92 HD3 -0.09 0.16 0.23 -0.04 3.65 3.91 1a6qA1 SER 93 H -0.07 0.15 0.18 -0.55 8.46 8.17 1a6qA1 SER 93 HA 0.03 0.16 0.54 -0.75 4.49 4.46 1a6qA1 SER 93 HB2 -0.00 -0.06 0.17 -0.04 3.95 4.01 1a6qA1 SER 93 HB3 -0.01 0.16 0.14 -0.04 3.93 4.18 1a6qA1 VAL 94 H 0.01 0.19 0.14 -0.55 8.24 8.04 1a6qA1 VAL 94 HA 0.06 0.12 0.31 -0.75 4.13 3.87 1a6qA1 VAL 94 HB -0.00 -0.02 0.14 -0.04 2.12 2.19 1a6qA1 VAL 94 HG13 0.07 0.01 -0.12 -0.04 0.97 0.89 1a6qA1 VAL 94 HG23 -0.11 0.02 0.03 -0.04 0.95 0.86 1a6qA1 GLU 95 H -0.02 0.10 -0.16 -0.55 8.60 7.97 1a6qA1 GLU 95 HA -0.02 0.07 0.37 -0.75 4.29 3.95 1a6qA1 GLU 95 HB2 -0.02 0.01 0.03 -0.04 2.09 2.06 1a6qA1 GLU 95 HB3 -0.02 0.06 -0.00 -0.04 1.99 1.99 1a6qA1 GLU 95 HG2 -0.01 0.08 0.02 -0.04 2.34 2.38 1a6qA1 GLU 95 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 1a6qA1 ASN 96 H -0.08 0.04 -0.34 -0.55 8.53 7.60 1a6qA1 ASN 96 HA -0.09 0.12 0.35 -0.75 4.76 4.39 1a6qA1 ASN 96 HB2 -0.23 0.01 0.09 -0.04 2.88 2.71 1a6qA1 ASN 96 HB3 -0.28 0.37 0.00 -0.04 2.79 2.84 1a6qA1 ASN 96 HD21 -0.04 -0.00 -0.00 -0.04 7.03 6.94 1a6qA1 ASN 96 HD22 -0.06 0.02 -0.00 -0.04 7.74 7.65 1a6qA1 VAL 97 H -0.23 0.52 -0.27 -0.55 8.24 7.71 1a6qA1 VAL 97 HA -0.36 0.07 0.40 -0.75 4.13 3.48 1a6qA1 VAL 97 HB -0.43 0.09 0.07 -0.04 2.12 1.81 1a6qA1 VAL 97 HG13 -0.72 -0.02 -0.17 -0.04 0.97 0.01 1a6qA1 VAL 97 HG23 -0.33 0.03 -0.13 -0.04 0.95 0.48 1a6qA1 LYS 98 H -0.09 0.56 -0.09 -0.55 8.42 8.25 1a6qA1 LYS 98 HA -0.00 0.03 0.38 -0.75 4.32 3.97 1a6qA1 LYS 98 HB2 -0.02 0.01 0.13 -0.04 1.87 1.96 1a6qA1 LYS 98 HB3 -0.01 -0.01 -0.03 -0.04 1.79 1.71 1a6qA1 LYS 98 HG2 0.04 -0.04 -0.10 -0.04 1.46 1.31 1a6qA1 LYS 98 HG3 0.02 0.10 -0.04 -0.04 1.46 1.50 1a6qA1 LYS 98 HD2 0.02 -0.06 -0.11 -0.04 1.69 1.50 1a6qA1 LYS 98 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.63 1a6qA1 LYS 98 HE2 0.01 0.10 -0.24 -0.04 2.99 2.82 1a6qA1 LYS 98 HE3 0.08 -0.11 -0.09 -0.04 2.99 2.83 1a6qA1 ASN 99 H -0.02 0.82 -0.04 -0.55 8.53 8.74 1a6qA1 ASN 99 HA 0.02 0.01 0.44 -0.75 4.76 4.48 1a6qA1 ASN 99 HB2 -0.00 0.15 0.03 -0.04 2.88 3.01 1a6qA1 ASN 99 HB3 0.02 -0.09 -0.03 -0.04 2.79 2.65 1a6qA1 ASN 99 HD21 -0.01 -0.07 -0.05 -0.04 7.03 6.86 1a6qA1 ASN 99 HD22 -0.01 0.02 -0.11 -0.04 7.74 7.59 1a6qA1 GLY 100 H 0.04 0.69 -0.39 -0.55 8.43 8.22 1a6qA1 GLY 100 HA2 0.14 -0.19 0.34 -0.51 4.01 3.78 1a6qA1 GLY 100 HA3 0.29 0.17 0.25 -0.51 4.01 4.21 1a6qA1 ILE 101 H 0.13 0.47 -0.36 -0.55 8.25 7.94 1a6qA1 ILE 101 HA 0.21 0.02 0.42 -0.75 4.18 4.07 1a6qA1 ILE 101 HB 0.10 0.13 0.07 -0.04 1.89 2.14 1a6qA1 ILE 101 HG12 0.20 -0.09 -0.09 -0.04 1.49 1.47 1a6qA1 ILE 101 HG13 0.18 0.20 0.02 -0.04 1.21 1.57 1a6qA1 ILE 101 HG23 0.23 -0.03 -0.23 -0.04 0.93 0.87 1a6qA1 ILE 101 HD13 0.11 -0.04 -0.18 -0.04 0.88 0.73 1a6qA1 ARG 102 H 0.08 0.52 -0.10 -0.55 8.46 8.40 1a6qA1 ARG 102 HA 0.04 0.05 0.43 -0.75 4.34 4.10 1a6qA1 ARG 102 HB2 0.02 0.14 0.17 -0.04 1.90 2.19 1a6qA1 ARG 102 HB3 0.05 0.01 0.09 -0.04 1.80 1.91 1a6qA1 ARG 102 HG2 0.03 -0.06 0.03 -0.04 1.67 1.62 1a6qA1 ARG 102 HG3 -0.02 0.08 0.08 -0.04 1.67 1.76 1a6qA1 ARG 102 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 1a6qA1 ARG 102 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1a6qA1 THR 103 H 0.09 0.67 -0.10 -0.55 8.28 8.40 1a6qA1 THR 103 HA 0.09 -0.03 0.43 -0.75 4.39 4.13 1a6qA1 THR 103 HB 0.08 0.12 0.11 -0.04 4.32 4.59 1a6qA1 THR 103 HG23 0.06 -0.03 -0.05 -0.04 1.22 1.16 1a6qA1 GLY 104 H 0.15 0.47 -0.31 -0.55 8.43 8.20 1a6qA1 GLY 104 HA2 0.12 0.10 0.20 -0.51 4.01 3.92 1a6qA1 GLY 104 HA3 0.11 0.05 0.08 -0.51 4.01 3.74 1a6qA1 PHE 105 H 0.42 0.56 -0.26 -0.55 8.34 8.50 1a6qA1 PHE 105 HA 0.06 -0.05 0.39 -0.75 4.62 4.27 1a6qA1 PHE 105 HB2 0.06 0.13 0.22 -0.04 3.15 3.52 1a6qA1 PHE 105 HB3 0.06 0.21 0.01 -0.04 3.06 3.30 1a6qA1 PHE 105 HD2 0.09 0.25 -0.02 -0.04 7.28 7.55 1a6qA1 PHE 105 HE2 0.15 -0.05 -0.17 -0.04 7.38 7.27 1a6qA1 PHE 105 HZ 0.18 -0.08 -0.28 -0.04 7.32 7.10 1a6qA1 LEU 106 H 0.20 0.59 -0.02 -0.55 8.37 8.59 1a6qA1 LEU 106 HA 0.13 0.02 0.42 -0.75 4.35 4.16 1a6qA1 LEU 106 HB2 0.09 0.04 0.11 -0.04 1.64 1.83 1a6qA1 LEU 106 HB3 0.08 -0.06 0.05 -0.04 1.64 1.67 1a6qA1 LEU 106 HG 0.09 0.21 -0.04 -0.04 1.64 1.86 1a6qA1 LEU 106 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 1a6qA1 LEU 106 HD23 0.10 -0.02 -0.14 -0.04 0.89 0.79 1a6qA1 GLU 107 H 0.10 0.82 -0.16 -0.55 8.60 8.82 1a6qA1 GLU 107 HA 0.07 0.00 0.46 -0.75 4.29 4.07 1a6qA1 GLU 107 HB2 0.14 0.15 0.09 -0.04 2.09 2.43 1a6qA1 GLU 107 HB3 0.14 -0.07 -0.01 -0.04 1.99 2.01 1a6qA1 GLU 107 HG2 0.06 -0.09 0.01 -0.04 2.34 2.28 1a6qA1 GLU 107 HG3 0.08 0.21 0.09 -0.04 2.34 2.68 1a6qA1 ILE 108 H -0.01 0.67 -0.09 -0.55 8.25 8.26 1a6qA1 ILE 108 HA -0.30 0.03 0.51 -0.75 4.18 3.67 1a6qA1 ILE 108 HB -0.48 0.10 0.08 -0.04 1.89 1.56 1a6qA1 ILE 108 HG12 -0.09 -0.08 -0.07 -0.04 1.49 1.21 1a6qA1 ILE 108 HG13 -0.71 0.01 -0.04 -0.04 1.21 0.42 1a6qA1 ILE 108 HG23 -0.14 0.03 -0.05 -0.04 0.93 0.72 1a6qA1 ILE 108 HD13 -0.09 -0.00 -0.26 -0.04 0.88 0.49 1a6qA1 ASP 109 H 0.04 0.53 -0.29 -0.55 8.40 8.14 1a6qA1 ASP 109 HA 0.15 -0.07 0.42 -0.75 4.63 4.39 1a6qA1 ASP 109 HB2 0.13 0.27 0.20 -0.04 2.71 3.26 1a6qA1 ASP 109 HB3 0.15 0.08 0.18 -0.04 2.70 3.07 1a6qA1 GLU 110 H 0.07 0.61 0.02 -0.55 8.60 8.76 1a6qA1 GLU 110 HA -0.05 0.02 0.40 -0.75 4.29 3.91 1a6qA1 GLU 110 HB2 0.04 0.07 0.17 -0.04 2.09 2.32 1a6qA1 GLU 110 HB3 0.03 0.07 0.14 -0.04 1.99 2.19 1a6qA1 GLU 110 HG2 -0.00 -0.00 0.00 -0.04 2.34 2.30 1a6qA1 GLU 110 HG3 -0.03 -0.04 -0.10 -0.04 2.34 2.13 1a6qA1 HIS 111 H 0.10 0.55 -0.32 -0.55 8.41 8.19 1a6qA1 HIS 111 HA -0.07 -0.02 0.40 -0.75 4.63 4.19 1a6qA1 HIS 111 HB2 0.02 0.12 0.15 -0.04 3.26 3.52 1a6qA1 HIS 111 HB3 -0.09 0.07 0.20 -0.04 3.20 3.33 1a6qA1 HIS 111 HD2 -0.10 -0.10 0.12 -0.04 6.97 6.85 1a6qA1 HIS 111 HE1 0.10 -0.01 -0.05 -0.04 7.75 7.75 1a6qA1 MET 112 H -0.09 0.69 -0.13 -0.55 8.47 8.39 1a6qA1 MET 112 HA -0.43 -0.00 0.47 -0.75 4.52 3.81 1a6qA1 MET 112 HB2 0.10 0.14 0.17 -0.04 2.15 2.52 1a6qA1 MET 112 HB3 -0.03 -0.12 -0.01 -0.04 2.03 1.83 1a6qA1 MET 112 HG2 -0.88 -0.06 -0.00 -0.04 2.63 1.65 1a6qA1 MET 112 HG3 -0.32 0.23 0.04 -0.04 2.56 2.47 1a6qA1 MET 112 HE3 0.03 0.02 -0.14 -0.04 2.10 1.97 1a6qA1 ARG 113 H -0.25 0.57 -0.17 -0.55 8.46 8.06 1a6qA1 ARG 113 HA -0.86 -0.04 0.42 -0.75 4.34 3.10 1a6qA1 ARG 113 HB2 -1.38 0.00 0.11 -0.04 1.90 0.59 1a6qA1 ARG 113 HB3 -0.39 0.19 0.21 -0.04 1.80 1.77 1a6qA1 ARG 113 HG2 -0.36 -0.02 -0.17 -0.04 1.67 1.07 1a6qA1 ARG 113 HG3 -0.84 -0.07 0.05 -0.04 1.67 0.77 1a6qA1 ARG 113 HD2 -0.29 -0.00 0.01 -0.04 3.22 2.90 1a6qA1 ARG 113 HD3 -0.18 -0.00 -0.01 -0.04 3.22 2.98 1a6qA1 VAL 114 H -0.14 0.60 -0.07 -0.55 8.24 8.08 1a6qA1 VAL 114 HA -0.13 0.04 0.48 -0.75 4.13 3.77 1a6qA1 VAL 114 HB -0.07 -0.04 0.08 -0.04 2.12 2.04 1a6qA1 VAL 114 HG13 -0.07 0.10 0.04 -0.04 0.97 1.00 1a6qA1 VAL 114 HG23 -0.00 0.06 -0.03 -0.04 0.95 0.94 1a6qA1 MET 115 H -0.09 0.46 -0.20 -0.55 8.47 8.09 1a6qA1 MET 115 HA -0.07 0.02 0.40 -0.75 4.52 4.12 1a6qA1 MET 115 HB2 -0.20 0.10 0.19 -0.04 2.15 2.20 1a6qA1 MET 115 HB3 -0.12 -0.07 0.02 -0.04 2.03 1.82 1a6qA1 MET 115 HG2 -0.00 -0.05 0.04 -0.04 2.63 2.57 1a6qA1 MET 115 HG3 0.03 0.23 0.11 -0.04 2.56 2.89 1a6qA1 MET 115 HE3 0.06 -0.01 -0.02 -0.04 2.10 2.09 1a6qA1 SER 116 H -0.14 0.62 -0.14 -0.55 8.46 8.25 1a6qA1 SER 116 HA -0.06 -0.06 0.37 -0.75 4.49 3.98 1a6qA1 SER 116 HB2 -0.03 -0.02 0.08 -0.04 3.95 3.94 1a6qA1 SER 116 HB3 -0.12 0.13 0.14 -0.04 3.93 4.04 1a6qA1 GLU 117 H -0.14 0.58 -0.09 -0.55 8.60 8.40 1a6qA1 GLU 117 HA -0.10 0.03 0.47 -0.75 4.29 3.95 1a6qA1 GLU 117 HB2 -0.11 -0.01 0.12 -0.04 2.09 2.05 1a6qA1 GLU 117 HB3 -0.12 0.08 0.22 -0.04 1.99 2.12 1a6qA1 GLU 117 HG2 -0.08 -0.02 -0.00 -0.04 2.34 2.20 1a6qA1 GLU 117 HG3 -0.07 -0.04 0.00 -0.04 2.34 2.19 1a6qA1 LYS 118 H -0.13 0.58 -0.17 -0.55 8.42 8.15 1a6qA1 LYS 118 HA -0.18 -0.01 0.39 -0.75 4.32 3.77 1a6qA1 LYS 118 HB2 -0.09 0.25 0.20 -0.04 1.87 2.19 1a6qA1 LYS 118 HB3 -0.09 0.03 0.18 -0.04 1.79 1.87 1a6qA1 LYS 118 HG2 -0.07 -0.03 -0.08 -0.04 1.46 1.25 1a6qA1 LYS 118 HG3 -0.08 -0.04 0.05 -0.04 1.46 1.35 1a6qA1 LYS 118 HD2 -0.04 -0.05 -0.02 -0.04 1.69 1.54 1a6qA1 LYS 118 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 1a6qA1 LYS 118 HE2 -0.06 0.11 -0.03 -0.04 2.99 2.98 1a6qA1 LYS 118 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.87 1a6qA1 LYS 119 H -0.12 0.63 -0.01 -0.55 8.42 8.37 1a6qA1 LYS 119 HA -0.07 0.11 0.66 -0.75 4.32 4.27 1a6qA1 LYS 119 HB2 -0.04 0.02 0.05 -0.04 1.87 1.86 1a6qA1 LYS 119 HB3 -0.00 -0.06 0.13 -0.04 1.79 1.81 1a6qA1 LYS 119 HG2 -0.02 -0.00 -0.01 -0.04 1.46 1.38 1a6qA1 LYS 119 HG3 -0.05 0.04 0.03 -0.04 1.46 1.44 1a6qA1 LYS 119 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 1a6qA1 LYS 119 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.61 1a6qA1 LYS 119 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1a6qA1 LYS 119 HE3 -0.03 0.00 0.00 -0.04 2.99 2.92 1a6qA1 HIS 120 H -0.34 0.31 -0.62 -0.55 8.41 7.21 1a6qA1 HIS 120 HA -0.01 0.06 0.32 -0.75 4.63 4.25 1a6qA1 HIS 120 HB2 -0.01 0.12 0.02 -0.04 3.26 3.35 1a6qA1 HIS 120 HB3 -0.00 -0.07 0.16 -0.04 3.20 3.24 1a6qA1 HIS 120 HD2 -0.01 -0.03 0.04 -0.04 6.97 6.93 1a6qA1 HIS 120 HE1 -0.01 -0.06 0.01 -0.04 7.75 7.65 1a6qA1 GLY 121 H -0.02 0.64 0.04 -0.55 8.43 8.56 1a6qA1 GLY 121 HA2 0.02 -0.04 0.35 -0.51 4.01 3.83 1a6qA1 GLY 121 HA3 0.01 -0.09 0.30 -0.51 4.01 3.73 1a6qA1 ALA 122 H 0.03 0.02 0.23 -0.55 8.40 8.13 1a6qA1 ALA 122 HA 0.04 0.26 0.79 -0.75 4.34 4.67 1a6qA1 ALA 122 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 1a6qA1 ASP 123 H 0.03 -0.04 0.01 -0.55 8.40 7.85 1a6qA1 ASP 123 HA 0.03 0.18 0.61 -0.75 4.63 4.69 1a6qA1 ASP 123 HB2 0.02 -0.01 0.18 -0.04 2.71 2.86 1a6qA1 ASP 123 HB3 0.02 0.01 0.12 -0.04 2.70 2.81 1a6qA1 ARG 124 H 0.03 0.21 0.14 -0.55 8.46 8.30 1a6qA1 ARG 124 HA 0.06 0.14 0.75 -0.75 4.34 4.54 1a6qA1 ARG 124 HB2 0.05 0.05 0.05 -0.04 1.90 2.01 1a6qA1 ARG 124 HB3 0.07 -0.02 0.24 -0.04 1.80 2.04 1a6qA1 ARG 124 HG2 0.06 -0.02 0.02 -0.04 1.67 1.69 1a6qA1 ARG 124 HG3 0.08 -0.10 0.05 -0.04 1.67 1.66 1a6qA1 ARG 124 HD2 0.04 0.06 -0.15 -0.04 3.22 3.14 1a6qA1 ARG 124 HD3 0.05 -0.01 -0.06 -0.04 3.22 3.15 1a6qA1 SER 125 H 0.00 -0.03 -0.10 -0.55 8.46 7.79 1a6qA1 SER 125 HA 0.00 0.30 0.67 -0.75 4.49 4.71 1a6qA1 SER 125 HB2 -0.08 0.17 -0.07 -0.04 3.95 3.93 1a6qA1 SER 125 HB3 -0.02 0.05 -0.04 -0.04 3.93 3.88 1a6qA1 GLY 126 H -0.35 0.62 0.41 -0.55 8.43 8.57 1a6qA1 GLY 126 HA2 -0.26 0.11 0.66 -0.51 4.01 4.01 1a6qA1 GLY 126 HA3 -0.34 0.08 0.27 -0.51 4.01 3.52 1a6qA1 SER 127 H -0.17 0.71 0.27 -0.55 8.46 8.72 1a6qA1 SER 127 HA -0.17 0.24 0.68 -0.75 4.49 4.48 1a6qA1 SER 127 HB2 -0.08 -0.13 -0.29 -0.04 3.95 3.40 1a6qA1 SER 127 HB3 -0.01 0.01 -0.23 -0.04 3.93 3.66 1a6qA1 THR 128 H 0.13 0.24 0.23 -0.55 8.28 8.33 1a6qA1 THR 128 HA 0.18 0.35 0.88 -0.75 4.39 5.04 1a6qA1 THR 128 HB 0.16 -0.01 0.27 -0.04 4.32 4.71 1a6qA1 THR 128 HG23 0.17 0.06 0.18 -0.04 1.22 1.58 1a6qA1 ALA 129 H 0.22 0.55 0.23 -0.55 8.40 8.84 1a6qA1 ALA 129 HA 0.03 0.21 0.61 -0.75 4.34 4.43 1a6qA1 ALA 129 HB3 0.40 0.02 -0.14 -0.04 1.41 1.65 1a6qA1 VAL 130 H -0.07 0.51 0.28 -0.55 8.24 8.41 1a6qA1 VAL 130 HA 0.16 0.40 0.75 -0.75 4.13 4.69 1a6qA1 VAL 130 HB 0.14 -0.06 -0.20 -0.04 2.12 1.97 1a6qA1 VAL 130 HG13 0.13 0.01 -0.11 -0.04 0.97 0.96 1a6qA1 VAL 130 HG23 0.21 -0.01 -0.08 -0.04 0.95 1.03 1a6qA1 GLY 131 H 0.13 0.62 0.37 -0.55 8.43 9.01 1a6qA1 GLY 131 HA2 -0.09 -0.00 0.40 -0.51 4.01 3.81 1a6qA1 GLY 131 HA3 -0.15 0.13 0.63 -0.51 4.01 4.11 1a6qA1 VAL 132 H -0.18 0.59 0.35 -0.55 8.24 8.46 1a6qA1 VAL 132 HA -0.12 0.30 0.90 -0.75 4.13 4.46 1a6qA1 VAL 132 HB -0.08 0.02 -0.23 -0.04 2.12 1.79 1a6qA1 VAL 132 HG13 -0.92 -0.01 -0.22 -0.04 0.97 -0.22 1a6qA1 VAL 132 HG23 -0.04 -0.03 -0.07 -0.04 0.95 0.77 1a6qA1 LEU 133 H 0.25 0.59 0.22 -0.55 8.37 8.89 1a6qA1 LEU 133 HA 0.50 0.22 0.87 -0.75 4.35 5.18 1a6qA1 LEU 133 HB2 0.41 0.02 0.07 -0.04 1.64 2.09 1a6qA1 LEU 133 HB3 0.54 -0.06 0.08 -0.04 1.64 2.16 1a6qA1 LEU 133 HG 0.31 -0.02 -0.07 -0.04 1.64 1.82 1a6qA1 LEU 133 HD13 0.39 -0.00 -0.10 -0.04 0.93 1.18 1a6qA1 LEU 133 HD23 0.55 0.03 -0.02 -0.04 0.89 1.41 1a6qA1 ILE 134 H 0.28 0.57 0.19 -0.55 8.25 8.75 1a6qA1 ILE 134 HA 0.09 0.22 1.18 -0.75 4.18 4.91 1a6qA1 ILE 134 HB 0.18 -0.06 0.11 -0.04 1.89 2.08 1a6qA1 ILE 134 HG12 0.14 -0.01 -0.11 -0.04 1.49 1.46 1a6qA1 ILE 134 HG13 0.16 -0.11 -0.38 -0.04 1.21 0.84 1a6qA1 ILE 134 HG23 0.11 0.03 -0.15 -0.04 0.93 0.88 1a6qA1 ILE 134 HD13 0.09 0.00 -0.15 -0.04 0.88 0.77 1a6qA1 SER 135 H -0.17 0.71 0.36 -0.55 8.46 8.81 1a6qA1 SER 135 HA -1.45 0.19 0.80 -0.75 4.49 3.28 1a6qA1 SER 135 HB2 -1.56 0.06 0.15 -0.04 3.95 2.55 1a6qA1 SER 135 HB3 -0.78 0.04 0.01 -0.04 3.93 3.16 1a6qA1 PRO 136 HA -0.14 0.20 0.46 -0.51 4.44 4.46 1a6qA1 PRO 136 HB2 -0.12 -0.01 0.03 -0.04 2.28 2.14 1a6qA1 PRO 136 HB3 -0.07 0.04 0.13 -0.04 2.02 2.08 1a6qA1 PRO 136 HG2 -0.05 0.01 0.06 -0.04 2.03 2.01 1a6qA1 PRO 136 HG3 -0.09 0.14 0.05 -0.04 2.03 2.08 1a6qA1 PRO 136 HD2 -0.59 0.06 0.17 -0.04 3.68 3.28 1a6qA1 PRO 136 HD3 -1.12 0.11 0.12 -0.04 3.65 2.71 1a6qA1 GLN 137 H -0.29 -0.03 -0.36 -0.55 8.47 7.25 1a6qA1 GLN 137 HA -0.26 0.26 0.98 -0.75 4.36 4.58 1a6qA1 GLN 137 HB2 -0.30 -0.01 -0.02 -0.04 2.15 1.78 1a6qA1 GLN 137 HB3 -0.45 -0.02 0.14 -0.04 2.02 1.65 1a6qA1 GLN 137 HG2 -0.15 0.06 -0.06 -0.04 2.40 2.21 1a6qA1 GLN 137 HG3 -0.14 -0.06 -0.45 -0.04 2.39 1.70 1a6qA1 GLN 137 HE21 0.01 0.01 -0.02 -0.04 6.97 6.92 1a6qA1 GLN 137 HE22 -0.04 -0.02 -0.05 -0.04 7.69 7.54 1a6qA1 HIS 138 H -0.23 0.15 -0.00 -0.55 8.41 7.78 1a6qA1 HIS 138 HA -0.24 0.23 0.90 -0.75 4.63 4.76 1a6qA1 HIS 138 HB2 -0.49 -0.06 -0.06 -0.04 3.26 2.61 1a6qA1 HIS 138 HB3 -0.88 0.03 -0.13 -0.04 3.20 2.17 1a6qA1 HIS 138 HD2 -0.00 -0.03 -0.17 -0.04 6.97 6.72 1a6qA1 HIS 138 HE1 -0.05 0.00 -0.03 -0.04 7.75 7.63 1a6qA1 THR 139 H -0.13 0.79 0.30 -0.55 8.28 8.69 1a6qA1 THR 139 HA 0.01 0.21 0.94 -0.75 4.39 4.80 1a6qA1 THR 139 HB 0.03 -0.02 -0.05 -0.04 4.32 4.24 1a6qA1 THR 139 HG23 0.14 0.00 -0.15 -0.04 1.22 1.16 1a6qA1 TYR 140 H 0.23 0.78 0.23 -0.55 8.29 8.98 1a6qA1 TYR 140 HA 0.11 0.27 1.01 -0.75 4.56 5.19 1a6qA1 TYR 140 HB2 0.18 -0.06 0.18 -0.04 3.06 3.32 1a6qA1 TYR 140 HB3 0.13 0.03 -0.09 -0.04 2.98 3.01 1a6qA1 TYR 140 HD2 0.12 0.12 -0.12 -0.04 7.15 7.23 1a6qA1 TYR 140 HE2 0.03 -0.04 -0.09 -0.04 6.85 6.72 1a6qA1 PHE 141 H 0.31 0.54 0.22 -0.55 8.34 8.87 1a6qA1 PHE 141 HA 0.18 0.16 0.75 -0.75 4.62 4.95 1a6qA1 PHE 141 HB2 -0.06 0.01 0.11 -0.04 3.15 3.17 1a6qA1 PHE 141 HB3 0.31 -0.00 -0.07 -0.04 3.06 3.26 1a6qA1 PHE 141 HD2 0.08 0.03 -0.12 -0.04 7.28 7.23 1a6qA1 PHE 141 HE2 0.17 -0.05 -0.24 -0.04 7.38 7.22 1a6qA1 PHE 141 HZ 0.22 0.06 -0.42 -0.04 7.32 7.13 1a6qA1 ILE 142 H 0.22 0.69 0.36 -0.55 8.25 8.97 1a6qA1 ILE 142 HA 0.18 0.28 0.97 -0.75 4.18 4.85 1a6qA1 ILE 142 HB 0.27 -0.13 -0.05 -0.04 1.89 1.94 1a6qA1 ILE 142 HG12 0.23 0.04 -0.26 -0.04 1.49 1.46 1a6qA1 ILE 142 HG13 0.26 0.06 -0.58 -0.04 1.21 0.91 1a6qA1 ILE 142 HG23 0.30 0.00 -0.28 -0.04 0.93 0.91 1a6qA1 ILE 142 HD13 0.43 -0.01 -0.25 -0.04 0.88 1.00 1a6qA1 ASN 143 H 0.10 0.58 0.28 -0.55 8.53 8.94 1a6qA1 ASN 143 HA 0.17 0.23 0.98 -0.75 4.76 5.39 1a6qA1 ASN 143 HB2 0.16 -0.07 -0.11 -0.04 2.88 2.83 1a6qA1 ASN 143 HB3 0.08 0.01 0.10 -0.04 2.79 2.94 1a6qA1 ASN 143 HD21 -0.13 0.27 0.05 -0.04 7.03 7.18 1a6qA1 ASN 143 HD22 -0.39 0.02 -0.08 -0.04 7.74 7.24 1a6qA1 CYS 144 H 0.20 0.49 0.12 -0.55 8.50 8.75 1a6qA1 CYS 144 HA 0.26 0.18 0.73 -0.75 4.58 5.00 1a6qA1 CYS 144 HB2 -0.09 0.02 -0.30 -0.04 2.97 2.56 1a6qA1 CYS 144 HB3 0.37 -0.08 0.06 -0.04 2.97 3.28 1a6qA1 GLY 145 H 0.74 0.24 0.20 -0.55 8.43 9.07 1a6qA1 GLY 145 HA2 0.19 0.17 0.46 -0.51 4.01 4.33 1a6qA1 GLY 145 HA3 0.18 0.08 1.13 -0.51 4.01 4.89 1a6qA1 ASP 146 H 0.12 0.14 0.23 -0.55 8.40 8.34 1a6qA1 ASP 146 HA 0.04 0.25 1.15 -0.75 4.63 5.31 1a6qA1 ASP 146 HB2 0.06 0.03 0.17 -0.04 2.71 2.93 1a6qA1 ASP 146 HB3 0.06 0.11 -0.01 -0.04 2.70 2.82 1a6qA1 SER 147 H 0.13 0.01 -0.13 -0.55 8.46 7.92 1a6qA1 SER 147 HA 0.26 -0.06 0.70 -0.75 4.49 4.64 1a6qA1 SER 147 HB2 0.15 0.01 -0.13 -0.04 3.95 3.94 1a6qA1 SER 147 HB3 0.19 0.11 -0.00 -0.04 3.93 4.19 1a6qA1 ARG 148 H 0.54 0.70 0.32 -0.55 8.46 9.48 1a6qA1 ARG 148 HA 0.00 0.11 0.66 -0.75 4.34 4.36 1a6qA1 ARG 148 HB2 -0.51 0.10 -0.33 -0.04 1.90 1.11 1a6qA1 ARG 148 HB3 -2.04 -0.04 -0.06 -0.04 1.80 -0.39 1a6qA1 ARG 148 HG2 -0.56 -0.00 -0.08 -0.04 1.67 0.98 1a6qA1 ARG 148 HG3 -0.30 0.12 0.10 -0.04 1.67 1.55 1a6qA1 ARG 148 HD2 -1.75 -0.06 -0.09 -0.04 3.22 1.27 1a6qA1 ARG 148 HD3 -0.56 0.03 -0.00 -0.04 3.22 2.65 1a6qA1 GLY 149 H 0.08 0.16 0.26 -0.55 8.43 8.38 1a6qA1 GLY 149 HA2 0.45 0.44 1.13 -0.51 4.01 5.52 1a6qA1 GLY 149 HA3 0.49 -0.01 0.36 -0.51 4.01 4.34 1a6qA1 LEU 150 H 0.43 0.53 0.40 -0.55 8.37 9.19 1a6qA1 LEU 150 HA -0.01 0.20 0.84 -0.75 4.35 4.63 1a6qA1 LEU 150 HB2 0.07 0.12 0.18 -0.04 1.64 1.97 1a6qA1 LEU 150 HB3 -0.00 -0.03 -0.04 -0.04 1.64 1.52 1a6qA1 LEU 150 HG 0.43 -0.02 0.02 -0.04 1.64 2.03 1a6qA1 LEU 150 HD13 0.23 -0.01 -0.39 -0.04 0.93 0.71 1a6qA1 LEU 150 HD23 0.18 -0.01 -0.06 -0.04 0.89 0.96 1a6qA1 LEU 151 H 0.10 0.59 0.32 -0.55 8.37 8.82 1a6qA1 LEU 151 HA 0.29 0.22 1.03 -0.75 4.35 5.14 1a6qA1 LEU 151 HB2 0.36 -0.02 -0.06 -0.04 1.64 1.88 1a6qA1 LEU 151 HB3 0.19 -0.09 0.15 -0.04 1.64 1.85 1a6qA1 LEU 151 HG 0.28 -0.00 -0.10 -0.04 1.64 1.77 1a6qA1 LEU 151 HD13 0.02 -0.02 -0.18 -0.04 0.93 0.71 1a6qA1 LEU 151 HD23 0.13 0.03 -0.11 -0.04 0.89 0.90 1a6qA1 CYS 152 H -0.11 0.83 0.40 -0.55 8.50 9.07 1a6qA1 CYS 152 HA -0.10 0.26 1.06 -0.75 4.58 5.04 1a6qA1 CYS 152 HB2 -0.45 -0.03 -0.01 -0.04 2.97 2.44 1a6qA1 CYS 152 HB3 -1.40 -0.04 0.24 -0.04 2.97 1.73 1a6qA1 ARG 153 H -0.04 0.68 0.34 -0.55 8.46 8.88 1a6qA1 ARG 153 HA -0.13 0.23 0.98 -0.75 4.34 4.66 1a6qA1 ARG 153 HB2 -0.23 -0.03 -0.15 -0.04 1.90 1.45 1a6qA1 ARG 153 HB3 -0.09 -0.01 0.04 -0.04 1.80 1.70 1a6qA1 ARG 153 HG2 -0.12 0.03 -0.28 -0.04 1.67 1.26 1a6qA1 ARG 153 HG3 -0.18 0.04 -0.30 -0.04 1.67 1.18 1a6qA1 ARG 153 HD2 -0.68 0.02 -0.08 -0.04 3.22 2.44 1a6qA1 ARG 153 HD3 -0.26 -0.03 -0.10 -0.04 3.22 2.79 1a6qA1 ASN 154 H -0.07 0.57 0.24 -0.55 8.53 8.72 1a6qA1 ASN 154 HA -0.03 0.11 0.36 -0.75 4.76 4.45 1a6qA1 ASN 154 HB2 -0.04 -0.06 -0.15 -0.04 2.88 2.59 1a6qA1 ASN 154 HB3 -0.01 0.10 0.08 -0.04 2.79 2.93 1a6qA1 ASN 154 HD21 -0.00 -0.01 0.04 -0.04 7.03 7.02 1a6qA1 ASN 154 HD22 -0.00 0.01 0.20 -0.04 7.74 7.91 1a6qA1 ARG 155 H -0.05 0.07 -0.25 -0.55 8.46 7.69 1a6qA1 ARG 155 HA 0.00 -0.01 0.20 -0.75 4.34 3.78 1a6qA1 ARG 155 HB2 0.01 0.26 0.12 -0.04 1.90 2.25 1a6qA1 ARG 155 HB3 0.03 -0.04 0.16 -0.04 1.80 1.91 1a6qA1 ARG 155 HG2 0.04 0.01 -0.04 -0.04 1.67 1.64 1a6qA1 ARG 155 HG3 0.01 -0.11 -0.34 -0.04 1.67 1.19 1a6qA1 ARG 155 HD2 0.02 0.00 -0.06 -0.04 3.22 3.14 1a6qA1 ARG 155 HD3 0.01 0.04 -0.11 -0.04 3.22 3.13 1a6qA1 LYS 156 H -0.03 0.33 -0.41 -0.55 8.42 7.76 1a6qA1 LYS 156 HA 0.01 0.14 0.81 -0.75 4.32 4.53 1a6qA1 LYS 156 HB2 0.02 0.12 -0.07 -0.04 1.87 1.91 1a6qA1 LYS 156 HB3 0.02 -0.05 -0.00 -0.04 1.79 1.71 1a6qA1 LYS 156 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.34 1a6qA1 LYS 156 HG3 0.01 0.13 -0.48 -0.04 1.46 1.07 1a6qA1 LYS 156 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 1a6qA1 LYS 156 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 1a6qA1 LYS 156 HE2 0.01 0.15 0.01 -0.04 2.99 3.12 1a6qA1 LYS 156 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 1a6qA1 VAL 157 H 0.01 0.17 0.08 -0.55 8.24 7.95 1a6qA1 VAL 157 HA 0.03 0.12 0.67 -0.75 4.13 4.19 1a6qA1 VAL 157 HB 0.00 0.00 0.14 -0.04 2.12 2.23 1a6qA1 VAL 157 HG13 0.02 0.00 -0.18 -0.04 0.97 0.77 1a6qA1 VAL 157 HG23 0.02 -0.03 -0.15 -0.04 0.95 0.74 1a6qA1 HIS 158 H 0.12 0.47 0.43 -0.55 8.41 8.88 1a6qA1 HIS 158 HA -0.00 0.08 0.47 -0.75 4.63 4.42 1a6qA1 HIS 158 HB2 -0.03 -0.04 0.08 -0.04 3.26 3.24 1a6qA1 HIS 158 HB3 0.01 0.00 0.03 -0.04 3.20 3.19 1a6qA1 HIS 158 HD2 -0.00 -0.03 -0.20 -0.04 6.97 6.69 1a6qA1 HIS 158 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.66 1a6qA1 PHE 159 H 0.11 0.29 0.14 -0.55 8.34 8.33 1a6qA1 PHE 159 HA -0.24 0.17 0.56 -0.75 4.62 4.35 1a6qA1 PHE 159 HB2 -0.21 0.16 -0.09 -0.04 3.15 2.96 1a6qA1 PHE 159 HB3 -0.21 -0.11 -0.08 -0.04 3.06 2.62 1a6qA1 PHE 159 HD2 -0.84 -0.03 -0.17 -0.04 7.28 6.20 1a6qA1 PHE 159 HE2 -0.79 -0.03 -0.14 -0.04 7.38 6.37 1a6qA1 PHE 159 HZ -0.10 -0.03 -0.16 -0.04 7.32 6.98 1a6qA1 PHE 160 H -1.57 0.39 0.19 -0.55 8.34 6.79 1a6qA1 PHE 160 HA -0.61 0.22 0.76 -0.75 4.62 4.24 1a6qA1 PHE 160 HB2 -0.45 0.04 0.16 -0.04 3.15 2.86 1a6qA1 PHE 160 HB3 -0.35 -0.03 -0.06 -0.04 3.06 2.58 1a6qA1 PHE 160 HD2 -0.37 0.15 -0.15 -0.04 7.28 6.87 1a6qA1 PHE 160 HE2 -0.23 0.00 -0.04 -0.04 7.38 7.07 1a6qA1 PHE 160 HZ -0.19 0.00 -0.02 -0.04 7.32 7.07 1a6qA1 THR 161 H -0.24 0.44 0.32 -0.55 8.28 8.25 1a6qA1 THR 161 HA -0.41 0.09 0.58 -0.75 4.39 3.90 1a6qA1 THR 161 HB -0.00 0.09 0.01 -0.04 4.32 4.37 1a6qA1 THR 161 HG23 0.34 0.03 -0.05 -0.04 1.22 1.50 1a6qA1 GLN 162 H -0.21 0.15 0.15 -0.55 8.47 8.01 1a6qA1 GLN 162 HA -0.12 0.10 0.80 -0.75 4.36 4.39 1a6qA1 GLN 162 HB2 -0.18 -0.04 0.18 -0.04 2.15 2.07 1a6qA1 GLN 162 HB3 -0.13 0.06 0.02 -0.04 2.02 1.92 1a6qA1 GLN 162 HG2 -0.41 0.03 -0.04 -0.04 2.40 1.94 1a6qA1 GLN 162 HG3 -0.18 -0.01 0.03 -0.04 2.39 2.19 1a6qA1 GLN 162 HE21 -0.03 -0.00 0.03 -0.04 6.97 6.93 1a6qA1 GLN 162 HE22 -0.06 -0.02 0.01 -0.04 7.69 7.59 1a6qA1 ASP 163 H -0.09 0.13 0.14 -0.55 8.40 8.03 1a6qA1 ASP 163 HA -0.14 0.20 0.51 -0.75 4.63 4.44 1a6qA1 ASP 163 HB2 -0.04 -0.05 0.06 -0.04 2.71 2.64 1a6qA1 ASP 163 HB3 -0.02 -0.01 -0.00 -0.04 2.70 2.63 1a6qA1 HIS 164 H -0.04 0.54 0.19 -0.55 8.41 8.56 1a6qA1 HIS 164 HA 0.01 0.13 0.66 -0.75 4.63 4.67 1a6qA1 HIS 164 HB2 0.02 -0.14 0.31 -0.04 3.26 3.41 1a6qA1 HIS 164 HB3 0.01 -0.02 0.06 -0.04 3.20 3.21 1a6qA1 HIS 164 HD2 0.01 -0.01 -0.03 -0.04 6.97 6.89 1a6qA1 HIS 164 HE1 0.00 0.26 0.03 -0.04 7.75 8.00 1a6qA1 LYS 165 H 0.06 0.28 0.18 -0.55 8.42 8.39 1a6qA1 LYS 165 HA 0.03 0.29 0.84 -0.75 4.32 4.74 1a6qA1 LYS 165 HB2 0.02 -0.06 0.06 -0.04 1.87 1.84 1a6qA1 LYS 165 HB3 0.01 0.06 0.06 -0.04 1.79 1.88 1a6qA1 LYS 165 HG2 0.01 0.01 -0.23 -0.04 1.46 1.21 1a6qA1 LYS 165 HG3 0.01 0.02 -0.03 -0.04 1.46 1.41 1a6qA1 LYS 165 HD2 0.03 0.06 -0.16 -0.04 1.69 1.58 1a6qA1 LYS 165 HD3 0.02 -0.05 -0.08 -0.04 1.68 1.53 1a6qA1 LYS 165 HE2 0.01 -0.05 0.03 -0.04 2.99 2.94 1a6qA1 LYS 165 HE3 0.01 0.05 0.13 -0.04 2.99 3.14 1a6qA1 PRO 166 HA 0.01 0.08 0.26 -0.51 4.44 4.28 1a6qA1 PRO 166 HB2 -0.00 0.02 -0.31 -0.04 2.28 1.95 1a6qA1 PRO 166 HB3 -0.00 0.02 -0.18 -0.04 2.02 1.82 1a6qA1 PRO 166 HG2 -0.03 0.21 -0.05 -0.04 2.03 2.12 1a6qA1 PRO 166 HG3 -0.03 0.01 -0.52 -0.04 2.03 1.45 1a6qA1 PRO 166 HD2 -0.00 0.25 0.16 -0.04 3.68 4.05 1a6qA1 PRO 166 HD3 0.00 0.20 0.06 -0.04 3.65 3.88 1a6qA1 SER 167 H 0.01 0.14 -0.27 -0.55 8.46 7.79 1a6qA1 SER 167 HA 0.01 0.12 0.36 -0.75 4.49 4.22 1a6qA1 SER 167 HB2 0.01 -0.01 0.07 -0.04 3.95 3.97 1a6qA1 SER 167 HB3 0.01 0.14 0.03 -0.04 3.93 4.07 1a6qA1 ASN 168 H 0.02 0.40 -0.53 -0.55 8.53 7.87 1a6qA1 ASN 168 HA 0.01 0.09 0.50 -0.75 4.76 4.62 1a6qA1 ASN 168 HB2 0.04 0.09 0.17 -0.04 2.88 3.14 1a6qA1 ASN 168 HB3 0.03 -0.08 0.06 -0.04 2.79 2.77 1a6qA1 ASN 168 HD21 0.01 0.27 0.19 -0.04 7.03 7.46 1a6qA1 ASN 168 HD22 0.06 -0.03 0.14 -0.04 7.74 7.86 1a6qA1 PRO 169 HA 0.01 0.11 0.38 -0.51 4.44 4.43 1a6qA1 PRO 169 HB2 0.01 -0.08 0.15 -0.04 2.28 2.31 1a6qA1 PRO 169 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1a6qA1 PRO 169 HG2 0.00 0.03 0.12 -0.04 2.03 2.15 1a6qA1 PRO 169 HG3 0.00 0.10 0.15 -0.04 2.03 2.24 1a6qA1 PRO 169 HD2 0.01 0.05 0.23 -0.04 3.68 3.92 1a6qA1 PRO 169 HD3 0.01 0.23 0.32 -0.04 3.65 4.17 1a6qA1 LEU 170 H 0.02 0.11 -0.11 -0.55 8.37 7.84 1a6qA1 LEU 170 HA 0.01 0.10 0.47 -0.75 4.35 4.17 1a6qA1 LEU 170 HB2 0.02 -0.01 0.04 -0.04 1.64 1.66 1a6qA1 LEU 170 HB3 0.01 0.06 0.02 -0.04 1.64 1.69 1a6qA1 LEU 170 HG 0.01 -0.06 0.05 -0.04 1.64 1.60 1a6qA1 LEU 170 HD13 0.02 0.01 0.00 -0.04 0.93 0.93 1a6qA1 LEU 170 HD23 0.01 0.02 -0.02 -0.04 0.89 0.85 1a6qA1 GLU 171 H 0.02 0.15 -0.21 -0.55 8.60 8.01 1a6qA1 GLU 171 HA 0.00 0.07 0.40 -0.75 4.29 4.01 1a6qA1 GLU 171 HB2 0.02 0.26 0.10 -0.04 2.09 2.43 1a6qA1 GLU 171 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 1a6qA1 GLU 171 HG2 0.05 -0.13 0.03 -0.04 2.34 2.25 1a6qA1 GLU 171 HG3 0.07 0.01 -0.05 -0.04 2.34 2.33 1a6qA1 LYS 172 H 0.01 0.63 -0.13 -0.55 8.42 8.38 1a6qA1 LYS 172 HA 0.01 -0.02 0.33 -0.75 4.32 3.89 1a6qA1 LYS 172 HB2 0.01 0.11 -0.07 -0.04 1.87 1.88 1a6qA1 LYS 172 HB3 0.01 0.11 0.02 -0.04 1.79 1.88 1a6qA1 LYS 172 HG2 0.01 -0.03 -0.16 -0.04 1.46 1.24 1a6qA1 LYS 172 HG3 0.01 -0.09 -0.04 -0.04 1.46 1.30 1a6qA1 LYS 172 HD2 0.01 0.02 -0.04 -0.04 1.69 1.63 1a6qA1 LYS 172 HD3 0.01 0.00 -0.06 -0.04 1.68 1.59 1a6qA1 LYS 172 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1a6qA1 LYS 172 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1a6qA1 GLU 173 H 0.01 0.43 -0.25 -0.55 8.60 8.24 1a6qA1 GLU 173 HA 0.01 -0.02 0.32 -0.75 4.29 3.84 1a6qA1 GLU 173 HB2 0.01 0.13 0.24 -0.04 2.09 2.43 1a6qA1 GLU 173 HB3 0.01 0.08 0.09 -0.04 1.99 2.13 1a6qA1 GLU 173 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.28 1a6qA1 GLU 173 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1a6qA1 ARG 174 H 0.01 0.53 -0.15 -0.55 8.46 8.29 1a6qA1 ARG 174 HA 0.01 -0.02 0.36 -0.75 4.34 3.94 1a6qA1 ARG 174 HB2 0.00 -0.02 0.14 -0.04 1.90 1.98 1a6qA1 ARG 174 HB3 0.00 0.11 0.14 -0.04 1.80 2.01 1a6qA1 ARG 174 HG2 0.01 0.03 -0.16 -0.04 1.67 1.51 1a6qA1 ARG 174 HG3 0.00 -0.06 0.02 -0.04 1.67 1.60 1a6qA1 ARG 174 HD2 0.01 0.29 -0.24 -0.04 3.22 3.23 1a6qA1 ARG 174 HD3 0.01 -0.14 -0.35 -0.04 3.22 2.70 1a6qA1 ILE 175 H 0.01 0.71 -0.08 -0.55 8.25 8.34 1a6qA1 ILE 175 HA 0.03 0.04 0.32 -0.75 4.18 3.82 1a6qA1 ILE 175 HB 0.02 0.08 0.08 -0.04 1.89 2.02 1a6qA1 ILE 175 HG12 0.03 0.12 0.14 -0.04 1.49 1.73 1a6qA1 ILE 175 HG13 0.01 0.19 0.14 -0.04 1.21 1.51 1a6qA1 ILE 175 HG23 0.03 -0.05 -0.33 -0.04 0.93 0.54 1a6qA1 ILE 175 HD13 0.01 -0.06 -0.13 -0.04 0.88 0.66 1a6qA1 GLN 176 H 0.01 0.70 -0.21 -0.55 8.47 8.43 1a6qA1 GLN 176 HA 0.01 0.29 0.35 -0.75 4.36 4.26 1a6qA1 GLN 176 HB2 0.01 0.11 0.12 -0.04 2.15 2.34 1a6qA1 GLN 176 HB3 0.01 -0.07 -0.02 -0.04 2.02 1.90 1a6qA1 GLN 176 HG2 0.01 0.01 0.04 -0.04 2.40 2.42 1a6qA1 GLN 176 HG3 0.01 -0.02 -0.03 -0.04 2.39 2.31 1a6qA1 GLN 176 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.87 1a6qA1 GLN 176 HE22 0.01 -0.08 0.01 -0.04 7.69 7.58 1a6qA1 ASN 177 H 0.01 0.61 -0.09 -0.55 8.53 8.51 1a6qA1 ASN 177 HA 0.01 0.00 0.54 -0.75 4.76 4.56 1a6qA1 ASN 177 HB2 0.01 0.12 0.15 -0.04 2.88 3.13 1a6qA1 ASN 177 HB3 0.01 -0.08 0.11 -0.04 2.79 2.79 1a6qA1 ASN 177 HD21 0.01 -0.10 -0.01 -0.04 7.03 6.88 1a6qA1 ASN 177 HD22 0.01 -0.04 -0.05 -0.04 7.74 7.63 1a6qA1 ALA 178 H 0.02 0.40 -0.49 -0.55 8.40 7.79 1a6qA1 ALA 178 HA 0.01 0.09 0.60 -0.75 4.34 4.29 1a6qA1 ALA 178 HB3 0.02 0.01 -0.02 -0.04 1.41 1.39 1a6qA1 GLY 179 H 0.01 0.37 -0.67 -0.55 8.43 7.60 1a6qA1 GLY 179 HA2 0.01 0.00 0.31 -0.51 4.01 3.82 1a6qA1 GLY 179 HA3 0.00 0.03 0.54 -0.51 4.01 4.07 1a6qA1 GLY 180 H 0.02 0.50 -0.17 -0.55 8.43 8.23 1a6qA1 GLY 180 HA2 0.02 0.08 0.62 -0.51 4.01 4.22 1a6qA1 GLY 180 HA3 0.03 -0.05 0.28 -0.51 4.01 3.76 1a6qA1 SER 181 H 0.03 0.17 0.21 -0.55 8.46 8.33 1a6qA1 SER 181 HA 0.02 0.19 0.59 -0.75 4.49 4.53 1a6qA1 SER 181 HB2 0.01 0.00 -0.05 -0.04 3.95 3.88 1a6qA1 SER 181 HB3 0.01 0.16 -0.12 -0.04 3.93 3.93 1a6qA1 VAL 182 H 0.01 0.28 0.04 -0.55 8.24 8.02 1a6qA1 VAL 182 HA 0.02 0.15 0.64 -0.75 4.13 4.19 1a6qA1 VAL 182 HB 0.01 0.01 0.03 -0.04 2.12 2.13 1a6qA1 VAL 182 HG13 0.01 -0.01 -0.55 -0.04 0.97 0.38 1a6qA1 VAL 182 HG23 0.01 0.04 -0.27 -0.04 0.95 0.70 1a6qA1 MET 183 H 0.02 0.60 0.09 -0.55 8.47 8.63 1a6qA1 MET 183 HA 0.01 0.15 0.81 -0.75 4.52 4.73 1a6qA1 MET 183 HB2 0.01 -0.07 0.15 -0.04 2.15 2.20 1a6qA1 MET 183 HB3 0.01 0.05 0.00 -0.04 2.03 2.05 1a6qA1 MET 183 HG2 0.01 0.07 -0.12 -0.04 2.63 2.54 1a6qA1 MET 183 HG3 0.02 -0.10 -0.35 -0.04 2.56 2.08 1a6qA1 MET 183 HE3 0.01 0.00 -0.09 -0.04 2.10 1.98 1a6qA1 ILE 184 H 0.01 0.26 0.01 -0.55 8.25 7.98 1a6qA1 ILE 184 HA 0.00 0.06 0.32 -0.75 4.18 3.81 1a6qA1 ILE 184 HB 0.00 0.09 0.32 -0.04 1.89 2.26 1a6qA1 ILE 184 HG12 0.00 -0.06 -0.34 -0.04 1.49 1.05 1a6qA1 ILE 184 HG13 0.00 0.05 -0.05 -0.04 1.21 1.17 1a6qA1 ILE 184 HG23 0.00 0.01 0.00 -0.04 0.93 0.91 1a6qA1 ILE 184 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 1a6qA1 GLN 185 H 0.00 0.24 0.18 -0.55 8.47 8.35 1a6qA1 GLN 185 HA 0.00 0.16 0.79 -0.75 4.36 4.56 1a6qA1 GLN 185 HB2 0.00 -0.00 0.01 -0.04 2.15 2.12 1a6qA1 GLN 185 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1a6qA1 GLN 185 HG2 0.00 0.02 -0.00 -0.04 2.40 2.38 1a6qA1 GLN 185 HG3 0.00 -0.07 0.05 -0.04 2.39 2.33 1a6qA1 GLN 185 HE21 0.00 -0.00 -0.12 -0.04 6.97 6.81 1a6qA1 GLN 185 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.59 1a6qA1 ARG 186 H 0.00 0.42 -0.18 -0.55 8.46 8.15 1a6qA1 ARG 186 HA -0.01 0.42 1.03 -0.75 4.34 5.02 1a6qA1 ARG 186 HB2 0.00 -0.01 -0.26 -0.04 1.90 1.59 1a6qA1 ARG 186 HB3 -0.00 -0.07 -0.64 -0.04 1.80 1.04 1a6qA1 ARG 186 HG2 -0.02 0.04 -0.63 -0.04 1.67 1.01 1a6qA1 ARG 186 HG3 -0.01 -0.18 -0.50 -0.04 1.67 0.94 1a6qA1 ARG 186 HD2 -0.00 0.06 -0.23 -0.04 3.22 3.00 1a6qA1 ARG 186 HD3 -0.01 0.23 -0.40 -0.04 3.22 3.00 1a6qA1 VAL 187 H -0.02 0.72 0.23 -0.55 8.24 8.62 1a6qA1 VAL 187 HA 0.04 0.15 0.52 -0.75 4.13 4.08 1a6qA1 VAL 187 HB -0.02 -0.17 0.23 -0.04 2.12 2.12 1a6qA1 VAL 187 HG13 0.17 0.02 -0.04 -0.04 0.97 1.07 1a6qA1 VAL 187 HG23 -0.05 0.07 0.02 -0.04 0.95 0.94 1a6qA1 ASN 188 H 0.05 0.91 0.51 -0.55 8.53 9.45 1a6qA1 ASN 188 HA 0.04 0.03 0.34 -0.75 4.76 4.41 1a6qA1 ASN 188 HB2 0.11 0.07 -0.12 -0.04 2.88 2.91 1a6qA1 ASN 188 HB3 0.03 0.03 0.20 -0.04 2.79 3.01 1a6qA1 ASN 188 HD21 0.02 0.07 -0.00 -0.04 7.03 7.07 1a6qA1 ASN 188 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 1a6qA1 GLY 189 H 0.03 0.39 -0.45 -0.55 8.43 7.86 1a6qA1 GLY 189 HA2 0.02 0.02 0.25 -0.51 4.01 3.79 1a6qA1 GLY 189 HA3 0.02 0.09 0.40 -0.51 4.01 4.01 1a6qA1 SER 190 H 0.06 0.48 -0.51 -0.55 8.46 7.94 1a6qA1 SER 190 HA 0.02 0.23 1.05 -0.75 4.49 5.04 1a6qA1 SER 190 HB2 0.19 -0.02 0.05 -0.04 3.95 4.12 1a6qA1 SER 190 HB3 0.08 -0.06 -0.03 -0.04 3.93 3.88 1a6qA1 LEU 191 H 0.01 0.35 0.15 -0.55 8.37 8.33 1a6qA1 LEU 191 HA -0.15 0.09 0.74 -0.75 4.35 4.28 1a6qA1 LEU 191 HB2 -0.39 0.06 0.17 -0.04 1.64 1.44 1a6qA1 LEU 191 HB3 -0.27 0.11 0.07 -0.04 1.64 1.50 1a6qA1 LEU 191 HG -0.38 -0.09 0.01 -0.04 1.64 1.15 1a6qA1 LEU 191 HD13 -0.20 0.01 -0.07 -0.04 0.93 0.63 1a6qA1 LEU 191 HD23 -0.93 0.03 -0.06 -0.04 0.89 -0.11 1a6qA1 ALA 192 H -0.13 0.14 0.19 -0.55 8.40 8.05 1a6qA1 ALA 192 HA -0.04 0.29 0.67 -0.75 4.34 4.51 1a6qA1 ALA 192 HB3 -0.04 0.00 0.09 -0.04 1.41 1.42 1a6qA1 VAL 193 H -0.13 0.09 -0.17 -0.55 8.24 7.48 1a6qA1 VAL 193 HA 0.00 0.30 1.05 -0.75 4.13 4.73 1a6qA1 VAL 193 HB 0.04 0.04 0.13 -0.04 2.12 2.29 1a6qA1 VAL 193 HG13 0.02 -0.03 -0.04 -0.04 0.97 0.89 1a6qA1 VAL 193 HG23 -0.07 -0.02 -0.15 -0.04 0.95 0.67 1a6qA1 SER 194 H 0.03 0.36 0.04 -0.55 8.46 8.35 1a6qA1 SER 194 HA -0.05 0.24 0.79 -0.75 4.49 4.72 1a6qA1 SER 194 HB2 -0.02 0.10 0.03 -0.04 3.95 4.02 1a6qA1 SER 194 HB3 0.00 -0.06 -0.24 -0.04 3.93 3.60 1a6qA1 ARG 195 H 0.02 0.07 0.03 -0.55 8.46 8.02 1a6qA1 ARG 195 HA -0.04 0.23 0.98 -0.75 4.34 4.76 1a6qA1 ARG 195 HB2 -0.11 -0.25 0.06 -0.04 1.90 1.56 1a6qA1 ARG 195 HB3 -0.11 0.18 0.00 -0.04 1.80 1.83 1a6qA1 ARG 195 HG2 -0.17 0.10 -0.06 -0.04 1.67 1.50 1a6qA1 ARG 195 HG3 -0.34 -0.18 -0.25 -0.04 1.67 0.86 1a6qA1 ARG 195 HD2 -1.23 -0.12 0.05 -0.04 3.22 1.87 1a6qA1 ARG 195 HD3 -0.31 0.26 0.01 -0.04 3.22 3.14 1a6qA1 ALA 196 H 0.03 0.67 0.06 -0.55 8.40 8.61 1a6qA1 ALA 196 HA 0.13 0.06 0.41 -0.75 4.34 4.19 1a6qA1 ALA 196 HB3 0.11 0.01 -0.21 -0.04 1.41 1.27 1a6qA1 LEU 197 H 0.06 0.59 0.28 -0.55 8.37 8.76 1a6qA1 LEU 197 HA 0.01 0.18 0.74 -0.75 4.35 4.53 1a6qA1 LEU 197 HB2 0.01 -0.06 0.01 -0.04 1.64 1.55 1a6qA1 LEU 197 HB3 0.00 -0.02 0.03 -0.04 1.64 1.61 1a6qA1 LEU 197 HG 0.21 0.01 -0.20 -0.04 1.64 1.61 1a6qA1 LEU 197 HD13 0.03 -0.00 -0.14 -0.04 0.93 0.78 1a6qA1 LEU 197 HD23 0.09 -0.01 0.01 -0.04 0.89 0.93 1a6qA1 GLY 198 H -0.33 0.15 0.09 -0.55 8.43 7.80 1a6qA1 GLY 198 HA2 -1.25 0.02 0.28 -0.51 4.01 2.54 1a6qA1 GLY 198 HA3 -0.39 0.07 0.64 -0.51 4.01 3.82 1a6qA1 ASP 199 H -0.28 0.64 0.18 -0.55 8.40 8.39 1a6qA1 ASP 199 HA 0.00 0.08 0.19 -0.75 4.63 4.14 1a6qA1 ASP 199 HB2 -0.08 0.24 -0.24 -0.04 2.71 2.59 1a6qA1 ASP 199 HB3 0.01 -0.06 0.07 -0.04 2.70 2.68 1a6qA1 PHE 200 H -0.28 0.11 -0.20 -0.55 8.34 7.41 1a6qA1 PHE 200 HA 0.06 0.17 0.21 -0.75 4.62 4.31 1a6qA1 PHE 200 HB2 0.02 0.02 -0.00 -0.04 3.15 3.15 1a6qA1 PHE 200 HB3 0.02 0.08 0.02 -0.04 3.06 3.14 1a6qA1 PHE 200 HD2 0.01 0.07 -0.05 -0.04 7.28 7.26 1a6qA1 PHE 200 HE2 -0.03 -0.00 -0.11 -0.04 7.38 7.20 1a6qA1 PHE 200 HZ -0.05 0.06 0.07 -0.04 7.32 7.36 1a6qA1 ASP 201 H 0.15 0.07 -0.42 -0.55 8.40 7.65 1a6qA1 ASP 201 HA 0.04 0.14 0.45 -0.75 4.63 4.51 1a6qA1 ASP 201 HB2 0.03 -0.02 -0.03 -0.04 2.71 2.65 1a6qA1 ASP 201 HB3 -0.12 0.04 -0.01 -0.04 2.70 2.57 1a6qA1 TYR 202 H 0.26 0.51 -0.23 -0.55 8.29 8.27 1a6qA1 TYR 202 HA 0.00 0.16 0.73 -0.75 4.56 4.70 1a6qA1 TYR 202 HB2 -0.00 0.27 0.09 -0.04 3.06 3.37 1a6qA1 TYR 202 HB3 0.00 -0.13 0.14 -0.04 2.98 2.96 1a6qA1 TYR 202 HD2 0.00 -0.03 -0.04 -0.04 7.15 7.04 1a6qA1 TYR 202 HE2 -0.00 0.00 -0.07 -0.04 6.85 6.74 1a6qA1 LYS 203 H 0.13 0.31 -0.62 -0.55 8.42 7.69 1a6qA1 LYS 203 HA 0.08 0.11 0.90 -0.75 4.32 4.66 1a6qA1 LYS 203 HB2 0.25 -0.01 0.10 -0.04 1.87 2.17 1a6qA1 LYS 203 HB3 0.15 -0.01 0.20 -0.04 1.79 2.09 1a6qA1 LYS 203 HG2 0.10 0.21 -0.00 -0.04 1.46 1.72 1a6qA1 LYS 203 HG3 0.12 -0.05 -0.35 -0.04 1.46 1.14 1a6qA1 LYS 203 HD2 0.17 -0.10 -0.15 -0.04 1.69 1.57 1a6qA1 LYS 203 HD3 0.17 -0.06 0.01 -0.04 1.68 1.75 1a6qA1 LYS 203 HE2 0.05 0.05 -0.19 -0.04 2.99 2.86 1a6qA1 LYS 203 HE3 -0.00 -0.05 -0.25 -0.04 2.99 2.65 1a6qA1 CYS 204 H -0.01 0.15 -0.28 -0.55 8.50 7.81 1a6qA1 CYS 204 HA -0.03 0.23 0.86 -0.75 4.58 4.89 1a6qA1 CYS 204 HB2 -0.09 0.06 0.01 -0.04 2.97 2.91 1a6qA1 CYS 204 HB3 -0.13 -0.04 0.16 -0.04 2.97 2.92 1a6qA1 VAL 205 H -0.04 0.05 -0.13 -0.55 8.24 7.57 1a6qA1 VAL 205 HA -0.17 0.05 0.51 -0.75 4.13 3.77 1a6qA1 VAL 205 HB -0.01 -0.05 0.09 -0.04 2.12 2.11 1a6qA1 VAL 205 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 1a6qA1 VAL 205 HG23 -0.02 -0.01 0.10 -0.04 0.95 0.98 1a6qA1 HIS 206 H -0.24 0.13 0.24 -0.55 8.41 8.00 1a6qA1 HIS 206 HA 0.01 0.04 0.53 -0.75 4.63 4.46 1a6qA1 HIS 206 HB2 0.01 -0.00 0.13 -0.04 3.26 3.36 1a6qA1 HIS 206 HB3 0.01 -0.04 0.07 -0.04 3.20 3.19 1a6qA1 HIS 206 HD2 0.00 -0.03 0.07 -0.04 6.97 6.96 1a6qA1 HIS 206 HE1 0.00 -0.04 0.02 -0.04 7.75 7.69 1a6qA1 GLY 207 H 0.10 0.12 0.15 -0.55 8.43 8.26 1a6qA1 GLY 207 HA2 0.04 -0.05 0.30 -0.51 4.01 3.79 1a6qA1 GLY 207 HA3 0.05 0.16 0.63 -0.51 4.01 4.34 1a6qA1 LYS 208 H 0.05 0.32 -0.16 -0.55 8.42 8.08 1a6qA1 LYS 208 HA 0.03 0.10 0.86 -0.75 4.32 4.56 1a6qA1 LYS 208 HB2 0.02 0.06 -0.15 -0.04 1.87 1.75 1a6qA1 LYS 208 HB3 0.02 -0.01 -0.26 -0.04 1.79 1.50 1a6qA1 LYS 208 HG2 0.02 -0.02 -0.41 -0.04 1.46 1.00 1a6qA1 LYS 208 HG3 0.02 0.14 -0.08 -0.04 1.46 1.49 1a6qA1 LYS 208 HD2 0.02 -0.10 0.04 -0.04 1.69 1.61 1a6qA1 LYS 208 HD3 0.02 0.11 0.15 -0.04 1.68 1.91 1a6qA1 LYS 208 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 1a6qA1 LYS 208 HE3 0.01 0.08 -0.12 -0.04 2.99 2.92 1a6qA1 GLY 209 H 0.02 0.11 0.05 -0.55 8.43 8.06 1a6qA1 GLY 209 HA2 0.03 0.14 0.44 -0.51 4.01 4.11 1a6qA1 GLY 209 HA3 0.03 -0.02 0.30 -0.51 4.01 3.81 1a6qA1 PRO 210 HA 0.06 0.17 0.44 -0.51 4.44 4.60 1a6qA1 PRO 210 HB2 0.05 -0.01 0.05 -0.04 2.28 2.32 1a6qA1 PRO 210 HB3 0.06 0.06 0.12 -0.04 2.02 2.22 1a6qA1 PRO 210 HG2 0.04 0.03 0.09 -0.04 2.03 2.14 1a6qA1 PRO 210 HG3 0.04 0.10 0.10 -0.04 2.03 2.23 1a6qA1 PRO 210 HD2 0.03 0.05 0.19 -0.04 3.68 3.90 1a6qA1 PRO 210 HD3 0.03 0.14 0.22 -0.04 3.65 4.00 1a6qA1 THR 211 H 0.03 0.07 -0.25 -0.55 8.28 7.58 1a6qA1 THR 211 HA 0.02 0.20 0.79 -0.75 4.39 4.64 1a6qA1 THR 211 HB 0.00 0.03 0.17 -0.04 4.32 4.48 1a6qA1 THR 211 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.14 1a6qA1 GLU 212 H 0.03 0.48 -0.60 -0.55 8.60 7.96 1a6qA1 GLU 212 HA 0.01 0.20 0.78 -0.75 4.29 4.53 1a6qA1 GLU 212 HB2 0.02 -0.08 0.01 -0.04 2.09 1.99 1a6qA1 GLU 212 HB3 0.02 0.08 0.12 -0.04 1.99 2.17 1a6qA1 GLU 212 HG2 0.01 0.12 -0.17 -0.04 2.34 2.26 1a6qA1 GLU 212 HG3 0.02 -0.21 -0.40 -0.04 2.34 1.70 1a6qA1 GLN 213 H 0.03 0.08 -0.22 -0.55 8.47 7.82 1a6qA1 GLN 213 HA 0.03 0.08 0.50 -0.75 4.36 4.21 1a6qA1 GLN 213 HB2 0.05 0.26 0.06 -0.04 2.15 2.48 1a6qA1 GLN 213 HB3 0.06 -0.02 0.35 -0.04 2.02 2.36 1a6qA1 GLN 213 HG2 0.04 0.04 0.02 -0.04 2.40 2.46 1a6qA1 GLN 213 HG3 0.07 -0.01 0.10 -0.04 2.39 2.50 1a6qA1 GLN 213 HE21 0.03 0.24 -0.11 -0.04 6.97 7.08 1a6qA1 GLN 213 HE22 0.04 0.28 -0.48 -0.04 7.69 7.48 1a6qA1 LEU 214 H 0.07 0.24 0.24 -0.55 8.37 8.37 1a6qA1 LEU 214 HA 0.06 0.03 0.40 -0.75 4.35 4.09 1a6qA1 LEU 214 HB2 0.25 0.07 0.26 -0.04 1.64 2.19 1a6qA1 LEU 214 HB3 0.21 -0.11 0.07 -0.04 1.64 1.77 1a6qA1 LEU 214 HG 0.05 0.01 0.14 -0.04 1.64 1.80 1a6qA1 LEU 214 HD13 0.03 -0.03 0.04 -0.04 0.93 0.94 1a6qA1 LEU 214 HD23 0.05 0.01 -0.03 -0.04 0.89 0.88 1a6qA1 VAL 215 H 0.09 0.27 -0.06 -0.55 8.24 8.00 1a6qA1 VAL 215 HA -0.03 0.32 0.82 -0.75 4.13 4.49 1a6qA1 VAL 215 HB 0.01 -0.01 -0.06 -0.04 2.12 2.03 1a6qA1 VAL 215 HG13 -0.04 -0.02 -0.44 -0.04 0.97 0.42 1a6qA1 VAL 215 HG23 -0.27 -0.02 -0.15 -0.04 0.95 0.47 1a6qA1 SER 216 H -0.03 0.59 0.35 -0.55 8.46 8.82 1a6qA1 SER 216 HA 0.02 0.33 1.06 -0.75 4.49 5.14 1a6qA1 SER 216 HB2 -0.02 0.13 -0.09 -0.04 3.95 3.92 1a6qA1 SER 216 HB3 -0.07 -0.01 0.11 -0.04 3.93 3.92 1a6qA1 PRO 217 HA 0.11 0.13 0.43 -0.51 4.44 4.60 1a6qA1 PRO 217 HB2 0.17 -0.03 -0.03 -0.04 2.28 2.35 1a6qA1 PRO 217 HB3 0.11 0.05 0.07 -0.04 2.02 2.21 1a6qA1 PRO 217 HG2 0.09 -0.04 -0.16 -0.04 2.03 1.87 1a6qA1 PRO 217 HG3 0.10 0.02 0.03 -0.04 2.03 2.14 1a6qA1 PRO 217 HD2 0.04 0.08 0.22 -0.04 3.68 3.97 1a6qA1 PRO 217 HD3 0.06 0.30 0.24 -0.04 3.65 4.21 1a6qA1 GLU 218 H -0.01 0.05 -0.35 -0.55 8.60 7.74 1a6qA1 GLU 218 HA -0.03 0.11 0.51 -0.75 4.29 4.13 1a6qA1 GLU 218 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.05 1a6qA1 GLU 218 HB3 -0.07 0.00 0.05 -0.04 1.99 1.93 1a6qA1 GLU 218 HG2 -0.05 0.17 -0.07 -0.04 2.34 2.35 1a6qA1 GLU 218 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.29 1a6qA1 PRO 219 HA -0.17 0.27 0.72 -0.51 4.44 4.75 1a6qA1 PRO 219 HB2 -0.50 -0.05 -0.14 -0.04 2.28 1.55 1a6qA1 PRO 219 HB3 -1.65 0.01 -0.10 -0.04 2.02 0.24 1a6qA1 PRO 219 HG2 -0.23 -0.03 -0.10 -0.04 2.03 1.63 1a6qA1 PRO 219 HG3 -0.56 0.08 -0.14 -0.04 2.03 1.36 1a6qA1 PRO 219 HD2 -0.11 0.01 0.25 -0.04 3.68 3.79 1a6qA1 PRO 219 HD3 -0.23 0.31 0.29 -0.04 3.65 3.97 1a6qA1 GLU 220 H 0.04 0.64 0.39 -0.55 8.60 9.12 1a6qA1 GLU 220 HA -0.04 0.15 0.86 -0.75 4.29 4.50 1a6qA1 GLU 220 HB2 0.20 0.06 0.08 -0.04 2.09 2.39 1a6qA1 GLU 220 HB3 0.12 -0.09 0.14 -0.04 1.99 2.11 1a6qA1 GLU 220 HG2 -0.09 -0.01 -0.10 -0.04 2.34 2.10 1a6qA1 GLU 220 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 1a6qA1 VAL 221 H -0.18 0.23 0.14 -0.55 8.24 7.89 1a6qA1 VAL 221 HA 0.05 0.44 1.07 -0.75 4.13 4.93 1a6qA1 VAL 221 HB -0.03 -0.03 0.04 -0.04 2.12 2.05 1a6qA1 VAL 221 HG13 0.12 0.00 -0.24 -0.04 0.97 0.81 1a6qA1 VAL 221 HG23 0.02 0.00 -0.26 -0.04 0.95 0.67 1a6qA1 HIS 222 H 0.16 0.53 0.22 -0.55 8.41 8.78 1a6qA1 HIS 222 HA 0.02 0.13 0.95 -0.75 4.63 4.98 1a6qA1 HIS 222 HB2 -0.25 -0.07 0.06 -0.04 3.26 2.96 1a6qA1 HIS 222 HB3 -0.28 0.07 -0.05 -0.04 3.20 2.89 1a6qA1 HIS 222 HD2 0.30 -0.02 -0.23 -0.04 6.97 6.97 1a6qA1 HIS 222 HE1 0.04 0.01 -0.02 -0.04 7.75 7.72 1a6qA1 ASP 223 H 0.07 0.18 0.13 -0.55 8.40 8.23 1a6qA1 ASP 223 HA -0.13 0.13 0.73 -0.75 4.63 4.60 1a6qA1 ASP 223 HB2 0.15 0.00 0.02 -0.04 2.71 2.84 1a6qA1 ASP 223 HB3 0.01 0.00 0.15 -0.04 2.70 2.82 1a6qA1 ILE 224 H -0.15 0.64 0.30 -0.55 8.25 8.49 1a6qA1 ILE 224 HA -0.04 0.14 0.88 -0.75 4.18 4.41 1a6qA1 ILE 224 HB -0.01 -0.02 0.13 -0.04 1.89 1.95 1a6qA1 ILE 224 HG12 -0.22 0.07 -0.14 -0.04 1.49 1.16 1a6qA1 ILE 224 HG13 -0.27 -0.02 -0.43 -0.04 1.21 0.46 1a6qA1 ILE 224 HG23 0.02 0.04 -0.11 -0.04 0.93 0.83 1a6qA1 ILE 224 HD13 -0.59 -0.02 -0.12 -0.04 0.88 0.11 1a6qA1 GLU 225 H 0.02 0.14 0.11 -0.55 8.60 8.32 1a6qA1 GLU 225 HA -0.08 0.15 0.72 -0.75 4.29 4.33 1a6qA1 GLU 225 HB2 -0.04 -0.04 0.13 -0.04 2.09 2.11 1a6qA1 GLU 225 HB3 -0.12 0.12 0.09 -0.04 1.99 2.04 1a6qA1 GLU 225 HG2 0.24 0.02 0.06 -0.04 2.34 2.61 1a6qA1 GLU 225 HG3 0.11 -0.05 0.05 -0.04 2.34 2.40 1a6qA1 ARG 226 H -0.29 0.51 0.10 -0.55 8.46 8.23 1a6qA1 ARG 226 HA -0.24 0.04 0.35 -0.75 4.34 3.73 1a6qA1 ARG 226 HB2 -0.23 0.05 -0.07 -0.04 1.90 1.61 1a6qA1 ARG 226 HB3 -0.25 -0.02 -0.10 -0.04 1.80 1.38 1a6qA1 ARG 226 HG2 -0.19 -0.02 -0.22 -0.04 1.67 1.20 1a6qA1 ARG 226 HG3 -0.19 -0.10 -0.46 -0.04 1.67 0.88 1a6qA1 ARG 226 HD2 -0.05 0.06 -0.29 -0.04 3.22 2.90 1a6qA1 ARG 226 HD3 -0.15 0.04 -0.47 -0.04 3.22 2.60 1a6qA1 SER 227 H -0.31 0.21 0.01 -0.55 8.46 7.82 1a6qA1 SER 227 HA -0.15 0.16 0.75 -0.75 4.49 4.50 1a6qA1 SER 227 HB2 -0.16 0.17 -0.03 -0.04 3.95 3.90 1a6qA1 SER 227 HB3 -0.23 0.03 0.08 -0.04 3.93 3.76 1a6qA1 GLU 228 H -0.12 0.23 0.06 -0.55 8.60 8.23 1a6qA1 GLU 228 HA -0.11 0.11 0.39 -0.75 4.29 3.93 1a6qA1 GLU 228 HB2 -0.06 0.06 0.11 -0.04 2.09 2.17 1a6qA1 GLU 228 HB3 -0.07 -0.05 0.16 -0.04 1.99 2.00 1a6qA1 GLU 228 HG2 -0.03 -0.00 -0.02 -0.04 2.34 2.24 1a6qA1 GLU 228 HG3 -0.03 0.04 -0.38 -0.04 2.34 1.92 1a6qA1 GLU 229 H -0.08 0.00 -0.16 -0.55 8.60 7.82 1a6qA1 GLU 229 HA -0.04 0.17 0.45 -0.75 4.29 4.12 1a6qA1 GLU 229 HB2 -0.06 -0.07 0.05 -0.04 2.09 1.98 1a6qA1 GLU 229 HB3 -0.04 0.06 -0.02 -0.04 1.99 1.95 1a6qA1 GLU 229 HG2 -0.04 -0.06 0.03 -0.04 2.34 2.23 1a6qA1 GLU 229 HG3 -0.03 0.03 0.01 -0.04 2.34 2.31 1a6qA1 ASP 230 H -0.11 -0.04 -0.22 -0.55 8.40 7.48 1a6qA1 ASP 230 HA -0.07 0.31 1.01 -0.75 4.63 5.13 1a6qA1 ASP 230 HB2 -0.13 -0.02 0.03 -0.04 2.71 2.54 1a6qA1 ASP 230 HB3 -0.11 -0.09 0.00 -0.04 2.70 2.46 1a6qA1 ASP 231 H -0.21 0.66 0.09 -0.55 8.40 8.39 1a6qA1 ASP 231 HA -0.22 -0.02 0.56 -0.75 4.63 4.20 1a6qA1 ASP 231 HB2 -0.60 0.13 0.10 -0.04 2.71 2.29 1a6qA1 ASP 231 HB3 -1.13 0.00 -0.10 -0.04 2.70 1.43 1a6qA1 GLN 232 H -0.07 0.41 0.40 -0.55 8.47 8.67 1a6qA1 GLN 232 HA 0.14 0.22 0.66 -0.75 4.36 4.63 1a6qA1 GLN 232 HB2 -0.29 -0.03 0.15 -0.04 2.15 1.94 1a6qA1 GLN 232 HB3 0.12 -0.01 0.06 -0.04 2.02 2.15 1a6qA1 GLN 232 HG2 0.02 0.32 -0.27 -0.04 2.40 2.43 1a6qA1 GLN 232 HG3 -0.07 -0.08 0.03 -0.04 2.39 2.23 1a6qA1 GLN 232 HE21 0.05 -0.08 -0.02 -0.04 6.97 6.89 1a6qA1 GLN 232 HE22 0.05 0.56 0.05 -0.04 7.69 8.31 1a6qA1 PHE 233 H -0.27 0.31 0.38 -0.55 8.34 8.21 1a6qA1 PHE 233 HA 0.12 0.25 0.75 -0.75 4.62 4.98 1a6qA1 PHE 233 HB2 0.01 0.03 0.05 -0.04 3.15 3.20 1a6qA1 PHE 233 HB3 0.03 0.10 0.01 -0.04 3.06 3.16 1a6qA1 PHE 233 HD2 0.06 0.04 -0.31 -0.04 7.28 7.03 1a6qA1 PHE 233 HE2 0.06 -0.00 -0.09 -0.04 7.38 7.31 1a6qA1 PHE 233 HZ 0.04 0.11 -0.05 -0.04 7.32 7.39 1a6qA1 ILE 234 H 0.17 0.66 0.42 -0.55 8.25 8.96 1a6qA1 ILE 234 HA 0.31 0.27 1.10 -0.75 4.18 5.11 1a6qA1 ILE 234 HB -0.03 -0.02 0.12 -0.04 1.89 1.91 1a6qA1 ILE 234 HG12 0.41 0.00 -0.04 -0.04 1.49 1.82 1a6qA1 ILE 234 HG13 0.38 -0.02 -0.26 -0.04 1.21 1.26 1a6qA1 ILE 234 HG23 0.13 -0.00 -0.19 -0.04 0.93 0.82 1a6qA1 ILE 234 HD13 0.10 -0.01 -0.14 -0.04 0.88 0.80 1a6qA1 ILE 235 H 0.34 0.51 0.35 -0.55 8.25 8.91 1a6qA1 ILE 235 HA 0.14 0.35 1.09 -0.75 4.18 5.00 1a6qA1 ILE 235 HB 0.42 -0.08 0.12 -0.04 1.89 2.31 1a6qA1 ILE 235 HG12 0.14 0.07 -0.08 -0.04 1.49 1.58 1a6qA1 ILE 235 HG13 0.45 -0.06 -0.39 -0.04 1.21 1.17 1a6qA1 ILE 235 HG23 0.09 -0.00 -0.20 -0.04 0.93 0.78 1a6qA1 ILE 235 HD13 0.25 0.00 -0.18 -0.04 0.88 0.91 1a6qA1 LEU 236 H 0.09 0.58 0.34 -0.55 8.37 8.83 1a6qA1 LEU 236 HA 0.31 0.20 0.98 -0.75 4.35 5.09 1a6qA1 LEU 236 HB2 0.03 -0.04 0.07 -0.04 1.64 1.66 1a6qA1 LEU 236 HB3 0.09 -0.00 -0.08 -0.04 1.64 1.61 1a6qA1 LEU 236 HG 0.02 -0.01 -0.27 -0.04 1.64 1.35 1a6qA1 LEU 236 HD13 -0.05 0.01 -0.24 -0.04 0.93 0.61 1a6qA1 LEU 236 HD23 0.12 0.02 -0.20 -0.04 0.89 0.79 1a6qA1 ALA 237 H 0.46 0.66 0.35 -0.55 8.40 9.32 1a6qA1 ALA 237 HA -0.01 0.27 0.78 -0.75 4.34 4.63 1a6qA1 ALA 237 HB3 -0.54 -0.01 0.06 -0.04 1.41 0.88 1a6qA1 CYS 238 H -0.01 0.31 0.33 -0.55 8.50 8.58 1a6qA1 CYS 238 HA 0.19 0.08 0.70 -0.75 4.58 4.79 1a6qA1 CYS 238 HB2 0.10 0.02 0.15 -0.04 2.97 3.20 1a6qA1 CYS 238 HB3 0.08 0.06 0.08 -0.04 2.97 3.15 1a6qA1 ASP 239 H 0.19 0.19 0.15 -0.55 8.40 8.38 1a6qA1 ASP 239 HA 0.35 0.06 0.39 -0.75 4.63 4.67 1a6qA1 ASP 239 HB2 0.14 0.06 0.10 -0.04 2.71 2.97 1a6qA1 ASP 239 HB3 0.17 0.23 0.14 -0.04 2.70 3.19 1a6qA1 GLY 240 H 0.06 -0.00 -0.56 -0.55 8.43 7.37 1a6qA1 GLY 240 HA2 0.05 0.06 0.40 -0.51 4.01 4.01 1a6qA1 GLY 240 HA3 0.03 0.23 0.21 -0.51 4.01 3.97 1a6qA1 ILE 241 H -0.12 0.45 -0.15 -0.55 8.25 7.87 1a6qA1 ILE 241 HA -0.17 0.16 0.57 -0.75 4.18 3.99 1a6qA1 ILE 241 HB -0.74 0.03 0.12 -0.04 1.89 1.26 1a6qA1 ILE 241 HG12 -0.19 -0.17 0.01 -0.04 1.49 1.10 1a6qA1 ILE 241 HG13 -0.30 0.04 -0.05 -0.04 1.21 0.86 1a6qA1 ILE 241 HG23 -0.70 0.02 -0.21 -0.04 0.93 0.00 1a6qA1 ILE 241 HD13 -0.16 0.03 -0.20 -0.04 0.88 0.51 1a6qA1 TRP 242 H -0.26 0.18 -0.01 -0.55 7.97 7.33 1a6qA1 TRP 242 HA -0.01 0.24 0.33 -0.75 4.62 4.43 1a6qA1 TRP 242 HB2 0.01 -0.03 0.01 -0.04 3.23 3.18 1a6qA1 TRP 242 HB3 -0.01 0.02 -0.01 -0.04 3.23 3.19 1a6qA1 TRP 242 HD1 0.03 -0.08 -0.33 -0.04 7.22 6.80 1a6qA1 TRP 242 HE1 0.06 0.25 0.25 -0.04 10.20 10.72 1a6qA1 TRP 242 HE3 -0.02 0.25 -0.08 -0.04 7.59 7.70 1a6qA1 TRP 242 HZ2 0.08 0.09 -0.23 -0.04 7.44 7.34 1a6qA1 TRP 242 HZ3 -0.00 -0.01 -0.24 -0.04 7.13 6.85 1a6qA1 TRP 242 HH2 0.07 -0.03 -0.14 -0.04 7.19 7.04 1a6qA1 ASP 243 H 0.13 0.54 -0.37 -0.55 8.40 8.15 1a6qA1 ASP 243 HA 0.10 -0.03 0.31 -0.75 4.63 4.26 1a6qA1 ASP 243 HB2 0.06 0.06 0.02 -0.04 2.71 2.80 1a6qA1 ASP 243 HB3 0.05 -0.01 -0.05 -0.04 2.70 2.65 1a6qA1 VAL 244 H 0.03 0.37 -0.45 -0.55 8.24 7.65 1a6qA1 VAL 244 HA 0.02 0.23 0.99 -0.75 4.13 4.61 1a6qA1 VAL 244 HB 0.01 -0.07 -0.24 -0.04 2.12 1.78 1a6qA1 VAL 244 HG13 -0.04 0.05 -0.04 -0.04 0.97 0.90 1a6qA1 VAL 244 HG23 -0.01 -0.00 -0.04 -0.04 0.95 0.86 1a6qA1 MET 245 H 0.07 0.30 -0.06 -0.55 8.47 8.22 1a6qA1 MET 245 HA 0.02 0.11 0.78 -0.75 4.52 4.67 1a6qA1 MET 245 HB2 -0.05 0.01 -0.06 -0.04 2.15 2.00 1a6qA1 MET 245 HB3 0.02 -0.09 -0.13 -0.04 2.03 1.78 1a6qA1 MET 245 HG2 -0.07 0.09 -0.07 -0.04 2.63 2.54 1a6qA1 MET 245 HG3 -0.08 0.04 -0.41 -0.04 2.56 2.06 1a6qA1 MET 245 HE3 -0.13 -0.00 -0.37 -0.04 2.10 1.56 1a6qA1 GLY 246 H 0.05 0.11 0.07 -0.55 8.43 8.12 1a6qA1 GLY 246 HA2 0.09 0.23 0.47 -0.51 4.01 4.28 1a6qA1 GLY 246 HA3 0.02 -0.00 0.33 -0.51 4.01 3.85 1a6qA1 ASN 247 H -0.11 0.20 0.14 -0.55 8.53 8.21 1a6qA1 ASN 247 HA 0.16 0.13 0.34 -0.75 4.76 4.63 1a6qA1 ASN 247 HB2 -0.31 -0.04 0.16 -0.04 2.88 2.65 1a6qA1 ASN 247 HB3 -0.22 0.04 -0.05 -0.04 2.79 2.52 1a6qA1 ASN 247 HD21 -1.96 0.08 -0.01 -0.04 7.03 5.10 1a6qA1 ASN 247 HD22 -1.46 0.01 -0.00 -0.04 7.74 6.25 1a6qA1 GLU 248 H -0.04 0.14 -0.01 -0.55 8.60 8.14 1a6qA1 GLU 248 HA 0.05 0.11 0.49 -0.75 4.29 4.19 1a6qA1 GLU 248 HB2 -0.02 0.02 0.10 -0.04 2.09 2.14 1a6qA1 GLU 248 HB3 0.00 0.03 0.01 -0.04 1.99 2.00 1a6qA1 GLU 248 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 1a6qA1 GLU 248 HG3 0.03 0.02 -0.03 -0.04 2.34 2.32 1a6qA1 GLU 249 H 0.05 0.03 -0.36 -0.55 8.60 7.77 1a6qA1 GLU 249 HA 0.06 0.08 0.31 -0.75 4.29 3.99 1a6qA1 GLU 249 HB2 0.06 -0.01 0.04 -0.04 2.09 2.14 1a6qA1 GLU 249 HB3 0.03 0.10 -0.12 -0.04 1.99 1.96 1a6qA1 GLU 249 HG2 0.02 0.01 0.05 -0.04 2.34 2.38 1a6qA1 GLU 249 HG3 0.02 -0.07 0.03 -0.04 2.34 2.27 1a6qA1 LEU 250 H 0.15 0.60 -0.24 -0.55 8.37 8.34 1a6qA1 LEU 250 HA 0.17 0.06 0.33 -0.75 4.35 4.15 1a6qA1 LEU 250 HB2 0.12 0.11 -0.09 -0.04 1.64 1.74 1a6qA1 LEU 250 HB3 0.30 0.03 -0.01 -0.04 1.64 1.92 1a6qA1 LEU 250 HG 0.09 -0.04 -0.24 -0.04 1.64 1.40 1a6qA1 LEU 250 HD13 0.06 -0.00 -0.07 -0.04 0.93 0.88 1a6qA1 LEU 250 HD23 -0.45 -0.00 -0.17 -0.04 0.89 0.23 1a6qA1 CYS 251 H 0.20 0.53 -0.21 -0.55 8.50 8.47 1a6qA1 CYS 251 HA 0.37 -0.01 0.27 -0.75 4.58 4.45 1a6qA1 CYS 251 HB2 0.18 0.14 0.08 -0.04 2.97 3.33 1a6qA1 CYS 251 HB3 0.14 0.04 0.11 -0.04 2.97 3.21 1a6qA1 ASP 252 H 0.14 0.70 -0.21 -0.55 8.40 8.49 1a6qA1 ASP 252 HA 0.12 -0.01 0.31 -0.75 4.63 4.30 1a6qA1 ASP 252 HB2 0.11 0.08 0.07 -0.04 2.71 2.93 1a6qA1 ASP 252 HB3 0.09 -0.05 -0.10 -0.04 2.70 2.59 1a6qA1 PHE 253 H 0.24 0.54 -0.31 -0.55 8.34 8.25 1a6qA1 PHE 253 HA 0.01 0.12 0.52 -0.75 4.62 4.51 1a6qA1 PHE 253 HB2 0.01 0.03 0.16 -0.04 3.15 3.30 1a6qA1 PHE 253 HB3 -0.00 0.03 0.15 -0.04 3.06 3.20 1a6qA1 PHE 253 HD2 -0.03 0.04 -0.06 -0.04 7.28 7.19 1a6qA1 PHE 253 HE2 -0.03 -0.01 -0.19 -0.04 7.38 7.12 1a6qA1 PHE 253 HZ -0.02 0.05 -0.10 -0.04 7.32 7.21 1a6qA1 VAL 254 H 0.06 0.77 -0.03 -0.55 8.24 8.49 1a6qA1 VAL 254 HA -0.41 -0.01 0.38 -0.75 4.13 3.34 1a6qA1 VAL 254 HB -0.10 0.13 0.08 -0.04 2.12 2.18 1a6qA1 VAL 254 HG13 -0.73 -0.02 -0.20 -0.04 0.97 -0.02 1a6qA1 VAL 254 HG23 -0.09 -0.01 -0.07 -0.04 0.95 0.74 1a6qA1 ARG 255 H 0.03 0.56 -0.23 -0.55 8.46 8.27 1a6qA1 ARG 255 HA -0.02 0.00 0.37 -0.75 4.34 3.94 1a6qA1 ARG 255 HB2 0.22 0.03 0.08 -0.04 1.90 2.19 1a6qA1 ARG 255 HB3 0.07 0.17 0.15 -0.04 1.80 2.15 1a6qA1 ARG 255 HG2 0.05 -0.01 -0.14 -0.04 1.67 1.53 1a6qA1 ARG 255 HG3 0.13 -0.04 0.03 -0.04 1.67 1.75 1a6qA1 ARG 255 HD2 0.07 0.02 -0.00 -0.04 3.22 3.26 1a6qA1 ARG 255 HD3 0.07 -0.03 -0.01 -0.04 3.22 3.22 1a6qA1 SER 256 H -0.05 0.55 -0.15 -0.55 8.46 8.26 1a6qA1 SER 256 HA -0.04 -0.03 0.32 -0.75 4.49 3.98 1a6qA1 SER 256 HB2 -0.02 -0.06 0.09 -0.04 3.95 3.91 1a6qA1 SER 256 HB3 0.01 0.07 0.19 -0.04 3.93 4.15 1a6qA1 ARG 257 H -0.34 0.45 -0.29 -0.55 8.46 7.74 1a6qA1 ARG 257 HA -0.19 0.04 0.45 -0.75 4.34 3.89 1a6qA1 ARG 257 HB2 -0.37 0.07 0.06 -0.04 1.90 1.61 1a6qA1 ARG 257 HB3 -0.26 -0.10 0.02 -0.04 1.80 1.41 1a6qA1 ARG 257 HG2 -1.12 0.39 0.01 -0.04 1.67 0.91 1a6qA1 ARG 257 HG3 -0.90 -0.06 -0.08 -0.04 1.67 0.59 1a6qA1 ARG 257 HD2 -0.37 -0.01 -0.06 -0.04 3.22 2.74 1a6qA1 ARG 257 HD3 -0.21 -0.05 -0.03 -0.04 3.22 2.89 1a6qA1 LEU 258 H -0.19 0.62 -0.12 -0.55 8.37 8.13 1a6qA1 LEU 258 HA -0.12 0.17 0.53 -0.75 4.35 4.18 1a6qA1 LEU 258 HB2 -0.12 0.08 0.14 -0.04 1.64 1.70 1a6qA1 LEU 258 HB3 -0.08 0.10 -0.08 -0.04 1.64 1.54 1a6qA1 LEU 258 HG -0.30 0.05 -0.02 -0.04 1.64 1.33 1a6qA1 LEU 258 HD13 -0.42 -0.03 -0.11 -0.04 0.93 0.33 1a6qA1 LEU 258 HD23 -0.15 0.00 -0.05 -0.04 0.89 0.65 1a6qA1 GLU 259 H -0.07 0.51 -0.23 -0.55 8.60 8.26 1a6qA1 GLU 259 HA -0.02 0.30 0.23 -0.75 4.29 4.03 1a6qA1 GLU 259 HB2 -0.03 0.19 0.05 -0.04 2.09 2.25 1a6qA1 GLU 259 HB3 -0.02 -0.19 0.11 -0.04 1.99 1.86 1a6qA1 GLU 259 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.30 1a6qA1 GLU 259 HG3 -0.01 0.18 -0.03 -0.04 2.34 2.44 1a6qA1 VAL 260 H -0.07 0.22 -0.91 -0.55 8.24 6.93 1a6qA1 VAL 260 HA -0.03 0.06 0.87 -0.75 4.13 4.27 1a6qA1 VAL 260 HB -0.07 0.12 0.10 -0.04 2.12 2.23 1a6qA1 VAL 260 HG13 -0.03 -0.04 -0.09 -0.04 0.97 0.77 1a6qA1 VAL 260 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.65 1a6qA1 THR 261 H -0.07 0.54 0.13 -0.55 8.28 8.33 1a6qA1 THR 261 HA -0.04 0.15 0.85 -0.75 4.39 4.59 1a6qA1 THR 261 HB -0.07 0.03 -0.10 -0.04 4.32 4.14 1a6qA1 THR 261 HG23 -0.04 -0.18 0.12 -0.04 1.22 1.07 1a6qA1 ASP 262 H -0.04 0.11 0.13 -0.55 8.40 8.06 1a6qA1 ASP 262 HA -0.06 0.30 0.78 -0.75 4.63 4.90 1a6qA1 ASP 262 HB2 -0.04 0.03 0.14 -0.04 2.71 2.80 1a6qA1 ASP 262 HB3 -0.03 0.06 -0.01 -0.04 2.70 2.67 1a6qA1 ASP 263 H -0.06 0.10 -0.09 -0.55 8.40 7.81 1a6qA1 ASP 263 HA -0.06 0.13 0.59 -0.75 4.63 4.53 1a6qA1 ASP 263 HB2 -0.04 0.09 0.12 -0.04 2.71 2.83 1a6qA1 ASP 263 HB3 -0.05 0.02 0.19 -0.04 2.70 2.82 1a6qA1 LEU 264 H -0.08 0.35 0.15 -0.55 8.37 8.25 1a6qA1 LEU 264 HA -0.09 0.12 0.31 -0.75 4.35 3.93 1a6qA1 LEU 264 HB2 -0.09 0.05 -0.11 -0.04 1.64 1.44 1a6qA1 LEU 264 HB3 -0.08 0.00 0.01 -0.04 1.64 1.53 1a6qA1 LEU 264 HG -0.08 0.14 0.03 -0.04 1.64 1.69 1a6qA1 LEU 264 HD13 -0.07 0.02 -0.18 -0.04 0.93 0.65 1a6qA1 LEU 264 HD23 -0.09 -0.01 -0.19 -0.04 0.89 0.56 1a6qA1 GLU 265 H -0.07 0.12 -0.15 -0.55 8.60 7.96 1a6qA1 GLU 265 HA -0.05 0.10 0.51 -0.75 4.29 4.10 1a6qA1 GLU 265 HB2 -0.05 -0.02 0.07 -0.04 2.09 2.05 1a6qA1 GLU 265 HB3 -0.04 0.06 0.03 -0.04 1.99 2.00 1a6qA1 GLU 265 HG2 -0.04 0.08 0.17 -0.04 2.34 2.50 1a6qA1 GLU 265 HG3 -0.07 -0.03 0.06 -0.04 2.34 2.26 1a6qA1 LYS 266 H -0.05 0.12 -0.30 -0.55 8.42 7.63 1a6qA1 LYS 266 HA -0.04 0.07 0.35 -0.75 4.32 3.95 1a6qA1 LYS 266 HB2 -0.04 -0.03 0.05 -0.04 1.87 1.81 1a6qA1 LYS 266 HB3 -0.05 0.16 0.08 -0.04 1.79 1.93 1a6qA1 LYS 266 HG2 -0.04 0.02 -0.25 -0.04 1.46 1.15 1a6qA1 LYS 266 HG3 -0.03 -0.00 -0.01 -0.04 1.46 1.38 1a6qA1 LYS 266 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 1a6qA1 LYS 266 HD3 -0.04 -0.01 -0.06 -0.04 1.68 1.54 1a6qA1 LYS 266 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.85 1a6qA1 LYS 266 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.89 1a6qA1 VAL 267 H -0.08 0.36 -0.24 -0.55 8.24 7.73 1a6qA1 VAL 267 HA -0.11 0.08 0.34 -0.75 4.13 3.69 1a6qA1 VAL 267 HB -0.12 0.04 0.02 -0.04 2.12 2.02 1a6qA1 VAL 267 HG13 -0.21 -0.00 -0.18 -0.04 0.97 0.54 1a6qA1 VAL 267 HG23 -0.14 0.07 -0.18 -0.04 0.95 0.66 1a6qA1 CYS 268 H -0.07 0.43 -0.36 -0.55 8.50 7.96 1a6qA1 CYS 268 HA -0.06 0.02 0.37 -0.75 4.58 4.15 1a6qA1 CYS 268 HB2 -0.05 0.15 -0.04 -0.04 2.97 3.00 1a6qA1 CYS 268 HB3 -0.05 -0.07 -0.12 -0.04 2.97 2.68 1a6qA1 ASN 269 H -0.04 0.53 -0.18 -0.55 8.53 8.30 1a6qA1 ASN 269 HA -0.04 -0.01 0.36 -0.75 4.76 4.32 1a6qA1 ASN 269 HB2 -0.03 0.11 0.12 -0.04 2.88 3.04 1a6qA1 ASN 269 HB3 -0.03 -0.02 -0.02 -0.04 2.79 2.69 1a6qA1 ASN 269 HD21 -0.03 -0.05 -0.08 -0.04 7.03 6.83 1a6qA1 ASN 269 HD22 -0.03 -0.01 -0.06 -0.04 7.74 7.60 1a6qA1 GLU 270 H -0.01 0.53 -0.33 -0.55 8.60 8.24 1a6qA1 GLU 270 HA 0.05 0.01 0.41 -0.75 4.29 4.00 1a6qA1 GLU 270 HB2 -0.01 0.14 0.12 -0.04 2.09 2.30 1a6qA1 GLU 270 HB3 0.16 -0.02 -0.02 -0.04 1.99 2.07 1a6qA1 GLU 270 HG2 0.05 -0.05 0.00 -0.04 2.34 2.30 1a6qA1 GLU 270 HG3 -0.00 0.14 0.02 -0.04 2.34 2.45 1a6qA1 VAL 271 H 0.03 0.38 -0.31 -0.55 8.24 7.80 1a6qA1 VAL 271 HA 0.22 0.05 0.38 -0.75 4.13 4.03 1a6qA1 VAL 271 HB -0.03 0.11 0.12 -0.04 2.12 2.28 1a6qA1 VAL 271 HG13 -0.09 -0.03 -0.19 -0.04 0.97 0.63 1a6qA1 VAL 271 HG23 0.09 0.07 -0.04 -0.04 0.95 1.02 1a6qA1 VAL 272 H -0.04 0.55 -0.16 -0.55 8.24 8.04 1a6qA1 VAL 272 HA -0.09 -0.01 0.30 -0.75 4.13 3.57 1a6qA1 VAL 272 HB -0.06 0.10 0.09 -0.04 2.12 2.21 1a6qA1 VAL 272 HG13 -0.07 -0.01 -0.22 -0.04 0.97 0.63 1a6qA1 VAL 272 HG23 -0.06 -0.01 -0.17 -0.04 0.95 0.68 1a6qA1 ASP 273 H -0.10 0.65 -0.10 -0.55 8.40 8.31 1a6qA1 ASP 273 HA -0.42 0.01 0.40 -0.75 4.63 3.88 1a6qA1 ASP 273 HB2 -0.09 0.10 0.09 -0.04 2.71 2.77 1a6qA1 ASP 273 HB3 -0.33 -0.03 -0.03 -0.04 2.70 2.27 1a6qA1 THR 274 H -0.09 0.49 -0.33 -0.55 8.28 7.80 1a6qA1 THR 274 HA -0.02 0.09 0.28 -0.75 4.39 3.98 1a6qA1 THR 274 HB -0.18 0.10 0.12 -0.04 4.32 4.31 1a6qA1 THR 274 HG23 -0.37 -0.04 -0.16 -0.04 1.22 0.61 1a6qA1 CYS 275 H -0.13 0.53 -0.23 -0.55 8.50 8.13 1a6qA1 CYS 275 HA -0.08 0.06 0.40 -0.75 4.58 4.22 1a6qA1 CYS 275 HB2 -0.10 0.06 0.09 -0.04 2.97 2.98 1a6qA1 CYS 275 HB3 -0.07 0.04 0.07 -0.04 2.97 2.97 1a6qA1 LEU 276 H -0.19 0.44 -0.19 -0.55 8.37 7.89 1a6qA1 LEU 276 HA 0.03 0.18 0.56 -0.75 4.35 4.37 1a6qA1 LEU 276 HB2 -0.15 0.02 0.09 -0.04 1.64 1.56 1a6qA1 LEU 276 HB3 -0.46 0.08 0.17 -0.04 1.64 1.39 1a6qA1 LEU 276 HG -0.15 -0.09 -0.05 -0.04 1.64 1.31 1a6qA1 LEU 276 HD13 0.00 -0.00 -0.19 -0.04 0.93 0.70 1a6qA1 LEU 276 HD23 0.12 -0.00 0.04 -0.04 0.89 1.00 1a6qA1 TYR 277 H -0.29 0.64 -0.11 -0.55 8.29 7.97 1a6qA1 TYR 277 HA 0.03 0.02 0.40 -0.75 4.56 4.25 1a6qA1 TYR 277 HB2 -0.03 0.11 0.16 -0.04 3.06 3.27 1a6qA1 TYR 277 HB3 -0.01 -0.10 0.14 -0.04 2.98 2.96 1a6qA1 TYR 277 HD2 0.01 0.12 -0.05 -0.04 7.15 7.19 1a6qA1 TYR 277 HE2 -0.01 -0.07 -0.07 -0.04 6.85 6.66 1a6qA1 LYS 278 H 0.02 0.25 -0.49 -0.55 8.42 7.64 1a6qA1 LYS 278 HA 0.02 0.04 0.61 -0.75 4.32 4.23 1a6qA1 LYS 278 HB2 -0.03 0.01 0.11 -0.04 1.87 1.91 1a6qA1 LYS 278 HB3 -0.02 -0.02 0.13 -0.04 1.79 1.84 1a6qA1 LYS 278 HG2 -0.03 -0.08 0.04 -0.04 1.46 1.35 1a6qA1 LYS 278 HG3 -0.03 0.07 -0.01 -0.04 1.46 1.44 1a6qA1 LYS 278 HD2 -0.11 -0.08 -0.26 -0.04 1.69 1.21 1a6qA1 LYS 278 HD3 -0.06 0.13 -0.05 -0.04 1.68 1.65 1a6qA1 LYS 278 HE2 -0.18 -0.02 -0.02 -0.04 2.99 2.73 1a6qA1 LYS 278 HE3 -0.19 -0.10 -0.12 -0.04 2.99 2.54 1a6qA1 GLY 279 H 0.07 0.40 -0.62 -0.55 8.43 7.73 1a6qA1 GLY 279 HA2 0.02 0.00 0.21 -0.51 4.01 3.73 1a6qA1 GLY 279 HA3 -0.01 0.12 0.78 -0.51 4.01 4.39 1a6qA1 SER 280 H 0.03 0.62 0.19 -0.55 8.46 8.76 1a6qA1 SER 280 HA 0.03 -0.00 0.48 -0.75 4.49 4.24 1a6qA1 SER 280 HB2 0.01 0.07 0.08 -0.04 3.95 4.07 1a6qA1 SER 280 HB3 0.03 -0.07 -0.08 -0.04 3.93 3.77 1a6qA1 ARG 281 H 0.07 0.13 0.17 -0.55 8.46 8.28 1a6qA1 ARG 281 HA 0.36 0.13 0.87 -0.75 4.34 4.95 1a6qA1 ARG 281 HB2 -0.00 -0.01 0.12 -0.04 1.90 1.97 1a6qA1 ARG 281 HB3 -0.19 -0.06 0.19 -0.04 1.80 1.69 1a6qA1 ARG 281 HG2 -1.02 -0.01 -0.10 -0.04 1.67 0.50 1a6qA1 ARG 281 HG3 -0.27 0.30 -0.25 -0.04 1.67 1.41 1a6qA1 ARG 281 HD2 -0.66 0.04 -0.02 -0.04 3.22 2.54 1a6qA1 ARG 281 HD3 -0.46 -0.03 0.01 -0.04 3.22 2.70 1a6qA1 ASP 282 H 0.15 0.19 -0.19 -0.55 8.40 8.00 1a6qA1 ASP 282 HA 0.17 0.13 0.86 -0.75 4.63 5.04 1a6qA1 ASP 282 HB2 0.11 0.01 -0.05 -0.04 2.71 2.75 1a6qA1 ASP 282 HB3 0.09 0.02 0.04 -0.04 2.70 2.80 1a6qA1 ASN 283 H 0.09 0.03 0.21 -0.55 8.53 8.31 1a6qA1 ASN 283 HA 0.07 0.34 0.61 -0.75 4.76 5.03 1a6qA1 ASN 283 HB2 0.07 -0.10 0.13 -0.04 2.88 2.93 1a6qA1 ASN 283 HB3 0.05 -0.01 0.07 -0.04 2.79 2.86 1a6qA1 ASN 283 HD21 0.07 0.40 0.27 -0.04 7.03 7.73 1a6qA1 ASN 283 HD22 0.08 0.44 0.27 -0.04 7.74 8.49 1a6qA1 MET 284 H 0.03 0.68 0.29 -0.55 8.47 8.93 1a6qA1 MET 284 HA -0.00 -0.02 0.89 -0.75 4.52 4.63 1a6qA1 MET 284 HB2 -0.02 0.04 0.03 -0.04 2.15 2.17 1a6qA1 MET 284 HB3 -0.05 -0.02 -0.14 -0.04 2.03 1.78 1a6qA1 MET 284 HG2 -0.03 -0.14 -0.42 -0.04 2.63 2.00 1a6qA1 MET 284 HG3 0.02 0.12 -0.66 -0.04 2.56 2.00 1a6qA1 MET 284 HE3 0.00 0.01 -0.10 -0.04 2.10 1.97 1a6qA1 SER 285 H -0.03 0.12 0.23 -0.55 8.46 8.23 1a6qA1 SER 285 HA -0.01 0.45 1.10 -0.75 4.49 5.28 1a6qA1 SER 285 HB2 0.04 -0.16 0.08 -0.04 3.95 3.87 1a6qA1 SER 285 HB3 0.03 0.09 -0.02 -0.04 3.93 3.99 1a6qA1 VAL 286 H -0.06 0.58 0.39 -0.55 8.24 8.60 1a6qA1 VAL 286 HA -0.07 0.31 1.15 -0.75 4.13 4.76 1a6qA1 VAL 286 HB -0.07 -0.06 -0.06 -0.04 2.12 1.89 1a6qA1 VAL 286 HG13 -0.12 0.01 -0.04 -0.04 0.97 0.78 1a6qA1 VAL 286 HG23 -0.10 0.03 -0.15 -0.04 0.95 0.68 1a6qA1 ILE 287 H -0.03 0.59 0.38 -0.55 8.25 8.64 1a6qA1 ILE 287 HA -0.04 0.23 1.03 -0.75 4.18 4.64 1a6qA1 ILE 287 HB -0.05 -0.10 0.11 -0.04 1.89 1.82 1a6qA1 ILE 287 HG12 -0.09 0.07 -0.12 -0.04 1.49 1.31 1a6qA1 ILE 287 HG13 -0.04 -0.06 -0.29 -0.04 1.21 0.78 1a6qA1 ILE 287 HG23 -0.13 0.01 -0.15 -0.04 0.93 0.62 1a6qA1 ILE 287 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 1a6qA1 LEU 288 H -0.04 0.67 0.34 -0.55 8.37 8.79 1a6qA1 LEU 288 HA -0.03 0.28 1.02 -0.75 4.35 4.87 1a6qA1 LEU 288 HB2 -0.08 -0.05 0.03 -0.04 1.64 1.50 1a6qA1 LEU 288 HB3 -0.08 -0.08 0.19 -0.04 1.64 1.63 1a6qA1 LEU 288 HG -0.16 -0.03 -0.07 -0.04 1.64 1.34 1a6qA1 LEU 288 HD13 -0.20 -0.00 -0.09 -0.04 0.93 0.60 1a6qA1 LEU 288 HD23 -0.18 0.04 -0.09 -0.04 0.89 0.63 1a6qA1 ILE 289 H -0.09 0.58 0.29 -0.55 8.25 8.47 1a6qA1 ILE 289 HA -0.22 0.27 1.13 -0.75 4.18 4.60 1a6qA1 ILE 289 HB -0.39 -0.10 0.14 -0.04 1.89 1.50 1a6qA1 ILE 289 HG12 -2.09 0.01 -0.15 -0.04 1.49 -0.79 1a6qA1 ILE 289 HG13 -0.69 0.01 -0.39 -0.04 1.21 0.10 1a6qA1 ILE 289 HG23 -0.57 0.02 -0.16 -0.04 0.93 0.17 1a6qA1 ILE 289 HD13 -0.41 0.01 -0.21 -0.04 0.88 0.23 1a6qA1 CYS 290 H -0.12 0.63 0.37 -0.55 8.50 8.83 1a6qA1 CYS 290 HA 0.05 0.15 1.12 -0.75 4.58 5.14 1a6qA1 CYS 290 HB2 -0.04 -0.05 0.13 -0.04 2.97 2.97 1a6qA1 CYS 290 HB3 0.03 0.17 0.08 -0.04 2.97 3.21 1a6qA1 PHE 291 H 0.22 0.79 0.32 -0.55 8.34 9.12 1a6qA1 PHE 291 HA 0.02 0.18 0.76 -0.75 4.62 4.82 1a6qA1 PHE 291 HB2 0.02 0.14 -0.24 -0.04 3.15 3.03 1a6qA1 PHE 291 HB3 -0.00 0.02 0.03 -0.04 3.06 3.07 1a6qA1 PHE 291 HD2 0.01 0.03 -0.34 -0.04 7.28 6.93 1a6qA1 PHE 291 HE2 0.01 -0.01 -0.19 -0.04 7.38 7.14 1a6qA1 PHE 291 HZ -0.01 -0.05 -0.16 -0.04 7.32 7.05 1a6qA1 PRO 292 HA 0.07 0.03 0.38 -0.51 4.44 4.41 1a6qA1 PRO 292 HB2 0.05 0.07 0.13 -0.04 2.28 2.50 1a6qA1 PRO 292 HB3 0.05 -0.03 0.12 -0.04 2.02 2.12 1a6qA1 PRO 292 HG2 0.08 -0.04 0.14 -0.04 2.03 2.16 1a6qA1 PRO 292 HG3 0.08 0.07 0.19 -0.04 2.03 2.34 1a6qA1 PRO 292 HD2 0.23 0.06 0.21 -0.04 3.68 4.14 1a6qA1 PRO 292 HD3 0.24 0.24 0.26 -0.04 3.65 4.36 1a6qA1 ASN 293 H 0.09 0.19 -0.24 -0.55 8.53 8.03 1a6qA1 ASN 293 HA 0.04 0.18 0.88 -0.75 4.76 5.11 1a6qA1 ASN 293 HB2 0.01 0.11 -0.03 -0.04 2.88 2.93 1a6qA1 ASN 293 HB3 0.02 -0.07 0.16 -0.04 2.79 2.85 1a6qA1 ASN 293 HD21 -0.01 -0.16 0.04 -0.04 7.03 6.86 1a6qA1 ASN 293 HD22 -0.01 0.17 0.15 -0.04 7.74 8.01 1a6qA1 ALA 294 H 0.11 0.47 -0.26 -0.55 8.40 8.17 1a6qA1 ALA 294 HA 0.21 -0.14 0.49 -0.75 4.34 4.15 1a6qA1 ALA 294 HB3 0.14 -0.01 0.13 -0.04 1.41 1.62 1a6qA1 PRO 295 HA 0.05 0.03 0.43 -0.51 4.44 4.44 1a6qA1 PRO 295 HB2 0.03 0.09 -0.08 -0.04 2.28 2.29 1a6qA1 PRO 295 HB3 0.08 -0.02 0.08 -0.04 2.02 2.12 1a6qA1 PRO 295 HG2 0.04 0.03 0.02 -0.04 2.03 2.08 1a6qA1 PRO 295 HG3 0.20 -0.04 0.06 -0.04 2.03 2.20 1a6qA1 PRO 295 HD2 0.39 0.02 0.14 -0.04 3.68 4.19 1a6qA1 PRO 295 HD3 0.26 0.06 0.15 -0.04 3.65 4.08 1a6qA1 LYS 296 H 0.02 0.05 0.11 -0.55 8.42 8.04 1a6qA1 LYS 296 HA 0.00 0.17 0.71 -0.75 4.32 4.44 1a6qA1 LYS 296 HB2 0.01 -0.03 -0.04 -0.04 1.87 1.77 1a6qA1 LYS 296 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 1a6qA1 LYS 296 HG2 0.02 0.06 -0.04 -0.04 1.46 1.46 1a6qA1 LYS 296 HG3 0.01 -0.06 0.00 -0.04 1.46 1.37 1a6qA1 LYS 296 HD2 0.01 -0.08 0.00 -0.04 1.69 1.58 1a6qA1 LYS 296 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 1a6qA1 LYS 296 HE2 0.02 -0.05 0.03 -0.04 2.99 2.94 1a6qA1 LYS 296 HE3 0.03 0.24 -0.14 -0.04 2.99 3.08 1a6qA1 VAL 297 H -0.01 0.04 0.04 -0.55 8.24 7.76 1a6qA1 VAL 297 HA -0.02 0.19 0.21 -0.75 4.13 3.76 1a6qA1 VAL 297 HB -0.02 -0.09 0.02 -0.04 2.12 2.00 1a6qA1 VAL 297 HG13 -0.02 -0.00 -0.26 -0.04 0.97 0.65 1a6qA1 VAL 297 HG23 -0.03 -0.00 -0.29 -0.04 0.95 0.59 1a6qA1 SER 298 H -0.02 0.92 0.38 -0.55 8.46 9.19 1a6qA1 SER 298 HA -0.01 0.24 1.03 -0.75 4.49 5.00 1a6qA1 SER 298 HB2 -0.00 0.11 0.06 -0.04 3.95 4.08 1a6qA1 SER 298 HB3 -0.01 0.12 0.25 -0.04 3.93 4.25 1a6qA1 PRO 299 HA -0.01 0.10 0.46 -0.51 4.44 4.48 1a6qA1 PRO 299 HB2 -0.00 0.04 0.02 -0.04 2.28 2.29 1a6qA1 PRO 299 HB3 -0.00 0.07 0.12 -0.04 2.02 2.16 1a6qA1 PRO 299 HG2 -0.00 -0.04 0.15 -0.04 2.03 2.10 1a6qA1 PRO 299 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 1a6qA1 PRO 299 HD2 -0.00 0.15 0.32 -0.04 3.68 4.11 1a6qA1 PRO 299 HD3 -0.01 0.22 0.11 -0.04 3.65 3.93 1a6qA1 GLU 300 H -0.00 0.16 -0.12 -0.55 8.60 8.09 1a6qA1 GLU 300 HA -0.00 0.09 0.46 -0.75 4.29 4.09 1a6qA1 GLU 300 HB2 -0.00 0.01 0.11 -0.04 2.09 2.16 1a6qA1 GLU 300 HB3 -0.00 0.05 0.01 -0.04 1.99 2.00 1a6qA1 GLU 300 HG2 -0.00 -0.00 0.02 -0.04 2.34 2.31 1a6qA1 GLU 300 HG3 -0.00 0.01 0.05 -0.04 2.34 2.35 1a6qA1 ALA 301 H -0.01 0.10 -0.26 -0.55 8.40 7.69 1a6qA1 ALA 301 HA -0.01 0.04 0.40 -0.75 4.34 4.02 1a6qA1 ALA 301 HB3 -0.01 0.08 0.06 -0.04 1.41 1.50 1a6qA1 VAL 302 H -0.01 0.58 -0.03 -0.55 8.24 8.23 1a6qA1 VAL 302 HA -0.01 0.05 0.51 -0.75 4.13 3.93 1a6qA1 VAL 302 HB -0.01 0.07 0.17 -0.04 2.12 2.30 1a6qA1 VAL 302 HG13 -0.01 -0.02 -0.01 -0.04 0.97 0.89 1a6qA1 VAL 302 HG23 -0.02 0.09 0.10 -0.04 0.95 1.08 1a6qA1 LYS 303 H -0.01 0.44 -0.21 -0.55 8.42 8.09 1a6qA1 LYS 303 HA -0.00 0.00 0.42 -0.75 4.32 3.99 1a6qA1 LYS 303 HB2 -0.00 0.11 0.27 -0.04 1.87 2.21 1a6qA1 LYS 303 HB3 -0.00 -0.04 -0.00 -0.04 1.79 1.71 1a6qA1 LYS 303 HG2 -0.00 -0.04 0.05 -0.04 1.46 1.43 1a6qA1 LYS 303 HG3 -0.00 0.15 0.07 -0.04 1.46 1.64 1a6qA1 LYS 303 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.62 1a6qA1 LYS 303 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1a6qA1 LYS 303 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1a6qA1 LYS 303 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1a6qA1 LYS 304 H -0.01 0.68 0.03 -0.55 8.42 8.57 1a6qA1 LYS 304 HA -0.01 -0.02 0.42 -0.75 4.32 3.96 1a6qA1 LYS 304 HB2 -0.01 0.12 0.13 -0.04 1.87 2.08 1a6qA1 LYS 304 HB3 -0.01 -0.00 0.04 -0.04 1.79 1.78 1a6qA1 LYS 304 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.40 1a6qA1 LYS 304 HG3 -0.01 0.20 0.13 -0.04 1.46 1.74 1a6qA1 LYS 304 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.55 1a6qA1 LYS 304 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1a6qA1 LYS 304 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1a6qA1 LYS 304 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.87 1a6qA1 GLU 305 H -0.00 0.42 -0.47 -0.55 8.60 8.00 1a6qA1 GLU 305 HA 0.01 0.04 0.47 -0.75 4.29 4.05 1a6qA1 GLU 305 HB2 -0.01 0.11 0.13 -0.04 2.09 2.28 1a6qA1 GLU 305 HB3 -0.00 0.14 0.19 -0.04 1.99 2.28 1a6qA1 GLU 305 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.27 1a6qA1 GLU 305 HG3 0.01 -0.07 -0.11 -0.04 2.34 2.13 1a6qA1 ALA 306 H 0.00 0.57 0.01 -0.55 8.40 8.44 1a6qA1 ALA 306 HA 0.01 -0.01 0.45 -0.75 4.34 4.04 1a6qA1 ALA 306 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1a6qA1 GLU 307 H 0.01 0.65 -0.11 -0.55 8.60 8.60 1a6qA1 GLU 307 HA 0.04 -0.00 0.44 -0.75 4.29 4.01 1a6qA1 GLU 307 HB2 -0.00 0.13 0.16 -0.04 2.09 2.34 1a6qA1 GLU 307 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 1a6qA1 GLU 307 HG2 0.02 -0.04 0.01 -0.04 2.34 2.28 1a6qA1 GLU 307 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1a6qA1 LEU 308 H 0.01 0.58 -0.16 -0.55 8.37 8.26 1a6qA1 LEU 308 HA 0.02 0.02 0.43 -0.75 4.35 4.06 1a6qA1 LEU 308 HB2 -0.02 0.07 0.13 -0.04 1.64 1.78 1a6qA1 LEU 308 HB3 0.01 0.09 0.19 -0.04 1.64 1.90 1a6qA1 LEU 308 HG 0.04 -0.08 -0.27 -0.04 1.64 1.29 1a6qA1 LEU 308 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1a6qA1 LEU 308 HD23 0.02 0.04 -0.03 -0.04 0.89 0.87 1a6qA1 ASP 309 H 0.04 0.63 -0.10 -0.55 8.40 8.43 1a6qA1 ASP 309 HA 0.05 0.00 0.46 -0.75 4.63 4.39 1a6qA1 ASP 309 HB2 0.03 0.11 0.18 -0.04 2.71 2.98 1a6qA1 ASP 309 HB3 0.03 -0.06 0.02 -0.04 2.70 2.65 1a6qA1 LYS 310 H 0.05 0.57 -0.17 -0.55 8.42 8.31 1a6qA1 LYS 310 HA 0.03 0.01 0.40 -0.75 4.32 4.01 1a6qA1 LYS 310 HB2 0.03 0.04 0.13 -0.04 1.87 2.02 1a6qA1 LYS 310 HB3 0.06 0.11 0.16 -0.04 1.79 2.08 1a6qA1 LYS 310 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 1a6qA1 LYS 310 HG3 0.03 -0.01 -0.19 -0.04 1.46 1.24 1a6qA1 LYS 310 HD2 0.01 -0.05 0.12 -0.04 1.69 1.73 1a6qA1 LYS 310 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1a6qA1 LYS 310 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1a6qA1 LYS 310 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1a6qA1 TYR 311 H 0.18 0.61 -0.13 -0.55 8.29 8.39 1a6qA1 TYR 311 HA 0.00 -0.02 0.46 -0.75 4.56 4.25 1a6qA1 TYR 311 HB2 0.00 0.04 0.13 -0.04 3.06 3.19 1a6qA1 TYR 311 HB3 0.01 0.13 0.20 -0.04 2.98 3.27 1a6qA1 TYR 311 HD2 0.00 0.01 -0.15 -0.04 7.15 6.98 1a6qA1 TYR 311 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 1a6qA1 LEU 312 H 0.17 0.65 -0.15 -0.55 8.37 8.49 1a6qA1 LEU 312 HA 0.09 0.01 0.44 -0.75 4.35 4.14 1a6qA1 LEU 312 HB2 0.07 0.12 0.14 -0.04 1.64 1.93 1a6qA1 LEU 312 HB3 0.05 -0.09 -0.01 -0.04 1.64 1.55 1a6qA1 LEU 312 HG 0.14 0.22 0.05 -0.04 1.64 2.01 1a6qA1 LEU 312 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 1a6qA1 LEU 312 HD23 0.12 -0.02 -0.02 -0.04 0.89 0.92 1a6qA1 GLU 313 H 0.03 0.50 -0.26 -0.55 8.60 8.33 1a6qA1 GLU 313 HA 0.00 -0.01 0.45 -0.75 4.29 3.98 1a6qA1 GLU 313 HB2 0.00 0.12 0.16 -0.04 2.09 2.32 1a6qA1 GLU 313 HB3 -0.00 -0.06 0.06 -0.04 1.99 1.95 1a6qA1 GLU 313 HG2 0.01 -0.07 0.01 -0.04 2.34 2.26 1a6qA1 GLU 313 HG3 0.02 0.55 0.17 -0.04 2.34 3.04 1a6qA1 CYS 314 H -0.06 0.46 -0.19 -0.55 8.50 8.17 1a6qA1 CYS 314 HA -0.06 0.03 0.46 -0.75 4.58 4.26 1a6qA1 CYS 314 HB2 -0.19 0.11 0.15 -0.04 2.97 3.00 1a6qA1 CYS 314 HB3 -0.11 -0.05 0.02 -0.04 2.97 2.80 1a6qA1 ARG 315 H -0.17 0.52 -0.11 -0.55 8.46 8.16 1a6qA1 ARG 315 HA -0.12 0.01 0.40 -0.75 4.34 3.87 1a6qA1 ARG 315 HB2 -0.06 0.13 0.19 -0.04 1.90 2.11 1a6qA1 ARG 315 HB3 -0.05 -0.05 0.01 -0.04 1.80 1.67 1a6qA1 ARG 315 HG2 -0.53 0.09 0.08 -0.04 1.67 1.28 1a6qA1 ARG 315 HG3 -0.12 -0.02 -0.00 -0.04 1.67 1.48 1a6qA1 ARG 315 HD2 -0.17 -0.00 -0.01 -0.04 3.22 2.99 1a6qA1 ARG 315 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1a6qA1 VAL 316 H -0.02 0.51 -0.21 -0.55 8.24 7.97 1a6qA1 VAL 316 HA 0.02 -0.04 0.33 -0.75 4.13 3.69 1a6qA1 VAL 316 HB 0.01 0.14 0.13 -0.04 2.12 2.36 1a6qA1 VAL 316 HG13 0.07 -0.02 -0.17 -0.04 0.97 0.81 1a6qA1 VAL 316 HG23 0.04 0.03 0.05 -0.04 0.95 1.02 1a6qA1 GLU 317 H -0.03 0.48 -0.19 -0.55 8.60 8.31 1a6qA1 GLU 317 HA -0.04 -0.00 0.33 -0.75 4.29 3.82 1a6qA1 GLU 317 HB2 -0.04 0.11 0.20 -0.04 2.09 2.32 1a6qA1 GLU 317 HB3 -0.04 -0.03 -0.01 -0.04 1.99 1.87 1a6qA1 GLU 317 HG2 -0.04 -0.04 0.03 -0.04 2.34 2.25 1a6qA1 GLU 317 HG3 -0.03 0.29 0.09 -0.04 2.34 2.64 1a6qA1 GLU 318 H -0.04 0.53 -0.14 -0.55 8.60 8.40 1a6qA1 GLU 318 HA -0.03 0.10 0.47 -0.75 4.29 4.08 1a6qA1 GLU 318 HB2 -0.05 0.08 0.17 -0.04 2.09 2.26 1a6qA1 GLU 318 HB3 -0.03 -0.07 -0.00 -0.04 1.99 1.85 1a6qA1 GLU 318 HG2 -0.05 0.02 0.04 -0.04 2.34 2.31 1a6qA1 GLU 318 HG3 -0.06 -0.06 -0.01 -0.04 2.34 2.16 1a6qA1 ILE 319 H -0.01 0.69 -0.00 -0.55 8.25 8.38 1a6qA1 ILE 319 HA 0.00 0.02 0.44 -0.75 4.18 3.88 1a6qA1 ILE 319 HB 0.02 0.03 0.13 -0.04 1.89 2.03 1a6qA1 ILE 319 HG12 0.01 -0.05 -0.00 -0.04 1.49 1.40 1a6qA1 ILE 319 HG13 -0.01 0.15 0.06 -0.04 1.21 1.37 1a6qA1 ILE 319 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.72 1a6qA1 ILE 319 HD13 0.01 -0.04 -0.09 -0.04 0.88 0.72 1a6qA1 ILE 320 H 0.01 0.78 0.01 -0.55 8.25 8.50 1a6qA1 ILE 320 HA 0.03 -0.03 0.40 -0.75 4.18 3.82 1a6qA1 ILE 320 HB -0.01 0.14 0.10 -0.04 1.89 2.08 1a6qA1 ILE 320 HG12 -0.09 -0.03 0.09 -0.04 1.49 1.42 1a6qA1 ILE 320 HG13 0.05 -0.01 0.05 -0.04 1.21 1.26 1a6qA1 ILE 320 HG23 -0.06 0.04 -0.14 -0.04 0.93 0.72 1a6qA1 ILE 320 HD13 -0.41 -0.02 -0.06 -0.04 0.88 0.35 1a6qA1 LYS 321 H -0.01 0.15 -1.29 -0.55 8.42 6.72 1a6qA1 LYS 321 HA -0.01 0.17 0.17 -0.75 4.32 3.89 1a6qA1 LYS 321 HB2 -0.01 0.15 2.75 -0.04 1.87 4.72 1a6qA1 LYS 321 HB3 -0.01 -0.11 0.85 -0.04 1.79 2.48 1a6qA1 LYS 321 HG2 0.00 0.22 -0.84 -0.04 1.46 0.80 1a6qA1 LYS 321 HG3 -0.00 -0.09 -1.78 -0.04 1.46 -0.45 1a6qA1 LYS 321 HD2 0.00 -0.06 -0.06 -0.04 1.69 1.53 1a6qA1 LYS 321 HD3 -0.00 -0.07 0.14 -0.04 1.68 1.71 1a6qA1 LYS 321 HE2 0.00 0.17 0.01 -0.04 2.99 3.14 1a6qA1 LYS 321 HE3 0.00 -0.12 0.02 -0.04 2.99 2.85 1a6qA1 GLY 326 HA2 -0.01 -0.05 0.16 -0.51 4.01 3.60 1a6qA1 GLY 326 HA3 -0.01 -0.07 0.15 -0.51 4.01 3.57 1a6qA1 VAL 327 H -0.00 0.21 0.15 -0.55 8.24 8.05 1a6qA1 VAL 327 HA 0.01 0.18 0.49 -0.75 4.13 4.05 1a6qA1 VAL 327 HB -0.00 0.09 -0.02 -0.04 2.12 2.15 1a6qA1 VAL 327 HG13 -0.01 -0.03 -0.03 -0.04 0.97 0.85 1a6qA1 VAL 327 HG23 -0.03 0.02 0.09 -0.04 0.95 0.99 1a6qA1 PRO 328 HA -0.05 -0.01 0.47 -0.51 4.44 4.34 1a6qA1 PRO 328 HB2 0.08 -0.04 -0.09 -0.04 2.28 2.19 1a6qA1 PRO 328 HB3 0.01 0.02 0.02 -0.04 2.02 2.03 1a6qA1 PRO 328 HG2 0.12 -0.03 -0.03 -0.04 2.03 2.05 1a6qA1 PRO 328 HG3 0.06 0.10 -0.09 -0.04 2.03 2.06 1a6qA1 PRO 328 HD2 0.04 0.19 0.23 -0.04 3.68 4.10 1a6qA1 PRO 328 HD3 0.02 0.13 0.08 -0.04 3.65 3.84 1a6qA1 ASP 329 H -0.07 0.07 0.16 -0.55 8.40 8.01 1a6qA1 ASP 329 HA 0.12 0.21 0.48 -0.75 4.63 4.68 1a6qA1 ASP 329 HB2 0.00 -0.08 0.13 -0.04 2.71 2.72 1a6qA1 ASP 329 HB3 0.01 0.15 0.15 -0.04 2.70 2.97 1a6qA1 LEU 330 H -0.37 0.23 0.16 -0.55 8.37 7.85 1a6qA1 LEU 330 HA -0.54 0.11 0.33 -0.75 4.35 3.50 1a6qA1 LEU 330 HB2 -1.02 0.11 0.13 -0.04 1.64 0.82 1a6qA1 LEU 330 HB3 -0.33 -0.02 0.12 -0.04 1.64 1.37 1a6qA1 LEU 330 HG -0.24 -0.01 -0.16 -0.04 1.64 1.18 1a6qA1 LEU 330 HD13 -0.28 -0.01 -0.04 -0.04 0.93 0.56 1a6qA1 LEU 330 HD23 -0.23 0.02 -0.00 -0.04 0.89 0.64 1a6qA1 VAL 331 H -0.06 0.12 -0.19 -0.55 8.24 7.55 1a6qA1 VAL 331 HA -0.07 0.10 0.36 -0.75 4.13 3.76 1a6qA1 VAL 331 HB 0.15 -0.02 -0.01 -0.04 2.12 2.19 1a6qA1 VAL 331 HG13 -0.08 0.02 -0.06 -0.04 0.97 0.81 1a6qA1 VAL 331 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 1a6qA1 HIS 332 H 0.19 0.29 -0.39 -0.55 8.41 7.96 1a6qA1 HIS 332 HA -0.02 0.09 0.59 -0.75 4.63 4.53 1a6qA1 HIS 332 HB2 -0.00 0.15 0.04 -0.04 3.26 3.41 1a6qA1 HIS 332 HB3 0.00 0.03 -0.03 -0.04 3.20 3.16 1a6qA1 HIS 332 HD2 -0.00 0.03 -0.01 -0.04 6.97 6.95 1a6qA1 HIS 332 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.68 1a6qA1 VAL 333 H 0.02 0.32 -0.18 -0.55 8.24 7.85 1a6qA1 VAL 333 HA 0.05 0.08 0.41 -0.75 4.13 3.92 1a6qA1 VAL 333 HB -0.04 0.02 0.09 -0.04 2.12 2.15 1a6qA1 VAL 333 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.87 1a6qA1 VAL 333 HG23 0.18 0.05 -0.14 -0.04 0.95 1.00 1a6qA1 MET 334 H -0.06 0.64 -0.15 -0.55 8.47 8.36 1a6qA1 MET 334 HA -0.04 0.01 0.34 -0.75 4.52 4.08 1a6qA1 MET 334 HB2 -0.08 0.14 0.11 -0.04 2.15 2.28 1a6qA1 MET 334 HB3 -0.07 -0.03 -0.03 -0.04 2.03 1.87 1a6qA1 MET 334 HG2 -0.12 0.12 0.01 -0.04 2.63 2.60 1a6qA1 MET 334 HG3 -0.13 -0.02 -0.04 -0.04 2.56 2.33 1a6qA1 MET 334 HE3 -0.07 0.02 -0.09 -0.04 2.10 1.92 1a6qA1 ARG 335 H -0.06 0.27 -0.41 -0.55 8.46 7.71 1a6qA1 ARG 335 HA -0.05 0.00 0.33 -0.75 4.34 3.87 1a6qA1 ARG 335 HB2 -0.15 0.16 0.19 -0.04 1.90 2.05 1a6qA1 ARG 335 HB3 -0.08 0.17 0.15 -0.04 1.80 2.01 1a6qA1 ARG 335 HG2 -0.06 -0.00 -0.09 -0.04 1.67 1.47 1a6qA1 ARG 335 HG3 -0.08 -0.03 0.03 -0.04 1.67 1.55 1a6qA1 ARG 335 HD2 -0.29 -0.01 -0.01 -0.04 3.22 2.86 1a6qA1 ARG 335 HD3 -0.13 -0.02 -0.02 -0.04 3.22 3.01 1a6qA1 THR 336 H -0.00 0.51 -0.20 -0.55 8.28 8.03 1a6qA1 THR 336 HA 0.00 0.01 0.38 -0.75 4.39 4.03 1a6qA1 THR 336 HB 0.02 0.05 0.16 -0.04 4.32 4.51 1a6qA1 THR 336 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.11 1a6qA1 LEU 337 H 0.01 0.66 -0.04 -0.55 8.37 8.45 1a6qA1 LEU 337 HA 0.02 -0.02 0.28 -0.75 4.35 3.88 1a6qA1 LEU 337 HB2 -0.00 0.12 0.14 -0.04 1.64 1.85 1a6qA1 LEU 337 HB3 0.02 -0.08 0.00 -0.04 1.64 1.54 1a6qA1 LEU 337 HG 0.01 0.21 0.06 -0.04 1.64 1.88 1a6qA1 LEU 337 HD13 0.01 -0.04 -0.10 -0.04 0.93 0.76 1a6qA1 LEU 337 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.83 1a6qA1 ALA 338 H -0.01 0.54 -0.42 -0.55 8.40 7.97 1a6qA1 ALA 338 HA 0.00 -0.05 0.44 -0.75 4.34 3.98 1a6qA1 ALA 338 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1a6qA1 SER 339 H -0.00 0.59 -0.04 -0.55 8.46 8.47 1a6qA1 SER 339 HA -0.00 0.01 0.48 -0.75 4.49 4.23 1a6qA1 SER 339 HB2 0.00 -0.09 0.12 -0.04 3.95 3.94 1a6qA1 SER 339 HB3 -0.01 -0.01 0.14 -0.04 3.93 4.01 1a6qA1 GLU 340 H 0.02 0.36 -0.49 -0.55 8.60 7.94 1a6qA1 GLU 340 HA 0.02 0.06 0.50 -0.75 4.29 4.12 1a6qA1 GLU 340 HB2 0.04 0.18 0.05 -0.04 2.09 2.33 1a6qA1 GLU 340 HB3 0.06 -0.07 0.01 -0.04 1.99 1.95 1a6qA1 GLU 340 HG2 0.02 -0.03 -0.07 -0.04 2.34 2.22 1a6qA1 GLU 340 HG3 0.02 0.19 -0.15 -0.04 2.34 2.35 1a6qA1 ASN 341 H 0.01 0.35 -0.42 -0.55 8.53 7.92 1a6qA1 ASN 341 HA 0.01 0.00 0.30 -0.75 4.76 4.32 1a6qA1 ASN 341 HB2 0.01 0.09 -0.12 -0.04 2.88 2.83 1a6qA1 ASN 341 HB3 0.00 -0.09 0.09 -0.04 2.79 2.75 1a6qA1 ASN 341 HD21 0.00 -0.05 -0.02 -0.04 7.03 6.92 1a6qA1 ASN 341 HD22 0.01 -0.02 -0.12 -0.04 7.74 7.57 1a6qA1 ILE 342 H 0.03 0.09 -0.12 -0.55 8.25 7.70 1a6qA1 ILE 342 HA 0.02 0.12 0.38 -0.75 4.18 3.96 1a6qA1 ILE 342 HB 0.04 -0.09 0.02 -0.04 1.89 1.82 1a6qA1 ILE 342 HG12 0.22 0.02 -0.04 -0.04 1.49 1.65 1a6qA1 ILE 342 HG13 0.08 0.01 -0.10 -0.04 1.21 1.16 1a6qA1 ILE 342 HG23 -0.04 0.02 -0.15 -0.04 0.93 0.72 1a6qA1 ILE 342 HD13 0.13 -0.02 -0.02 -0.04 0.88 0.93 1a6qA1 PRO 343 HA -0.03 0.04 0.56 -0.51 4.44 4.50 1a6qA1 PRO 343 HB2 -0.05 -0.03 0.04 -0.04 2.28 2.19 1a6qA1 PRO 343 HB3 -0.03 0.06 0.11 -0.04 2.02 2.12 1a6qA1 PRO 343 HG2 -0.15 0.01 -0.00 -0.04 2.03 1.84 1a6qA1 PRO 343 HG3 -0.08 0.02 0.06 -0.04 2.03 2.00 1a6qA1 PRO 343 HD2 -0.13 0.05 0.19 -0.04 3.68 3.75 1a6qA1 PRO 343 HD3 -0.03 0.26 0.23 -0.04 3.65 4.07 1a6qA1 SER 344 H -0.03 0.10 0.12 -0.55 8.46 8.10 1a6qA1 SER 344 HA -0.02 0.01 0.26 -0.75 4.49 4.00 1a6qA1 SER 344 HB2 -0.08 0.23 -0.04 -0.04 3.95 4.01 1a6qA1 SER 344 HB3 -0.04 -0.03 0.10 -0.04 3.93 3.92 1a6qA1 LEU 345 H -0.01 0.05 -0.21 -0.55 8.37 7.66 1a6qA1 LEU 345 HA 0.01 0.16 0.41 -0.75 4.35 4.17 1a6qA1 LEU 345 HB2 0.01 -0.07 -0.09 -0.04 1.64 1.45 1a6qA1 LEU 345 HB3 0.02 -0.00 -0.23 -0.04 1.64 1.38 1a6qA1 LEU 345 HG -0.00 0.15 -0.33 -0.04 1.64 1.41 1a6qA1 LEU 345 HD13 0.01 -0.05 -0.10 -0.04 0.93 0.75 1a6qA1 LEU 345 HD23 0.02 0.01 -0.18 -0.04 0.89 0.70 1a6qA1 PRO 346 HA 0.09 0.13 0.34 -0.51 4.44 4.48 1a6qA1 PRO 346 HB2 0.25 -0.14 -0.01 -0.04 2.28 2.34 1a6qA1 PRO 346 HB3 0.29 0.07 0.02 -0.04 2.02 2.36 1a6qA1 PRO 346 HG2 0.15 0.06 -0.07 -0.04 2.03 2.13 1a6qA1 PRO 346 HG3 0.09 0.08 0.00 -0.04 2.03 2.16 1a6qA1 PRO 346 HD2 0.06 0.17 -0.01 -0.04 3.68 3.87 1a6qA1 PRO 346 HD3 0.05 0.18 0.11 -0.04 3.65 3.95 1a6qA1 PRO 347 HA 0.05 0.03 0.43 -0.51 4.44 4.44 1a6qA1 PRO 347 HB2 0.08 -0.01 -0.06 -0.04 2.28 2.25 1a6qA1 PRO 347 HB3 0.05 0.05 0.09 -0.04 2.02 2.17 1a6qA1 PRO 347 HG2 0.12 0.06 -0.04 -0.04 2.03 2.12 1a6qA1 PRO 347 HG3 0.06 0.05 0.05 -0.04 2.03 2.15 1a6qA1 PRO 347 HD2 0.09 0.07 0.20 -0.04 3.68 3.99 1a6qA1 PRO 347 HD3 0.05 0.18 0.13 -0.04 3.65 3.97 1a6qA1 GLY 348 H 0.03 0.15 0.09 -0.55 8.43 8.15 1a6qA1 GLY 348 HA2 -0.00 -0.04 0.36 -0.51 4.01 3.82 1a6qA1 GLY 348 HA3 0.05 0.20 0.45 -0.51 4.01 4.20 1a6qA1 GLY 349 H -0.04 0.49 -0.53 -0.55 8.43 7.81 1a6qA1 GLY 349 HA2 -0.57 0.05 0.33 -0.51 4.01 3.31 1a6qA1 GLY 349 HA3 -0.75 0.02 0.18 -0.51 4.01 2.95 1a6qA1 GLU 350 H -0.02 0.65 -0.26 -0.55 8.60 8.42 1a6qA1 GLU 350 HA 0.00 0.09 0.10 -0.75 4.29 3.73 1a6qA1 GLU 350 HB2 -0.04 0.15 -0.31 -0.04 2.09 1.85 1a6qA1 GLU 350 HB3 -0.02 -0.18 0.16 -0.04 1.99 1.91 1a6qA1 GLU 350 HG2 -0.02 -0.06 -0.28 -0.04 2.34 1.94 1a6qA1 GLU 350 HG3 -0.02 0.02 -0.07 -0.04 2.34 2.23 1a6qA1 LEU 351 H -0.01 0.18 0.12 -0.55 8.37 8.11 1a6qA1 LEU 351 HA 0.01 0.09 0.38 -0.75 4.35 4.07 1a6qA1 LEU 351 HB2 -0.01 0.02 0.13 -0.04 1.64 1.74 1a6qA1 LEU 351 HB3 -0.01 0.04 -0.09 -0.04 1.64 1.53 1a6qA1 LEU 351 HG 0.01 0.02 -0.03 -0.04 1.64 1.60 1a6qA1 LEU 351 HD13 -0.00 0.01 -0.16 -0.04 0.93 0.74 1a6qA1 LEU 351 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1a6qA1 ALA 352 H -0.02 0.19 -0.11 -0.55 8.40 7.92 1a6qA1 ALA 352 HA 0.03 0.03 0.38 -0.75 4.34 4.03 1a6qA1 ALA 352 HB3 0.03 0.08 0.01 -0.04 1.41 1.49 1a6qA1 SER 353 H -0.03 0.49 -0.53 -0.55 8.46 7.84 1a6qA1 SER 353 HA 0.06 0.05 0.48 -0.75 4.49 4.32 1a6qA1 SER 353 HB2 0.24 -0.04 0.05 -0.04 3.95 4.16 1a6qA1 SER 353 HB3 -0.32 -0.06 -0.00 -0.04 3.93 3.51 1a6qA1 LYS 354 H 0.04 0.52 -0.59 -0.55 8.42 7.84 1a6qA1 LYS 354 HA 0.06 0.12 0.82 -0.75 4.32 4.57 1a6qA1 LYS 354 HB2 0.03 0.13 0.06 -0.04 1.87 2.04 1a6qA1 LYS 354 HB3 0.04 -0.08 0.12 -0.04 1.79 1.82 1a6qA1 LYS 354 HG2 0.05 0.15 -0.17 -0.04 1.46 1.45 1a6qA1 LYS 354 HG3 0.04 0.00 -0.08 -0.04 1.46 1.39 1a6qA1 LYS 354 HD2 0.08 0.16 -0.33 -0.04 1.69 1.56 1a6qA1 LYS 354 HD3 0.07 0.01 -0.12 -0.04 1.68 1.60 1a6qA1 LYS 354 HE2 0.04 0.03 -0.06 -0.04 2.99 2.96 1a6qA1 LYS 354 HE3 0.05 -0.10 0.04 -0.04 2.99 2.93 1a6qA1 ARG 355 H 0.04 0.42 -0.19 -0.55 8.46 8.18 1a6qA1 ARG 355 HA -0.09 0.04 0.40 -0.75 4.34 3.94 1a6qA1 ARG 355 HB2 -0.19 0.09 0.17 -0.04 1.90 1.93 1a6qA1 ARG 355 HB3 -0.39 0.06 0.09 -0.04 1.80 1.51 1a6qA1 ARG 355 HG2 -0.57 -0.05 -0.13 -0.04 1.67 0.87 1a6qA1 ARG 355 HG3 -0.29 -0.05 0.05 -0.04 1.67 1.34 1a6qA1 ARG 355 HD2 -0.40 0.05 0.03 -0.04 3.22 2.86 1a6qA1 ARG 355 HD3 -1.86 0.03 0.00 -0.04 3.22 1.35 1a6qA1 ASN 356 H 0.09 0.21 -0.24 -0.55 8.53 8.04 1a6qA1 ASN 356 HA 0.01 0.09 0.46 -0.75 4.76 4.57 1a6qA1 ASN 356 HB2 0.09 0.04 -0.01 -0.04 2.88 2.96 1a6qA1 ASN 356 HB3 0.06 0.02 -0.03 -0.04 2.79 2.80 1a6qA1 ASN 356 HD21 0.15 0.00 -0.04 -0.04 7.03 7.10 1a6qA1 ASN 356 HD22 0.11 0.01 -0.05 -0.04 7.74 7.77 1a6qA1 VAL 357 H 0.03 0.20 -0.34 -0.55 8.24 7.58 1a6qA1 VAL 357 HA 0.02 0.06 0.44 -0.75 4.13 3.90 1a6qA1 VAL 357 HB 0.03 0.19 0.15 -0.04 2.12 2.44 1a6qA1 VAL 357 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 1a6qA1 VAL 357 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 1a6qA1 ILE 358 H 0.00 0.44 -0.06 -0.55 8.25 8.08 1a6qA1 ILE 358 HA 0.02 0.05 0.33 -0.75 4.18 3.83 1a6qA1 ILE 358 HB -0.04 0.06 0.16 -0.04 1.89 2.02 1a6qA1 ILE 358 HG12 0.02 0.00 -0.01 -0.04 1.49 1.46 1a6qA1 ILE 358 HG13 0.01 0.05 0.05 -0.04 1.21 1.29 1a6qA1 ILE 358 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1a6qA1 ILE 358 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 1a6qA1 GLU 359 H -0.04 0.75 -0.05 -0.55 8.60 8.71 1a6qA1 GLU 359 HA 0.01 -0.01 0.42 -0.75 4.29 3.95 1a6qA1 GLU 359 HB2 -0.12 0.02 0.10 -0.04 2.09 2.04 1a6qA1 GLU 359 HB3 -0.04 0.04 0.11 -0.04 1.99 2.05 1a6qA1 GLU 359 HG2 0.00 0.01 -0.18 -0.04 2.34 2.13 1a6qA1 GLU 359 HG3 -0.05 -0.05 0.04 -0.04 2.34 2.24 1a6qA1 ALA 360 H 0.02 0.42 -0.41 -0.55 8.40 7.88 1a6qA1 ALA 360 HA 0.02 0.02 0.44 -0.75 4.34 4.07 1a6qA1 ALA 360 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1a6qA1 VAL 361 H 0.03 0.46 -0.15 -0.55 8.24 8.03 1a6qA1 VAL 361 HA -0.00 0.02 0.45 -0.75 4.13 3.85 1a6qA1 VAL 361 HB 0.04 0.10 0.14 -0.04 2.12 2.35 1a6qA1 VAL 361 HG13 -0.01 -0.00 -0.02 -0.04 0.97 0.90 1a6qA1 VAL 361 HG23 0.01 0.10 0.07 -0.04 0.95 1.09 1a6qA1 TYR 362 H 0.14 0.59 -0.04 -0.55 8.29 8.42 1a6qA1 TYR 362 HA -0.03 0.03 0.34 -0.75 4.56 4.14 1a6qA1 TYR 362 HB2 -0.03 0.02 0.08 -0.04 3.06 3.09 1a6qA1 TYR 362 HB3 -0.03 0.07 0.14 -0.04 2.98 3.12 1a6qA1 TYR 362 HD2 -0.02 0.04 -0.17 -0.04 7.15 6.95 1a6qA1 TYR 362 HE2 -0.01 0.18 -0.05 -0.04 6.85 6.93 1a6qA1 ASN 363 H 0.12 0.52 -0.34 -0.55 8.53 8.29 1a6qA1 ASN 363 HA 0.03 0.06 0.23 -0.75 4.76 4.33 1a6qA1 ASN 363 HB2 0.03 0.13 0.14 -0.04 2.88 3.14 1a6qA1 ASN 363 HB3 -0.00 -0.05 -0.08 -0.04 2.79 2.61 1a6qA1 ASN 363 HD21 0.03 -0.08 -0.04 -0.04 7.03 6.90 1a6qA1 ASN 363 HD22 0.02 -0.04 -0.03 -0.04 7.74 7.65 1a6qA1 ARG 364 H -0.04 0.38 -0.24 -0.55 8.46 8.00 1a6qA1 ARG 364 HA -0.08 -0.01 0.49 -0.75 4.34 3.99 1a6qA1 ARG 364 HB2 -0.05 0.13 0.18 -0.04 1.90 2.12 1a6qA1 ARG 364 HB3 -0.05 -0.07 0.03 -0.04 1.80 1.66 1a6qA1 ARG 364 HG2 -0.03 -0.07 0.05 -0.04 1.67 1.57 1a6qA1 ARG 364 HG3 -0.02 0.30 0.12 -0.04 1.67 2.03 1a6qA1 ARG 364 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 1a6qA1 ARG 364 HD3 -0.02 -0.06 -0.00 -0.04 3.22 3.09 1a6qA1 LEU 365 H -0.13 0.46 -0.15 -0.55 8.37 8.00 1a6qA1 LEU 365 HA -0.12 0.02 0.51 -0.75 4.35 4.00 1a6qA1 LEU 365 HB2 -0.24 0.09 0.06 -0.04 1.64 1.51 1a6qA1 LEU 365 HB3 -0.16 -0.03 0.00 -0.04 1.64 1.41 1a6qA1 LEU 365 HG -0.08 0.10 0.01 -0.04 1.64 1.63 1a6qA1 LEU 365 HD13 -0.07 -0.02 -0.15 -0.04 0.93 0.65 1a6qA1 LEU 365 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 1a6qA1 ASN 366 H -0.31 0.50 -0.21 -0.55 8.53 7.97 1a6qA1 ASN 366 HA -0.21 0.09 0.72 -0.75 4.76 4.61 1a6qA1 ASN 366 HB2 -0.49 0.03 -0.08 -0.04 2.88 2.30 1a6qA1 ASN 366 HB3 -0.75 0.00 0.12 -0.04 2.79 2.12 1a6qA1 ASN 366 HD21 0.06 -0.01 -0.02 -0.04 7.03 7.02 1a6qA1 ASN 366 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 1a6qA1 PRO 367 HA -0.16 0.12 0.46 -0.51 4.44 4.35 1a6qA1 PRO 367 HB2 -0.49 -0.08 0.01 -0.04 2.28 1.68 1a6qA1 PRO 367 HB3 -0.25 0.11 0.14 -0.04 2.02 1.98 1a6qA1 PRO 367 HG2 -1.18 -0.09 0.01 -0.04 2.03 0.72 1a6qA1 PRO 367 HG3 -0.42 0.03 0.03 -0.04 2.03 1.64 1a6qA1 PRO 367 HD2 -0.29 0.12 -0.19 -0.04 3.68 3.28 1a6qA1 PRO 367 HD3 -0.24 0.38 -0.38 -0.04 3.65 3.37 1a6qA1 TYR 368 H -0.32 0.10 -0.41 -0.55 8.29 7.10 1a6qA1 TYR 368 HA 0.00 0.19 0.61 -0.75 4.56 4.62 1a6qA1 TYR 368 HB2 -0.01 0.04 0.03 -0.04 3.06 3.07 1a6qA1 TYR 368 HB3 -0.00 -0.02 0.03 -0.04 2.98 2.96 1a6qA1 TYR 368 HD2 -0.01 0.05 -0.09 -0.04 7.15 7.06 1a6qA1 TYR 368 HE2 -0.01 -0.00 -0.04 -0.04 6.85 6.75