============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 10 0.900 14.519 12.158 24.669 -99.200 -91.000 TYR 13 0.840 14.006 13.492 15.563 -99.200 -91.000 TYR 15 0.840 10.941 17.925 25.199 -99.200 -91.000 PHE 17 1.000 2.109 17.979 28.014 -99.200 -91.000 TRP 18 1.040 0.367 25.047 24.221 -99.200 -91.000 TRP6 18 1.020 -1.862 24.993 23.418 -99.200 -91.000 HIS 31 0.900 14.161 4.704 19.286 -99.200 -91.000 PHE 35 1.000 5.505 11.980 20.053 -99.200 -91.000 TRP 39 1.040 -5.872 12.965 24.144 -99.200 -91.000 TRP6 39 1.020 -4.695 11.609 22.618 -99.200 -91.000 PHE 47 1.000 0.331 14.505 24.101 -99.200 -91.000 PHE 53 1.000 13.519 23.972 10.374 -99.200 -91.000 HIS 59 0.900 9.025 25.415 0.849 -99.200 -91.000 TYR 69 0.840 3.381 8.731 9.701 -99.200 -91.000 PHE 73 1.000 -4.634 9.237 15.830 -99.200 -91.000 TYR 80 0.840 -7.191 17.562 14.076 -99.200 -91.000 TYR 84 0.840 1.234 22.193 15.068 -99.200 -91.000 TRP 86 1.040 3.314 27.027 14.969 -99.200 -91.000 TRP6 86 1.020 1.545 28.537 15.262 -99.200 -91.000 TYR 94 0.840 3.767 23.375 8.601 -99.200 -91.000 TYR 95 0.840 -3.154 21.409 12.423 -99.200 -91.000 TRP 100 1.040 -10.323 11.626 10.320 -99.200 -91.000 TRP6 100 1.020 -9.273 11.390 8.224 -99.200 -91.000 TRP 103 1.040 -15.293 17.220 12.655 -99.200 -91.000 TRP6 103 1.020 -13.709 18.964 12.626 -99.200 -91.000 TYR 121 0.840 -2.182 13.738 2.040 -99.200 -91.000 TYR 124 0.840 -10.080 20.906 3.712 -99.200 -91.000 PHE 140 1.000 -2.709 31.190 14.759 -99.200 -91.000 TYR 143 0.840 -1.206 28.738 4.771 -99.200 -91.000 TRP 144 1.040 -6.338 23.086 8.247 -99.200 -91.000 TRP6 144 1.020 -6.502 21.788 10.194 -99.200 -91.000 HIS 161 0.900 1.163 17.352 1.760 -99.200 -91.000 PHE 162 1.000 6.183 22.973 4.225 -99.200 -91.000 TRP 165 1.040 -0.498 23.363 1.808 -99.200 -91.000 TRP6 165 1.020 0.616 23.087 3.864 -99.200 -91.000 TYR 176 0.840 8.652 28.444 16.195 -99.200 -91.000 TYR 185 0.840 -11.314 21.353 20.455 -99.200 -91.000 TYR 194 0.840 5.076 2.065 14.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qh6A1 ILE 2 HA -0.04 0.00 0.33 -0.75 4.18 3.73 1qh6A1 ILE 2 HB -0.02 -0.03 0.07 -0.04 1.89 1.87 1qh6A1 ILE 2 HG12 -0.01 -0.01 0.00 -0.04 1.49 1.43 1qh6A1 ILE 2 HG13 -0.02 -0.02 0.07 -0.04 1.21 1.19 1qh6A1 ILE 2 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.74 1qh6A1 ILE 2 HD13 -0.01 -0.00 0.03 -0.04 0.88 0.85 1qh6A1 VAL 3 H -0.01 0.67 0.27 -0.55 8.24 8.63 1qh6A1 VAL 3 HA -0.12 0.14 0.97 -0.75 4.13 4.37 1qh6A1 VAL 3 HB 0.06 -0.04 0.17 -0.04 2.12 2.27 1qh6A1 VAL 3 HG13 -0.14 -0.02 -0.03 -0.04 0.97 0.75 1qh6A1 VAL 3 HG23 -0.17 0.02 -0.18 -0.04 0.95 0.58 1qh6A1 THR 4 H -0.24 0.18 0.13 -0.55 8.28 7.80 1qh6A1 THR 4 HA -0.13 0.29 0.96 -0.75 4.39 4.76 1qh6A1 THR 4 HB 0.01 0.08 0.30 -0.04 4.32 4.66 1qh6A1 THR 4 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 1qh6A1 ASP 5 H -0.77 0.22 0.09 -0.55 8.40 7.39 1qh6A1 ASP 5 HA -0.36 0.14 0.55 -0.75 4.63 4.20 1qh6A1 ASP 5 HB2 -0.17 -0.02 -0.21 -0.04 2.71 2.27 1qh6A1 ASP 5 HB3 -0.16 0.08 -0.04 -0.04 2.70 2.54 1qh6A1 ASN 6 H -0.04 0.10 0.10 -0.55 8.53 8.14 1qh6A1 ASN 6 HA 0.26 0.21 0.38 -0.75 4.76 4.85 1qh6A1 ASN 6 HB2 0.03 -0.03 0.15 -0.04 2.88 2.99 1qh6A1 ASN 6 HB3 0.14 0.04 0.03 -0.04 2.79 2.96 1qh6A1 ASN 6 HD21 -0.30 0.28 0.16 -0.04 7.03 7.13 1qh6A1 ASN 6 HD22 0.06 -0.03 0.07 -0.04 7.74 7.80 1qh6A1 SER 7 H 0.19 0.51 0.43 -0.55 8.46 9.05 1qh6A1 SER 7 HA 0.05 0.06 0.77 -0.75 4.49 4.61 1qh6A1 SER 7 HB2 0.03 0.11 -0.22 -0.04 3.95 3.82 1qh6A1 SER 7 HB3 0.20 -0.06 0.02 -0.04 3.93 4.04 1qh6A1 ILE 8 H -0.03 0.26 0.22 -0.55 8.25 8.15 1qh6A1 ILE 8 HA -0.30 0.31 1.03 -0.75 4.18 4.47 1qh6A1 ILE 8 HB -0.07 -0.04 0.12 -0.04 1.89 1.85 1qh6A1 ILE 8 HG12 -0.02 0.05 -0.03 -0.04 1.49 1.44 1qh6A1 ILE 8 HG13 0.02 -0.09 -0.34 -0.04 1.21 0.76 1qh6A1 ILE 8 HG23 -0.14 0.01 -0.09 -0.04 0.93 0.67 1qh6A1 ILE 8 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.77 1qh6A1 GLY 9 H -0.89 0.69 0.32 -0.55 8.43 8.01 1qh6A1 GLY 9 HA2 -0.16 0.07 0.52 -0.51 4.01 3.94 1qh6A1 GLY 9 HA3 -0.17 0.04 0.34 -0.51 4.01 3.71 1qh6A1 ASN 10 H 0.10 0.25 0.20 -0.55 8.53 8.53 1qh6A1 ASN 10 HA 0.12 0.35 0.97 -0.75 4.76 5.45 1qh6A1 ASN 10 HB2 -0.01 -0.00 -0.15 -0.04 2.88 2.68 1qh6A1 ASN 10 HB3 0.04 -0.03 0.06 -0.04 2.79 2.83 1qh6A1 ASN 10 HD21 -0.04 0.16 -0.38 -0.04 7.03 6.73 1qh6A1 ASN 10 HD22 -0.04 -0.03 -0.21 -0.04 7.74 7.42 1qh6A1 HIS 11 H 0.31 0.80 0.22 -0.55 8.41 9.19 1qh6A1 HIS 11 HA 0.12 0.07 0.86 -0.75 4.63 4.92 1qh6A1 HIS 11 HB2 0.06 0.02 -0.10 -0.04 3.26 3.20 1qh6A1 HIS 11 HB3 0.12 0.05 0.07 -0.04 3.20 3.41 1qh6A1 HIS 11 HD2 0.01 -0.02 0.04 -0.04 6.97 6.95 1qh6A1 HIS 11 HE1 0.03 0.11 -0.52 -0.04 7.75 7.34 1qh6A1 ASP 12 H -0.21 0.17 0.12 -0.55 8.40 7.93 1qh6A1 ASP 12 HA -0.09 0.01 0.35 -0.75 4.63 4.15 1qh6A1 ASP 12 HB2 -0.62 0.04 -0.17 -0.04 2.71 1.93 1qh6A1 ASP 12 HB3 -0.04 0.24 0.17 -0.04 2.70 3.03 1qh6A1 GLY 13 H 0.03 0.04 -0.24 -0.55 8.43 7.71 1qh6A1 GLY 13 HA2 0.01 -0.00 0.26 -0.51 4.01 3.76 1qh6A1 GLY 13 HA3 0.04 0.00 0.52 -0.51 4.01 4.06 1qh6A1 TYR 14 H 0.29 0.56 -0.35 -0.55 8.29 8.24 1qh6A1 TYR 14 HA 0.03 0.19 0.95 -0.75 4.56 4.97 1qh6A1 TYR 14 HB2 0.12 0.30 0.07 -0.04 3.06 3.51 1qh6A1 TYR 14 HB3 0.11 -0.06 -0.01 -0.04 2.98 2.99 1qh6A1 TYR 14 HD2 0.07 0.05 -0.26 -0.04 7.15 6.96 1qh6A1 TYR 14 HE2 0.06 -0.03 -0.03 -0.04 6.85 6.81 1qh6A1 ASP 15 H -0.02 0.59 0.39 -0.55 8.40 8.82 1qh6A1 ASP 15 HA -0.00 0.20 0.89 -0.75 4.63 4.96 1qh6A1 ASP 15 HB2 -0.08 -0.10 0.05 -0.04 2.71 2.54 1qh6A1 ASP 15 HB3 -0.10 0.05 0.05 -0.04 2.70 2.66 1qh6A1 TYR 16 H -0.00 0.48 0.35 -0.55 8.29 8.56 1qh6A1 TYR 16 HA 0.02 0.31 1.13 -0.75 4.56 5.27 1qh6A1 TYR 16 HB2 -0.03 0.05 0.05 -0.04 3.06 3.09 1qh6A1 TYR 16 HB3 0.07 0.02 0.01 -0.04 2.98 3.03 1qh6A1 TYR 16 HD2 0.08 0.01 -0.38 -0.04 7.15 6.82 1qh6A1 TYR 16 HE2 0.06 0.01 -0.31 -0.04 6.85 6.56 1qh6A1 GLU 17 H 0.12 0.54 0.29 -0.55 8.60 9.00 1qh6A1 GLU 17 HA 0.01 0.31 0.95 -0.75 4.29 4.80 1qh6A1 GLU 17 HB2 -0.01 0.01 -0.23 -0.04 2.09 1.82 1qh6A1 GLU 17 HB3 0.06 -0.07 -0.17 -0.04 1.99 1.77 1qh6A1 GLU 17 HG2 0.15 -0.06 -0.45 -0.04 2.34 1.94 1qh6A1 GLU 17 HG3 0.11 0.18 0.00 -0.04 2.34 2.60 1qh6A1 PHE 18 H 0.28 0.67 0.34 -0.55 8.34 9.08 1qh6A1 PHE 18 HA -0.01 0.22 0.91 -0.75 4.62 4.98 1qh6A1 PHE 18 HB2 0.13 -0.01 -0.02 -0.04 3.15 3.21 1qh6A1 PHE 18 HB3 0.10 0.01 0.16 -0.04 3.06 3.29 1qh6A1 PHE 18 HD2 0.08 -0.05 -0.49 -0.04 7.28 6.77 1qh6A1 PHE 18 HE2 0.06 -0.02 -0.43 -0.04 7.38 6.95 1qh6A1 PHE 18 HZ 0.02 0.05 -0.27 -0.04 7.32 7.07 1qh6A1 TRP 19 H -0.27 0.68 0.24 -0.55 7.97 8.08 1qh6A1 TRP 19 HA 0.08 0.11 0.81 -0.75 4.62 4.86 1qh6A1 TRP 19 HB2 -0.02 0.03 -0.17 -0.04 3.23 3.03 1qh6A1 TRP 19 HB3 -0.10 -0.03 -0.04 -0.04 3.23 3.01 1qh6A1 TRP 19 HD1 0.01 0.01 0.00 -0.04 7.22 7.21 1qh6A1 TRP 19 HE1 0.01 -0.02 -0.08 -0.04 10.20 10.07 1qh6A1 TRP 19 HE3 -0.09 -0.07 -0.36 -0.04 7.59 7.04 1qh6A1 TRP 19 HZ2 0.04 -0.02 -0.13 -0.04 7.44 7.29 1qh6A1 TRP 19 HZ3 0.03 -0.02 -0.27 -0.04 7.13 6.82 1qh6A1 TRP 19 HH2 0.07 -0.01 -0.12 -0.04 7.19 7.09 1qh6A1 LYS 20 H -0.90 0.27 0.18 -0.55 8.42 7.42 1qh6A1 LYS 20 HA -1.01 0.25 0.75 -0.75 4.32 3.55 1qh6A1 LYS 20 HB2 -0.37 0.13 0.17 -0.04 1.87 1.76 1qh6A1 LYS 20 HB3 -0.47 -0.08 -0.07 -0.04 1.79 1.13 1qh6A1 LYS 20 HG2 -0.05 -0.20 -0.06 -0.04 1.46 1.11 1qh6A1 LYS 20 HG3 -0.21 0.22 -0.23 -0.04 1.46 1.20 1qh6A1 LYS 20 HD2 0.18 -0.08 -0.19 -0.04 1.69 1.56 1qh6A1 LYS 20 HD3 0.14 -0.02 -0.08 -0.04 1.68 1.68 1qh6A1 LYS 20 HE2 -0.09 -0.04 -0.17 -0.04 2.99 2.65 1qh6A1 LYS 20 HE3 0.06 -0.13 -0.35 -0.04 2.99 2.53 1qh6A1 ASP 21 H -0.66 0.33 0.25 -0.55 8.40 7.77 1qh6A1 ASP 21 HA -0.33 0.13 0.79 -0.75 4.63 4.46 1qh6A1 ASP 21 HB2 -0.04 -0.09 0.24 -0.04 2.71 2.78 1qh6A1 ASP 21 HB3 -0.04 0.01 0.12 -0.04 2.70 2.75 1qh6A1 SER 22 H -0.07 0.07 0.17 -0.55 8.46 8.08 1qh6A1 SER 22 HA -0.07 0.08 0.42 -0.75 4.49 4.16 1qh6A1 SER 22 HB2 -0.03 0.01 0.08 -0.04 3.95 3.98 1qh6A1 SER 22 HB3 -0.03 0.01 0.14 -0.04 3.93 4.00 1qh6A1 GLY 23 H -0.04 0.09 0.17 -0.55 8.43 8.11 1qh6A1 GLY 23 HA2 -0.02 -0.05 0.43 -0.51 4.01 3.87 1qh6A1 GLY 23 HA3 -0.03 0.12 0.59 -0.51 4.01 4.18 1qh6A1 GLY 24 H -0.00 0.01 0.18 -0.55 8.43 8.06 1qh6A1 GLY 24 HA2 0.02 -0.04 0.31 -0.51 4.01 3.79 1qh6A1 GLY 24 HA3 0.03 0.17 0.27 -0.51 4.01 3.96 1qh6A1 SER 25 H 0.09 0.52 0.32 -0.55 8.46 8.85 1qh6A1 SER 25 HA 0.11 0.19 0.71 -0.75 4.49 4.74 1qh6A1 SER 25 HB2 0.10 0.03 0.03 -0.04 3.95 4.07 1qh6A1 SER 25 HB3 0.06 0.05 -0.17 -0.04 3.93 3.82 1qh6A1 GLY 26 H 0.27 0.37 0.22 -0.55 8.43 8.74 1qh6A1 GLY 26 HA2 0.41 0.23 0.90 -0.51 4.01 5.03 1qh6A1 GLY 26 HA3 0.41 -0.00 0.26 -0.51 4.01 4.17 1qh6A1 THR 27 H 0.39 0.64 0.34 -0.55 8.28 9.10 1qh6A1 THR 27 HA 0.30 0.26 0.98 -0.75 4.39 5.18 1qh6A1 THR 27 HB 0.12 -0.06 0.06 -0.04 4.32 4.39 1qh6A1 THR 27 HG23 0.08 -0.01 -0.22 -0.04 1.22 1.03 1qh6A1 MET 28 H 0.30 0.86 0.35 -0.55 8.47 9.44 1qh6A1 MET 28 HA 0.10 0.32 1.09 -0.75 4.52 5.28 1qh6A1 MET 28 HB2 0.73 -0.06 -0.01 -0.04 2.15 2.76 1qh6A1 MET 28 HB3 0.38 -0.01 0.17 -0.04 2.03 2.53 1qh6A1 MET 28 HG2 0.06 -0.03 -0.27 -0.04 2.63 2.35 1qh6A1 MET 28 HG3 0.14 0.06 -0.02 -0.04 2.56 2.69 1qh6A1 MET 28 HE3 -0.56 0.02 -0.13 -0.04 2.10 1.38 1qh6A1 ILE 29 H 0.09 0.55 0.29 -0.55 8.25 8.63 1qh6A1 ILE 29 HA -0.02 0.17 0.93 -0.75 4.18 4.51 1qh6A1 ILE 29 HB 0.04 -0.10 0.14 -0.04 1.89 1.93 1qh6A1 ILE 29 HG12 0.01 0.07 -0.06 -0.04 1.49 1.47 1qh6A1 ILE 29 HG13 0.04 -0.06 -0.43 -0.04 1.21 0.71 1qh6A1 ILE 29 HG23 0.00 0.02 -0.17 -0.04 0.93 0.74 1qh6A1 ILE 29 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 1qh6A1 LEU 30 H -0.17 0.23 0.07 -0.55 8.37 7.96 1qh6A1 LEU 30 HA -0.08 0.12 0.66 -0.75 4.35 4.30 1qh6A1 LEU 30 HB2 -0.82 -0.02 0.14 -0.04 1.64 0.89 1qh6A1 LEU 30 HB3 -0.83 0.10 0.02 -0.04 1.64 0.89 1qh6A1 LEU 30 HG -0.36 -0.01 -0.05 -0.04 1.64 1.17 1qh6A1 LEU 30 HD13 -0.92 -0.00 -0.09 -0.04 0.93 -0.12 1qh6A1 LEU 30 HD23 -0.30 0.00 -0.16 -0.04 0.89 0.38 1qh6A1 ASN 31 H 0.05 0.43 0.19 -0.55 8.53 8.66 1qh6A1 ASN 31 HA 0.11 0.09 0.65 -0.75 4.76 4.85 1qh6A1 ASN 31 HB2 -0.01 0.02 -0.27 -0.04 2.88 2.58 1qh6A1 ASN 31 HB3 0.06 -0.12 0.07 -0.04 2.79 2.76 1qh6A1 ASN 31 HD21 0.04 -0.04 -0.12 -0.04 7.03 6.86 1qh6A1 ASN 31 HD22 0.02 0.01 -0.18 -0.04 7.74 7.55 1qh6A1 HIS 32 H 0.21 0.04 0.08 -0.55 8.41 8.19 1qh6A1 HIS 32 HA 0.09 0.04 0.45 -0.75 4.63 4.45 1qh6A1 HIS 32 HB2 0.04 -0.00 0.10 -0.04 3.26 3.36 1qh6A1 HIS 32 HB3 0.05 -0.01 0.14 -0.04 3.20 3.35 1qh6A1 HIS 32 HD2 0.04 -0.01 0.06 -0.04 6.97 7.02 1qh6A1 HIS 32 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71 1qh6A1 GLY 33 H 0.09 0.06 0.23 -0.55 8.43 8.26 1qh6A1 GLY 33 HA2 0.11 0.17 0.46 -0.51 4.01 4.24 1qh6A1 GLY 33 HA3 0.01 -0.07 0.38 -0.51 4.01 3.83 1qh6A1 GLY 34 H -0.45 0.11 0.27 -0.55 8.43 7.81 1qh6A1 GLY 34 HA2 -0.94 0.07 0.58 -0.51 4.01 3.20 1qh6A1 GLY 34 HA3 -0.94 0.10 0.43 -0.51 4.01 3.09 1qh6A1 THR 35 H -0.27 0.47 -0.32 -0.55 8.28 7.61 1qh6A1 THR 35 HA -0.14 0.08 0.63 -0.75 4.39 4.21 1qh6A1 THR 35 HB -0.17 0.23 0.15 -0.04 4.32 4.49 1qh6A1 THR 35 HG23 -0.30 -0.03 -0.21 -0.04 1.22 0.64 1qh6A1 PHE 36 H -0.24 0.50 0.35 -0.55 8.34 8.39 1qh6A1 PHE 36 HA -0.04 0.07 0.66 -0.75 4.62 4.56 1qh6A1 PHE 36 HB2 -0.01 0.05 0.04 -0.04 3.15 3.18 1qh6A1 PHE 36 HB3 -0.01 0.17 -0.19 -0.04 3.06 2.98 1qh6A1 PHE 36 HD2 -0.01 0.16 -0.38 -0.04 7.28 7.00 1qh6A1 PHE 36 HE2 0.04 -0.00 -0.13 -0.04 7.38 7.25 1qh6A1 PHE 36 HZ 0.07 0.01 -0.18 -0.04 7.32 7.18 1qh6A1 SER 37 H 0.15 0.51 0.40 -0.55 8.46 8.97 1qh6A1 SER 37 HA -0.04 0.15 1.20 -0.75 4.49 5.05 1qh6A1 SER 37 HB2 0.01 0.05 0.20 -0.04 3.95 4.17 1qh6A1 SER 37 HB3 0.02 -0.03 0.08 -0.04 3.93 3.96 1qh6A1 ALA 38 H 0.01 0.72 0.46 -0.55 8.40 9.04 1qh6A1 ALA 38 HA -0.22 0.36 1.01 -0.75 4.34 4.73 1qh6A1 ALA 38 HB3 -0.77 -0.02 -0.09 -0.04 1.41 0.50 1qh6A1 GLN 39 H -0.02 0.50 0.32 -0.55 8.47 8.72 1qh6A1 GLN 39 HA -0.03 0.23 1.02 -0.75 4.36 4.83 1qh6A1 GLN 39 HB2 0.01 -0.03 -0.16 -0.04 2.15 1.92 1qh6A1 GLN 39 HB3 0.07 -0.06 0.10 -0.04 2.02 2.09 1qh6A1 GLN 39 HG2 -0.06 0.02 -0.01 -0.04 2.40 2.31 1qh6A1 GLN 39 HG3 -0.11 0.04 0.11 -0.04 2.39 2.38 1qh6A1 GLN 39 HE21 -0.02 -0.02 -0.06 -0.04 6.97 6.83 1qh6A1 GLN 39 HE22 -0.04 0.01 -0.07 -0.04 7.69 7.55 1qh6A1 TRP 40 H -0.35 0.69 0.38 -0.55 7.97 8.15 1qh6A1 TRP 40 HA 0.14 0.26 0.86 -0.75 4.62 5.13 1qh6A1 TRP 40 HB2 0.11 0.06 0.07 -0.04 3.23 3.43 1qh6A1 TRP 40 HB3 0.37 0.01 -0.12 -0.04 3.23 3.44 1qh6A1 TRP 40 HD1 0.04 0.19 -0.35 -0.04 7.22 7.07 1qh6A1 TRP 40 HE1 0.05 0.05 -0.63 -0.04 10.20 9.63 1qh6A1 TRP 40 HE3 0.07 -0.07 -0.56 -0.04 7.59 6.99 1qh6A1 TRP 40 HZ2 0.06 0.03 -0.36 -0.04 7.44 7.12 1qh6A1 TRP 40 HZ3 0.05 -0.01 -0.51 -0.04 7.13 6.61 1qh6A1 TRP 40 HH2 0.11 0.04 -0.42 -0.04 7.19 6.88 1qh6A1 ASN 41 H 0.23 0.72 0.29 -0.55 8.53 9.22 1qh6A1 ASN 41 HA -0.03 0.00 0.87 -0.75 4.76 4.86 1qh6A1 ASN 41 HB2 -0.02 0.06 -0.22 -0.04 2.88 2.65 1qh6A1 ASN 41 HB3 0.04 -0.01 0.05 -0.04 2.79 2.83 1qh6A1 ASN 41 HD21 -0.04 0.00 0.03 -0.04 7.03 6.98 1qh6A1 ASN 41 HD22 -0.08 0.03 0.14 -0.04 7.74 7.78 1qh6A1 ASN 42 H 0.04 0.15 0.01 -0.55 8.53 8.18 1qh6A1 ASN 42 HA 0.03 0.06 0.27 -0.75 4.76 4.36 1qh6A1 ASN 42 HB2 0.02 0.03 -0.27 -0.04 2.88 2.62 1qh6A1 ASN 42 HB3 0.00 0.02 0.14 -0.04 2.79 2.91 1qh6A1 ASN 42 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 1qh6A1 ASN 42 HD22 -0.00 0.00 -0.06 -0.04 7.74 7.64 1qh6A1 VAL 43 H 0.15 0.25 -0.13 -0.55 8.24 7.96 1qh6A1 VAL 43 HA -0.00 0.29 0.46 -0.75 4.13 4.13 1qh6A1 VAL 43 HB -0.06 0.01 -0.23 -0.04 2.12 1.80 1qh6A1 VAL 43 HG13 0.15 -0.02 -0.17 -0.04 0.97 0.89 1qh6A1 VAL 43 HG23 0.03 0.03 -0.49 -0.04 0.95 0.48 1qh6A1 ASN 44 H -0.08 0.31 0.01 -0.55 8.53 8.23 1qh6A1 ASN 44 HA -0.20 0.12 0.81 -0.75 4.76 4.73 1qh6A1 ASN 44 HB2 -0.07 0.10 0.14 -0.04 2.88 3.00 1qh6A1 ASN 44 HB3 -0.06 -0.08 0.20 -0.04 2.79 2.81 1qh6A1 ASN 44 HD21 0.14 0.00 -0.05 -0.04 7.03 7.08 1qh6A1 ASN 44 HD22 0.07 -0.05 -0.02 -0.04 7.74 7.71 1qh6A1 ASN 45 H -0.09 0.16 0.14 -0.55 8.53 8.20 1qh6A1 ASN 45 HA 0.07 0.37 0.99 -0.75 4.76 5.45 1qh6A1 ASN 45 HB2 0.32 -0.02 -0.16 -0.04 2.88 2.98 1qh6A1 ASN 45 HB3 0.25 -0.10 0.04 -0.04 2.79 2.94 1qh6A1 ASN 45 HD21 0.22 -0.07 -0.14 -0.04 7.03 7.01 1qh6A1 ASN 45 HD22 0.19 0.35 0.17 -0.04 7.74 8.40 1qh6A1 ILE 46 H -0.12 0.67 0.27 -0.55 8.25 8.52 1qh6A1 ILE 46 HA -0.37 0.29 1.03 -0.75 4.18 4.38 1qh6A1 ILE 46 HB -0.31 -0.01 -0.21 -0.04 1.89 1.32 1qh6A1 ILE 46 HG12 -1.52 -0.03 -0.25 -0.04 1.49 -0.35 1qh6A1 ILE 46 HG13 -0.92 0.15 -0.00 -0.04 1.21 0.40 1qh6A1 ILE 46 HG23 -0.46 -0.02 -0.16 -0.04 0.93 0.25 1qh6A1 ILE 46 HD13 -0.44 -0.01 -0.19 -0.04 0.88 0.20 1qh6A1 LEU 47 H -0.36 0.82 0.35 -0.55 8.37 8.63 1qh6A1 LEU 47 HA -0.28 0.29 0.96 -0.75 4.35 4.56 1qh6A1 LEU 47 HB2 0.03 -0.05 -0.03 -0.04 1.64 1.55 1qh6A1 LEU 47 HB3 -0.21 0.02 -0.18 -0.04 1.64 1.23 1qh6A1 LEU 47 HG -0.14 0.03 -0.03 -0.04 1.64 1.45 1qh6A1 LEU 47 HD13 0.18 -0.01 -0.41 -0.04 0.93 0.65 1qh6A1 LEU 47 HD23 -0.60 -0.01 -0.21 -0.04 0.89 0.03 1qh6A1 PHE 48 H -0.01 0.65 0.30 -0.55 8.34 8.72 1qh6A1 PHE 48 HA -0.15 0.25 1.01 -0.75 4.62 4.97 1qh6A1 PHE 48 HB2 0.09 -0.09 0.09 -0.04 3.15 3.20 1qh6A1 PHE 48 HB3 -0.16 0.05 -0.04 -0.04 3.06 2.86 1qh6A1 PHE 48 HD2 -0.09 0.07 -0.12 -0.04 7.28 7.11 1qh6A1 PHE 48 HE2 -0.17 -0.02 -0.33 -0.04 7.38 6.81 1qh6A1 PHE 48 HZ 0.16 0.06 -0.17 -0.04 7.32 7.33 1qh6A1 ARG 49 H -0.12 0.50 0.31 -0.55 8.46 8.59 1qh6A1 ARG 49 HA -0.07 0.23 0.86 -0.75 4.34 4.61 1qh6A1 ARG 49 HB2 0.07 0.05 -0.24 -0.04 1.90 1.74 1qh6A1 ARG 49 HB3 -0.02 -0.04 -0.51 -0.04 1.80 1.19 1qh6A1 ARG 49 HG2 0.02 -0.01 -0.08 -0.04 1.67 1.56 1qh6A1 ARG 49 HG3 0.08 -0.01 -0.38 -0.04 1.67 1.32 1qh6A1 ARG 49 HD2 0.01 0.01 -0.34 -0.04 3.22 2.85 1qh6A1 ARG 49 HD3 -0.01 -0.00 -0.36 -0.04 3.22 2.81 1qh6A1 LYS 50 H 0.18 0.52 0.23 -0.55 8.42 8.79 1qh6A1 LYS 50 HA 0.15 0.27 0.79 -0.75 4.32 4.78 1qh6A1 LYS 50 HB2 0.28 0.04 0.05 -0.04 1.87 2.19 1qh6A1 LYS 50 HB3 0.19 -0.04 0.12 -0.04 1.79 2.03 1qh6A1 LYS 50 HG2 0.25 -0.03 -0.10 -0.04 1.46 1.55 1qh6A1 LYS 50 HG3 0.05 -0.05 -0.08 -0.04 1.46 1.33 1qh6A1 LYS 50 HD2 0.23 0.07 -0.39 -0.04 1.69 1.56 1qh6A1 LYS 50 HD3 0.08 -0.01 0.04 -0.04 1.68 1.74 1qh6A1 LYS 50 HE2 0.32 -0.10 0.02 -0.04 2.99 3.19 1qh6A1 LYS 50 HE3 0.10 -0.17 -0.04 -0.04 2.99 2.83 1qh6A1 GLY 51 H 0.18 0.69 0.19 -0.55 8.43 8.95 1qh6A1 GLY 51 HA2 0.30 0.01 0.41 -0.51 4.01 4.22 1qh6A1 GLY 51 HA3 0.15 0.12 0.81 -0.51 4.01 4.58 1qh6A1 LYS 52 H -0.00 0.66 0.42 -0.55 8.42 8.94 1qh6A1 LYS 52 HA -0.24 0.16 1.18 -0.75 4.32 4.66 1qh6A1 LYS 52 HB2 -0.25 0.01 -0.03 -0.04 1.87 1.55 1qh6A1 LYS 52 HB3 -0.32 -0.08 0.11 -0.04 1.79 1.46 1qh6A1 LYS 52 HG2 -0.66 -0.04 -0.12 -0.04 1.46 0.61 1qh6A1 LYS 52 HG3 -1.54 -0.01 -0.53 -0.04 1.46 -0.66 1qh6A1 LYS 52 HD2 -0.38 0.02 0.12 -0.04 1.69 1.40 1qh6A1 LYS 52 HD3 -0.30 0.00 0.06 -0.04 1.68 1.40 1qh6A1 LYS 52 HE2 -0.18 -0.03 -0.01 -0.04 2.99 2.73 1qh6A1 LYS 52 HE3 -0.39 -0.03 -0.03 -0.04 2.99 2.50 1qh6A1 LYS 53 H -0.29 0.17 0.22 -0.55 8.42 7.97 1qh6A1 LYS 53 HA -0.29 0.22 0.97 -0.75 4.32 4.47 1qh6A1 LYS 53 HB2 -0.24 -0.05 0.13 -0.04 1.87 1.67 1qh6A1 LYS 53 HB3 -0.37 0.10 0.06 -0.04 1.79 1.53 1qh6A1 LYS 53 HG2 -0.30 0.07 0.03 -0.04 1.46 1.22 1qh6A1 LYS 53 HG3 -0.14 -0.07 -0.16 -0.04 1.46 1.04 1qh6A1 LYS 53 HD2 -0.16 -0.01 -0.06 -0.04 1.69 1.43 1qh6A1 LYS 53 HD3 -0.31 0.04 -0.03 -0.04 1.68 1.34 1qh6A1 LYS 53 HE2 0.00 -0.00 -0.10 -0.04 2.99 2.86 1qh6A1 LYS 53 HE3 0.08 -0.03 -0.12 -0.04 2.99 2.88 1qh6A1 PHE 54 H -0.09 0.64 0.15 -0.55 8.34 8.49 1qh6A1 PHE 54 HA -0.08 0.18 0.83 -0.75 4.62 4.80 1qh6A1 PHE 54 HB2 -0.03 0.12 -0.33 -0.04 3.15 2.87 1qh6A1 PHE 54 HB3 -0.02 -0.14 0.02 -0.04 3.06 2.88 1qh6A1 PHE 54 HD2 0.01 -0.03 -0.34 -0.04 7.28 6.87 1qh6A1 PHE 54 HE2 0.06 -0.00 -0.16 -0.04 7.38 7.23 1qh6A1 PHE 54 HZ 0.06 -0.01 -0.13 -0.04 7.32 7.19 1qh6A1 ASN 55 H 0.13 0.11 0.13 -0.55 8.53 8.35 1qh6A1 ASN 55 HA -0.01 0.23 0.41 -0.75 4.76 4.64 1qh6A1 ASN 55 HB2 0.01 0.05 0.14 -0.04 2.88 3.04 1qh6A1 ASN 55 HB3 0.01 0.02 0.06 -0.04 2.79 2.84 1qh6A1 ASN 55 HD21 0.02 0.01 -0.02 -0.04 7.03 6.99 1qh6A1 ASN 55 HD22 0.01 0.04 0.01 -0.04 7.74 7.76 1qh6A1 GLU 56 H 0.09 0.25 -0.34 -0.55 8.60 8.06 1qh6A1 GLU 56 HA 0.06 0.18 0.14 -0.75 4.29 3.92 1qh6A1 GLU 56 HB2 0.04 0.25 0.04 -0.04 2.09 2.38 1qh6A1 GLU 56 HB3 0.05 -0.07 0.15 -0.04 1.99 2.07 1qh6A1 GLU 56 HG2 0.19 -0.03 -0.09 -0.04 2.34 2.37 1qh6A1 GLU 56 HG3 0.11 0.07 -0.20 -0.04 2.34 2.27 1qh6A1 THR 57 H 0.02 -0.05 -0.15 -0.55 8.28 7.55 1qh6A1 THR 57 HA 0.00 0.30 0.98 -0.75 4.39 4.91 1qh6A1 THR 57 HB -0.00 -0.00 0.04 -0.04 4.32 4.32 1qh6A1 THR 57 HG23 0.01 0.06 -0.15 -0.04 1.22 1.09 1qh6A1 GLN 58 H -0.03 0.05 0.07 -0.55 8.47 8.01 1qh6A1 GLN 58 HA -0.04 0.27 1.09 -0.75 4.36 4.92 1qh6A1 GLN 58 HB2 -0.09 -0.06 0.01 -0.04 2.15 1.96 1qh6A1 GLN 58 HB3 -0.07 0.03 -0.04 -0.04 2.02 1.89 1qh6A1 GLN 58 HG2 -0.02 0.09 -0.13 -0.04 2.40 2.30 1qh6A1 GLN 58 HG3 -0.01 -0.11 -0.31 -0.04 2.39 1.92 1qh6A1 GLN 58 HE21 0.01 0.10 -0.13 -0.04 6.97 6.91 1qh6A1 GLN 58 HE22 -0.01 -0.01 -0.11 -0.04 7.69 7.52 1qh6A1 THR 59 H -0.08 0.16 0.14 -0.55 8.28 7.95 1qh6A1 THR 59 HA -0.09 0.30 0.52 -0.75 4.39 4.37 1qh6A1 THR 59 HB -0.19 -0.02 0.10 -0.04 4.32 4.17 1qh6A1 THR 59 HG23 -0.07 0.07 -0.00 -0.04 1.22 1.18 1qh6A1 HIS 60 H -0.08 0.28 0.14 -0.55 8.41 8.20 1qh6A1 HIS 60 HA -0.13 0.09 0.31 -0.75 4.63 4.15 1qh6A1 HIS 60 HB2 0.15 0.02 0.05 -0.04 3.26 3.44 1qh6A1 HIS 60 HB3 -0.27 0.06 0.08 -0.04 3.20 3.03 1qh6A1 HIS 60 HD2 -0.17 0.09 -0.01 -0.04 6.97 6.84 1qh6A1 HIS 60 HE1 0.03 0.03 -0.10 -0.04 7.75 7.66 1qh6A1 GLN 61 H -0.63 0.08 -0.20 -0.55 8.47 7.17 1qh6A1 GLN 61 HA -0.10 0.07 0.36 -0.75 4.36 3.94 1qh6A1 GLN 61 HB2 -0.20 -0.03 -0.00 -0.04 2.15 1.87 1qh6A1 GLN 61 HB3 -0.12 0.07 -0.04 -0.04 2.02 1.89 1qh6A1 GLN 61 HG2 -0.16 0.06 -0.02 -0.04 2.40 2.25 1qh6A1 GLN 61 HG3 -0.31 -0.01 -0.03 -0.04 2.39 2.00 1qh6A1 GLN 61 HE21 -0.11 0.06 -0.02 -0.04 6.97 6.85 1qh6A1 GLN 61 HE22 -0.10 0.03 -0.03 -0.04 7.69 7.56 1qh6A1 GLN 62 H -0.12 -0.01 -0.32 -0.55 8.47 7.48 1qh6A1 GLN 62 HA -0.05 0.09 0.39 -0.75 4.36 4.04 1qh6A1 GLN 62 HB2 -0.07 -0.04 0.14 -0.04 2.15 2.13 1qh6A1 GLN 62 HB3 -0.04 0.06 0.02 -0.04 2.02 2.02 1qh6A1 GLN 62 HG2 -0.04 0.08 0.02 -0.04 2.40 2.41 1qh6A1 GLN 62 HG3 -0.07 -0.09 0.01 -0.04 2.39 2.20 1qh6A1 GLN 62 HE21 -0.03 0.07 0.04 -0.04 6.97 7.01 1qh6A1 GLN 62 HE22 -0.03 0.02 0.02 -0.04 7.69 7.65 1qh6A1 VAL 63 H -0.08 0.39 -0.20 -0.55 8.24 7.79 1qh6A1 VAL 63 HA -0.02 -0.01 0.29 -0.75 4.13 3.63 1qh6A1 VAL 63 HB -0.09 0.13 0.11 -0.04 2.12 2.23 1qh6A1 VAL 63 HG13 -0.00 -0.02 -0.19 -0.04 0.97 0.72 1qh6A1 VAL 63 HG23 -0.41 0.00 -0.09 -0.04 0.95 0.41 1qh6A1 GLY 64 H 0.01 0.47 -0.18 -0.55 8.43 8.19 1qh6A1 GLY 64 HA2 0.02 0.10 0.25 -0.51 4.01 3.87 1qh6A1 GLY 64 HA3 0.03 0.13 0.78 -0.51 4.01 4.44 1qh6A1 ASN 65 H 0.02 0.14 0.16 -0.55 8.53 8.31 1qh6A1 ASN 65 HA 0.02 0.01 0.45 -0.75 4.76 4.49 1qh6A1 ASN 65 HB2 0.01 0.08 0.13 -0.04 2.88 3.05 1qh6A1 ASN 65 HB3 0.01 -0.12 0.15 -0.04 2.79 2.80 1qh6A1 ASN 65 HD21 -0.01 -0.00 -0.17 -0.04 7.03 6.80 1qh6A1 ASN 65 HD22 0.00 -0.08 -0.20 -0.04 7.74 7.42 1qh6A1 MET 66 H -0.02 0.05 0.27 -0.55 8.47 8.22 1qh6A1 MET 66 HA 0.05 0.44 1.09 -0.75 4.52 5.33 1qh6A1 MET 66 HB2 -0.03 -0.14 0.12 -0.04 2.15 2.06 1qh6A1 MET 66 HB3 0.05 -0.00 -0.02 -0.04 2.03 2.02 1qh6A1 MET 66 HG2 0.16 0.06 -0.11 -0.04 2.63 2.69 1qh6A1 MET 66 HG3 0.10 0.16 -0.34 -0.04 2.56 2.43 1qh6A1 MET 66 HE3 0.20 0.03 -0.01 -0.04 2.10 2.28 1qh6A1 SER 67 H 0.04 0.71 0.34 -0.55 8.46 9.00 1qh6A1 SER 67 HA -0.01 0.07 0.98 -0.75 4.49 4.78 1qh6A1 SER 67 HB2 -0.00 -0.04 -0.13 -0.04 3.95 3.74 1qh6A1 SER 67 HB3 0.03 0.03 0.04 -0.04 3.93 3.98 1qh6A1 ILE 68 H 0.05 0.52 0.32 -0.55 8.25 8.59 1qh6A1 ILE 68 HA 0.10 0.41 1.21 -0.75 4.18 5.15 1qh6A1 ILE 68 HB 0.07 -0.05 0.12 -0.04 1.89 1.99 1qh6A1 ILE 68 HG12 0.13 0.06 -0.06 -0.04 1.49 1.57 1qh6A1 ILE 68 HG13 0.08 -0.11 -0.40 -0.04 1.21 0.75 1qh6A1 ILE 68 HG23 0.13 0.01 -0.29 -0.04 0.93 0.74 1qh6A1 ILE 68 HD13 0.10 -0.00 -0.13 -0.04 0.88 0.81 1qh6A1 ASN 69 H 0.11 0.60 0.30 -0.55 8.53 9.00 1qh6A1 ASN 69 HA 0.09 0.22 0.96 -0.75 4.76 5.28 1qh6A1 ASN 69 HB2 0.05 -0.04 0.02 -0.04 2.88 2.87 1qh6A1 ASN 69 HB3 0.06 -0.01 0.17 -0.04 2.79 2.97 1qh6A1 ASN 69 HD21 -0.01 -0.00 -0.07 -0.04 7.03 6.90 1qh6A1 ASN 69 HD22 0.02 -0.07 -0.11 -0.04 7.74 7.54 1qh6A1 TYR 70 H -0.09 0.74 0.36 -0.55 8.29 8.76 1qh6A1 TYR 70 HA -0.08 0.13 0.48 -0.75 4.56 4.34 1qh6A1 TYR 70 HB2 -0.10 0.15 0.13 -0.04 3.06 3.20 1qh6A1 TYR 70 HB3 -0.02 -0.08 -0.31 -0.04 2.98 2.53 1qh6A1 TYR 70 HD2 -0.06 0.02 -0.24 -0.04 7.15 6.84 1qh6A1 TYR 70 HE2 -0.00 0.01 -0.42 -0.04 6.85 6.40 1qh6A1 GLY 71 H -0.20 0.69 0.36 -0.55 8.43 8.73 1qh6A1 GLY 71 HA2 -0.41 0.18 0.95 -0.51 4.01 4.22 1qh6A1 GLY 71 HA3 -0.59 -0.02 0.34 -0.51 4.01 3.23 1qh6A1 ALA 72 H -0.08 0.81 0.43 -0.55 8.40 9.01 1qh6A1 ALA 72 HA -0.25 0.17 1.15 -0.75 4.34 4.66 1qh6A1 ALA 72 HB3 0.02 -0.00 -0.13 -0.04 1.41 1.25 1qh6A1 ASN 73 H 0.21 0.66 0.33 -0.55 8.53 9.18 1qh6A1 ASN 73 HA 0.18 0.12 0.74 -0.75 4.76 5.06 1qh6A1 ASN 73 HB2 0.17 0.03 0.16 -0.04 2.88 3.19 1qh6A1 ASN 73 HB3 0.13 -0.13 0.34 -0.04 2.79 3.10 1qh6A1 ASN 73 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 1qh6A1 ASN 73 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 1qh6A1 PHE 74 H 0.25 0.26 0.13 -0.55 8.34 8.42 1qh6A1 PHE 74 HA 0.11 0.09 0.89 -0.75 4.62 4.95 1qh6A1 PHE 74 HB2 0.11 -0.03 -0.16 -0.04 3.15 3.03 1qh6A1 PHE 74 HB3 0.08 0.03 0.12 -0.04 3.06 3.25 1qh6A1 PHE 74 HD2 0.14 -0.00 -0.10 -0.04 7.28 7.27 1qh6A1 PHE 74 HE2 0.20 0.05 -0.37 -0.04 7.38 7.21 1qh6A1 PHE 74 HZ 0.27 -0.02 -0.69 -0.04 7.32 6.85 1qh6A1 GLN 75 H -0.03 0.66 0.29 -0.55 8.47 8.85 1qh6A1 GLN 75 HA -0.18 0.24 0.95 -0.75 4.36 4.61 1qh6A1 GLN 75 HB2 -0.09 0.00 0.11 -0.04 2.15 2.12 1qh6A1 GLN 75 HB3 -0.12 -0.02 0.09 -0.04 2.02 1.93 1qh6A1 GLN 75 HG2 -0.05 0.09 -0.12 -0.04 2.40 2.27 1qh6A1 GLN 75 HG3 -0.00 -0.11 -0.49 -0.04 2.39 1.75 1qh6A1 GLN 75 HE21 -0.03 -0.01 -0.07 -0.04 6.97 6.82 1qh6A1 GLN 75 HE22 -0.01 -0.00 -0.14 -0.04 7.69 7.49 1qh6A1 PRO 76 HA -0.12 0.02 0.53 -0.51 4.44 4.35 1qh6A1 PRO 76 HB2 0.06 0.13 -0.15 -0.04 2.28 2.27 1qh6A1 PRO 76 HB3 0.01 -0.02 -0.15 -0.04 2.02 1.82 1qh6A1 PRO 76 HG2 -0.18 0.01 0.04 -0.04 2.03 1.86 1qh6A1 PRO 76 HG3 -0.73 0.04 -0.21 -0.04 2.03 1.08 1qh6A1 PRO 76 HD2 -0.35 0.17 0.13 -0.04 3.68 3.59 1qh6A1 PRO 76 HD3 -1.22 0.05 -0.43 -0.04 3.65 2.01 1qh6A1 ASN 77 H -0.10 0.62 0.23 -0.55 8.53 8.74 1qh6A1 ASN 77 HA -0.05 0.14 0.83 -0.75 4.76 4.93 1qh6A1 ASN 77 HB2 -0.13 0.00 0.01 -0.04 2.88 2.72 1qh6A1 ASN 77 HB3 -0.13 0.01 0.17 -0.04 2.79 2.80 1qh6A1 ASN 77 HD21 -0.05 -0.00 0.03 -0.04 7.03 6.97 1qh6A1 ASN 77 HD22 -0.09 -0.02 0.03 -0.04 7.74 7.61 1qh6A1 GLY 78 H 0.05 0.23 -0.05 -0.55 8.43 8.12 1qh6A1 GLY 78 HA2 0.10 0.02 0.30 -0.51 4.01 3.92 1qh6A1 GLY 78 HA3 0.10 0.25 1.00 -0.51 4.01 4.85 1qh6A1 ASN 79 H 0.15 0.33 0.17 -0.55 8.53 8.63 1qh6A1 ASN 79 HA 0.28 -0.12 0.66 -0.75 4.76 4.82 1qh6A1 ASN 79 HB2 0.14 -0.01 0.16 -0.04 2.88 3.12 1qh6A1 ASN 79 HB3 0.17 0.36 0.22 -0.04 2.79 3.51 1qh6A1 ASN 79 HD21 -0.20 0.00 -0.09 -0.04 7.03 6.70 1qh6A1 ASN 79 HD22 0.02 0.05 -0.03 -0.04 7.74 7.74 1qh6A1 ALA 80 H 0.32 0.13 0.37 -0.55 8.40 8.68 1qh6A1 ALA 80 HA -0.02 0.19 0.69 -0.75 4.34 4.44 1qh6A1 ALA 80 HB3 0.40 0.02 -0.16 -0.04 1.41 1.63 1qh6A1 TYR 81 H 0.15 0.63 0.34 -0.55 8.29 8.85 1qh6A1 TYR 81 HA 0.39 0.27 1.09 -0.75 4.56 5.55 1qh6A1 TYR 81 HB2 0.22 -0.08 -0.03 -0.04 3.06 3.13 1qh6A1 TYR 81 HB3 0.25 0.05 -0.03 -0.04 2.98 3.21 1qh6A1 TYR 81 HD2 0.29 0.07 -0.12 -0.04 7.15 7.36 1qh6A1 TYR 81 HE2 0.24 0.05 -0.13 -0.04 6.85 6.97 1qh6A1 LEU 82 H 0.03 0.69 0.25 -0.55 8.37 8.80 1qh6A1 LEU 82 HA -0.18 0.24 0.96 -0.75 4.35 4.62 1qh6A1 LEU 82 HB2 -1.51 -0.01 -0.00 -0.04 1.64 0.08 1qh6A1 LEU 82 HB3 -0.49 -0.08 0.23 -0.04 1.64 1.27 1qh6A1 LEU 82 HG -0.23 -0.03 -0.18 -0.04 1.64 1.17 1qh6A1 LEU 82 HD13 -0.16 0.03 -0.04 -0.04 0.93 0.72 1qh6A1 LEU 82 HD23 -0.05 0.02 0.00 -0.04 0.89 0.82 1qh6A1 CYS 83 H 0.00 0.72 0.34 -0.55 8.50 9.02 1qh6A1 CYS 83 HA 0.01 0.09 0.93 -0.75 4.58 4.85 1qh6A1 CYS 83 HB2 0.21 0.04 -0.09 -0.04 2.97 3.10 1qh6A1 CYS 83 HB3 0.23 -0.04 -0.37 -0.04 2.97 2.75 1qh6A1 VAL 84 H 0.05 0.58 0.39 -0.55 8.24 8.71 1qh6A1 VAL 84 HA 0.05 0.21 0.83 -0.75 4.13 4.47 1qh6A1 VAL 84 HB 0.02 -0.04 0.14 -0.04 2.12 2.20 1qh6A1 VAL 84 HG13 0.14 -0.02 -0.13 -0.04 0.97 0.92 1qh6A1 VAL 84 HG23 -0.04 -0.01 -0.06 -0.04 0.95 0.80 1qh6A1 TYR 85 H 0.12 0.75 0.33 -0.55 8.29 8.94 1qh6A1 TYR 85 HA -0.43 0.35 0.86 -0.75 4.56 4.58 1qh6A1 TYR 85 HB2 -0.31 -0.01 -0.17 -0.04 3.06 2.52 1qh6A1 TYR 85 HB3 -0.15 0.03 -0.12 -0.04 2.98 2.69 1qh6A1 TYR 85 HD2 -0.81 -0.02 -0.31 -0.04 7.15 5.97 1qh6A1 TYR 85 HE2 -0.25 -0.02 -0.20 -0.04 6.85 6.33 1qh6A1 GLY 86 H -1.75 0.49 0.30 -0.55 8.43 6.92 1qh6A1 GLY 86 HA2 -0.33 0.03 0.24 -0.51 4.01 3.45 1qh6A1 GLY 86 HA3 -0.49 0.29 0.32 -0.51 4.01 3.62 1qh6A1 TRP 87 H 0.14 0.26 0.31 -0.55 7.97 8.14 1qh6A1 TRP 87 HA -0.31 0.38 1.11 -0.75 4.62 5.04 1qh6A1 TRP 87 HB2 -0.11 -0.13 -0.02 -0.04 3.23 2.93 1qh6A1 TRP 87 HB3 -0.33 0.15 0.02 -0.04 3.23 3.02 1qh6A1 TRP 87 HD1 -0.24 -0.07 -0.30 -0.04 7.22 6.57 1qh6A1 TRP 87 HE1 -0.17 0.02 -0.19 -0.04 10.20 9.82 1qh6A1 TRP 87 HE3 -0.52 0.11 -0.17 -0.04 7.59 6.98 1qh6A1 TRP 87 HZ2 -0.36 0.05 -0.13 -0.04 7.44 6.96 1qh6A1 TRP 87 HZ3 -1.38 0.04 -0.19 -0.04 7.13 5.56 1qh6A1 TRP 87 HH2 -1.05 0.18 -0.03 -0.04 7.19 6.25 1qh6A1 THR 88 H 0.05 0.56 0.37 -0.55 8.28 8.72 1qh6A1 THR 88 HA 0.11 0.13 0.83 -0.75 4.39 4.71 1qh6A1 THR 88 HB -0.00 0.01 -0.25 -0.04 4.32 4.04 1qh6A1 THR 88 HG23 -0.06 -0.03 -0.22 -0.04 1.22 0.87 1qh6A1 VAL 89 H 0.03 0.56 0.15 -0.55 8.24 8.43 1qh6A1 VAL 89 HA -0.02 0.06 0.59 -0.75 4.13 4.00 1qh6A1 VAL 89 HB -0.03 -0.03 0.06 -0.04 2.12 2.08 1qh6A1 VAL 89 HG13 -0.08 -0.01 -0.20 -0.04 0.97 0.64 1qh6A1 VAL 89 HG23 0.04 0.04 -0.06 -0.04 0.95 0.92 1qh6A1 ASP 90 H -0.02 0.06 -0.18 -0.55 8.40 7.72 1qh6A1 ASP 90 HA -0.00 -0.01 0.30 -0.75 4.63 4.16 1qh6A1 ASP 90 HB2 -0.01 -0.01 -0.14 -0.04 2.71 2.51 1qh6A1 ASP 90 HB3 -0.00 0.10 -0.27 -0.04 2.70 2.48 1qh6A1 PRO 91 HA 0.00 -0.07 0.27 -0.51 4.44 4.14 1qh6A1 PRO 91 HB2 0.02 0.13 -0.14 -0.04 2.28 2.25 1qh6A1 PRO 91 HB3 0.02 0.03 -0.01 -0.04 2.02 2.02 1qh6A1 PRO 91 HG2 0.02 0.02 -0.22 -0.04 2.03 1.80 1qh6A1 PRO 91 HG3 0.05 0.07 -0.17 -0.04 2.03 1.93 1qh6A1 PRO 91 HD2 0.02 0.07 -0.19 -0.04 3.68 3.53 1qh6A1 PRO 91 HD3 0.02 0.10 -0.02 -0.04 3.65 3.72 1qh6A1 LEU 92 H 0.01 0.13 0.10 -0.55 8.37 8.05 1qh6A1 LEU 92 HA -0.00 0.33 0.78 -0.75 4.35 4.70 1qh6A1 LEU 92 HB2 -0.03 -0.06 0.18 -0.04 1.64 1.68 1qh6A1 LEU 92 HB3 0.05 0.03 0.21 -0.04 1.64 1.88 1qh6A1 LEU 92 HG 0.00 0.03 -0.20 -0.04 1.64 1.43 1qh6A1 LEU 92 HD13 -0.26 0.03 0.03 -0.04 0.93 0.68 1qh6A1 LEU 92 HD23 -0.11 0.00 -0.11 -0.04 0.89 0.64 1qh6A1 VAL 93 H -0.01 0.52 0.27 -0.55 8.24 8.48 1qh6A1 VAL 93 HA -0.20 0.25 0.82 -0.75 4.13 4.24 1qh6A1 VAL 93 HB -0.23 -0.16 -0.00 -0.04 2.12 1.68 1qh6A1 VAL 93 HG13 -1.00 0.00 -0.31 -0.04 0.97 -0.38 1qh6A1 VAL 93 HG23 -0.24 0.04 -0.31 -0.04 0.95 0.40 1qh6A1 GLU 94 H -0.49 0.62 0.33 -0.55 8.60 8.50 1qh6A1 GLU 94 HA -1.87 0.23 0.99 -0.75 4.29 2.88 1qh6A1 GLU 94 HB2 -2.36 -0.05 -0.01 -0.04 2.09 -0.37 1qh6A1 GLU 94 HB3 -0.68 -0.01 0.08 -0.04 1.99 1.34 1qh6A1 GLU 94 HG2 -1.47 0.05 -0.10 -0.04 2.34 0.78 1qh6A1 GLU 94 HG3 -2.24 -0.02 -0.02 -0.04 2.34 0.02 1qh6A1 TYR 95 H -1.40 0.60 0.34 -0.55 8.29 7.27 1qh6A1 TYR 95 HA -0.63 0.26 1.10 -0.75 4.56 4.53 1qh6A1 TYR 95 HB2 -0.14 0.05 -0.03 -0.04 3.06 2.90 1qh6A1 TYR 95 HB3 -0.33 -0.01 -0.28 -0.04 2.98 2.31 1qh6A1 TYR 95 HD2 0.02 0.05 -0.48 -0.04 7.15 6.70 1qh6A1 TYR 95 HE2 0.07 0.00 -0.30 -0.04 6.85 6.58 1qh6A1 TYR 96 H -0.09 0.71 0.36 -0.55 8.29 8.72 1qh6A1 TYR 96 HA -0.02 0.30 1.07 -0.75 4.56 5.16 1qh6A1 TYR 96 HB2 -0.60 -0.00 0.07 -0.04 3.06 2.48 1qh6A1 TYR 96 HB3 -0.07 -0.01 -0.14 -0.04 2.98 2.71 1qh6A1 TYR 96 HD2 -0.84 0.02 -0.22 -0.04 7.15 6.07 1qh6A1 TYR 96 HE2 -0.17 -0.01 -0.21 -0.04 6.85 6.43 1qh6A1 ILE 97 H 0.21 0.69 0.24 -0.55 8.25 8.84 1qh6A1 ILE 97 HA 0.14 0.20 0.93 -0.75 4.18 4.70 1qh6A1 ILE 97 HB -0.05 -0.12 0.22 -0.04 1.89 1.90 1qh6A1 ILE 97 HG12 -0.61 0.03 -0.05 -0.04 1.49 0.82 1qh6A1 ILE 97 HG13 0.22 0.00 -0.45 -0.04 1.21 0.94 1qh6A1 ILE 97 HG23 -0.52 -0.01 -0.11 -0.04 0.93 0.25 1qh6A1 ILE 97 HD13 -0.38 -0.02 -0.10 -0.04 0.88 0.33 1qh6A1 VAL 98 H 0.31 0.80 0.30 -0.55 8.24 9.09 1qh6A1 VAL 98 HA 0.22 0.13 0.89 -0.75 4.13 4.62 1qh6A1 VAL 98 HB 0.22 -0.03 0.28 -0.04 2.12 2.55 1qh6A1 VAL 98 HG13 0.29 0.01 -0.11 -0.04 0.97 1.12 1qh6A1 VAL 98 HG23 0.19 -0.01 -0.13 -0.04 0.95 0.96 1qh6A1 ASP 99 H 0.16 0.47 0.47 -0.55 8.40 8.95 1qh6A1 ASP 99 HA 0.25 0.10 0.91 -0.75 4.63 5.14 1qh6A1 ASP 99 HB2 0.10 0.00 0.09 -0.04 2.71 2.86 1qh6A1 ASP 99 HB3 0.19 0.16 0.05 -0.04 2.70 3.06 1qh6A1 SER 100 H 0.15 0.38 0.38 -0.55 8.46 8.82 1qh6A1 SER 100 HA -0.23 0.13 0.66 -0.75 4.49 4.30 1qh6A1 SER 100 HB2 -0.03 0.23 -0.04 -0.04 3.95 4.07 1qh6A1 SER 100 HB3 -0.16 -0.08 0.06 -0.04 3.93 3.71 1qh6A1 TRP 101 H -0.38 0.33 0.25 -0.55 7.97 7.63 1qh6A1 TRP 101 HA 0.53 0.17 0.75 -0.75 4.62 5.32 1qh6A1 TRP 101 HB2 0.37 0.04 0.20 -0.04 3.23 3.80 1qh6A1 TRP 101 HB3 0.27 -0.01 -0.00 -0.04 3.23 3.45 1qh6A1 TRP 101 HD1 0.16 0.02 -0.64 -0.04 7.22 6.72 1qh6A1 TRP 101 HE1 0.03 -0.01 -0.18 -0.04 10.20 9.99 1qh6A1 TRP 101 HE3 0.07 -0.07 -0.49 -0.04 7.59 7.06 1qh6A1 TRP 101 HZ2 -0.01 0.01 -0.08 -0.04 7.44 7.33 1qh6A1 TRP 101 HZ3 0.01 0.05 -0.32 -0.04 7.13 6.82 1qh6A1 TRP 101 HH2 -0.02 0.07 -0.48 -0.04 7.19 6.72 1qh6A1 GLY 102 H 0.60 0.19 0.28 -0.55 8.43 8.95 1qh6A1 GLY 102 HA2 0.13 0.16 0.72 -0.51 4.01 4.51 1qh6A1 GLY 102 HA3 0.24 0.28 0.56 -0.51 4.01 4.59 1qh6A1 ASN 103 H 0.26 0.21 -0.03 -0.55 8.53 8.43 1qh6A1 ASN 103 HA 0.24 0.16 0.48 -0.75 4.76 4.88 1qh6A1 ASN 103 HB2 0.16 0.03 0.10 -0.04 2.88 3.13 1qh6A1 ASN 103 HB3 0.15 -0.05 0.07 -0.04 2.79 2.91 1qh6A1 ASN 103 HD21 0.14 0.01 -0.16 -0.04 7.03 6.98 1qh6A1 ASN 103 HD22 0.18 0.02 -0.12 -0.04 7.74 7.78 1qh6A1 TRP 104 H 0.56 0.04 -0.34 -0.55 7.97 7.68 1qh6A1 TRP 104 HA 0.10 0.19 0.81 -0.75 4.62 4.96 1qh6A1 TRP 104 HB2 0.09 0.00 -0.22 -0.04 3.23 3.06 1qh6A1 TRP 104 HB3 0.12 -0.09 -0.02 -0.04 3.23 3.19 1qh6A1 TRP 104 HD1 -0.01 0.02 -0.01 -0.04 7.22 7.18 1qh6A1 TRP 104 HE1 -0.08 -0.01 -0.06 -0.04 10.20 10.02 1qh6A1 TRP 104 HE3 0.11 -0.06 -0.24 -0.04 7.59 7.35 1qh6A1 TRP 104 HZ2 -0.17 0.02 -0.18 -0.04 7.44 7.07 1qh6A1 TRP 104 HZ3 -0.05 -0.03 -0.15 -0.04 7.13 6.86 1qh6A1 TRP 104 HH2 -0.26 0.18 -0.31 -0.04 7.19 6.76 1qh6A1 ARG 105 H -0.50 0.16 0.02 -0.55 8.46 7.58 1qh6A1 ARG 105 HA -1.81 0.10 0.44 -0.75 4.34 2.31 1qh6A1 ARG 105 HB2 -0.75 -0.02 0.03 -0.04 1.90 1.13 1qh6A1 ARG 105 HB3 -0.76 -0.05 0.11 -0.04 1.80 1.06 1qh6A1 ARG 105 HG2 -1.05 0.17 -0.12 -0.04 1.67 0.62 1qh6A1 ARG 105 HG3 -2.56 -0.01 -0.03 -0.04 1.67 -0.98 1qh6A1 ARG 105 HD2 -0.30 -0.02 -0.01 -0.04 3.22 2.85 1qh6A1 ARG 105 HD3 -0.39 -0.07 -0.02 -0.04 3.22 2.69 1qh6A1 PRO 106 HA -1.80 0.06 0.47 -0.51 4.44 2.67 1qh6A1 PRO 106 HB2 -1.36 0.01 -0.11 -0.04 2.28 0.78 1qh6A1 PRO 106 HB3 -0.48 0.03 -0.02 -0.04 2.02 1.51 1qh6A1 PRO 106 HG2 -0.64 0.01 -0.09 -0.04 2.03 1.28 1qh6A1 PRO 106 HG3 -0.83 0.01 -0.02 -0.04 2.03 1.15 1qh6A1 PRO 106 HD2 -1.06 0.08 0.16 -0.04 3.68 2.82 1qh6A1 PRO 106 HD3 -0.35 0.27 0.26 -0.04 3.65 3.80 1qh6A1 PRO 107 HA -1.00 0.07 0.25 -0.51 4.44 3.24 1qh6A1 PRO 107 HB2 -1.24 0.05 -0.04 -0.04 2.28 1.01 1qh6A1 PRO 107 HB3 -3.46 0.02 -0.13 -0.04 2.02 -1.58 1qh6A1 PRO 107 HG2 -1.05 -0.01 -0.23 -0.04 2.03 0.69 1qh6A1 PRO 107 HG3 -1.71 0.02 -0.20 -0.04 2.03 0.10 1qh6A1 PRO 107 HD2 -1.98 0.04 0.13 -0.04 3.68 1.82 1qh6A1 PRO 107 HD3 -1.84 0.17 0.11 -0.04 3.65 2.05 1qh6A1 GLY 108 H -0.84 0.22 -0.05 -0.55 8.43 7.21 1qh6A1 GLY 108 HA2 -0.23 0.05 0.27 -0.51 4.01 3.59 1qh6A1 GLY 108 HA3 0.07 0.08 0.45 -0.51 4.01 4.11 1qh6A1 ALA 109 H -0.50 0.06 -0.09 -0.55 8.40 7.32 1qh6A1 ALA 109 HA -0.07 0.19 0.81 -0.75 4.34 4.52 1qh6A1 ALA 109 HB3 -0.08 0.00 -0.06 -0.04 1.41 1.22 1qh6A1 THR 110 H 0.02 0.12 0.13 -0.55 8.28 8.00 1qh6A1 THR 110 HA 0.04 0.13 0.71 -0.75 4.39 4.52 1qh6A1 THR 110 HB 0.01 -0.02 0.14 -0.04 4.32 4.41 1qh6A1 THR 110 HG23 -0.01 0.05 -0.06 -0.04 1.22 1.16 1qh6A1 PRO 111 HA -0.55 0.14 0.44 -0.51 4.44 3.96 1qh6A1 PRO 111 HB2 -0.21 -0.02 0.04 -0.04 2.28 2.05 1qh6A1 PRO 111 HB3 -0.58 -0.01 0.14 -0.04 2.02 1.53 1qh6A1 PRO 111 HG2 -0.08 0.00 0.08 -0.04 2.03 2.00 1qh6A1 PRO 111 HG3 -0.07 0.04 0.09 -0.04 2.03 2.04 1qh6A1 PRO 111 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 1qh6A1 PRO 111 HD3 0.12 0.25 0.26 -0.04 3.65 4.23 1qh6A1 LYS 112 H -0.25 0.80 0.46 -0.55 8.42 8.87 1qh6A1 LYS 112 HA -0.07 0.17 0.86 -0.75 4.32 4.53 1qh6A1 LYS 112 HB2 -0.08 -0.03 -0.09 -0.04 1.87 1.62 1qh6A1 LYS 112 HB3 -0.05 0.01 0.09 -0.04 1.79 1.79 1qh6A1 LYS 112 HG2 -0.04 0.04 0.01 -0.04 1.46 1.43 1qh6A1 LYS 112 HG3 -0.05 -0.03 0.04 -0.04 1.46 1.38 1qh6A1 LYS 112 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.58 1qh6A1 LYS 112 HD3 -0.08 -0.07 -0.20 -0.04 1.68 1.29 1qh6A1 LYS 112 HE2 -0.12 -0.02 -0.12 -0.04 2.99 2.69 1qh6A1 LYS 112 HE3 -0.06 0.02 -0.04 -0.04 2.99 2.86 1qh6A1 GLY 113 H -0.15 0.25 0.26 -0.55 8.43 8.24 1qh6A1 GLY 113 HA2 -0.04 0.06 0.26 -0.51 4.01 3.78 1qh6A1 GLY 113 HA3 -0.02 0.13 0.56 -0.51 4.01 4.17 1qh6A1 THR 114 H -0.00 0.33 0.24 -0.55 8.28 8.30 1qh6A1 THR 114 HA 0.03 0.27 1.07 -0.75 4.39 5.00 1qh6A1 THR 114 HB 0.04 0.02 -0.00 -0.04 4.32 4.33 1qh6A1 THR 114 HG23 -0.02 -0.01 -0.18 -0.04 1.22 0.97 1qh6A1 ILE 115 H 0.11 0.69 0.32 -0.55 8.25 8.82 1qh6A1 ILE 115 HA -0.01 0.18 0.86 -0.75 4.18 4.46 1qh6A1 ILE 115 HB -0.05 0.05 -0.03 -0.04 1.89 1.82 1qh6A1 ILE 115 HG12 -0.16 -0.03 -0.64 -0.04 1.49 0.61 1qh6A1 ILE 115 HG13 -0.14 0.04 -0.02 -0.04 1.21 1.05 1qh6A1 ILE 115 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.86 1qh6A1 ILE 115 HD13 -0.61 -0.01 -0.23 -0.04 0.88 -0.01 1qh6A1 THR 116 H -0.01 0.20 0.13 -0.55 8.28 8.06 1qh6A1 THR 116 HA 0.10 0.31 1.21 -0.75 4.39 5.25 1qh6A1 THR 116 HB 0.03 0.02 0.06 -0.04 4.32 4.39 1qh6A1 THR 116 HG23 0.03 0.00 -0.03 -0.04 1.22 1.18 1qh6A1 VAL 117 H 0.13 0.61 0.22 -0.55 8.24 8.66 1qh6A1 VAL 117 HA -0.02 0.05 0.49 -0.75 4.13 3.89 1qh6A1 VAL 117 HB -0.21 0.16 -0.24 -0.04 2.12 1.78 1qh6A1 VAL 117 HG13 -0.33 0.01 -0.26 -0.04 0.97 0.35 1qh6A1 VAL 117 HG23 -0.15 -0.01 0.04 -0.04 0.95 0.80 1qh6A1 ASP 118 H 0.01 0.16 0.16 -0.55 8.40 8.18 1qh6A1 ASP 118 HA 0.05 0.03 0.40 -0.75 4.63 4.35 1qh6A1 ASP 118 HB2 0.20 0.11 -0.08 -0.04 2.71 2.90 1qh6A1 ASP 118 HB3 0.12 0.16 0.33 -0.04 2.70 3.27 1qh6A1 GLY 119 H 0.05 0.02 -0.25 -0.55 8.43 7.70 1qh6A1 GLY 119 HA2 0.04 -0.01 0.27 -0.51 4.01 3.80 1qh6A1 GLY 119 HA3 0.04 0.09 0.41 -0.51 4.01 4.04 1qh6A1 GLY 120 H 0.15 0.50 -0.34 -0.55 8.43 8.19 1qh6A1 GLY 120 HA2 0.02 0.21 0.96 -0.51 4.01 4.68 1qh6A1 GLY 120 HA3 0.00 0.04 0.30 -0.51 4.01 3.84 1qh6A1 THR 121 H -0.07 0.19 0.23 -0.55 8.28 8.08 1qh6A1 THR 121 HA 0.12 0.22 1.06 -0.75 4.39 5.04 1qh6A1 THR 121 HB 0.01 -0.03 0.16 -0.04 4.32 4.42 1qh6A1 THR 121 HG23 0.04 0.01 -0.14 -0.04 1.22 1.09 1qh6A1 TYR 122 H 0.33 0.71 0.31 -0.55 8.29 9.09 1qh6A1 TYR 122 HA 0.11 0.35 1.00 -0.75 4.56 5.27 1qh6A1 TYR 122 HB2 0.19 -0.04 0.04 -0.04 3.06 3.20 1qh6A1 TYR 122 HB3 0.22 -0.02 -0.23 -0.04 2.98 2.92 1qh6A1 TYR 122 HD2 0.16 0.04 -0.42 -0.04 7.15 6.89 1qh6A1 TYR 122 HE2 0.13 0.10 -0.21 -0.04 6.85 6.84 1qh6A1 ASP 123 H 0.14 0.62 0.30 -0.55 8.40 8.92 1qh6A1 ASP 123 HA -0.06 0.15 0.79 -0.75 4.63 4.75 1qh6A1 ASP 123 HB2 0.07 0.06 0.16 -0.04 2.71 2.95 1qh6A1 ASP 123 HB3 -0.45 0.03 0.07 -0.04 2.70 2.30 1qh6A1 ILE 124 H -0.20 0.70 0.38 -0.55 8.25 8.58 1qh6A1 ILE 124 HA 0.14 0.39 1.06 -0.75 4.18 5.02 1qh6A1 ILE 124 HB -0.00 -0.09 -0.09 -0.04 1.89 1.67 1qh6A1 ILE 124 HG12 0.45 0.04 -0.11 -0.04 1.49 1.82 1qh6A1 ILE 124 HG13 0.16 -0.04 -0.38 -0.04 1.21 0.91 1qh6A1 ILE 124 HG23 0.09 0.02 -0.15 -0.04 0.93 0.85 1qh6A1 ILE 124 HD13 0.17 -0.02 -0.32 -0.04 0.88 0.67 1qh6A1 TYR 125 H 0.20 0.56 0.33 -0.55 8.29 8.82 1qh6A1 TYR 125 HA -0.03 0.17 0.94 -0.75 4.56 4.88 1qh6A1 TYR 125 HB2 -0.14 -0.06 -0.21 -0.04 3.06 2.62 1qh6A1 TYR 125 HB3 -0.16 0.03 -0.15 -0.04 2.98 2.65 1qh6A1 TYR 125 HD2 -0.10 0.02 -0.47 -0.04 7.15 6.56 1qh6A1 TYR 125 HE2 -0.17 0.12 -0.12 -0.04 6.85 6.64 1qh6A1 GLU 126 H 0.12 0.31 0.13 -0.55 8.60 8.61 1qh6A1 GLU 126 HA 0.22 0.30 1.06 -0.75 4.29 5.12 1qh6A1 GLU 126 HB2 -0.07 -0.01 -0.09 -0.04 2.09 1.88 1qh6A1 GLU 126 HB3 0.02 -0.00 0.10 -0.04 1.99 2.07 1qh6A1 GLU 126 HG2 0.11 0.01 -0.20 -0.04 2.34 2.22 1qh6A1 GLU 126 HG3 0.24 0.05 0.05 -0.04 2.34 2.64 1qh6A1 THR 127 H 0.27 0.57 0.34 -0.55 8.28 8.92 1qh6A1 THR 127 HA 0.07 0.21 0.86 -0.75 4.39 4.78 1qh6A1 THR 127 HB 0.08 -0.01 0.11 -0.04 4.32 4.46 1qh6A1 THR 127 HG23 -0.07 0.01 -0.23 -0.04 1.22 0.89 1qh6A1 LEU 128 H 0.02 0.24 0.16 -0.55 8.37 8.24 1qh6A1 LEU 128 HA -0.06 0.20 0.99 -0.75 4.35 4.74 1qh6A1 LEU 128 HB2 -0.01 0.01 -0.14 -0.04 1.64 1.47 1qh6A1 LEU 128 HB3 -0.02 -0.02 0.06 -0.04 1.64 1.62 1qh6A1 LEU 128 HG -0.08 -0.00 -0.46 -0.04 1.64 1.05 1qh6A1 LEU 128 HD13 -0.05 0.03 -0.13 -0.04 0.93 0.73 1qh6A1 LEU 128 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.73 1qh6A1 ARG 129 H -0.37 0.79 0.34 -0.55 8.46 8.67 1qh6A1 ARG 129 HA -0.19 0.13 0.80 -0.75 4.34 4.33 1qh6A1 ARG 129 HB2 -1.69 0.02 0.11 -0.04 1.90 0.31 1qh6A1 ARG 129 HB3 -0.55 0.02 -0.01 -0.04 1.80 1.23 1qh6A1 ARG 129 HG2 -0.15 -0.06 -0.32 -0.04 1.67 1.09 1qh6A1 ARG 129 HG3 -0.16 0.00 -0.14 -0.04 1.67 1.33 1qh6A1 ARG 129 HD2 -0.06 0.02 0.01 -0.04 3.22 3.16 1qh6A1 ARG 129 HD3 0.05 -0.01 -0.11 -0.04 3.22 3.12 1qh6A1 VAL 130 H -0.10 0.24 0.06 -0.55 8.24 7.88 1qh6A1 VAL 130 HA -0.08 0.08 0.98 -0.75 4.13 4.35 1qh6A1 VAL 130 HB -0.03 0.02 0.12 -0.04 2.12 2.19 1qh6A1 VAL 130 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 1qh6A1 VAL 130 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.72 1qh6A1 ASN 131 H -0.01 0.10 -0.16 -0.55 8.53 7.92 1qh6A1 ASN 131 HA 0.05 -0.02 0.06 -0.75 4.76 4.10 1qh6A1 ASN 131 HB2 0.02 0.11 -0.17 -0.04 2.88 2.79 1qh6A1 ASN 131 HB3 0.03 -0.02 0.09 -0.04 2.79 2.86 1qh6A1 ASN 131 HD21 0.01 -0.00 -0.07 -0.04 7.03 6.93 1qh6A1 ASN 131 HD22 0.01 0.02 -0.10 -0.04 7.74 7.64 1qh6A1 GLN 132 H 0.08 0.52 -0.06 -0.55 8.47 8.47 1qh6A1 GLN 132 HA 0.10 0.21 0.93 -0.75 4.36 4.85 1qh6A1 GLN 132 HB2 0.12 0.01 -0.12 -0.04 2.15 2.12 1qh6A1 GLN 132 HB3 0.16 0.02 0.04 -0.04 2.02 2.20 1qh6A1 GLN 132 HG2 -0.02 0.05 -0.49 -0.04 2.40 1.89 1qh6A1 GLN 132 HG3 -0.04 -0.09 -0.07 -0.04 2.39 2.15 1qh6A1 GLN 132 HE21 0.06 -0.04 -0.00 -0.04 6.97 6.95 1qh6A1 GLN 132 HE22 0.01 -0.05 -0.00 -0.04 7.69 7.61 1qh6A1 PRO 133 HA 0.05 -0.00 0.24 -0.51 4.44 4.21 1qh6A1 PRO 133 HB2 -0.19 0.02 -0.14 -0.04 2.28 1.94 1qh6A1 PRO 133 HB3 0.16 0.02 0.02 -0.04 2.02 2.18 1qh6A1 PRO 133 HG2 0.36 0.03 0.00 -0.04 2.03 2.38 1qh6A1 PRO 133 HG3 0.31 0.03 0.04 -0.04 2.03 2.37 1qh6A1 PRO 133 HD2 0.19 0.10 0.14 -0.04 3.68 4.08 1qh6A1 PRO 133 HD3 0.17 0.17 0.18 -0.04 3.65 4.13 1qh6A1 SER 134 H -0.18 0.21 0.09 -0.55 8.46 8.04 1qh6A1 SER 134 HA -0.44 0.16 0.52 -0.75 4.49 3.98 1qh6A1 SER 134 HB2 -0.98 -0.09 0.04 -0.04 3.95 2.87 1qh6A1 SER 134 HB3 -0.23 0.18 -0.27 -0.04 3.93 3.57 1qh6A1 ILE 135 H -1.92 0.20 0.02 -0.55 8.25 6.00 1qh6A1 ILE 135 HA -0.66 0.11 0.39 -0.75 4.18 3.27 1qh6A1 ILE 135 HB -1.15 0.05 -0.00 -0.04 1.89 0.75 1qh6A1 ILE 135 HG12 -2.51 -0.01 -0.02 -0.04 1.49 -1.10 1qh6A1 ILE 135 HG13 -1.06 0.02 -0.22 -0.04 1.21 -0.09 1qh6A1 ILE 135 HG23 -1.66 0.00 -0.08 -0.04 0.93 -0.84 1qh6A1 ILE 135 HD13 -1.38 0.02 -0.14 -0.04 0.88 -0.66 1qh6A1 LYS 136 H -0.56 0.06 -0.50 -0.55 8.42 6.86 1qh6A1 LYS 136 HA -0.24 0.21 0.76 -0.75 4.32 4.30 1qh6A1 LYS 136 HB2 -0.27 -0.01 -0.02 -0.04 1.87 1.53 1qh6A1 LYS 136 HB3 -0.17 0.02 0.14 -0.04 1.79 1.74 1qh6A1 LYS 136 HG2 -0.48 -0.10 -0.36 -0.04 1.46 0.48 1qh6A1 LYS 136 HG3 -0.23 -0.05 -0.06 -0.04 1.46 1.08 1qh6A1 LYS 136 HD2 -0.14 -0.02 -0.00 -0.04 1.69 1.50 1qh6A1 LYS 136 HD3 -0.21 0.18 -0.00 -0.04 1.68 1.61 1qh6A1 LYS 136 HE2 -0.26 -0.04 -0.12 -0.04 2.99 2.53 1qh6A1 LYS 136 HE3 -0.10 -0.04 -0.05 -0.04 2.99 2.75 1qh6A1 GLY 137 H -0.21 0.26 -0.27 -0.55 8.43 7.67 1qh6A1 GLY 137 HA2 -0.07 0.00 0.25 -0.51 4.01 3.68 1qh6A1 GLY 137 HA3 -0.06 0.15 0.51 -0.51 4.01 4.10 1qh6A1 ILE 138 H 0.00 0.09 0.05 -0.55 8.25 7.84 1qh6A1 ILE 138 HA 0.06 0.17 0.16 -0.75 4.18 3.83 1qh6A1 ILE 138 HB 0.03 -0.03 0.10 -0.04 1.89 1.95 1qh6A1 ILE 138 HG12 0.03 -0.06 0.03 -0.04 1.49 1.45 1qh6A1 ILE 138 HG13 0.04 0.03 -0.04 -0.04 1.21 1.20 1qh6A1 ILE 138 HG23 0.05 0.01 -0.29 -0.04 0.93 0.67 1qh6A1 ILE 138 HD13 0.07 0.00 -0.20 -0.04 0.88 0.71 1qh6A1 ALA 139 H 0.17 0.67 0.25 -0.55 8.40 8.95 1qh6A1 ALA 139 HA 0.08 0.11 0.74 -0.75 4.34 4.52 1qh6A1 ALA 139 HB3 0.14 0.03 -0.23 -0.04 1.41 1.30 1qh6A1 THR 140 H 0.11 0.23 0.17 -0.55 8.28 8.24 1qh6A1 THR 140 HA -0.09 0.33 0.98 -0.75 4.39 4.85 1qh6A1 THR 140 HB 0.03 0.00 0.20 -0.04 4.32 4.50 1qh6A1 THR 140 HG23 -0.03 0.04 0.01 -0.04 1.22 1.20 1qh6A1 PHE 141 H -0.51 0.52 0.34 -0.55 8.34 8.14 1qh6A1 PHE 141 HA -0.01 0.11 0.64 -0.75 4.62 4.61 1qh6A1 PHE 141 HB2 -0.02 0.16 -0.01 -0.04 3.15 3.24 1qh6A1 PHE 141 HB3 0.04 0.01 -0.14 -0.04 3.06 2.92 1qh6A1 PHE 141 HD2 -0.06 0.06 -0.54 -0.04 7.28 6.70 1qh6A1 PHE 141 HE2 -0.05 0.08 -0.24 -0.04 7.38 7.13 1qh6A1 PHE 141 HZ 0.14 0.10 -0.12 -0.04 7.32 7.40 1qh6A1 LYS 142 H 0.08 0.23 0.24 -0.55 8.42 8.42 1qh6A1 LYS 142 HA -0.01 0.19 0.85 -0.75 4.32 4.60 1qh6A1 LYS 142 HB2 -0.10 -0.02 0.05 -0.04 1.87 1.76 1qh6A1 LYS 142 HB3 0.13 0.08 -0.01 -0.04 1.79 1.94 1qh6A1 LYS 142 HG2 0.06 -0.04 0.03 -0.04 1.46 1.46 1qh6A1 LYS 142 HG3 0.16 0.02 -0.02 -0.04 1.46 1.59 1qh6A1 LYS 142 HD2 0.02 -0.06 -0.13 -0.04 1.69 1.47 1qh6A1 LYS 142 HD3 0.04 -0.02 -0.09 -0.04 1.68 1.57 1qh6A1 LYS 142 HE2 0.12 0.06 -0.07 -0.04 2.99 3.06 1qh6A1 LYS 142 HE3 0.05 -0.06 -0.46 -0.04 2.99 2.48 1qh6A1 GLN 143 H 0.05 0.71 0.34 -0.55 8.47 9.02 1qh6A1 GLN 143 HA -0.30 0.37 0.97 -0.75 4.36 4.64 1qh6A1 GLN 143 HB2 0.29 -0.11 -0.02 -0.04 2.15 2.26 1qh6A1 GLN 143 HB3 -0.29 0.03 -0.13 -0.04 2.02 1.59 1qh6A1 GLN 143 HG2 0.01 0.02 -0.18 -0.04 2.40 2.21 1qh6A1 GLN 143 HG3 -0.01 -0.03 -0.35 -0.04 2.39 1.96 1qh6A1 GLN 143 HE21 0.28 0.00 -0.16 -0.04 6.97 7.06 1qh6A1 GLN 143 HE22 0.22 0.00 -0.17 -0.04 7.69 7.70 1qh6A1 TYR 144 H -0.47 0.51 0.37 -0.55 8.29 8.14 1qh6A1 TYR 144 HA -0.31 0.29 1.11 -0.75 4.56 4.89 1qh6A1 TYR 144 HB2 -1.02 -0.10 0.05 -0.04 3.06 1.96 1qh6A1 TYR 144 HB3 -1.58 0.03 0.03 -0.04 2.98 1.42 1qh6A1 TYR 144 HD2 -0.20 0.02 -0.29 -0.04 7.15 6.64 1qh6A1 TYR 144 HE2 -0.04 0.06 -0.32 -0.04 6.85 6.50 1qh6A1 TRP 145 H -0.00 0.64 0.34 -0.55 7.97 8.40 1qh6A1 TRP 145 HA 0.08 0.30 1.14 -0.75 4.62 5.38 1qh6A1 TRP 145 HB2 0.18 -0.11 -0.08 -0.04 3.23 3.18 1qh6A1 TRP 145 HB3 0.05 0.04 -0.23 -0.04 3.23 3.06 1qh6A1 TRP 145 HD1 -0.02 0.15 -0.45 -0.04 7.22 6.86 1qh6A1 TRP 145 HE1 -0.06 -0.03 -0.25 -0.04 10.20 9.82 1qh6A1 TRP 145 HE3 -0.34 0.03 -0.21 -0.04 7.59 7.03 1qh6A1 TRP 145 HZ2 -0.15 0.01 -0.17 -0.04 7.44 7.09 1qh6A1 TRP 145 HZ3 -1.30 -0.00 -0.16 -0.04 7.13 5.62 1qh6A1 TRP 145 HH2 -0.55 0.01 -0.15 -0.04 7.19 6.45 1qh6A1 SER 146 H 0.52 0.60 0.33 -0.55 8.46 9.36 1qh6A1 SER 146 HA 0.47 0.30 0.79 -0.75 4.49 5.29 1qh6A1 SER 146 HB2 0.06 -0.09 0.18 -0.04 3.95 4.06 1qh6A1 SER 146 HB3 0.25 -0.01 -0.05 -0.04 3.93 4.07 1qh6A1 VAL 147 H 0.38 0.67 0.18 -0.55 8.24 8.92 1qh6A1 VAL 147 HA 0.29 0.11 1.01 -0.75 4.13 4.78 1qh6A1 VAL 147 HB 0.12 -0.03 0.14 -0.04 2.12 2.30 1qh6A1 VAL 147 HG13 -0.40 0.10 -0.04 -0.04 0.97 0.59 1qh6A1 VAL 147 HG23 0.01 0.01 -0.31 -0.04 0.95 0.61 1qh6A1 ARG 148 H 0.23 0.65 0.26 -0.55 8.46 9.05 1qh6A1 ARG 148 HA -0.60 0.01 0.50 -0.75 4.34 3.50 1qh6A1 ARG 148 HB2 -0.07 0.07 0.27 -0.04 1.90 2.12 1qh6A1 ARG 148 HB3 0.12 0.15 0.05 -0.04 1.80 2.08 1qh6A1 ARG 148 HG2 -0.25 -0.16 0.21 -0.04 1.67 1.42 1qh6A1 ARG 148 HG3 -1.15 -0.11 0.02 -0.04 1.67 0.40 1qh6A1 ARG 148 HD2 0.01 -0.09 0.06 -0.04 3.22 3.16 1qh6A1 ARG 148 HD3 -0.00 0.28 0.17 -0.04 3.22 3.63 1qh6A1 ARG 149 H -0.09 0.31 0.42 -0.55 8.46 8.55 1qh6A1 ARG 149 HA 0.07 0.15 0.67 -0.75 4.34 4.47 1qh6A1 ARG 149 HB2 0.01 -0.06 0.22 -0.04 1.90 2.03 1qh6A1 ARG 149 HB3 0.04 -0.03 0.12 -0.04 1.80 1.89 1qh6A1 ARG 149 HG2 0.01 0.02 0.05 -0.04 1.67 1.71 1qh6A1 ARG 149 HG3 0.01 0.10 0.04 -0.04 1.67 1.77 1qh6A1 ARG 149 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.14 1qh6A1 ARG 149 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1qh6A1 SER 150 H 0.06 0.14 0.05 -0.55 8.46 8.16 1qh6A1 SER 150 HA 0.13 0.16 0.82 -0.75 4.49 4.85 1qh6A1 SER 150 HB2 0.01 0.02 0.11 -0.04 3.95 4.05 1qh6A1 SER 150 HB3 0.04 -0.01 -0.04 -0.04 3.93 3.88 1qh6A1 LYS 151 H -0.19 0.08 0.16 -0.55 8.42 7.90 1qh6A1 LYS 151 HA -0.27 0.34 0.56 -0.75 4.32 4.19 1qh6A1 LYS 151 HB2 -0.27 -0.05 0.13 -0.04 1.87 1.65 1qh6A1 LYS 151 HB3 -0.31 -0.00 0.12 -0.04 1.79 1.55 1qh6A1 LYS 151 HG2 -2.03 -0.04 0.08 -0.04 1.46 -0.57 1qh6A1 LYS 151 HG3 -0.98 -0.02 0.09 -0.04 1.46 0.51 1qh6A1 LYS 151 HD2 -0.36 -0.04 0.08 -0.04 1.69 1.33 1qh6A1 LYS 151 HD3 -0.51 0.02 0.15 -0.04 1.68 1.30 1qh6A1 LYS 151 HE2 -2.12 -0.07 -0.02 -0.04 2.99 0.74 1qh6A1 LYS 151 HE3 -0.44 -0.06 0.02 -0.04 2.99 2.48 1qh6A1 ARG 152 H -0.02 0.75 0.40 -0.55 8.46 9.04 1qh6A1 ARG 152 HA 0.00 0.09 0.59 -0.75 4.34 4.27 1qh6A1 ARG 152 HB2 0.03 -0.07 0.25 -0.04 1.90 2.07 1qh6A1 ARG 152 HB3 0.02 0.12 0.05 -0.04 1.80 1.94 1qh6A1 ARG 152 HG2 0.10 0.06 0.06 -0.04 1.67 1.85 1qh6A1 ARG 152 HG3 0.15 -0.10 -0.19 -0.04 1.67 1.50 1qh6A1 ARG 152 HD2 0.05 0.14 0.11 -0.04 3.22 3.48 1qh6A1 ARG 152 HD3 0.07 0.02 0.03 -0.04 3.22 3.29 1qh6A1 THR 153 H 0.04 0.15 0.19 -0.55 8.28 8.10 1qh6A1 THR 153 HA 0.18 0.22 0.88 -0.75 4.39 4.92 1qh6A1 THR 153 HB 0.14 0.11 0.33 -0.04 4.32 4.86 1qh6A1 THR 153 HG23 0.14 -0.01 -0.09 -0.04 1.22 1.22 1qh6A1 SER 154 H -0.06 0.28 0.14 -0.55 8.46 8.28 1qh6A1 SER 154 HA -0.87 0.16 0.54 -0.75 4.49 3.57 1qh6A1 SER 154 HB2 -0.18 0.07 0.26 -0.04 3.95 4.06 1qh6A1 SER 154 HB3 -0.06 0.00 0.09 -0.04 3.93 3.92 1qh6A1 GLY 155 H -0.64 0.69 0.40 -0.55 8.43 8.33 1qh6A1 GLY 155 HA2 -0.10 0.01 0.36 -0.51 4.01 3.77 1qh6A1 GLY 155 HA3 -0.07 0.20 0.83 -0.51 4.01 4.45 1qh6A1 THR 156 H 0.05 0.23 0.21 -0.55 8.28 8.22 1qh6A1 THR 156 HA 0.12 0.35 1.15 -0.75 4.39 5.25 1qh6A1 THR 156 HB 0.05 -0.02 0.11 -0.04 4.32 4.41 1qh6A1 THR 156 HG23 0.04 -0.03 -0.25 -0.04 1.22 0.94 1qh6A1 ILE 157 H 0.14 0.72 0.29 -0.55 8.25 8.85 1qh6A1 ILE 157 HA 0.11 0.18 0.84 -0.75 4.18 4.55 1qh6A1 ILE 157 HB 0.06 -0.02 0.18 -0.04 1.89 2.06 1qh6A1 ILE 157 HG12 0.18 0.06 -0.13 -0.04 1.49 1.56 1qh6A1 ILE 157 HG13 0.30 -0.01 -0.38 -0.04 1.21 1.07 1qh6A1 ILE 157 HG23 -0.06 -0.02 -0.19 -0.04 0.93 0.62 1qh6A1 ILE 157 HD13 -0.08 0.01 -0.12 -0.04 0.88 0.65 1qh6A1 SER 158 H 0.01 0.24 -0.02 -0.55 8.46 8.14 1qh6A1 SER 158 HA -0.05 0.12 0.70 -0.75 4.49 4.50 1qh6A1 SER 158 HB2 -0.12 -0.00 0.22 -0.04 3.95 4.01 1qh6A1 SER 158 HB3 -0.10 -0.01 0.15 -0.04 3.93 3.93 1qh6A1 VAL 159 H -0.12 0.38 0.17 -0.55 8.24 8.12 1qh6A1 VAL 159 HA -0.33 0.04 0.27 -0.75 4.13 3.35 1qh6A1 VAL 159 HB -0.28 0.05 0.03 -0.04 2.12 1.88 1qh6A1 VAL 159 HG13 -0.85 0.00 -0.19 -0.04 0.97 -0.11 1qh6A1 VAL 159 HG23 -0.08 0.03 -0.06 -0.04 0.95 0.80 1qh6A1 SER 160 H -0.28 0.36 0.02 -0.55 8.46 8.01 1qh6A1 SER 160 HA -0.59 0.06 0.42 -0.75 4.49 3.62 1qh6A1 SER 160 HB2 -0.11 0.01 0.08 -0.04 3.95 3.89 1qh6A1 SER 160 HB3 -0.02 0.06 0.03 -0.04 3.93 3.95 1qh6A1 ASN 161 H -0.27 0.23 -0.38 -0.55 8.53 7.57 1qh6A1 ASN 161 HA -0.21 0.06 0.36 -0.75 4.76 4.21 1qh6A1 ASN 161 HB2 -0.34 0.13 0.10 -0.04 2.88 2.73 1qh6A1 ASN 161 HB3 -0.28 0.04 0.00 -0.04 2.79 2.51 1qh6A1 ASN 161 HD21 -0.09 0.01 0.03 -0.04 7.03 6.94 1qh6A1 ASN 161 HD22 -0.14 0.04 0.05 -0.04 7.74 7.66 1qh6A1 HIS 162 H -0.49 0.32 -0.15 -0.55 8.41 7.54 1qh6A1 HIS 162 HA -0.61 0.04 0.47 -0.75 4.63 3.78 1qh6A1 HIS 162 HB2 -0.96 0.18 0.11 -0.04 3.26 2.55 1qh6A1 HIS 162 HB3 -1.42 0.01 -0.11 -0.04 3.20 1.63 1qh6A1 HIS 162 HD2 -0.41 0.05 -0.17 -0.04 6.97 6.40 1qh6A1 HIS 162 HE1 -1.36 0.03 -0.14 -0.04 7.75 6.22 1qh6A1 PHE 163 H -0.82 0.39 -0.16 -0.55 8.34 7.20 1qh6A1 PHE 163 HA -0.63 0.05 0.36 -0.75 4.62 3.64 1qh6A1 PHE 163 HB2 -0.82 0.11 0.09 -0.04 3.15 2.48 1qh6A1 PHE 163 HB3 -0.88 -0.03 -0.05 -0.04 3.06 2.05 1qh6A1 PHE 163 HD2 -0.86 -0.02 -0.12 -0.04 7.28 6.24 1qh6A1 PHE 163 HE2 -0.65 0.00 -0.15 -0.04 7.38 6.54 1qh6A1 PHE 163 HZ -0.30 0.02 -0.14 -0.04 7.32 6.85 1qh6A1 ARG 164 H -0.21 0.48 -0.22 -0.55 8.46 7.96 1qh6A1 ARG 164 HA 0.04 0.02 0.46 -0.75 4.34 4.11 1qh6A1 ARG 164 HB2 -0.10 0.08 0.13 -0.04 1.90 1.97 1qh6A1 ARG 164 HB3 -0.03 -0.00 -0.00 -0.04 1.80 1.73 1qh6A1 ARG 164 HG2 0.10 -0.03 -0.00 -0.04 1.67 1.70 1qh6A1 ARG 164 HG3 0.06 0.06 0.01 -0.04 1.67 1.76 1qh6A1 ARG 164 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.16 1qh6A1 ARG 164 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 1qh6A1 ALA 165 H -0.23 0.48 -0.17 -0.55 8.40 7.93 1qh6A1 ALA 165 HA -0.03 0.03 0.48 -0.75 4.34 4.06 1qh6A1 ALA 165 HB3 -0.13 0.02 0.08 -0.04 1.41 1.33 1qh6A1 TRP 166 H -0.12 0.58 -0.14 -0.55 7.97 7.75 1qh6A1 TRP 166 HA -0.09 0.01 0.33 -0.75 4.62 4.12 1qh6A1 TRP 166 HB2 -0.00 0.07 0.09 -0.04 3.23 3.34 1qh6A1 TRP 166 HB3 -0.19 0.01 -0.04 -0.04 3.23 2.97 1qh6A1 TRP 166 HD1 -0.00 -0.05 -0.17 -0.04 7.22 6.97 1qh6A1 TRP 166 HE1 0.13 0.02 -0.27 -0.04 10.20 10.04 1qh6A1 TRP 166 HE3 0.11 0.05 -0.14 -0.04 7.59 7.57 1qh6A1 TRP 166 HZ2 0.05 0.04 -0.21 -0.04 7.44 7.28 1qh6A1 TRP 166 HZ3 -0.30 -0.03 -0.21 -0.04 7.13 6.54 1qh6A1 TRP 166 HH2 0.12 -0.04 -0.31 -0.04 7.19 6.92 1qh6A1 GLU 167 H 0.15 0.61 -0.10 -0.55 8.60 8.72 1qh6A1 GLU 167 HA 0.07 0.05 0.27 -0.75 4.29 3.93 1qh6A1 GLU 167 HB2 0.10 0.04 0.13 -0.04 2.09 2.31 1qh6A1 GLU 167 HB3 0.07 -0.05 -0.01 -0.04 1.99 1.96 1qh6A1 GLU 167 HG2 0.12 0.01 0.02 -0.04 2.34 2.45 1qh6A1 GLU 167 HG3 0.16 0.17 0.07 -0.04 2.34 2.70 1qh6A1 ASN 168 H 0.05 0.56 -0.31 -0.55 8.53 8.27 1qh6A1 ASN 168 HA 0.02 -0.03 0.44 -0.75 4.76 4.43 1qh6A1 ASN 168 HB2 0.00 -0.03 0.14 -0.04 2.88 2.96 1qh6A1 ASN 168 HB3 0.02 0.15 0.21 -0.04 2.79 3.13 1qh6A1 ASN 168 HD21 -0.00 -0.04 0.03 -0.04 7.03 6.98 1qh6A1 ASN 168 HD22 0.00 -0.03 0.06 -0.04 7.74 7.73 1qh6A1 LEU 169 H 0.05 0.48 -0.23 -0.55 8.37 8.12 1qh6A1 LEU 169 HA 0.00 0.07 0.55 -0.75 4.35 4.21 1qh6A1 LEU 169 HB2 0.02 0.03 0.07 -0.04 1.64 1.72 1qh6A1 LEU 169 HB3 -0.02 -0.04 0.10 -0.04 1.64 1.65 1qh6A1 LEU 169 HG 0.04 0.11 -0.00 -0.04 1.64 1.75 1qh6A1 LEU 169 HD13 0.05 -0.04 -0.20 -0.04 0.93 0.70 1qh6A1 LEU 169 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 1qh6A1 GLY 170 H 0.01 0.45 -0.61 -0.55 8.43 7.73 1qh6A1 GLY 170 HA2 0.00 -0.00 0.22 -0.51 4.01 3.72 1qh6A1 GLY 170 HA3 -0.01 0.07 0.45 -0.51 4.01 4.00 1qh6A1 MET 171 H -0.06 0.56 -0.23 -0.55 8.47 8.19 1qh6A1 MET 171 HA -0.25 0.06 0.53 -0.75 4.52 4.11 1qh6A1 MET 171 HB2 -0.32 -0.07 -0.04 -0.04 2.15 1.67 1qh6A1 MET 171 HB3 -1.69 -0.04 -0.07 -0.04 2.03 0.19 1qh6A1 MET 171 HG2 -0.45 -0.01 -0.12 -0.04 2.63 2.01 1qh6A1 MET 171 HG3 -0.21 0.09 -0.29 -0.04 2.56 2.11 1qh6A1 MET 171 HE3 -0.88 -0.01 -0.04 -0.04 2.10 1.13 1qh6A1 ASN 172 H 0.06 0.25 0.04 -0.55 8.53 8.34 1qh6A1 ASN 172 HA 0.09 -0.02 0.30 -0.75 4.76 4.38 1qh6A1 ASN 172 HB2 0.10 -0.04 0.07 -0.04 2.88 2.98 1qh6A1 ASN 172 HB3 0.07 0.03 -0.09 -0.04 2.79 2.76 1qh6A1 ASN 172 HD21 0.03 -0.00 0.02 -0.04 7.03 7.04 1qh6A1 ASN 172 HD22 0.05 -0.05 0.03 -0.04 7.74 7.73 1qh6A1 MET 173 H 0.09 0.13 0.17 -0.55 8.47 8.32 1qh6A1 MET 173 HA 0.08 0.16 0.86 -0.75 4.52 4.87 1qh6A1 MET 173 HB2 0.08 -0.07 0.07 -0.04 2.15 2.18 1qh6A1 MET 173 HB3 -0.04 0.01 -0.07 -0.04 2.03 1.89 1qh6A1 MET 173 HG2 0.17 0.00 -0.17 -0.04 2.63 2.59 1qh6A1 MET 173 HG3 0.24 0.00 -0.23 -0.04 2.56 2.53 1qh6A1 MET 173 HE3 -1.11 -0.03 -0.10 -0.04 2.10 0.82 1qh6A1 GLY 174 H -0.01 0.05 -0.05 -0.55 8.43 7.87 1qh6A1 GLY 174 HA2 -0.00 0.22 0.55 -0.51 4.01 4.27 1qh6A1 GLY 174 HA3 -0.00 0.32 -0.05 -0.51 4.01 3.76 1qh6A1 LYS 175 H -0.00 0.56 0.16 -0.55 8.42 8.57 1qh6A1 LYS 175 HA -0.04 0.05 0.32 -0.75 4.32 3.90 1qh6A1 LYS 175 HB2 0.01 -0.03 -0.12 -0.04 1.87 1.69 1qh6A1 LYS 175 HB3 -0.01 -0.16 -0.38 -0.04 1.79 1.20 1qh6A1 LYS 175 HG2 -0.01 0.09 -0.04 -0.04 1.46 1.46 1qh6A1 LYS 175 HG3 -0.00 0.18 -0.17 -0.04 1.46 1.43 1qh6A1 LYS 175 HD2 -0.03 -0.03 -0.53 -0.04 1.69 1.06 1qh6A1 LYS 175 HD3 -0.03 -0.07 -0.38 -0.04 1.68 1.17 1qh6A1 LYS 175 HE2 -0.01 0.07 -0.06 -0.04 2.99 2.95 1qh6A1 LYS 175 HE3 -0.01 0.04 -0.08 -0.04 2.99 2.89 1qh6A1 MET 176 H -0.10 0.69 0.28 -0.55 8.47 8.79 1qh6A1 MET 176 HA 0.01 0.07 0.47 -0.75 4.52 4.32 1qh6A1 MET 176 HB2 -0.45 -0.03 0.07 -0.04 2.15 1.70 1qh6A1 MET 176 HB3 -0.51 -0.00 -0.07 -0.04 2.03 1.41 1qh6A1 MET 176 HG2 -0.16 -0.01 -0.10 -0.04 2.63 2.31 1qh6A1 MET 176 HG3 -0.33 0.00 -0.14 -0.04 2.56 2.05 1qh6A1 MET 176 HE3 0.12 0.00 -0.10 -0.04 2.10 2.08 1qh6A1 TYR 177 H 0.27 0.51 0.43 -0.55 8.29 8.95 1qh6A1 TYR 177 HA 0.13 0.17 0.87 -0.75 4.56 4.98 1qh6A1 TYR 177 HB2 0.02 0.01 -0.12 -0.04 3.06 2.93 1qh6A1 TYR 177 HB3 0.12 0.03 -0.13 -0.04 2.98 2.96 1qh6A1 TYR 177 HD2 -0.00 -0.01 -0.18 -0.04 7.15 6.91 1qh6A1 TYR 177 HE2 -0.16 0.01 -0.09 -0.04 6.85 6.58 1qh6A1 GLU 178 H 0.40 0.38 0.38 -0.55 8.60 9.21 1qh6A1 GLU 178 HA 0.23 0.30 0.63 -0.75 4.29 4.70 1qh6A1 GLU 178 HB2 0.15 0.13 -0.18 -0.04 2.09 2.15 1qh6A1 GLU 178 HB3 0.38 -0.20 0.00 -0.04 1.99 2.13 1qh6A1 GLU 178 HG2 0.17 0.00 -0.31 -0.04 2.34 2.16 1qh6A1 GLU 178 HG3 0.06 0.09 -0.18 -0.04 2.34 2.27 1qh6A1 VAL 179 H 0.22 0.62 0.30 -0.55 8.24 8.82 1qh6A1 VAL 179 HA 0.30 0.16 0.62 -0.75 4.13 4.46 1qh6A1 VAL 179 HB 0.47 0.02 -0.05 -0.04 2.12 2.51 1qh6A1 VAL 179 HG13 0.34 -0.00 0.01 -0.04 0.97 1.28 1qh6A1 VAL 179 HG23 0.25 -0.02 -0.09 -0.04 0.95 1.05 1qh6A1 ALA 180 H 0.15 0.42 0.26 -0.55 8.40 8.69 1qh6A1 ALA 180 HA 0.16 0.05 0.69 -0.75 4.34 4.48 1qh6A1 ALA 180 HB3 0.14 0.03 -0.32 -0.04 1.41 1.23 1qh6A1 LEU 181 H 0.16 0.39 0.30 -0.55 8.37 8.68 1qh6A1 LEU 181 HA 0.03 0.09 0.68 -0.75 4.35 4.40 1qh6A1 LEU 181 HB2 0.08 -0.08 0.17 -0.04 1.64 1.76 1qh6A1 LEU 181 HB3 0.17 0.08 0.24 -0.04 1.64 2.10 1qh6A1 LEU 181 HG -0.01 0.00 0.02 -0.04 1.64 1.61 1qh6A1 LEU 181 HD13 -0.01 0.02 -0.19 -0.04 0.93 0.71 1qh6A1 LEU 181 HD23 -0.36 0.03 -0.06 -0.04 0.89 0.47 1qh6A1 THR 182 H 0.05 0.85 0.49 -0.55 8.28 9.13 1qh6A1 THR 182 HA 0.18 0.32 1.11 -0.75 4.39 5.24 1qh6A1 THR 182 HB 0.04 -0.05 -0.11 -0.04 4.32 4.15 1qh6A1 THR 182 HG23 -0.26 -0.02 -0.34 -0.04 1.22 0.56 1qh6A1 VAL 183 H 0.23 0.67 0.33 -0.55 8.24 8.92 1qh6A1 VAL 183 HA 0.12 0.29 0.99 -0.75 4.13 4.77 1qh6A1 VAL 183 HB 0.36 -0.03 0.10 -0.04 2.12 2.51 1qh6A1 VAL 183 HG13 0.18 -0.01 -0.26 -0.04 0.97 0.83 1qh6A1 VAL 183 HG23 0.19 -0.01 -0.17 -0.04 0.95 0.92 1qh6A1 GLU 184 H 0.10 0.61 0.28 -0.55 8.60 9.05 1qh6A1 GLU 184 HA -0.15 0.32 1.17 -0.75 4.29 4.87 1qh6A1 GLU 184 HB2 0.10 -0.02 -0.11 -0.04 2.09 2.02 1qh6A1 GLU 184 HB3 0.13 -0.12 0.02 -0.04 1.99 1.98 1qh6A1 GLU 184 HG2 -0.08 -0.05 -0.42 -0.04 2.34 1.75 1qh6A1 GLU 184 HG3 -0.01 0.20 0.00 -0.04 2.34 2.50 1qh6A1 GLY 185 H -0.37 0.70 0.29 -0.55 8.43 8.51 1qh6A1 GLY 185 HA2 -0.16 0.22 0.96 -0.51 4.01 4.52 1qh6A1 GLY 185 HA3 -0.74 -0.03 0.10 -0.51 4.01 2.83 1qh6A1 TYR 186 H 0.11 0.66 0.07 -0.55 8.29 8.58 1qh6A1 TYR 186 HA -0.03 0.34 0.97 -0.75 4.56 5.09 1qh6A1 TYR 186 HB2 -0.07 -0.04 -0.27 -0.04 3.06 2.64 1qh6A1 TYR 186 HB3 -0.07 -0.06 -0.02 -0.04 2.98 2.79 1qh6A1 TYR 186 HD2 -0.03 -0.04 -0.06 -0.04 7.15 6.97 1qh6A1 TYR 186 HE2 -0.03 -0.04 -0.08 -0.04 6.85 6.66 1qh6A1 GLN 187 H -0.34 0.64 0.15 -0.55 8.47 8.37 1qh6A1 GLN 187 HA -0.17 0.28 0.45 -0.75 4.36 4.16 1qh6A1 GLN 187 HB2 -0.29 0.01 -0.19 -0.04 2.15 1.64 1qh6A1 GLN 187 HB3 -0.17 -0.04 0.18 -0.04 2.02 1.94 1qh6A1 GLN 187 HG2 -0.38 0.05 0.16 -0.04 2.40 2.19 1qh6A1 GLN 187 HG3 -1.35 0.01 0.05 -0.04 2.39 1.07 1qh6A1 GLN 187 HE21 -0.06 -0.02 0.00 -0.04 6.97 6.85 1qh6A1 GLN 187 HE22 -0.24 -0.01 0.03 -0.04 7.69 7.43 1qh6A1 SER 188 H 0.10 0.22 -0.04 -0.55 8.46 8.18 1qh6A1 SER 188 HA 0.08 0.10 0.72 -0.75 4.49 4.64 1qh6A1 SER 188 HB2 0.20 0.19 0.15 -0.04 3.95 4.44 1qh6A1 SER 188 HB3 0.16 0.06 -0.18 -0.04 3.93 3.93 1qh6A1 SER 189 H 0.04 0.57 0.31 -0.55 8.46 8.83 1qh6A1 SER 189 HA -0.32 0.10 0.58 -0.75 4.49 4.10 1qh6A1 SER 189 HB2 -0.16 0.04 0.12 -0.04 3.95 3.91 1qh6A1 SER 189 HB3 -0.24 0.15 0.29 -0.04 3.93 4.08 1qh6A1 GLY 190 H -1.22 0.65 0.39 -0.55 8.43 7.71 1qh6A1 GLY 190 HA2 -0.62 0.11 0.35 -0.51 4.01 3.34 1qh6A1 GLY 190 HA3 -1.16 0.02 0.69 -0.51 4.01 3.05 1qh6A1 SER 191 H -0.52 0.60 0.20 -0.55 8.46 8.20 1qh6A1 SER 191 HA -0.22 0.18 0.77 -0.75 4.49 4.46 1qh6A1 SER 191 HB2 -0.08 0.09 0.22 -0.04 3.95 4.14 1qh6A1 SER 191 HB3 -0.21 -0.01 -0.09 -0.04 3.93 3.57 1qh6A1 ALA 192 H 0.11 0.74 0.37 -0.55 8.40 9.08 1qh6A1 ALA 192 HA 0.18 0.30 0.87 -0.75 4.34 4.93 1qh6A1 ALA 192 HB3 0.36 -0.00 -0.12 -0.04 1.41 1.60 1qh6A1 ASN 193 H 0.10 0.65 0.31 -0.55 8.53 9.05 1qh6A1 ASN 193 HA -0.02 0.16 1.04 -0.75 4.76 5.19 1qh6A1 ASN 193 HB2 0.04 0.03 0.07 -0.04 2.88 2.98 1qh6A1 ASN 193 HB3 0.11 -0.06 0.29 -0.04 2.79 3.09 1qh6A1 ASN 193 HD21 0.08 0.03 -0.05 -0.04 7.03 7.05 1qh6A1 ASN 193 HD22 0.07 -0.02 0.02 -0.04 7.74 7.77 1qh6A1 VAL 194 H -0.30 0.62 0.27 -0.55 8.24 8.28 1qh6A1 VAL 194 HA -0.27 0.08 0.89 -0.75 4.13 4.09 1qh6A1 VAL 194 HB -1.10 0.08 0.28 -0.04 2.12 1.34 1qh6A1 VAL 194 HG13 -0.30 0.00 -0.07 -0.04 0.97 0.56 1qh6A1 VAL 194 HG23 -0.51 -0.02 -0.12 -0.04 0.95 0.26 1qh6A1 TYR 195 H -0.42 0.34 0.31 -0.55 8.29 7.96 1qh6A1 TYR 195 HA -0.06 0.12 0.67 -0.75 4.56 4.54 1qh6A1 TYR 195 HB2 0.01 -0.02 0.10 -0.04 3.06 3.11 1qh6A1 TYR 195 HB3 -0.01 -0.02 0.00 -0.04 2.98 2.90 1qh6A1 TYR 195 HD2 -0.00 0.03 -0.10 -0.04 7.15 7.03 1qh6A1 TYR 195 HE2 -0.01 -0.02 -0.20 -0.04 6.85 6.58 1qh6A1 SER 196 H -0.41 0.41 0.10 -0.55 8.46 8.01 1qh6A1 SER 196 HA -0.03 0.12 0.66 -0.75 4.49 4.48 1qh6A1 SER 196 HB2 0.09 0.12 -0.11 -0.04 3.95 4.01 1qh6A1 SER 196 HB3 -0.24 -0.06 -0.02 -0.04 3.93 3.57 1qh6A1 ASN 197 H -0.05 0.17 -0.04 -0.55 8.53 8.07 1qh6A1 ASN 197 HA 0.06 0.17 0.65 -0.75 4.76 4.87 1qh6A1 ASN 197 HB2 -0.05 0.08 -0.06 -0.04 2.88 2.81 1qh6A1 ASN 197 HB3 -0.12 0.01 -0.20 -0.04 2.79 2.44 1qh6A1 ASN 197 HD21 0.17 0.20 0.17 -0.04 7.03 7.52 1qh6A1 ASN 197 HD22 0.05 0.55 0.21 -0.04 7.74 8.51 1qh6A1 THR 198 H 0.09 0.70 0.30 -0.55 8.28 8.82 1qh6A1 THR 198 HA 0.22 0.20 1.12 -0.75 4.39 5.17 1qh6A1 THR 198 HB 0.09 -0.07 0.15 -0.04 4.32 4.46 1qh6A1 THR 198 HG23 0.13 0.02 -0.14 -0.04 1.22 1.19 1qh6A1 LEU 199 H 0.39 0.21 0.17 -0.55 8.37 8.60 1qh6A1 LEU 199 HA 0.13 0.19 0.95 -0.75 4.35 4.87 1qh6A1 LEU 199 HB2 0.19 -0.01 0.06 -0.04 1.64 1.83 1qh6A1 LEU 199 HB3 0.11 0.01 0.18 -0.04 1.64 1.89 1qh6A1 LEU 199 HG 0.06 0.02 -0.39 -0.04 1.64 1.29 1qh6A1 LEU 199 HD13 0.11 0.01 -0.08 -0.04 0.93 0.94 1qh6A1 LEU 199 HD23 0.03 0.01 -0.05 -0.04 0.89 0.83 1qh6A1 ARG 200 H 0.08 0.77 0.36 -0.55 8.46 9.11 1qh6A1 ARG 200 HA 0.05 0.34 0.64 -0.75 4.34 4.62 1qh6A1 ARG 200 HB2 0.05 -0.04 0.00 -0.04 1.90 1.86 1qh6A1 ARG 200 HB3 0.04 -0.16 -0.42 -0.04 1.80 1.22 1qh6A1 ARG 200 HG2 0.05 0.08 -0.55 -0.04 1.67 1.20 1qh6A1 ARG 200 HG3 0.07 -0.06 -0.38 -0.04 1.67 1.27 1qh6A1 ARG 200 HD2 0.05 -0.08 -0.13 -0.04 3.22 3.01 1qh6A1 ARG 200 HD3 0.04 0.02 -0.15 -0.04 3.22 3.09 1qh6A1 ILE 201 H 0.04 0.77 0.07 -0.55 8.25 8.58 1qh6A1 ILE 201 HA 0.06 0.37 0.99 -0.75 4.18 4.84 1qh6A1 ILE 201 HB 0.06 0.06 0.12 -0.04 1.89 2.09 1qh6A1 ILE 201 HG12 0.15 -0.02 -0.17 -0.04 1.49 1.41 1qh6A1 ILE 201 HG13 0.08 -0.10 -0.42 -0.04 1.21 0.73 1qh6A1 ILE 201 HG23 0.09 -0.00 -0.18 -0.04 0.93 0.79 1qh6A1 ILE 201 HD13 0.15 0.01 -0.09 -0.04 0.88 0.90 1qh6A1 ASN 202 H 0.03 0.59 0.19 -0.55 8.53 8.80 1qh6A1 ASN 202 HA 0.02 -0.06 0.37 -0.75 4.76 4.34 1qh6A1 ASN 202 HB2 0.03 0.22 -0.21 -0.04 2.88 2.87 1qh6A1 ASN 202 HB3 0.02 -0.00 0.23 -0.04 2.79 3.00 1qh6A1 ASN 202 HD21 0.02 0.13 0.07 -0.04 7.03 7.20 1qh6A1 ASN 202 HD22 0.02 0.03 -0.01 -0.04 7.74 7.74 1qh6A1 GLY 203 H 0.03 0.07 -0.36 -0.55 8.43 7.61 1qh6A1 GLY 203 HA2 0.02 -0.05 0.17 -0.51 4.01 3.65 1qh6A1 GLY 203 HA3 0.02 0.10 0.31 -0.51 4.01 3.93 1qh6A1 ASN 204 H 0.03 0.40 -0.64 -0.55 8.53 7.78 1qh6A1 ASN 204 HA 0.03 0.15 0.76 -0.75 4.76 4.94 1qh6A1 ASN 204 HB2 0.02 0.18 0.13 -0.04 2.88 3.18 1qh6A1 ASN 204 HB3 0.02 0.04 0.00 -0.04 2.79 2.81 1qh6A1 ASN 204 HD21 0.02 -0.08 -0.01 -0.04 7.03 6.91 1qh6A1 ASN 204 HD22 0.02 0.36 0.02 -0.04 7.74 8.10 1qh6A1 PRO 205 HA 0.06 0.16 0.53 -0.51 4.44 4.68 1qh6A1 PRO 205 HB2 0.08 0.14 -0.03 -0.04 2.28 2.43 1qh6A1 PRO 205 HB3 0.09 -0.06 0.07 -0.04 2.02 2.08 1qh6A1 PRO 205 HG2 0.05 0.02 0.08 -0.04 2.03 2.14 1qh6A1 PRO 205 HG3 0.05 0.00 0.07 -0.04 2.03 2.12 1qh6A1 PRO 205 HD2 0.03 0.08 0.23 -0.04 3.68 3.98 1qh6A1 PRO 205 HD3 0.04 0.28 0.30 -0.04 3.65 4.23 1qh6A1 LEU 206 H 0.03 0.32 0.35 -0.55 8.37 8.52 1qh6A1 LEU 206 HA -0.08 0.05 0.49 -0.75 4.35 4.05 1qh6A1 LEU 206 HB2 -0.23 0.02 0.23 -0.04 1.64 1.62 1qh6A1 LEU 206 HB3 -0.58 -0.04 0.05 -0.04 1.64 1.03 1qh6A1 LEU 206 HG -0.34 0.11 0.08 -0.04 1.64 1.46 1qh6A1 LEU 206 HD13 -0.16 -0.02 0.03 -0.04 0.93 0.74 1qh6A1 LEU 206 HD23 -0.82 -0.04 -0.02 -0.04 0.89 -0.03 1qh6A1 SER 207 H -0.07 0.31 0.12 -0.55 8.46 8.27 1qh6A1 SER 207 HA 0.03 0.16 0.34 -0.75 4.49 4.26 1qh6A1 SER 207 HB2 0.02 -0.03 0.07 -0.04 3.95 3.97 1qh6A1 SER 207 HB3 0.03 0.16 -0.20 -0.04 3.93 3.88