============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 14 1.000 26.019 43.822 167.180 -99.200 -91.000 PHE 28 1.000 24.924 37.795 173.614 -99.200 -91.000 TYR 39 0.840 29.062 44.311 175.048 -99.200 -91.000 PHE 50 1.000 29.403 27.697 161.189 -99.200 -91.000 TYR 55 0.840 41.038 40.989 158.915 -99.200 -91.000 PHE 60 1.000 29.470 35.923 156.242 -99.200 -91.000 HIS 76 0.900 34.134 22.710 151.907 -99.200 -91.000 TYR 91 0.840 33.487 26.525 148.567 -99.200 -91.000 TRP 92 1.040 34.000 35.615 153.936 -99.200 -91.000 TRP6 92 1.020 33.510 37.211 152.247 -99.200 -91.000 PHE 102 1.000 37.619 36.836 170.393 -99.200 -91.000 PHE 109 1.000 25.331 50.574 182.091 -99.200 -91.000 TYR 152 0.840 28.649 71.732 175.343 -99.200 -91.000 TYR 165 0.840 20.555 69.397 168.698 -99.200 -91.000 TYR 172 0.840 17.082 64.321 187.895 -99.200 -91.000 PHE 178 1.000 22.364 63.781 185.783 -99.200 -91.000 PHE 180 1.000 26.498 60.916 184.213 -99.200 -91.000 TYR 194 0.840 18.470 52.572 170.548 -99.200 -91.000 TRP 199 1.040 27.052 52.882 187.538 -99.200 -91.000 TRP6 199 1.020 29.297 52.274 187.080 -99.200 -91.000 PHE 209 1.000 22.815 55.908 174.462 -99.200 -91.000 TYR 216 0.840 24.092 50.093 169.759 -99.200 -91.000 HIS 226 0.900 29.182 60.554 189.245 -99.200 -91.000 PHE 228 1.000 23.764 60.067 189.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b8hA1 MET 1 HA 0.05 -0.06 0.26 -0.75 4.52 4.02 1b8hA1 MET 1 HB2 0.04 0.01 0.09 -0.04 2.15 2.24 1b8hA1 MET 1 HB3 0.11 -0.14 0.18 -0.04 2.03 2.13 1b8hA1 MET 1 HG2 0.35 0.05 -0.04 -0.04 2.63 2.95 1b8hA1 MET 1 HG3 0.14 -0.05 -0.25 -0.04 2.56 2.36 1b8hA1 MET 1 HE3 -0.38 -0.05 -0.05 -0.04 2.10 1.58 1b8hA1 LYS 2 H 0.02 0.19 0.19 -0.55 8.42 8.26 1b8hA1 LYS 2 HA 0.01 0.27 0.80 -0.75 4.32 4.64 1b8hA1 LYS 2 HB2 -0.01 -0.14 -0.00 -0.04 1.87 1.68 1b8hA1 LYS 2 HB3 -0.01 0.01 0.04 -0.04 1.79 1.78 1b8hA1 LYS 2 HG2 0.00 0.36 -0.02 -0.04 1.46 1.76 1b8hA1 LYS 2 HG3 0.01 -0.13 -0.26 -0.04 1.46 1.04 1b8hA1 LYS 2 HD2 -0.01 -0.16 -0.01 -0.04 1.69 1.47 1b8hA1 LYS 2 HD3 -0.01 0.01 0.06 -0.04 1.68 1.70 1b8hA1 LYS 2 HE2 -0.01 -0.17 0.03 -0.04 2.99 2.79 1b8hA1 LYS 2 HE3 -0.01 0.18 -0.04 -0.04 2.99 3.09 1b8hA1 LEU 3 H -0.03 0.36 0.05 -0.55 8.37 8.21 1b8hA1 LEU 3 HA -0.04 0.03 0.89 -0.75 4.35 4.48 1b8hA1 LEU 3 HB2 -0.05 0.06 0.05 -0.04 1.64 1.65 1b8hA1 LEU 3 HB3 -0.05 -0.05 -0.04 -0.04 1.64 1.46 1b8hA1 LEU 3 HG 0.01 -0.02 -0.55 -0.04 1.64 1.03 1b8hA1 LEU 3 HD13 0.04 0.00 -0.17 -0.04 0.93 0.77 1b8hA1 LEU 3 HD23 -0.04 0.04 -0.12 -0.04 0.89 0.73 1b8hA1 SER 4 H -0.04 0.05 0.11 -0.55 8.46 8.03 1b8hA1 SER 4 HA -0.04 0.25 0.51 -0.75 4.49 4.46 1b8hA1 SER 4 HB2 -0.03 -0.02 0.18 -0.04 3.95 4.04 1b8hA1 SER 4 HB3 -0.03 0.12 0.12 -0.04 3.93 4.10 1b8hA1 LYS 5 H -0.04 0.19 0.18 -0.55 8.42 8.20 1b8hA1 LYS 5 HA -0.05 0.17 0.37 -0.75 4.32 4.05 1b8hA1 LYS 5 HB2 -0.03 -0.06 0.12 -0.04 1.87 1.86 1b8hA1 LYS 5 HB3 -0.04 0.06 0.04 -0.04 1.79 1.82 1b8hA1 LYS 5 HG2 -0.04 -0.04 0.15 -0.04 1.46 1.49 1b8hA1 LYS 5 HG3 -0.03 0.04 0.06 -0.04 1.46 1.49 1b8hA1 LYS 5 HD2 -0.04 0.02 0.03 -0.04 1.69 1.65 1b8hA1 LYS 5 HD3 -0.05 0.03 -0.00 -0.04 1.68 1.62 1b8hA1 LYS 5 HE2 -0.04 -0.00 0.04 -0.04 2.99 2.95 1b8hA1 LYS 5 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.93 1b8hA1 ASP 6 H -0.04 0.08 -0.10 -0.55 8.40 7.79 1b8hA1 ASP 6 HA -0.05 0.10 0.34 -0.75 4.63 4.27 1b8hA1 ASP 6 HB2 -0.05 -0.09 0.09 -0.04 2.71 2.62 1b8hA1 ASP 6 HB3 -0.05 0.08 -0.04 -0.04 2.70 2.65 1b8hA1 THR 7 H -0.06 0.03 -0.26 -0.55 8.28 7.43 1b8hA1 THR 7 HA -0.12 0.05 0.39 -0.75 4.39 3.95 1b8hA1 THR 7 HB -0.07 0.13 0.07 -0.04 4.32 4.41 1b8hA1 THR 7 HG23 -0.10 0.03 -0.12 -0.04 1.22 0.99 1b8hA1 ILE 8 H -0.07 0.56 -0.20 -0.55 8.25 7.99 1b8hA1 ILE 8 HA -0.08 -0.01 0.24 -0.75 4.18 3.57 1b8hA1 ILE 8 HB -0.07 0.05 0.08 -0.04 1.89 1.92 1b8hA1 ILE 8 HG12 -0.09 -0.07 -0.07 -0.04 1.49 1.22 1b8hA1 ILE 8 HG13 -0.07 0.14 -0.13 -0.04 1.21 1.10 1b8hA1 ILE 8 HG23 -0.08 -0.01 -0.14 -0.04 0.93 0.66 1b8hA1 ILE 8 HD13 -0.10 0.01 -0.13 -0.04 0.88 0.62 1b8hA1 ALA 9 H -0.07 0.63 -0.27 -0.55 8.40 8.15 1b8hA1 ALA 9 HA -0.04 0.01 0.35 -0.75 4.34 3.91 1b8hA1 ALA 9 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 1b8hA1 ILE 10 H -0.11 0.51 0.00 -0.55 8.25 8.10 1b8hA1 ILE 10 HA -0.06 -0.01 0.36 -0.75 4.18 3.72 1b8hA1 ILE 10 HB -0.35 0.08 0.08 -0.04 1.89 1.66 1b8hA1 ILE 10 HG12 -0.08 -0.06 -0.00 -0.04 1.49 1.30 1b8hA1 ILE 10 HG13 -0.11 0.22 0.13 -0.04 1.21 1.40 1b8hA1 ILE 10 HG23 -0.54 -0.01 -0.12 -0.04 0.93 0.21 1b8hA1 ILE 10 HD13 -0.14 -0.01 -0.08 -0.04 0.88 0.61 1b8hA1 LEU 11 H -0.21 0.59 -0.19 -0.55 8.37 8.01 1b8hA1 LEU 11 HA -0.24 -0.02 0.29 -0.75 4.35 3.64 1b8hA1 LEU 11 HB2 -0.10 0.16 -0.01 -0.04 1.64 1.65 1b8hA1 LEU 11 HB3 -0.05 -0.03 -0.10 -0.04 1.64 1.42 1b8hA1 LEU 11 HG -0.26 0.00 -0.08 -0.04 1.64 1.27 1b8hA1 LEU 11 HD13 -0.07 -0.01 -0.18 -0.04 0.93 0.63 1b8hA1 LEU 11 HD23 -0.14 -0.01 -0.09 -0.04 0.89 0.61 1b8hA1 LYS 12 H -0.04 0.45 -0.53 -0.55 8.42 7.74 1b8hA1 LYS 12 HA 0.01 -0.01 0.44 -0.75 4.32 4.01 1b8hA1 LYS 12 HB2 -0.03 0.16 0.10 -0.04 1.87 2.06 1b8hA1 LYS 12 HB3 -0.01 0.13 0.11 -0.04 1.79 1.98 1b8hA1 LYS 12 HG2 0.00 -0.02 -0.07 -0.04 1.46 1.33 1b8hA1 LYS 12 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 1b8hA1 LYS 12 HD2 -0.03 0.00 -0.08 -0.04 1.69 1.54 1b8hA1 LYS 12 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.55 1b8hA1 LYS 12 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1b8hA1 LYS 12 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1b8hA1 ASN 13 H 0.05 0.43 -0.11 -0.55 8.53 8.36 1b8hA1 ASN 13 HA 0.08 0.04 0.45 -0.75 4.76 4.57 1b8hA1 ASN 13 HB2 0.11 -0.04 0.08 -0.04 2.88 2.99 1b8hA1 ASN 13 HB3 0.21 0.18 0.25 -0.04 2.79 3.40 1b8hA1 ASN 13 HD21 0.06 0.11 -0.11 -0.04 7.03 7.05 1b8hA1 ASN 13 HD22 0.08 -0.03 -0.07 -0.04 7.74 7.68 1b8hA1 PHE 14 H 0.39 0.72 0.06 -0.55 8.34 8.95 1b8hA1 PHE 14 HA -0.01 -0.03 0.30 -0.75 4.62 4.13 1b8hA1 PHE 14 HB2 -0.05 0.00 0.12 -0.04 3.15 3.18 1b8hA1 PHE 14 HB3 -0.06 0.03 -0.09 -0.04 3.06 2.90 1b8hA1 PHE 14 HD2 -0.08 0.02 -0.12 -0.04 7.28 7.05 1b8hA1 PHE 14 HE2 -0.25 -0.03 -0.29 -0.04 7.38 6.77 1b8hA1 PHE 14 HZ -0.27 -0.08 -0.43 -0.04 7.32 6.49 1b8hA1 ALA 15 H 0.12 0.45 -0.54 -0.55 8.40 7.88 1b8hA1 ALA 15 HA 0.04 0.25 0.34 -0.75 4.34 4.21 1b8hA1 ALA 15 HB3 0.04 0.01 0.02 -0.04 1.41 1.43 1b8hA1 SER 16 H 0.05 0.59 -0.52 -0.55 8.46 8.04 1b8hA1 SER 16 HA 0.00 0.04 0.57 -0.75 4.49 4.34 1b8hA1 SER 16 HB2 -0.01 -0.09 0.08 -0.04 3.95 3.88 1b8hA1 SER 16 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 1b8hA1 ILE 17 H -0.00 0.44 -0.19 -0.55 8.25 7.94 1b8hA1 ILE 17 HA -0.04 0.06 0.68 -0.75 4.18 4.13 1b8hA1 ILE 17 HB -0.11 0.11 0.04 -0.04 1.89 1.89 1b8hA1 ILE 17 HG12 -0.05 -0.04 -0.05 -0.04 1.49 1.30 1b8hA1 ILE 17 HG13 -0.02 0.09 -0.10 -0.04 1.21 1.14 1b8hA1 ILE 17 HG23 -0.06 -0.04 -0.14 -0.04 0.93 0.65 1b8hA1 ILE 17 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 1b8hA1 ASN 18 H -0.02 0.55 -0.05 -0.55 8.53 8.46 1b8hA1 ASN 18 HA -0.03 -0.03 0.74 -0.75 4.76 4.70 1b8hA1 ASN 18 HB2 -0.03 0.02 -0.27 -0.04 2.88 2.56 1b8hA1 ASN 18 HB3 -0.03 0.08 0.12 -0.04 2.79 2.92 1b8hA1 ASN 18 HD21 0.02 -0.11 0.17 -0.04 7.03 7.07 1b8hA1 ASN 18 HD22 0.00 0.50 0.18 -0.04 7.74 8.39 1b8hA1 SER 19 H -0.04 0.08 0.16 -0.55 8.46 8.11 1b8hA1 SER 19 HA -0.02 0.17 0.49 -0.75 4.49 4.38 1b8hA1 SER 19 HB2 -0.09 -0.08 0.21 -0.04 3.95 3.96 1b8hA1 SER 19 HB3 -0.05 0.01 0.19 -0.04 3.93 4.05 1b8hA1 GLY 20 H -0.05 -0.01 -0.32 -0.55 8.43 7.51 1b8hA1 GLY 20 HA2 -0.02 -0.02 0.78 -0.51 4.01 4.24 1b8hA1 GLY 20 HA3 -0.05 0.02 0.38 -0.51 4.01 3.86 1b8hA1 ILE 21 H 0.01 0.58 0.30 -0.55 8.25 8.59 1b8hA1 ILE 21 HA 0.03 0.12 0.49 -0.75 4.18 4.07 1b8hA1 ILE 21 HB 0.02 0.25 -0.37 -0.04 1.89 1.75 1b8hA1 ILE 21 HG12 -0.03 0.01 -0.03 -0.04 1.49 1.40 1b8hA1 ILE 21 HG13 0.03 0.08 0.22 -0.04 1.21 1.50 1b8hA1 ILE 21 HG23 -0.06 -0.04 -0.22 -0.04 0.93 0.57 1b8hA1 ILE 21 HD13 0.10 -0.03 -0.10 -0.04 0.88 0.81 1b8hA1 LEU 22 H -0.05 0.31 0.18 -0.55 8.37 8.27 1b8hA1 LEU 22 HA -0.17 0.09 1.12 -0.75 4.35 4.65 1b8hA1 LEU 22 HB2 -0.56 -0.03 -0.06 -0.04 1.64 0.95 1b8hA1 LEU 22 HB3 -0.39 0.04 0.12 -0.04 1.64 1.37 1b8hA1 LEU 22 HG -0.30 0.02 -0.15 -0.04 1.64 1.17 1b8hA1 LEU 22 HD13 -0.98 -0.01 -0.10 -0.04 0.93 -0.20 1b8hA1 LEU 22 HD23 -0.21 -0.00 -0.59 -0.04 0.89 0.05 1b8hA1 LEU 23 H -0.17 0.66 0.34 -0.55 8.37 8.65 1b8hA1 LEU 23 HA -0.14 0.10 0.80 -0.75 4.35 4.35 1b8hA1 LEU 23 HB2 -0.26 -0.00 0.19 -0.04 1.64 1.53 1b8hA1 LEU 23 HB3 -0.22 0.05 -0.01 -0.04 1.64 1.41 1b8hA1 LEU 23 HG -0.18 -0.05 -0.12 -0.04 1.64 1.25 1b8hA1 LEU 23 HD13 -0.22 -0.01 -0.10 -0.04 0.93 0.56 1b8hA1 LEU 23 HD23 -0.14 0.01 -0.07 -0.04 0.89 0.66 1b8hA1 SER 24 H -0.10 0.25 0.21 -0.55 8.46 8.27 1b8hA1 SER 24 HA -0.09 0.09 0.94 -0.75 4.49 4.68 1b8hA1 SER 24 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 1b8hA1 SER 24 HB3 -0.01 0.02 0.01 -0.04 3.93 3.91 1b8hA1 GLN 25 H -0.04 0.05 -0.00 -0.55 8.47 7.94 1b8hA1 GLN 25 HA -0.04 0.06 0.30 -0.75 4.36 3.93 1b8hA1 GLN 25 HB2 0.00 -0.11 -0.00 -0.04 2.15 2.00 1b8hA1 GLN 25 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 1b8hA1 GLN 25 HG2 0.02 -0.01 -0.05 -0.04 2.40 2.32 1b8hA1 GLN 25 HG3 0.02 0.21 0.03 -0.04 2.39 2.61 1b8hA1 GLN 25 HE21 0.05 -0.01 -0.02 -0.04 6.97 6.95 1b8hA1 GLN 25 HE22 0.04 0.00 -0.01 -0.04 7.69 7.68 1b8hA1 GLY 26 H -0.01 0.33 0.47 -0.55 8.43 8.66 1b8hA1 GLY 26 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 1b8hA1 GLY 26 HA3 0.04 0.13 0.73 -0.51 4.01 4.40 1b8hA1 LYS 27 H 0.06 0.16 0.12 -0.55 8.42 8.21 1b8hA1 LYS 27 HA -0.00 0.29 0.98 -0.75 4.32 4.83 1b8hA1 LYS 27 HB2 0.03 -0.07 0.16 -0.04 1.87 1.95 1b8hA1 LYS 27 HB3 0.01 0.37 0.20 -0.04 1.79 2.33 1b8hA1 LYS 27 HG2 0.00 0.01 -0.23 -0.04 1.46 1.19 1b8hA1 LYS 27 HG3 0.01 -0.10 -0.12 -0.04 1.46 1.20 1b8hA1 LYS 27 HD2 0.00 -0.05 0.00 -0.04 1.69 1.60 1b8hA1 LYS 27 HD3 -0.00 0.24 -0.11 -0.04 1.68 1.76 1b8hA1 LYS 27 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.85 1b8hA1 LYS 27 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 1b8hA1 PHE 28 H 0.10 0.26 -0.15 -0.55 8.34 8.00 1b8hA1 PHE 28 HA -0.03 0.21 1.04 -0.75 4.62 5.09 1b8hA1 PHE 28 HB2 -0.01 0.00 -0.04 -0.04 3.15 3.06 1b8hA1 PHE 28 HB3 -0.01 -0.02 0.05 -0.04 3.06 3.04 1b8hA1 PHE 28 HD2 0.01 -0.00 -0.12 -0.04 7.28 7.13 1b8hA1 PHE 28 HE2 0.05 -0.04 -0.11 -0.04 7.38 7.24 1b8hA1 PHE 28 HZ 0.12 -0.07 -0.05 -0.04 7.32 7.28 1b8hA1 ILE 29 H -0.62 0.59 0.40 -0.55 8.25 8.06 1b8hA1 ILE 29 HA -0.38 0.20 0.97 -0.75 4.18 4.22 1b8hA1 ILE 29 HB -0.19 0.03 0.04 -0.04 1.89 1.72 1b8hA1 ILE 29 HG12 -0.31 0.11 0.07 -0.04 1.49 1.32 1b8hA1 ILE 29 HG13 -0.36 -0.08 -0.07 -0.04 1.21 0.66 1b8hA1 ILE 29 HG23 -0.19 -0.01 -0.17 -0.04 0.93 0.51 1b8hA1 ILE 29 HD13 -0.52 -0.02 -0.13 -0.04 0.88 0.18 1b8hA1 MET 30 H -0.17 0.36 0.29 -0.55 8.47 8.40 1b8hA1 MET 30 HA -0.15 0.20 0.83 -0.75 4.52 4.65 1b8hA1 MET 30 HB2 -0.20 0.04 0.16 -0.04 2.15 2.11 1b8hA1 MET 30 HB3 -0.29 0.01 0.02 -0.04 2.03 1.73 1b8hA1 MET 30 HG2 -0.10 -0.05 -0.16 -0.04 2.63 2.27 1b8hA1 MET 30 HG3 0.03 0.04 -0.08 -0.04 2.56 2.51 1b8hA1 MET 30 HE3 0.22 0.01 -0.37 -0.04 2.10 1.92 1b8hA1 THR 31 H -0.54 0.66 0.49 -0.55 8.28 8.34 1b8hA1 THR 31 HA -0.06 0.12 0.75 -0.75 4.39 4.45 1b8hA1 THR 31 HB -0.07 0.00 -0.12 -0.04 4.32 4.09 1b8hA1 THR 31 HG23 -0.79 -0.01 -0.10 -0.04 1.22 0.29 1b8hA1 ARG 32 H -0.02 0.38 0.24 -0.55 8.46 8.50 1b8hA1 ARG 32 HA 0.00 0.19 1.02 -0.75 4.34 4.80 1b8hA1 ARG 32 HB2 0.26 -0.03 -0.04 -0.04 1.90 2.05 1b8hA1 ARG 32 HB3 0.09 -0.04 -0.02 -0.04 1.80 1.79 1b8hA1 ARG 32 HG2 0.04 0.27 -0.21 -0.04 1.67 1.73 1b8hA1 ARG 32 HG3 0.09 -0.01 0.01 -0.04 1.67 1.71 1b8hA1 ARG 32 HD2 0.09 -0.06 -0.12 -0.04 3.22 3.09 1b8hA1 ARG 32 HD3 0.03 0.02 -0.10 -0.04 3.22 3.13 1b8hA1 ALA 33 H 0.01 0.61 0.34 -0.55 8.40 8.81 1b8hA1 ALA 33 HA -0.02 0.31 0.47 -0.75 4.34 4.35 1b8hA1 ALA 33 HB3 -0.00 -0.08 0.25 -0.04 1.41 1.54 1b8hA1 VAL 34 H -0.01 0.22 0.31 -0.55 8.24 8.20 1b8hA1 VAL 34 HA -0.01 0.19 0.54 -0.75 4.13 4.09 1b8hA1 VAL 34 HB -0.01 -0.03 0.20 -0.04 2.12 2.24 1b8hA1 VAL 34 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.91 1b8hA1 VAL 34 HG23 -0.01 0.01 0.15 -0.04 0.95 1.06 1b8hA1 ASN 35 H 0.00 0.02 -0.08 -0.55 8.53 7.92 1b8hA1 ASN 35 HA 0.00 0.23 0.69 -0.75 4.76 4.92 1b8hA1 ASN 35 HB2 0.01 0.04 0.11 -0.04 2.88 2.99 1b8hA1 ASN 35 HB3 0.00 0.04 0.07 -0.04 2.79 2.86 1b8hA1 ASN 35 HD21 -0.00 0.05 0.05 -0.04 7.03 7.09 1b8hA1 ASN 35 HD22 -0.00 0.04 0.04 -0.04 7.74 7.78 1b8hA1 GLY 36 H 0.01 0.14 -0.54 -0.55 8.43 7.49 1b8hA1 GLY 36 HA2 0.03 0.12 0.21 -0.51 4.01 3.85 1b8hA1 GLY 36 HA3 0.02 0.13 0.30 -0.51 4.01 3.95 1b8hA1 THR 37 H 0.02 -0.02 -0.15 -0.55 8.28 7.58 1b8hA1 THR 37 HA 0.04 0.22 0.82 -0.75 4.39 4.71 1b8hA1 THR 37 HB 0.02 0.02 0.15 -0.04 4.32 4.47 1b8hA1 THR 37 HG23 0.02 0.02 -0.05 -0.04 1.22 1.16 1b8hA1 THR 38 H 0.03 -0.01 0.04 -0.55 8.28 7.79 1b8hA1 THR 38 HA 0.08 0.38 1.15 -0.75 4.39 5.24 1b8hA1 THR 38 HB -0.00 -0.11 0.13 -0.04 4.32 4.30 1b8hA1 THR 38 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 1b8hA1 TYR 39 H 0.18 0.64 0.42 -0.55 8.29 8.98 1b8hA1 TYR 39 HA -0.06 0.22 1.09 -0.75 4.56 5.07 1b8hA1 TYR 39 HB2 0.01 0.01 0.01 -0.04 3.06 3.05 1b8hA1 TYR 39 HB3 0.03 -0.02 0.17 -0.04 2.98 3.11 1b8hA1 TYR 39 HD2 0.01 -0.05 -0.10 -0.04 7.15 6.97 1b8hA1 TYR 39 HE2 0.07 0.03 -0.07 -0.04 6.85 6.83 1b8hA1 ALA 40 H -0.77 0.73 0.47 -0.55 8.40 8.28 1b8hA1 ALA 40 HA -0.41 0.33 1.13 -0.75 4.34 4.63 1b8hA1 ALA 40 HB3 -0.72 -0.01 0.03 -0.04 1.41 0.66 1b8hA1 GLU 41 H -0.24 0.55 0.42 -0.55 8.60 8.79 1b8hA1 GLU 41 HA -0.13 0.25 1.02 -0.75 4.29 4.67 1b8hA1 GLU 41 HB2 0.43 0.05 0.10 -0.04 2.09 2.62 1b8hA1 GLU 41 HB3 -0.05 -0.02 -0.00 -0.04 1.99 1.88 1b8hA1 GLU 41 HG2 0.15 -0.04 -0.05 -0.04 2.34 2.36 1b8hA1 GLU 41 HG3 0.11 -0.01 0.06 -0.04 2.34 2.46 1b8hA1 ALA 42 H -0.16 0.62 0.39 -0.55 8.40 8.71 1b8hA1 ALA 42 HA 0.04 0.14 0.78 -0.75 4.34 4.54 1b8hA1 ALA 42 HB3 -0.14 0.01 -0.00 -0.04 1.41 1.24 1b8hA1 ASN 43 H 0.03 0.30 0.22 -0.55 8.53 8.53 1b8hA1 ASN 43 HA 0.10 0.20 1.16 -0.75 4.76 5.46 1b8hA1 ASN 43 HB2 0.04 -0.02 0.21 -0.04 2.88 3.06 1b8hA1 ASN 43 HB3 0.04 0.08 0.08 -0.04 2.79 2.96 1b8hA1 ASN 43 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.96 1b8hA1 ASN 43 HD22 0.03 0.00 0.01 -0.04 7.74 7.75 1b8hA1 ILE 44 H -0.02 0.38 0.17 -0.55 8.25 8.23 1b8hA1 ILE 44 HA -0.06 0.12 0.87 -0.75 4.18 4.35 1b8hA1 ILE 44 HB -0.08 -0.23 0.10 -0.04 1.89 1.64 1b8hA1 ILE 44 HG12 -0.07 0.02 -0.13 -0.04 1.49 1.26 1b8hA1 ILE 44 HG13 -0.05 0.19 -0.09 -0.04 1.21 1.23 1b8hA1 ILE 44 HG23 -0.16 0.01 -0.13 -0.04 0.93 0.61 1b8hA1 ILE 44 HD13 -0.10 -0.02 -0.06 -0.04 0.88 0.66 1b8hA1 SER 45 H -0.04 0.02 0.19 -0.55 8.46 8.08 1b8hA1 SER 45 HA -0.02 0.17 0.54 -0.75 4.49 4.43 1b8hA1 SER 45 HB2 -0.02 0.04 0.09 -0.04 3.95 4.02 1b8hA1 SER 45 HB3 -0.02 0.03 0.13 -0.04 3.93 4.02 1b8hA1 ASP 46 H -0.04 -0.10 -0.02 -0.55 8.40 7.69 1b8hA1 ASP 46 HA -0.02 0.07 0.50 -0.75 4.63 4.43 1b8hA1 ASP 46 HB2 -0.05 -0.08 0.12 -0.04 2.71 2.67 1b8hA1 ASP 46 HB3 -0.03 0.27 0.06 -0.04 2.70 2.97 1b8hA1 GLU 47 H -0.01 0.11 0.21 -0.55 8.60 8.37 1b8hA1 GLU 47 HA -0.01 0.22 0.83 -0.75 4.29 4.58 1b8hA1 GLU 47 HB2 0.00 0.03 0.02 -0.04 2.09 2.10 1b8hA1 GLU 47 HB3 0.01 -0.05 0.15 -0.04 1.99 2.06 1b8hA1 GLU 47 HG2 0.01 0.08 -0.58 -0.04 2.34 1.80 1b8hA1 GLU 47 HG3 0.01 -0.04 -0.12 -0.04 2.34 2.15 1b8hA1 ILE 48 H -0.03 0.72 0.38 -0.55 8.25 8.77 1b8hA1 ILE 48 HA -0.06 0.04 0.45 -0.75 4.18 3.86 1b8hA1 ILE 48 HB -0.07 0.06 0.35 -0.04 1.89 2.18 1b8hA1 ILE 48 HG12 -0.12 -0.04 -0.06 -0.04 1.49 1.22 1b8hA1 ILE 48 HG13 -0.07 0.05 0.04 -0.04 1.21 1.19 1b8hA1 ILE 48 HG23 -0.23 -0.07 -0.25 -0.04 0.93 0.34 1b8hA1 ILE 48 HD13 -0.12 -0.01 -0.03 -0.04 0.88 0.68 1b8hA1 ASP 49 H 0.06 0.22 0.21 -0.55 8.40 8.35 1b8hA1 ASP 49 HA 0.06 0.20 1.03 -0.75 4.63 5.17 1b8hA1 ASP 49 HB2 0.11 -0.04 0.24 -0.04 2.71 2.98 1b8hA1 ASP 49 HB3 0.07 0.01 0.06 -0.04 2.70 2.80 1b8hA1 PHE 50 H -0.09 0.18 -0.19 -0.55 8.34 7.69 1b8hA1 PHE 50 HA 0.00 0.04 0.38 -0.75 4.62 4.29 1b8hA1 PHE 50 HB2 0.01 0.01 0.07 -0.04 3.15 3.20 1b8hA1 PHE 50 HB3 0.01 0.21 -0.07 -0.04 3.06 3.17 1b8hA1 PHE 50 HD2 0.01 0.05 -0.33 -0.04 7.28 6.96 1b8hA1 PHE 50 HE2 0.02 0.09 -0.28 -0.04 7.38 7.17 1b8hA1 PHE 50 HZ 0.03 0.00 -0.29 -0.04 7.32 7.02 1b8hA1 ASP 51 H 0.11 0.15 0.12 -0.55 8.40 8.23 1b8hA1 ASP 51 HA -0.16 0.29 0.79 -0.75 4.63 4.80 1b8hA1 ASP 51 HB2 0.01 -0.01 0.18 -0.04 2.71 2.85 1b8hA1 ASP 51 HB3 -0.06 0.09 0.07 -0.04 2.70 2.77 1b8hA1 VAL 52 H -0.21 0.49 0.32 -0.55 8.24 8.30 1b8hA1 VAL 52 HA 0.02 0.15 0.79 -0.75 4.13 4.34 1b8hA1 VAL 52 HB 0.18 0.04 -0.30 -0.04 2.12 2.00 1b8hA1 VAL 52 HG13 -0.27 -0.00 -0.16 -0.04 0.97 0.50 1b8hA1 VAL 52 HG23 0.10 0.02 -0.03 -0.04 0.95 0.99 1b8hA1 ALA 53 H -0.01 0.25 0.20 -0.55 8.40 8.29 1b8hA1 ALA 53 HA -0.10 0.19 1.14 -0.75 4.34 4.81 1b8hA1 ALA 53 HB3 -0.04 0.04 -0.07 -0.04 1.41 1.30 1b8hA1 LEU 54 H -0.06 0.81 0.33 -0.55 8.37 8.91 1b8hA1 LEU 54 HA 0.07 0.15 1.02 -0.75 4.35 4.83 1b8hA1 LEU 54 HB2 -0.12 0.04 0.06 -0.04 1.64 1.58 1b8hA1 LEU 54 HB3 -0.07 -0.06 -0.16 -0.04 1.64 1.31 1b8hA1 LEU 54 HG -0.30 -0.02 -0.28 -0.04 1.64 1.00 1b8hA1 LEU 54 HD13 -0.87 0.01 -0.13 -0.04 0.93 -0.11 1b8hA1 LEU 54 HD23 -0.36 0.02 -0.09 -0.04 0.89 0.42 1b8hA1 TYR 55 H 0.29 0.17 0.12 -0.55 8.29 8.32 1b8hA1 TYR 55 HA 0.07 0.14 0.56 -0.75 4.56 4.58 1b8hA1 TYR 55 HB2 0.07 -0.03 0.03 -0.04 3.06 3.09 1b8hA1 TYR 55 HB3 0.11 -0.03 0.09 -0.04 2.98 3.11 1b8hA1 TYR 55 HD2 0.07 -0.01 -0.12 -0.04 7.15 7.05 1b8hA1 TYR 55 HE2 0.04 0.07 0.04 -0.04 6.85 6.96 1b8hA1 ASP 56 H 0.37 0.08 -0.03 -0.55 8.40 8.27 1b8hA1 ASP 56 HA 0.06 0.35 0.94 -0.75 4.63 5.23 1b8hA1 ASP 56 HB2 0.33 0.05 -0.00 -0.04 2.71 3.06 1b8hA1 ASP 56 HB3 0.50 -0.02 0.20 -0.04 2.70 3.34 1b8hA1 LEU 57 H 0.03 0.89 0.14 -0.55 8.37 8.88 1b8hA1 LEU 57 HA 0.02 -0.02 0.31 -0.75 4.35 3.91 1b8hA1 LEU 57 HB2 0.00 -0.02 -0.10 -0.04 1.64 1.48 1b8hA1 LEU 57 HB3 0.02 0.18 0.01 -0.04 1.64 1.81 1b8hA1 LEU 57 HG 0.04 -0.01 -0.29 -0.04 1.64 1.33 1b8hA1 LEU 57 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.78 1b8hA1 LEU 57 HD23 0.04 0.01 -0.16 -0.04 0.89 0.74 1b8hA1 ASN 58 H 0.05 0.25 -0.07 -0.55 8.53 8.21 1b8hA1 ASN 58 HA 0.02 0.12 0.34 -0.75 4.76 4.48 1b8hA1 ASN 58 HB2 0.03 0.10 0.08 -0.04 2.88 3.06 1b8hA1 ASN 58 HB3 0.05 -0.01 -0.02 -0.04 2.79 2.76 1b8hA1 ASN 58 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 1b8hA1 ASN 58 HD22 0.03 -0.03 -0.19 -0.04 7.74 7.51 1b8hA1 SER 59 H 0.15 0.13 -0.27 -0.55 8.46 7.93 1b8hA1 SER 59 HA 0.11 0.09 0.45 -0.75 4.49 4.39 1b8hA1 SER 59 HB2 0.54 0.07 0.06 -0.04 3.95 4.58 1b8hA1 SER 59 HB3 0.44 0.02 0.06 -0.04 3.93 4.40 1b8hA1 PHE 60 H 0.02 0.36 -0.28 -0.55 8.34 7.88 1b8hA1 PHE 60 HA -2.00 0.05 0.43 -0.75 4.62 2.35 1b8hA1 PHE 60 HB2 -1.00 -0.02 0.04 -0.04 3.15 2.13 1b8hA1 PHE 60 HB3 -0.39 0.15 0.14 -0.04 3.06 2.92 1b8hA1 PHE 60 HD2 -1.02 0.02 -0.12 -0.04 7.28 6.12 1b8hA1 PHE 60 HE2 -0.17 -0.01 -0.18 -0.04 7.38 6.98 1b8hA1 PHE 60 HZ -0.11 0.02 -0.18 -0.04 7.32 7.01 1b8hA1 LEU 61 H -0.09 0.55 -0.09 -0.55 8.37 8.20 1b8hA1 LEU 61 HA -0.43 0.02 0.32 -0.75 4.35 3.50 1b8hA1 LEU 61 HB2 -0.08 0.09 0.02 -0.04 1.64 1.63 1b8hA1 LEU 61 HB3 -0.11 -0.04 -0.02 -0.04 1.64 1.42 1b8hA1 LEU 61 HG 0.05 0.38 0.05 -0.04 1.64 2.08 1b8hA1 LEU 61 HD13 -0.01 0.02 -0.25 -0.04 0.93 0.65 1b8hA1 LEU 61 HD23 0.02 -0.04 -0.09 -0.04 0.89 0.75 1b8hA1 SER 62 H -0.14 0.32 -0.47 -0.55 8.46 7.62 1b8hA1 SER 62 HA -0.09 0.02 0.39 -0.75 4.49 4.06 1b8hA1 SER 62 HB2 -0.01 0.15 0.10 -0.04 3.95 4.14 1b8hA1 SER 62 HB3 -0.01 -0.05 0.01 -0.04 3.93 3.83 1b8hA1 ILE 63 H -0.26 0.39 -0.26 -0.55 8.25 7.58 1b8hA1 ILE 63 HA -0.03 -0.00 0.33 -0.75 4.18 3.72 1b8hA1 ILE 63 HB -0.45 0.17 0.17 -0.04 1.89 1.75 1b8hA1 ILE 63 HG12 0.28 0.04 0.05 -0.04 1.49 1.82 1b8hA1 ILE 63 HG13 0.79 -0.02 0.02 -0.04 1.21 1.95 1b8hA1 ILE 63 HG23 -0.06 -0.02 -0.20 -0.04 0.93 0.61 1b8hA1 ILE 63 HD13 0.14 -0.02 0.02 -0.04 0.88 0.98 1b8hA1 LEU 64 H -0.34 0.33 -0.66 -0.55 8.37 7.16 1b8hA1 LEU 64 HA -0.21 0.03 0.39 -0.75 4.35 3.81 1b8hA1 LEU 64 HB2 -0.25 0.21 0.06 -0.04 1.64 1.62 1b8hA1 LEU 64 HB3 -0.20 -0.01 -0.02 -0.04 1.64 1.37 1b8hA1 LEU 64 HG -0.79 0.16 -0.05 -0.04 1.64 0.92 1b8hA1 LEU 64 HD13 -0.41 -0.02 -0.08 -0.04 0.93 0.38 1b8hA1 LEU 64 HD23 -0.37 -0.01 -0.15 -0.04 0.89 0.32 1b8hA1 SER 65 H -0.12 0.44 -0.16 -0.55 8.46 8.08 1b8hA1 SER 65 HA -0.07 0.06 0.42 -0.75 4.49 4.15 1b8hA1 SER 65 HB2 -0.05 -0.07 0.10 -0.04 3.95 3.89 1b8hA1 SER 65 HB3 -0.07 -0.03 0.10 -0.04 3.93 3.89 1b8hA1 LEU 66 H -0.07 0.25 -0.61 -0.55 8.37 7.40 1b8hA1 LEU 66 HA -0.03 0.08 0.61 -0.75 4.35 4.26 1b8hA1 LEU 66 HB2 -0.02 0.19 0.01 -0.04 1.64 1.78 1b8hA1 LEU 66 HB3 -0.01 -0.09 0.10 -0.04 1.64 1.61 1b8hA1 LEU 66 HG -0.03 0.12 -0.06 -0.04 1.64 1.63 1b8hA1 LEU 66 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.86 1b8hA1 LEU 66 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1b8hA1 VAL 67 H -0.06 0.45 -0.40 -0.55 8.24 7.67 1b8hA1 VAL 67 HA -0.04 0.14 0.96 -0.75 4.13 4.43 1b8hA1 VAL 67 HB -0.05 -0.26 0.13 -0.04 2.12 1.90 1b8hA1 VAL 67 HG13 -0.04 0.00 -0.16 -0.04 0.97 0.72 1b8hA1 VAL 67 HG23 -0.09 0.06 -0.03 -0.04 0.95 0.85 1b8hA1 SER 68 H -0.04 -0.00 0.15 -0.55 8.46 8.03 1b8hA1 SER 68 HA -0.03 0.07 0.41 -0.75 4.49 4.18 1b8hA1 SER 68 HB2 -0.03 -0.05 0.24 -0.04 3.95 4.07 1b8hA1 SER 68 HB3 -0.03 -0.02 0.13 -0.04 3.93 3.97 1b8hA1 ASP 69 H -0.03 0.09 0.21 -0.55 8.40 8.13 1b8hA1 ASP 69 HA -0.04 0.27 0.61 -0.75 4.63 4.72 1b8hA1 ASP 69 HB2 -0.03 -0.06 0.16 -0.04 2.71 2.74 1b8hA1 ASP 69 HB3 -0.03 -0.02 0.04 -0.04 2.70 2.66 1b8hA1 ASP 70 H -0.03 -0.06 -0.08 -0.55 8.40 7.68 1b8hA1 ASP 70 HA -0.02 0.17 0.68 -0.75 4.63 4.70 1b8hA1 ASP 70 HB2 -0.02 0.06 0.04 -0.04 2.71 2.75 1b8hA1 ASP 70 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 1b8hA1 ALA 71 H -0.03 -0.10 -0.49 -0.55 8.40 7.23 1b8hA1 ALA 71 HA -0.03 0.03 0.36 -0.75 4.34 3.94 1b8hA1 ALA 71 HB3 -0.05 -0.02 -0.07 -0.04 1.41 1.23 1b8hA1 GLU 72 H -0.02 0.40 0.28 -0.55 8.60 8.70 1b8hA1 GLU 72 HA 0.01 0.35 1.04 -0.75 4.29 4.93 1b8hA1 GLU 72 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.08 1b8hA1 GLU 72 HB3 -0.01 -0.14 0.17 -0.04 1.99 1.96 1b8hA1 GLU 72 HG2 0.00 -0.12 -0.04 -0.04 2.34 2.13 1b8hA1 GLU 72 HG3 0.01 0.13 -0.21 -0.04 2.34 2.23 1b8hA1 ILE 73 H 0.05 0.92 0.35 -0.55 8.25 9.02 1b8hA1 ILE 73 HA 0.07 0.15 0.91 -0.75 4.18 4.55 1b8hA1 ILE 73 HB 0.16 0.03 -0.04 -0.04 1.89 2.00 1b8hA1 ILE 73 HG12 0.04 -0.05 -0.23 -0.04 1.49 1.21 1b8hA1 ILE 73 HG13 0.03 0.12 -0.17 -0.04 1.21 1.14 1b8hA1 ILE 73 HG23 0.29 -0.03 -0.18 -0.04 0.93 0.97 1b8hA1 ILE 73 HD13 0.05 -0.03 -0.20 -0.04 0.88 0.67 1b8hA1 SER 74 H 0.03 0.51 0.34 -0.55 8.46 8.80 1b8hA1 SER 74 HA -0.29 0.17 0.62 -0.75 4.49 4.24 1b8hA1 SER 74 HB2 -0.17 -0.08 0.12 -0.04 3.95 3.78 1b8hA1 SER 74 HB3 -0.06 0.14 -0.17 -0.04 3.93 3.80 1b8hA1 MET 75 H -0.56 0.20 0.12 -0.55 8.47 7.69 1b8hA1 MET 75 HA -0.25 0.18 0.73 -0.75 4.52 4.43 1b8hA1 MET 75 HB2 -0.77 -0.02 0.02 -0.04 2.15 1.34 1b8hA1 MET 75 HB3 -0.31 -0.02 0.17 -0.04 2.03 1.82 1b8hA1 MET 75 HG2 -0.07 -0.04 -0.01 -0.04 2.63 2.47 1b8hA1 MET 75 HG3 -0.07 0.13 -0.18 -0.04 2.56 2.40 1b8hA1 MET 75 HE3 0.25 -0.03 -0.05 -0.04 2.10 2.22 1b8hA1 HIS 76 H 0.11 0.66 0.23 -0.55 8.41 8.87 1b8hA1 HIS 76 HA 0.01 0.14 0.46 -0.75 4.63 4.49 1b8hA1 HIS 76 HB2 0.15 0.06 -0.13 -0.04 3.26 3.31 1b8hA1 HIS 76 HB3 0.09 -0.10 -0.09 -0.04 3.20 3.06 1b8hA1 HIS 76 HD2 -0.02 0.02 -0.09 -0.04 6.97 6.85 1b8hA1 HIS 76 HE1 0.05 0.07 0.01 -0.04 7.75 7.84 1b8hA1 THR 77 H -0.46 0.14 0.13 -0.55 8.28 7.55 1b8hA1 THR 77 HA -0.12 0.15 0.38 -0.75 4.39 4.05 1b8hA1 THR 77 HB -0.16 0.04 0.04 -0.04 4.32 4.20 1b8hA1 THR 77 HG23 -0.02 0.01 0.06 -0.04 1.22 1.23 1b8hA1 ASP 78 H -0.54 -0.00 -0.27 -0.55 8.40 7.04 1b8hA1 ASP 78 HA -0.12 0.22 0.68 -0.75 4.63 4.67 1b8hA1 ASP 78 HB2 -0.08 0.05 0.13 -0.04 2.71 2.77 1b8hA1 ASP 78 HB3 -0.18 -0.01 0.03 -0.04 2.70 2.50 1b8hA1 GLY 79 H -0.05 0.48 -0.43 -0.55 8.43 7.87 1b8hA1 GLY 79 HA2 0.01 0.07 0.29 -0.51 4.01 3.87 1b8hA1 GLY 79 HA3 0.00 0.14 0.61 -0.51 4.01 4.25 1b8hA1 ASN 80 H 0.07 -0.09 -0.33 -0.55 8.53 7.63 1b8hA1 ASN 80 HA 0.12 0.13 0.84 -0.75 4.76 5.10 1b8hA1 ASN 80 HB2 0.18 -0.09 -0.05 -0.04 2.88 2.88 1b8hA1 ASN 80 HB3 0.18 0.22 0.15 -0.04 2.79 3.30 1b8hA1 ASN 80 HD21 0.01 0.03 -0.05 -0.04 7.03 6.98 1b8hA1 ASN 80 HD22 0.05 -0.00 -0.11 -0.04 7.74 7.64 1b8hA1 ILE 81 H 0.25 0.76 0.31 -0.55 8.25 9.02 1b8hA1 ILE 81 HA 0.16 0.26 0.91 -0.75 4.18 4.76 1b8hA1 ILE 81 HB 0.38 -0.06 0.08 -0.04 1.89 2.25 1b8hA1 ILE 81 HG12 0.30 0.05 -0.15 -0.04 1.49 1.65 1b8hA1 ILE 81 HG13 0.23 -0.07 -0.14 -0.04 1.21 1.18 1b8hA1 ILE 81 HG23 0.30 0.02 -0.19 -0.04 0.93 1.02 1b8hA1 ILE 81 HD13 0.05 -0.01 -0.18 -0.04 0.88 0.70 1b8hA1 LYS 82 H 0.08 0.74 0.31 -0.55 8.42 8.99 1b8hA1 LYS 82 HA -0.08 0.20 0.99 -0.75 4.32 4.68 1b8hA1 LYS 82 HB2 -0.02 -0.09 -0.08 -0.04 1.87 1.63 1b8hA1 LYS 82 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.73 1b8hA1 LYS 82 HG2 -0.14 0.02 -0.47 -0.04 1.46 0.83 1b8hA1 LYS 82 HG3 -0.38 -0.01 -0.17 -0.04 1.46 0.87 1b8hA1 LYS 82 HD2 -0.17 -0.07 -0.09 -0.04 1.69 1.32 1b8hA1 LYS 82 HD3 -0.05 0.03 -0.12 -0.04 1.68 1.49 1b8hA1 LYS 82 HE2 -0.08 0.02 -0.09 -0.04 2.99 2.79 1b8hA1 LYS 82 HE3 -0.15 -0.01 -0.11 -0.04 2.99 2.69 1b8hA1 ILE 83 H -0.14 0.88 0.27 -0.55 8.25 8.71 1b8hA1 ILE 83 HA -0.01 0.28 0.84 -0.75 4.18 4.54 1b8hA1 ILE 83 HB -0.05 -0.10 0.17 -0.04 1.89 1.86 1b8hA1 ILE 83 HG12 0.07 0.02 -0.22 -0.04 1.49 1.32 1b8hA1 ILE 83 HG13 0.11 -0.02 -0.28 -0.04 1.21 0.98 1b8hA1 ILE 83 HG23 -0.07 0.00 -0.23 -0.04 0.93 0.60 1b8hA1 ILE 83 HD13 -0.07 -0.01 -0.21 -0.04 0.88 0.55 1b8hA1 ALA 84 H -0.05 0.78 0.24 -0.55 8.40 8.82 1b8hA1 ALA 84 HA -0.10 0.03 0.69 -0.75 4.34 4.20 1b8hA1 ALA 84 HB3 -0.05 0.00 0.11 -0.04 1.41 1.43 1b8hA1 ASP 85 H -0.07 0.67 0.44 -0.55 8.40 8.90 1b8hA1 ASP 85 HA -0.04 0.10 0.92 -0.75 4.63 4.85 1b8hA1 ASP 85 HB2 -0.05 0.11 -0.04 -0.04 2.71 2.68 1b8hA1 ASP 85 HB3 -0.04 -0.09 0.04 -0.04 2.70 2.56 1b8hA1 THR 86 H -0.03 0.06 0.18 -0.55 8.28 7.95 1b8hA1 THR 86 HA -0.02 0.10 0.38 -0.75 4.39 4.09 1b8hA1 THR 86 HB -0.02 -0.07 0.16 -0.04 4.32 4.35 1b8hA1 THR 86 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1b8hA1 ARG 87 H -0.02 0.01 -0.03 -0.55 8.46 7.86 1b8hA1 ARG 87 HA -0.01 0.26 0.91 -0.75 4.34 4.75 1b8hA1 ARG 87 HB2 -0.01 -0.04 0.02 -0.04 1.90 1.84 1b8hA1 ARG 87 HB3 -0.01 0.02 0.18 -0.04 1.80 1.95 1b8hA1 ARG 87 HG2 -0.01 0.01 0.01 -0.04 1.67 1.64 1b8hA1 ARG 87 HG3 -0.01 0.11 -0.08 -0.04 1.67 1.65 1b8hA1 ARG 87 HD2 -0.01 0.03 -0.07 -0.04 3.22 3.13 1b8hA1 ARG 87 HD3 -0.01 -0.16 -0.15 -0.04 3.22 2.86 1b8hA1 SER 88 H -0.03 0.08 -0.22 -0.55 8.46 7.74 1b8hA1 SER 88 HA -0.02 0.23 0.79 -0.75 4.49 4.74 1b8hA1 SER 88 HB2 -0.02 0.03 0.04 -0.04 3.95 3.96 1b8hA1 SER 88 HB3 -0.01 0.09 -0.10 -0.04 3.93 3.87 1b8hA1 THR 89 H -0.05 0.26 0.15 -0.55 8.28 8.10 1b8hA1 THR 89 HA -0.17 0.22 0.93 -0.75 4.39 4.62 1b8hA1 THR 89 HB -0.15 -0.02 0.04 -0.04 4.32 4.15 1b8hA1 THR 89 HG23 -0.51 0.00 -0.16 -0.04 1.22 0.51 1b8hA1 VAL 90 H -0.22 0.62 0.24 -0.55 8.24 8.33 1b8hA1 VAL 90 HA -0.07 0.14 0.93 -0.75 4.13 4.38 1b8hA1 VAL 90 HB -0.05 0.02 0.13 -0.04 2.12 2.19 1b8hA1 VAL 90 HG13 0.14 0.00 -0.20 -0.04 0.97 0.87 1b8hA1 VAL 90 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.80 1b8hA1 TYR 91 H 0.14 0.17 0.18 -0.55 8.29 8.23 1b8hA1 TYR 91 HA 0.12 0.33 1.16 -0.75 4.56 5.42 1b8hA1 TYR 91 HB2 0.05 -0.02 0.05 -0.04 3.06 3.09 1b8hA1 TYR 91 HB3 0.08 0.00 0.02 -0.04 2.98 3.05 1b8hA1 TYR 91 HD2 -0.00 0.03 -0.08 -0.04 7.15 7.06 1b8hA1 TYR 91 HE2 -0.48 -0.00 -0.09 -0.04 6.85 6.24 1b8hA1 TRP 92 H 0.38 0.73 0.34 -0.55 7.97 8.87 1b8hA1 TRP 92 HA 0.14 0.19 0.76 -0.75 4.62 4.96 1b8hA1 TRP 92 HB2 0.23 0.03 -0.23 -0.04 3.23 3.21 1b8hA1 TRP 92 HB3 0.24 -0.06 -0.04 -0.04 3.23 3.33 1b8hA1 TRP 92 HD1 0.06 0.18 -0.14 -0.04 7.22 7.27 1b8hA1 TRP 92 HE1 0.12 -0.15 0.02 -0.04 10.20 10.15 1b8hA1 TRP 92 HE3 0.12 0.05 -0.03 -0.04 7.59 7.69 1b8hA1 TRP 92 HZ2 0.15 -0.05 -0.07 -0.04 7.44 7.43 1b8hA1 TRP 92 HZ3 0.06 0.00 -0.01 -0.04 7.13 7.14 1b8hA1 TRP 92 HH2 0.09 -0.01 -0.20 -0.04 7.19 7.02 1b8hA1 PRO 93 HA 0.04 0.01 0.56 -0.51 4.44 4.54 1b8hA1 PRO 93 HB2 -0.05 0.06 -0.08 -0.04 2.28 2.16 1b8hA1 PRO 93 HB3 -0.13 0.04 0.08 -0.04 2.02 1.96 1b8hA1 PRO 93 HG2 -0.27 -0.05 0.12 -0.04 2.03 1.80 1b8hA1 PRO 93 HG3 -0.43 0.05 0.07 -0.04 2.03 1.68 1b8hA1 PRO 93 HD2 -2.01 0.11 0.22 -0.04 3.68 1.96 1b8hA1 PRO 93 HD3 -0.53 0.16 0.13 -0.04 3.65 3.36 1b8hA1 ALA 94 H 0.09 0.15 0.26 -0.55 8.40 8.36 1b8hA1 ALA 94 HA 0.13 0.10 0.75 -0.75 4.34 4.56 1b8hA1 ALA 94 HB3 0.10 -0.01 0.22 -0.04 1.41 1.68 1b8hA1 ALA 95 H 0.09 0.64 0.32 -0.55 8.40 8.90 1b8hA1 ALA 95 HA 0.05 0.10 0.60 -0.75 4.34 4.33 1b8hA1 ALA 95 HB3 0.14 -0.03 -0.14 -0.04 1.41 1.34 1b8hA1 ASP 96 H 0.04 0.15 0.10 -0.55 8.40 8.14 1b8hA1 ASP 96 HA 0.05 0.16 0.70 -0.75 4.63 4.79 1b8hA1 ASP 96 HB2 0.02 0.10 0.08 -0.04 2.71 2.87 1b8hA1 ASP 96 HB3 0.03 -0.02 0.19 -0.04 2.70 2.86 1b8hA1 LYS 97 H 0.07 0.23 0.09 -0.55 8.42 8.25 1b8hA1 LYS 97 HA 0.16 0.04 0.18 -0.75 4.32 3.95 1b8hA1 LYS 97 HB2 0.15 -0.03 0.05 -0.04 1.87 2.00 1b8hA1 LYS 97 HB3 0.41 0.08 -0.03 -0.04 1.79 2.21 1b8hA1 LYS 97 HG2 -0.17 0.02 -0.02 -0.04 1.46 1.25 1b8hA1 LYS 97 HG3 0.01 -0.01 0.07 -0.04 1.46 1.48 1b8hA1 LYS 97 HD2 0.06 -0.02 -0.00 -0.04 1.69 1.70 1b8hA1 LYS 97 HD3 0.00 0.04 -0.04 -0.04 1.68 1.64 1b8hA1 LYS 97 HE2 -0.11 0.02 -0.08 -0.04 2.99 2.78 1b8hA1 LYS 97 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.90 1b8hA1 SER 98 H 0.10 0.00 -0.46 -0.55 8.46 7.56 1b8hA1 SER 98 HA 0.09 0.12 0.43 -0.75 4.49 4.37 1b8hA1 SER 98 HB2 0.04 0.02 0.09 -0.04 3.95 4.07 1b8hA1 SER 98 HB3 0.06 -0.04 0.06 -0.04 3.93 3.96 1b8hA1 THR 99 H 0.12 0.65 -0.17 -0.55 8.28 8.33 1b8hA1 THR 99 HA 0.12 0.17 0.76 -0.75 4.39 4.68 1b8hA1 THR 99 HB 0.18 -0.02 0.16 -0.04 4.32 4.60 1b8hA1 THR 99 HG23 0.02 -0.01 0.00 -0.04 1.22 1.18 1b8hA1 ILE 100 H 0.17 0.50 -0.33 -0.55 8.25 8.04 1b8hA1 ILE 100 HA 0.10 0.15 0.82 -0.75 4.18 4.49 1b8hA1 ILE 100 HB 0.13 -0.02 -0.07 -0.04 1.89 1.89 1b8hA1 ILE 100 HG12 0.22 -0.09 -0.22 -0.04 1.49 1.36 1b8hA1 ILE 100 HG13 0.46 0.11 -0.32 -0.04 1.21 1.42 1b8hA1 ILE 100 HG23 0.17 0.00 -0.36 -0.04 0.93 0.70 1b8hA1 ILE 100 HD13 0.10 -0.01 -0.34 -0.04 0.88 0.59 1b8hA1 VAL 101 H 0.06 0.13 0.10 -0.55 8.24 7.98 1b8hA1 VAL 101 HA -0.12 0.20 0.94 -0.75 4.13 4.40 1b8hA1 VAL 101 HB 0.00 -0.02 0.12 -0.04 2.12 2.18 1b8hA1 VAL 101 HG13 -0.06 0.02 -0.10 -0.04 0.97 0.79 1b8hA1 VAL 101 HG23 -0.01 -0.00 -0.05 -0.04 0.95 0.85 1b8hA1 PHE 102 H -0.52 0.28 0.14 -0.55 8.34 7.68 1b8hA1 PHE 102 HA 0.02 0.14 0.77 -0.75 4.62 4.79 1b8hA1 PHE 102 HB2 0.02 0.12 0.06 -0.04 3.15 3.31 1b8hA1 PHE 102 HB3 0.01 -0.07 -0.20 -0.04 3.06 2.76 1b8hA1 PHE 102 HD2 0.03 0.15 -0.41 -0.04 7.28 7.00 1b8hA1 PHE 102 HE2 0.03 0.05 -0.08 -0.04 7.38 7.34 1b8hA1 PHE 102 HZ 0.02 -0.06 -0.08 -0.04 7.32 7.16 1b8hA1 PRO 103 HA 0.08 0.05 0.54 -0.51 4.44 4.60 1b8hA1 PRO 103 HB2 0.25 0.02 -0.18 -0.04 2.28 2.33 1b8hA1 PRO 103 HB3 0.20 0.10 0.01 -0.04 2.02 2.29 1b8hA1 PRO 103 HG2 0.26 0.01 -0.17 -0.04 2.03 2.10 1b8hA1 PRO 103 HG3 0.21 0.05 -0.12 -0.04 2.03 2.13 1b8hA1 PRO 103 HD2 0.20 0.16 0.09 -0.04 3.68 4.09 1b8hA1 PRO 103 HD3 0.16 0.10 0.18 -0.04 3.65 4.04 1b8hA1 ASN 104 H 0.07 0.10 0.17 -0.55 8.53 8.33 1b8hA1 ASN 104 HA 0.23 0.14 0.58 -0.75 4.76 4.96 1b8hA1 ASN 104 HB2 0.06 0.01 -0.07 -0.04 2.88 2.84 1b8hA1 ASN 104 HB3 0.09 0.00 0.07 -0.04 2.79 2.91 1b8hA1 ASN 104 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 1b8hA1 ASN 104 HD22 0.02 -0.01 0.00 -0.04 7.74 7.71 1b8hA1 LYS 105 H 0.08 0.09 0.05 -0.55 8.42 8.09 1b8hA1 LYS 105 HA 0.10 0.19 0.65 -0.75 4.32 4.51 1b8hA1 LYS 105 HB2 0.02 0.09 0.03 -0.04 1.87 1.96 1b8hA1 LYS 105 HB3 0.04 0.01 -0.13 -0.04 1.79 1.67 1b8hA1 LYS 105 HG2 0.02 -0.14 -0.03 -0.04 1.46 1.27 1b8hA1 LYS 105 HG3 -0.00 0.08 -0.15 -0.04 1.46 1.34 1b8hA1 LYS 105 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 1b8hA1 LYS 105 HD3 -0.01 0.05 -0.06 -0.04 1.68 1.61 1b8hA1 LYS 105 HE2 0.01 0.03 -0.08 -0.04 2.99 2.91 1b8hA1 LYS 105 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.85 1b8hA1 PRO 106 HA 0.28 0.07 0.50 -0.51 4.44 4.78 1b8hA1 PRO 106 HB2 0.15 0.10 -0.03 -0.04 2.28 2.46 1b8hA1 PRO 106 HB3 0.43 0.02 0.02 -0.04 2.02 2.45 1b8hA1 PRO 106 HG2 -0.02 0.03 -0.05 -0.04 2.03 1.95 1b8hA1 PRO 106 HG3 -0.13 0.04 -0.02 -0.04 2.03 1.89 1b8hA1 PRO 106 HD2 0.05 0.09 0.16 -0.04 3.68 3.94 1b8hA1 PRO 106 HD3 0.18 0.16 -0.01 -0.04 3.65 3.94 1b8hA1 ILE 107 H -0.28 0.09 0.08 -0.55 8.25 7.59 1b8hA1 ILE 107 HA -0.19 0.15 0.57 -0.75 4.18 3.95 1b8hA1 ILE 107 HB -0.38 -0.03 -0.01 -0.04 1.89 1.42 1b8hA1 ILE 107 HG12 -1.84 -0.04 -0.00 -0.04 1.49 -0.43 1b8hA1 ILE 107 HG13 -0.73 0.01 -0.05 -0.04 1.21 0.40 1b8hA1 ILE 107 HG23 -0.12 0.00 -0.22 -0.04 0.93 0.55 1b8hA1 ILE 107 HD13 -0.28 0.03 -0.15 -0.04 0.88 0.45 1b8hA1 GLN 108 H -0.12 0.19 -0.00 -0.55 8.47 7.99 1b8hA1 GLN 108 HA -0.04 0.16 0.73 -0.75 4.36 4.45 1b8hA1 GLN 108 HB2 -0.08 0.01 -0.01 -0.04 2.15 2.03 1b8hA1 GLN 108 HB3 -0.12 -0.02 0.11 -0.04 2.02 1.95 1b8hA1 GLN 108 HG2 -0.07 -0.03 -0.07 -0.04 2.40 2.19 1b8hA1 GLN 108 HG3 -0.07 0.04 -0.14 -0.04 2.39 2.18 1b8hA1 GLN 108 HE21 -0.05 -0.00 -0.10 -0.04 6.97 6.77 1b8hA1 GLN 108 HE22 -0.05 -0.02 -0.08 -0.04 7.69 7.49 1b8hA1 PHE 109 H 0.08 0.16 -0.12 -0.55 8.34 7.90 1b8hA1 PHE 109 HA -0.28 0.04 0.23 -0.75 4.62 3.86 1b8hA1 PHE 109 HB2 -0.10 -0.06 -0.01 -0.04 3.15 2.94 1b8hA1 PHE 109 HB3 -0.14 0.01 0.01 -0.04 3.06 2.90 1b8hA1 PHE 109 HD2 -0.15 0.01 -0.17 -0.04 7.28 6.93 1b8hA1 PHE 109 HE2 -0.07 -0.06 -0.30 -0.04 7.38 6.90 1b8hA1 PHE 109 HZ -0.04 0.26 -0.35 -0.04 7.32 7.15 1b8hA1 PRO 110 HA -0.41 0.03 0.33 -0.51 4.44 3.89 1b8hA1 PRO 110 HB2 -1.10 0.07 -0.00 -0.04 2.28 1.21 1b8hA1 PRO 110 HB3 -0.82 0.01 0.08 -0.04 2.02 1.25 1b8hA1 PRO 110 HG2 -2.55 0.02 -0.11 -0.04 2.03 -0.65 1b8hA1 PRO 110 HG3 -3.03 0.02 -0.03 -0.04 2.03 -1.06 1b8hA1 PRO 110 HD2 -1.54 0.00 0.10 -0.04 3.68 2.20 1b8hA1 PRO 110 HD3 -0.88 0.19 0.14 -0.04 3.65 3.06 1b8hA1 VAL 111 H -0.21 0.05 0.09 -0.55 8.24 7.63 1b8hA1 VAL 111 HA -0.05 0.05 0.40 -0.75 4.13 3.78 1b8hA1 VAL 111 HB -0.04 -0.02 0.10 -0.04 2.12 2.12 1b8hA1 VAL 111 HG13 0.03 0.00 -0.08 -0.04 0.97 0.88 1b8hA1 VAL 111 HG23 0.02 0.03 -0.02 -0.04 0.95 0.94 1b8hA1 ALA 112 H 0.03 0.06 0.11 -0.55 8.40 8.05 1b8hA1 ALA 112 HA 0.09 0.06 0.33 -0.75 4.34 4.06 1b8hA1 ALA 112 HB3 0.03 0.02 0.00 -0.04 1.41 1.43 1b8hA1 SER 113 H -0.00 0.34 0.38 -0.55 8.46 8.63 1b8hA1 SER 113 HA -0.03 0.08 0.58 -0.75 4.49 4.36 1b8hA1 SER 113 HB2 -0.68 0.10 0.18 -0.04 3.95 3.51 1b8hA1 SER 113 HB3 -1.56 -0.06 0.09 -0.04 3.93 2.36 1b8hA1 VAL 114 H -0.19 0.57 0.28 -0.55 8.24 8.34 1b8hA1 VAL 114 HA 0.09 0.17 0.72 -0.75 4.13 4.36 1b8hA1 VAL 114 HB -0.19 -0.04 -0.16 -0.04 2.12 1.70 1b8hA1 VAL 114 HG13 0.12 0.01 -0.01 -0.04 0.97 1.05 1b8hA1 VAL 114 HG23 -0.46 0.02 -0.25 -0.04 0.95 0.22 1b8hA1 ILE 115 H 0.05 0.23 0.14 -0.55 8.25 8.12 1b8hA1 ILE 115 HA -0.05 0.28 1.15 -0.75 4.18 4.81 1b8hA1 ILE 115 HB 0.04 -0.04 0.09 -0.04 1.89 1.94 1b8hA1 ILE 115 HG12 -0.01 0.05 -0.03 -0.04 1.49 1.46 1b8hA1 ILE 115 HG13 0.02 -0.10 -0.60 -0.04 1.21 0.49 1b8hA1 ILE 115 HG23 0.00 0.01 -0.10 -0.04 0.93 0.81 1b8hA1 ILE 115 HD13 0.03 -0.00 -0.06 -0.04 0.88 0.81 1b8hA1 THR 116 H -0.05 0.84 0.40 -0.55 8.28 8.92 1b8hA1 THR 116 HA 0.03 0.15 0.79 -0.75 4.39 4.61 1b8hA1 THR 116 HB 0.02 0.02 -0.22 -0.04 4.32 4.10 1b8hA1 THR 116 HG23 -0.02 0.00 -0.18 -0.04 1.22 0.98 1b8hA1 GLU 117 H 0.04 0.25 0.24 -0.55 8.60 8.59 1b8hA1 GLU 117 HA 0.04 0.11 0.96 -0.75 4.29 4.64 1b8hA1 GLU 117 HB2 0.06 0.03 0.04 -0.04 2.09 2.17 1b8hA1 GLU 117 HB3 0.04 0.05 -0.03 -0.04 1.99 2.00 1b8hA1 GLU 117 HG2 0.04 -0.02 -0.05 -0.04 2.34 2.26 1b8hA1 GLU 117 HG3 0.05 -0.01 -0.04 -0.04 2.34 2.30 1b8hA1 ILE 118 H 0.13 0.65 0.31 -0.55 8.25 8.78 1b8hA1 ILE 118 HA 0.09 0.14 0.81 -0.75 4.18 4.46 1b8hA1 ILE 118 HB 0.13 0.04 -0.16 -0.04 1.89 1.86 1b8hA1 ILE 118 HG12 0.11 -0.06 -0.20 -0.04 1.49 1.30 1b8hA1 ILE 118 HG13 0.09 0.02 0.01 -0.04 1.21 1.29 1b8hA1 ILE 118 HG23 0.23 0.02 -0.01 -0.04 0.93 1.13 1b8hA1 ILE 118 HD13 0.10 0.02 -0.18 -0.04 0.88 0.78 1b8hA1 LYS 119 H 0.08 0.19 0.16 -0.55 8.42 8.29 1b8hA1 LYS 119 HA 0.08 0.14 0.81 -0.75 4.32 4.61 1b8hA1 LYS 119 HB2 0.05 -0.03 0.16 -0.04 1.87 2.01 1b8hA1 LYS 119 HB3 0.05 -0.01 0.08 -0.04 1.79 1.87 1b8hA1 LYS 119 HG2 0.05 0.04 -0.01 -0.04 1.46 1.50 1b8hA1 LYS 119 HG3 0.05 0.04 0.03 -0.04 1.46 1.54 1b8hA1 LYS 119 HD2 0.04 0.01 0.04 -0.04 1.69 1.73 1b8hA1 LYS 119 HD3 0.03 0.00 0.03 -0.04 1.68 1.70 1b8hA1 LYS 119 HE2 0.04 0.05 0.01 -0.04 2.99 3.05 1b8hA1 LYS 119 HE3 0.03 0.04 0.02 -0.04 2.99 3.03 1b8hA1 ALA 120 H 0.07 0.15 0.04 -0.55 8.40 8.11 1b8hA1 ALA 120 HA 0.12 0.29 0.28 -0.75 4.34 4.27 1b8hA1 ALA 120 HB3 0.05 -0.01 -0.01 -0.04 1.41 1.40 1b8hA1 GLU 121 H 0.05 0.04 -0.43 -0.55 8.60 7.71 1b8hA1 GLU 121 HA 0.03 0.13 0.58 -0.75 4.29 4.27 1b8hA1 GLU 121 HB2 0.03 0.01 0.05 -0.04 2.09 2.14 1b8hA1 GLU 121 HB3 0.04 0.00 0.03 -0.04 1.99 2.02 1b8hA1 GLU 121 HG2 0.03 0.01 -0.08 -0.04 2.34 2.26 1b8hA1 GLU 121 HG3 0.02 0.01 0.07 -0.04 2.34 2.41 1b8hA1 ASP 122 H 0.06 0.58 0.08 -0.55 8.40 8.57 1b8hA1 ASP 122 HA 0.07 0.12 0.61 -0.75 4.63 4.67 1b8hA1 ASP 122 HB2 0.07 -0.02 0.16 -0.04 2.71 2.88 1b8hA1 ASP 122 HB3 0.08 0.04 0.00 -0.04 2.70 2.78 1b8hA1 LEU 123 H 0.06 0.35 -0.15 -0.55 8.37 8.09 1b8hA1 LEU 123 HA 0.03 0.06 0.33 -0.75 4.35 4.01 1b8hA1 LEU 123 HB2 0.05 -0.02 -0.09 -0.04 1.64 1.54 1b8hA1 LEU 123 HB3 0.05 0.06 -0.02 -0.04 1.64 1.68 1b8hA1 LEU 123 HG -0.08 0.02 -0.30 -0.04 1.64 1.25 1b8hA1 LEU 123 HD13 -0.14 -0.01 -0.08 -0.04 0.93 0.66 1b8hA1 LEU 123 HD23 -0.14 0.01 -0.18 -0.04 0.89 0.54 1b8hA1 GLN 124 H 0.03 0.35 -0.25 -0.55 8.47 8.04 1b8hA1 GLN 124 HA -0.02 0.08 0.37 -0.75 4.36 4.04 1b8hA1 GLN 124 HB2 0.01 0.08 0.16 -0.04 2.15 2.37 1b8hA1 GLN 124 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 1b8hA1 GLN 124 HG2 -0.01 -0.01 -0.22 -0.04 2.40 2.12 1b8hA1 GLN 124 HG3 -0.01 0.00 0.03 -0.04 2.39 2.37 1b8hA1 GLN 124 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1b8hA1 GLN 124 HE22 0.01 0.02 0.01 -0.04 7.69 7.70 1b8hA1 GLN 125 H 0.02 0.38 -0.23 -0.55 8.47 8.08 1b8hA1 GLN 125 HA -0.03 0.01 0.45 -0.75 4.36 4.03 1b8hA1 GLN 125 HB2 0.02 0.06 0.16 -0.04 2.15 2.35 1b8hA1 GLN 125 HB3 0.06 0.08 0.15 -0.04 2.02 2.26 1b8hA1 GLN 125 HG2 -0.08 -0.05 -0.24 -0.04 2.40 1.99 1b8hA1 GLN 125 HG3 -0.02 -0.02 0.05 -0.04 2.39 2.36 1b8hA1 GLN 125 HE21 0.08 0.01 0.01 -0.04 6.97 7.02 1b8hA1 GLN 125 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 1b8hA1 LEU 126 H 0.03 0.69 -0.15 -0.55 8.37 8.39 1b8hA1 LEU 126 HA -0.18 -0.03 0.34 -0.75 4.35 3.73 1b8hA1 LEU 126 HB2 0.18 -0.04 0.03 -0.04 1.64 1.77 1b8hA1 LEU 126 HB3 0.04 0.10 0.12 -0.04 1.64 1.86 1b8hA1 LEU 126 HG 0.00 0.06 -0.35 -0.04 1.64 1.32 1b8hA1 LEU 126 HD13 0.16 -0.03 -0.06 -0.04 0.93 0.96 1b8hA1 LEU 126 HD23 0.09 -0.02 -0.12 -0.04 0.89 0.79 1b8hA1 LEU 127 H -0.05 0.46 -0.40 -0.55 8.37 7.83 1b8hA1 LEU 127 HA -0.07 0.05 0.54 -0.75 4.35 4.11 1b8hA1 LEU 127 HB2 -0.06 0.12 0.17 -0.04 1.64 1.83 1b8hA1 LEU 127 HB3 -0.06 -0.03 -0.04 -0.04 1.64 1.46 1b8hA1 LEU 127 HG -0.10 -0.01 -0.00 -0.04 1.64 1.49 1b8hA1 LEU 127 HD13 -0.10 0.03 -0.09 -0.04 0.93 0.73 1b8hA1 LEU 127 HD23 -0.11 0.00 -0.04 -0.04 0.89 0.70 1b8hA1 ARG 128 H -0.06 0.58 0.07 -0.55 8.46 8.49 1b8hA1 ARG 128 HA -0.05 0.04 0.42 -0.75 4.34 3.99 1b8hA1 ARG 128 HB2 -0.06 -0.01 0.18 -0.04 1.90 1.97 1b8hA1 ARG 128 HB3 -0.05 -0.04 0.04 -0.04 1.80 1.72 1b8hA1 ARG 128 HG2 -0.04 0.49 0.15 -0.04 1.67 2.23 1b8hA1 ARG 128 HG3 -0.03 -0.09 -0.04 -0.04 1.67 1.48 1b8hA1 ARG 128 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 1b8hA1 ARG 128 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.13 1b8hA1 VAL 129 H -0.15 0.76 0.03 -0.55 8.24 8.34 1b8hA1 VAL 129 HA -0.13 0.02 0.37 -0.75 4.13 3.64 1b8hA1 VAL 129 HB -0.22 -0.01 0.09 -0.04 2.12 1.93 1b8hA1 VAL 129 HG13 -0.72 0.10 -0.08 -0.04 0.97 0.23 1b8hA1 VAL 129 HG23 -0.27 -0.02 -0.01 -0.04 0.95 0.61 1b8hA1 SER 130 H -0.16 0.32 -0.59 -0.55 8.46 7.49 1b8hA1 SER 130 HA -0.12 -0.03 0.39 -0.75 4.49 3.97 1b8hA1 SER 130 HB2 -0.07 0.14 0.15 -0.04 3.95 4.12 1b8hA1 SER 130 HB3 -0.04 -0.02 -0.04 -0.04 3.93 3.78 1b8hA1 ARG 131 H -0.07 0.44 -0.10 -0.55 8.46 8.18 1b8hA1 ARG 131 HA -0.03 0.02 0.36 -0.75 4.34 3.92 1b8hA1 ARG 131 HB2 -0.05 0.17 0.18 -0.04 1.90 2.16 1b8hA1 ARG 131 HB3 -0.03 -0.04 -0.01 -0.04 1.80 1.67 1b8hA1 ARG 131 HG2 -0.03 -0.05 0.03 -0.04 1.67 1.58 1b8hA1 ARG 131 HG3 -0.04 -0.03 0.04 -0.04 1.67 1.61 1b8hA1 ARG 131 HD2 -0.04 -0.05 -0.01 -0.04 3.22 3.07 1b8hA1 ARG 131 HD3 -0.05 0.22 0.08 -0.04 3.22 3.43 1b8hA1 GLY 132 H -0.06 0.24 -0.51 -0.55 8.43 7.55 1b8hA1 GLY 132 HA2 -0.03 0.03 0.44 -0.51 4.01 3.93 1b8hA1 GLY 132 HA3 -0.05 0.01 0.29 -0.51 4.01 3.75 1b8hA1 LEU 133 H -0.06 0.59 0.05 -0.55 8.37 8.40 1b8hA1 LEU 133 HA -0.02 0.07 0.37 -0.75 4.35 4.02 1b8hA1 LEU 133 HB2 -0.04 -0.02 0.05 -0.04 1.64 1.59 1b8hA1 LEU 133 HB3 -0.01 -0.06 0.13 -0.04 1.64 1.66 1b8hA1 LEU 133 HG -0.08 0.12 0.08 -0.04 1.64 1.72 1b8hA1 LEU 133 HD13 0.01 -0.04 -0.06 -0.04 0.93 0.81 1b8hA1 LEU 133 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 1b8hA1 GLN 134 H -0.02 0.40 -0.86 -0.55 8.47 7.45 1b8hA1 GLN 134 HA -0.01 0.07 0.25 -0.75 4.36 3.92 1b8hA1 GLN 134 HB2 0.00 0.06 -0.34 -0.04 2.15 1.83 1b8hA1 GLN 134 HB3 0.01 -0.16 0.27 -0.04 2.02 2.11 1b8hA1 GLN 134 HG2 0.00 -0.08 0.03 -0.04 2.40 2.31 1b8hA1 GLN 134 HG3 0.00 -0.01 0.06 -0.04 2.39 2.40 1b8hA1 GLN 134 HE21 -0.01 0.02 0.11 -0.04 6.97 7.05 1b8hA1 GLN 134 HE22 -0.01 -0.06 0.07 -0.04 7.69 7.66 1b8hA1 ILE 135 H -0.01 0.57 -0.20 -0.55 8.25 8.06 1b8hA1 ILE 135 HA 0.04 0.10 0.70 -0.75 4.18 4.27 1b8hA1 ILE 135 HB -0.01 -0.01 0.07 -0.04 1.89 1.90 1b8hA1 ILE 135 HG12 0.03 -0.10 -0.25 -0.04 1.49 1.13 1b8hA1 ILE 135 HG13 -0.00 0.17 -0.37 -0.04 1.21 0.97 1b8hA1 ILE 135 HG23 0.06 -0.01 -0.03 -0.04 0.93 0.91 1b8hA1 ILE 135 HD13 0.00 -0.02 -0.10 -0.04 0.88 0.72 1b8hA1 ASP 136 H 0.05 0.24 0.46 -0.55 8.40 8.60 1b8hA1 ASP 136 HA 0.01 0.25 0.96 -0.75 4.63 5.10 1b8hA1 ASP 136 HB2 0.02 -0.02 0.14 -0.04 2.71 2.80 1b8hA1 ASP 136 HB3 0.02 0.11 -0.09 -0.04 2.70 2.70 1b8hA1 THR 137 H 0.08 0.38 0.36 -0.55 8.28 8.55 1b8hA1 THR 137 HA 0.06 -0.01 0.88 -0.75 4.39 4.56 1b8hA1 THR 137 HB 0.06 0.09 0.01 -0.04 4.32 4.44 1b8hA1 THR 137 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 1b8hA1 ILE 138 H 0.10 0.47 0.36 -0.55 8.25 8.63 1b8hA1 ILE 138 HA 0.26 0.30 1.08 -0.75 4.18 5.08 1b8hA1 ILE 138 HB 0.15 -0.02 0.05 -0.04 1.89 2.04 1b8hA1 ILE 138 HG12 0.09 0.09 0.05 -0.04 1.49 1.69 1b8hA1 ILE 138 HG13 0.12 -0.06 -0.12 -0.04 1.21 1.11 1b8hA1 ILE 138 HG23 0.11 -0.02 -0.18 -0.04 0.93 0.81 1b8hA1 ILE 138 HD13 0.09 0.00 -0.15 -0.04 0.88 0.79 1b8hA1 ALA 139 H 0.24 0.40 0.29 -0.55 8.40 8.78 1b8hA1 ALA 139 HA 0.15 0.32 0.78 -0.75 4.34 4.84 1b8hA1 ALA 139 HB3 0.17 0.00 -0.13 -0.04 1.41 1.41 1b8hA1 ILE 140 H 0.21 0.60 0.18 -0.55 8.25 8.70 1b8hA1 ILE 140 HA 0.17 0.33 0.93 -0.75 4.18 4.85 1b8hA1 ILE 140 HB 0.27 -0.07 0.15 -0.04 1.89 2.21 1b8hA1 ILE 140 HG12 0.14 0.02 -0.14 -0.04 1.49 1.46 1b8hA1 ILE 140 HG13 0.16 -0.00 -0.14 -0.04 1.21 1.19 1b8hA1 ILE 140 HG23 0.19 -0.01 -0.19 -0.04 0.93 0.88 1b8hA1 ILE 140 HD13 0.09 -0.01 -0.15 -0.04 0.88 0.77 1b8hA1 THR 141 H 0.14 0.60 0.31 -0.55 8.28 8.78 1b8hA1 THR 141 HA 0.16 0.33 1.03 -0.75 4.39 5.16 1b8hA1 THR 141 HB 0.06 -0.10 0.01 -0.04 4.32 4.24 1b8hA1 THR 141 HG23 0.06 0.00 -0.12 -0.04 1.22 1.12 1b8hA1 ASN 142 H -0.48 0.19 0.29 -0.55 8.53 7.99 1b8hA1 ASN 142 HA -0.09 0.25 0.86 -0.75 4.76 5.02 1b8hA1 ASN 142 HB2 0.01 0.01 0.01 -0.04 2.88 2.87 1b8hA1 ASN 142 HB3 -0.70 -0.04 0.02 -0.04 2.79 2.02 1b8hA1 ASN 142 HD21 -0.17 -0.05 0.10 -0.04 7.03 6.87 1b8hA1 ASN 142 HD22 -0.07 0.01 -0.06 -0.04 7.74 7.57 1b8hA1 LYS 143 H 0.03 0.70 0.24 -0.55 8.42 8.83 1b8hA1 LYS 143 HA -0.02 -0.00 0.54 -0.75 4.32 4.08 1b8hA1 LYS 143 HB2 -0.01 0.16 -0.07 -0.04 1.87 1.90 1b8hA1 LYS 143 HB3 0.00 -0.02 -0.26 -0.04 1.79 1.47 1b8hA1 LYS 143 HG2 0.00 0.00 -0.40 -0.04 1.46 1.03 1b8hA1 LYS 143 HG3 -0.01 -0.02 -0.09 -0.04 1.46 1.31 1b8hA1 LYS 143 HD2 0.00 0.02 -0.10 -0.04 1.69 1.57 1b8hA1 LYS 143 HD3 0.00 -0.03 -0.16 -0.04 1.68 1.45 1b8hA1 LYS 143 HE2 -0.01 0.00 -0.10 -0.04 2.99 2.84 1b8hA1 LYS 143 HE3 -0.01 -0.01 -0.13 -0.04 2.99 2.80 1b8hA1 ASP 144 H -0.00 0.16 0.12 -0.55 8.40 8.13 1b8hA1 ASP 144 HA -0.00 0.03 0.36 -0.75 4.63 4.27 1b8hA1 ASP 144 HB2 0.01 0.16 -0.02 -0.04 2.71 2.82 1b8hA1 ASP 144 HB3 0.00 0.02 0.16 -0.04 2.70 2.84 1b8hA1 GLY 145 H 0.01 0.06 -0.03 -0.55 8.43 7.93 1b8hA1 GLY 145 HA2 0.02 0.27 0.43 -0.51 4.01 4.21 1b8hA1 GLY 145 HA3 0.01 0.01 0.45 -0.51 4.01 3.97 1b8hA1 LYS 146 H 0.09 0.05 -0.43 -0.55 8.42 7.57 1b8hA1 LYS 146 HA 0.13 0.12 0.75 -0.75 4.32 4.57 1b8hA1 LYS 146 HB2 0.04 0.15 -0.10 -0.04 1.87 1.93 1b8hA1 LYS 146 HB3 0.06 -0.04 -0.04 -0.04 1.79 1.72 1b8hA1 LYS 146 HG2 0.05 -0.06 -0.07 -0.04 1.46 1.33 1b8hA1 LYS 146 HG3 0.04 0.10 -0.76 -0.04 1.46 0.81 1b8hA1 LYS 146 HD2 0.02 0.04 -0.06 -0.04 1.69 1.65 1b8hA1 LYS 146 HD3 0.03 -0.08 -0.10 -0.04 1.68 1.48 1b8hA1 LYS 146 HE2 0.02 0.08 -0.00 -0.04 2.99 3.05 1b8hA1 LYS 146 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 1b8hA1 ILE 147 H 0.09 0.60 0.26 -0.55 8.25 8.65 1b8hA1 ILE 147 HA 0.08 0.23 0.84 -0.75 4.18 4.58 1b8hA1 ILE 147 HB 0.08 -0.21 0.23 -0.04 1.89 1.95 1b8hA1 ILE 147 HG12 0.11 0.08 -0.22 -0.04 1.49 1.42 1b8hA1 ILE 147 HG13 0.06 -0.02 -0.08 -0.04 1.21 1.13 1b8hA1 ILE 147 HG23 0.16 0.00 -0.16 -0.04 0.93 0.89 1b8hA1 ILE 147 HD13 -0.07 0.00 -0.18 -0.04 0.88 0.59 1b8hA1 VAL 148 H 0.07 0.76 0.33 -0.55 8.24 8.85 1b8hA1 VAL 148 HA 0.04 0.16 1.23 -0.75 4.13 4.80 1b8hA1 VAL 148 HB -0.01 0.01 -0.08 -0.04 2.12 2.00 1b8hA1 VAL 148 HG13 0.02 -0.00 -0.32 -0.04 0.97 0.62 1b8hA1 VAL 148 HG23 0.02 0.02 -0.23 -0.04 0.95 0.72 1b8hA1 ILE 149 H -0.00 0.64 0.36 -0.55 8.25 8.70 1b8hA1 ILE 149 HA 0.09 0.32 1.04 -0.75 4.18 4.88 1b8hA1 ILE 149 HB 0.03 -0.07 0.11 -0.04 1.89 1.92 1b8hA1 ILE 149 HG12 0.11 0.02 -0.16 -0.04 1.49 1.42 1b8hA1 ILE 149 HG13 0.07 -0.01 -0.16 -0.04 1.21 1.08 1b8hA1 ILE 149 HG23 0.11 -0.01 -0.21 -0.04 0.93 0.78 1b8hA1 ILE 149 HD13 0.11 -0.01 -0.13 -0.04 0.88 0.81 1b8hA1 ASN 150 H 0.12 0.43 0.33 -0.55 8.53 8.87 1b8hA1 ASN 150 HA -0.13 0.33 1.13 -0.75 4.76 5.34 1b8hA1 ASN 150 HB2 0.29 -0.05 0.10 -0.04 2.88 3.18 1b8hA1 ASN 150 HB3 -0.42 0.04 0.04 -0.04 2.79 2.40 1b8hA1 ASN 150 HD21 0.08 -0.00 -0.14 -0.04 7.03 6.92 1b8hA1 ASN 150 HD22 0.21 -0.01 -0.07 -0.04 7.74 7.83 1b8hA1 GLY 151 H -0.12 0.69 0.35 -0.55 8.43 8.80 1b8hA1 GLY 151 HA2 0.10 0.19 0.95 -0.51 4.01 4.73 1b8hA1 GLY 151 HA3 0.08 0.01 0.36 -0.51 4.01 3.95 1b8hA1 TYR 152 H 0.20 0.60 0.43 -0.55 8.29 8.97 1b8hA1 TYR 152 HA 0.04 0.19 0.85 -0.75 4.56 4.89 1b8hA1 TYR 152 HB2 0.03 -0.01 -0.10 -0.04 3.06 2.94 1b8hA1 TYR 152 HB3 0.03 -0.03 -0.05 -0.04 2.98 2.89 1b8hA1 TYR 152 HD2 0.03 -0.04 -0.33 -0.04 7.15 6.78 1b8hA1 TYR 152 HE2 0.03 -0.03 -0.44 -0.04 6.85 6.36 1b8hA1 ASN 153 H 0.15 0.26 0.07 -0.55 8.53 8.46 1b8hA1 ASN 153 HA 0.07 0.08 1.02 -0.75 4.76 5.17 1b8hA1 ASN 153 HB2 0.04 0.31 0.13 -0.04 2.88 3.33 1b8hA1 ASN 153 HB3 0.06 -0.06 0.27 -0.04 2.79 3.01 1b8hA1 ASN 153 HD21 0.02 -0.03 0.09 -0.04 7.03 7.06 1b8hA1 ASN 153 HD22 0.02 0.08 0.10 -0.04 7.74 7.90 1b8hA1 LYS 154 H 0.07 0.18 -0.10 -0.55 8.42 8.01 1b8hA1 LYS 154 HA 0.03 0.15 -0.14 -0.75 4.32 3.61 1b8hA1 LYS 154 HB2 0.03 -0.03 -0.00 -0.04 1.87 1.82 1b8hA1 LYS 154 HB3 0.02 0.03 -0.09 -0.04 1.79 1.72 1b8hA1 LYS 154 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 1b8hA1 LYS 154 HG3 -0.01 0.08 0.02 -0.04 1.46 1.51 1b8hA1 LYS 154 HD2 0.00 -0.05 -0.05 -0.04 1.69 1.56 1b8hA1 LYS 154 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1b8hA1 LYS 154 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1b8hA1 LYS 154 HE3 -0.02 0.16 0.02 -0.04 2.99 3.11 1b8hA1 VAL 155 H 0.03 0.02 -0.64 -0.55 8.24 7.10 1b8hA1 VAL 155 HA 0.02 0.06 0.37 -0.75 4.13 3.82 1b8hA1 VAL 155 HB 0.02 -0.03 0.12 -0.04 2.12 2.20 1b8hA1 VAL 155 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 1b8hA1 VAL 155 HG23 0.01 -0.00 0.02 -0.04 0.95 0.94 1b8hA1 GLU 156 H 0.03 0.21 0.05 -0.55 8.60 8.34 1b8hA1 GLU 156 HA 0.02 0.21 0.77 -0.75 4.29 4.53 1b8hA1 GLU 156 HB2 0.03 0.00 0.09 -0.04 2.09 2.17 1b8hA1 GLU 156 HB3 0.02 0.01 0.09 -0.04 1.99 2.07 1b8hA1 GLU 156 HG2 0.03 -0.11 0.15 -0.04 2.34 2.37 1b8hA1 GLU 156 HG3 0.03 0.03 0.08 -0.04 2.34 2.45 1b8hA1 ASP 157 H 0.04 0.36 -0.40 -0.55 8.40 7.86 1b8hA1 ASP 157 HA 0.03 0.16 0.76 -0.75 4.63 4.84 1b8hA1 ASP 157 HB2 0.08 0.16 -0.12 -0.04 2.71 2.78 1b8hA1 ASP 157 HB3 0.12 -0.04 0.01 -0.04 2.70 2.75 1b8hA1 SER 158 H 0.01 0.30 -0.15 -0.55 8.46 8.07 1b8hA1 SER 158 HA -0.01 0.02 0.42 -0.75 4.49 4.17 1b8hA1 SER 158 HB2 -0.00 -0.02 0.11 -0.04 3.95 3.99 1b8hA1 SER 158 HB3 0.00 0.16 0.13 -0.04 3.93 4.18 1b8hA1 GLY 159 H -0.01 -0.00 -0.42 -0.55 8.43 7.45 1b8hA1 GLY 159 HA2 -0.05 0.16 0.54 -0.51 4.01 4.15 1b8hA1 GLY 159 HA3 -0.03 -0.01 0.15 -0.51 4.01 3.61 1b8hA1 LEU 160 H -0.06 0.21 -0.33 -0.55 8.37 7.64 1b8hA1 LEU 160 HA -0.33 -0.05 0.21 -0.75 4.35 3.42 1b8hA1 LEU 160 HB2 -0.35 0.42 -0.24 -0.04 1.64 1.43 1b8hA1 LEU 160 HB3 -1.14 -0.05 0.10 -0.04 1.64 0.51 1b8hA1 LEU 160 HG -0.74 -0.10 -0.19 -0.04 1.64 0.58 1b8hA1 LEU 160 HD13 -0.13 0.12 -0.25 -0.04 0.93 0.63 1b8hA1 LEU 160 HD23 -0.23 -0.01 -0.20 -0.04 0.89 0.41 1b8hA1 THR 161 H 0.10 -0.09 0.01 -0.55 8.28 7.76 1b8hA1 THR 161 HA 0.13 0.28 0.81 -0.75 4.39 4.85 1b8hA1 THR 161 HB 0.05 0.04 0.04 -0.04 4.32 4.40 1b8hA1 THR 161 HG23 -0.00 -0.01 -0.37 -0.04 1.22 0.79 1b8hA1 ARG 162 H 0.27 -0.11 -0.02 -0.55 8.46 8.04 1b8hA1 ARG 162 HA 0.07 0.30 0.91 -0.75 4.34 4.87 1b8hA1 ARG 162 HB2 0.09 -0.12 0.14 -0.04 1.90 1.98 1b8hA1 ARG 162 HB3 0.05 0.08 0.06 -0.04 1.80 1.94 1b8hA1 ARG 162 HG2 0.04 0.12 -0.04 -0.04 1.67 1.75 1b8hA1 ARG 162 HG3 0.06 -0.10 -0.22 -0.04 1.67 1.36 1b8hA1 ARG 162 HD2 0.03 0.03 -0.01 -0.04 3.22 3.23 1b8hA1 ARG 162 HD3 0.03 0.01 -0.03 -0.04 3.22 3.19 1b8hA1 PRO 163 HA -0.66 0.22 0.61 -0.51 4.44 4.10 1b8hA1 PRO 163 HB2 -0.29 0.05 -0.03 -0.04 2.28 1.96 1b8hA1 PRO 163 HB3 -0.70 -0.02 0.01 -0.04 2.02 1.26 1b8hA1 PRO 163 HG2 -0.09 0.03 0.01 -0.04 2.03 1.94 1b8hA1 PRO 163 HG3 -0.08 0.04 -0.04 -0.04 2.03 1.91 1b8hA1 PRO 163 HD2 0.02 0.19 0.03 -0.04 3.68 3.88 1b8hA1 PRO 163 HD3 0.12 0.10 -0.32 -0.04 3.65 3.50 1b8hA1 LYS 164 H -0.16 0.42 0.31 -0.55 8.42 8.44 1b8hA1 LYS 164 HA -0.02 0.16 0.74 -0.75 4.32 4.45 1b8hA1 LYS 164 HB2 0.00 -0.05 -0.01 -0.04 1.87 1.77 1b8hA1 LYS 164 HB3 0.01 0.01 0.08 -0.04 1.79 1.84 1b8hA1 LYS 164 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 1b8hA1 LYS 164 HG3 0.00 -0.02 0.02 -0.04 1.46 1.41 1b8hA1 LYS 164 HD2 0.03 -0.10 0.02 -0.04 1.69 1.59 1b8hA1 LYS 164 HD3 0.02 0.09 -0.05 -0.04 1.68 1.70 1b8hA1 LYS 164 HE2 0.01 -0.05 0.05 -0.04 2.99 2.96 1b8hA1 LYS 164 HE3 0.01 -0.07 0.01 -0.04 2.99 2.90 1b8hA1 TYR 165 H -0.04 0.14 0.20 -0.55 8.29 8.04 1b8hA1 TYR 165 HA -0.05 0.20 0.73 -0.75 4.56 4.69 1b8hA1 TYR 165 HB2 -0.04 0.11 -0.17 -0.04 3.06 2.92 1b8hA1 TYR 165 HB3 -0.05 -0.12 0.01 -0.04 2.98 2.78 1b8hA1 TYR 165 HD2 -0.02 0.01 -0.08 -0.04 7.15 7.02 1b8hA1 TYR 165 HE2 -0.00 -0.01 -0.09 -0.04 6.85 6.71 1b8hA1 SER 166 H -0.59 0.26 0.12 -0.55 8.46 7.70 1b8hA1 SER 166 HA -0.31 0.38 0.96 -0.75 4.49 4.76 1b8hA1 SER 166 HB2 -0.16 -0.01 -0.26 -0.04 3.95 3.48 1b8hA1 SER 166 HB3 -0.17 -0.02 0.02 -0.04 3.93 3.72 1b8hA1 LEU 167 H -0.24 0.59 0.28 -0.55 8.37 8.45 1b8hA1 LEU 167 HA -0.19 0.17 0.97 -0.75 4.35 4.54 1b8hA1 LEU 167 HB2 -0.21 0.03 -0.07 -0.04 1.64 1.35 1b8hA1 LEU 167 HB3 -0.10 -0.04 0.09 -0.04 1.64 1.55 1b8hA1 LEU 167 HG 0.01 0.01 -0.47 -0.04 1.64 1.16 1b8hA1 LEU 167 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 1b8hA1 LEU 167 HD23 0.11 -0.02 -0.11 -0.04 0.89 0.83 1b8hA1 THR 168 H -0.05 0.18 0.15 -0.55 8.28 8.01 1b8hA1 THR 168 HA 0.00 0.09 0.78 -0.75 4.39 4.51 1b8hA1 THR 168 HB -0.00 -0.02 0.15 -0.04 4.32 4.41 1b8hA1 THR 168 HG23 0.02 0.03 -0.21 -0.04 1.22 1.01 1b8hA1 LEU 169 H 0.04 0.70 0.42 -0.55 8.37 8.98 1b8hA1 LEU 169 HA 0.05 0.08 0.81 -0.75 4.35 4.53 1b8hA1 LEU 169 HB2 0.06 0.18 0.27 -0.04 1.64 2.11 1b8hA1 LEU 169 HB3 0.06 -0.04 0.23 -0.04 1.64 1.85 1b8hA1 LEU 169 HG 0.06 -0.00 -0.11 -0.04 1.64 1.55 1b8hA1 LEU 169 HD13 0.07 -0.02 -0.15 -0.04 0.93 0.79 1b8hA1 LEU 169 HD23 0.07 0.10 0.04 -0.04 0.89 1.07 1b8hA1 THR 170 H 0.07 0.11 0.31 -0.55 8.28 8.22 1b8hA1 THR 170 HA 0.06 0.23 1.05 -0.75 4.39 4.98 1b8hA1 THR 170 HB 0.07 0.03 0.22 -0.04 4.32 4.61 1b8hA1 THR 170 HG23 0.05 0.00 0.04 -0.04 1.22 1.28 1b8hA1 ASP 171 H 0.07 0.07 0.22 -0.55 8.40 8.22 1b8hA1 ASP 171 HA 0.09 0.24 0.67 -0.75 4.63 4.88 1b8hA1 ASP 171 HB2 0.07 -0.07 0.11 -0.04 2.71 2.77 1b8hA1 ASP 171 HB3 0.06 0.07 0.13 -0.04 2.70 2.92 1b8hA1 TYR 172 H 0.13 0.84 0.08 -0.55 8.29 8.79 1b8hA1 TYR 172 HA 0.07 0.05 0.59 -0.75 4.56 4.51 1b8hA1 TYR 172 HB2 0.11 0.11 -0.32 -0.04 3.06 2.91 1b8hA1 TYR 172 HB3 0.05 -0.05 -0.36 -0.04 2.98 2.58 1b8hA1 TYR 172 HD2 0.06 0.03 -0.04 -0.04 7.15 7.15 1b8hA1 TYR 172 HE2 0.06 0.13 -0.04 -0.04 6.85 6.95 1b8hA1 ASP 173 H -0.39 -0.04 0.19 -0.55 8.40 7.62 1b8hA1 ASP 173 HA -0.26 0.20 0.89 -0.75 4.63 4.71 1b8hA1 ASP 173 HB2 -0.11 -0.02 -0.01 -0.04 2.71 2.53 1b8hA1 ASP 173 HB3 -0.11 0.03 0.10 -0.04 2.70 2.67 1b8hA1 GLY 174 H -1.16 -0.16 0.15 -0.55 8.43 6.72 1b8hA1 GLY 174 HA2 -0.14 0.04 0.39 -0.51 4.01 3.80 1b8hA1 GLY 174 HA3 -0.18 0.01 0.35 -0.51 4.01 3.67 1b8hA1 SER 175 H -0.02 0.09 0.19 -0.55 8.46 8.18 1b8hA1 SER 175 HA -0.08 0.24 0.69 -0.75 4.49 4.58 1b8hA1 SER 175 HB2 -0.04 0.01 0.17 -0.04 3.95 4.06 1b8hA1 SER 175 HB3 -0.04 0.02 0.12 -0.04 3.93 3.98 1b8hA1 ASN 176 H 0.10 -0.08 -0.29 -0.55 8.53 7.72 1b8hA1 ASN 176 HA -0.13 0.20 0.65 -0.75 4.76 4.73 1b8hA1 ASN 176 HB2 0.04 -0.05 -0.08 -0.04 2.88 2.75 1b8hA1 ASN 176 HB3 -0.57 -0.05 0.01 -0.04 2.79 2.14 1b8hA1 ASN 176 HD21 0.04 0.07 0.03 -0.04 7.03 7.12 1b8hA1 ASN 176 HD22 0.12 -0.15 0.04 -0.04 7.74 7.71 1b8hA1 ASN 177 H -0.14 0.17 0.20 -0.55 8.53 8.22 1b8hA1 ASN 177 HA -0.29 0.16 0.73 -0.75 4.76 4.60 1b8hA1 ASN 177 HB2 -0.09 -0.05 -0.01 -0.04 2.88 2.69 1b8hA1 ASN 177 HB3 -0.13 0.02 0.03 -0.04 2.79 2.67 1b8hA1 ASN 177 HD21 -0.06 0.06 -0.09 -0.04 7.03 6.90 1b8hA1 ASN 177 HD22 -0.08 -0.05 -0.05 -0.04 7.74 7.52 1b8hA1 PHE 178 H -0.45 0.23 0.21 -0.55 8.34 7.77 1b8hA1 PHE 178 HA -0.17 0.23 0.54 -0.75 4.62 4.46 1b8hA1 PHE 178 HB2 -0.91 0.03 0.06 -0.04 3.15 2.30 1b8hA1 PHE 178 HB3 -0.03 0.05 0.01 -0.04 3.06 3.05 1b8hA1 PHE 178 HD2 0.09 0.12 -0.31 -0.04 7.28 7.14 1b8hA1 PHE 178 HE2 0.00 0.01 -0.29 -0.04 7.38 7.05 1b8hA1 PHE 178 HZ -0.39 0.00 -0.19 -0.04 7.32 6.71 1b8hA1 ASN 179 H -0.15 0.64 0.19 -0.55 8.53 8.66 1b8hA1 ASN 179 HA 0.08 0.18 0.53 -0.75 4.76 4.79 1b8hA1 ASN 179 HB2 -0.02 -0.00 -0.13 -0.04 2.88 2.68 1b8hA1 ASN 179 HB3 -0.02 0.01 0.16 -0.04 2.79 2.90 1b8hA1 ASN 179 HD21 -0.04 0.03 -0.11 -0.04 7.03 6.87 1b8hA1 ASN 179 HD22 -0.03 0.03 -0.09 -0.04 7.74 7.61 1b8hA1 PHE 180 H 0.18 0.61 0.12 -0.55 8.34 8.69 1b8hA1 PHE 180 HA 0.05 0.07 0.69 -0.75 4.62 4.68 1b8hA1 PHE 180 HB2 0.02 -0.02 0.16 -0.04 3.15 3.27 1b8hA1 PHE 180 HB3 -0.01 0.04 -0.10 -0.04 3.06 2.95 1b8hA1 PHE 180 HD2 -0.17 0.06 -0.07 -0.04 7.28 7.06 1b8hA1 PHE 180 HE2 -0.75 0.02 -0.19 -0.04 7.38 6.42 1b8hA1 PHE 180 HZ -0.53 -0.05 -0.22 -0.04 7.32 6.48 1b8hA1 VAL 181 H 0.15 0.18 0.20 -0.55 8.24 8.23 1b8hA1 VAL 181 HA 0.11 0.44 0.94 -0.75 4.13 4.86 1b8hA1 VAL 181 HB 0.06 -0.13 0.10 -0.04 2.12 2.11 1b8hA1 VAL 181 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 1b8hA1 VAL 181 HG23 0.01 0.05 -0.16 -0.04 0.95 0.81 1b8hA1 ILE 182 H 0.10 0.51 0.30 -0.55 8.25 8.61 1b8hA1 ILE 182 HA 0.07 0.15 1.01 -0.75 4.18 4.66 1b8hA1 ILE 182 HB 0.10 -0.04 -0.01 -0.04 1.89 1.90 1b8hA1 ILE 182 HG12 0.09 0.10 -0.19 -0.04 1.49 1.46 1b8hA1 ILE 182 HG13 0.12 -0.03 -0.51 -0.04 1.21 0.75 1b8hA1 ILE 182 HG23 0.06 0.01 -0.35 -0.04 0.93 0.61 1b8hA1 ILE 182 HD13 0.18 -0.00 -0.19 -0.04 0.88 0.82 1b8hA1 ASN 183 H 0.04 0.24 0.16 -0.55 8.53 8.43 1b8hA1 ASN 183 HA 0.03 0.08 0.68 -0.75 4.76 4.80 1b8hA1 ASN 183 HB2 0.02 0.01 0.18 -0.04 2.88 3.06 1b8hA1 ASN 183 HB3 0.01 0.01 0.23 -0.04 2.79 3.00 1b8hA1 ASN 183 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 1b8hA1 ASN 183 HD22 0.02 -0.02 0.06 -0.04 7.74 7.75 1b8hA1 MET 184 H 0.03 0.28 0.20 -0.55 8.47 8.43 1b8hA1 MET 184 HA -0.02 0.02 0.16 -0.75 4.52 3.92 1b8hA1 MET 184 HB2 0.02 -0.12 -0.43 -0.04 2.15 1.58 1b8hA1 MET 184 HB3 -0.00 0.08 -0.09 -0.04 2.03 1.97 1b8hA1 MET 184 HG2 -0.01 0.11 -0.17 -0.04 2.63 2.52 1b8hA1 MET 184 HG3 -0.04 0.02 -0.08 -0.04 2.56 2.42 1b8hA1 MET 184 HE3 -0.06 0.01 -0.10 -0.04 2.10 1.92 1b8hA1 ALA 185 H -0.01 0.11 -0.35 -0.55 8.40 7.60 1b8hA1 ALA 185 HA -0.03 0.09 0.35 -0.75 4.34 4.00 1b8hA1 ALA 185 HB3 -0.01 0.00 0.07 -0.04 1.41 1.42 1b8hA1 ASN 186 H -0.03 0.74 -0.27 -0.55 8.53 8.42 1b8hA1 ASN 186 HA -0.05 0.12 0.60 -0.75 4.76 4.68 1b8hA1 ASN 186 HB2 -0.02 0.05 0.00 -0.04 2.88 2.87 1b8hA1 ASN 186 HB3 -0.02 -0.01 0.08 -0.04 2.79 2.81 1b8hA1 ASN 186 HD21 0.02 -0.05 0.06 -0.04 7.03 7.01 1b8hA1 ASN 186 HD22 0.02 0.07 0.11 -0.04 7.74 7.91 1b8hA1 MET 187 H -0.10 0.59 -0.35 -0.55 8.47 8.05 1b8hA1 MET 187 HA -0.30 0.09 0.46 -0.75 4.52 4.01 1b8hA1 MET 187 HB2 -0.14 0.22 0.12 -0.04 2.15 2.31 1b8hA1 MET 187 HB3 -0.25 -0.06 0.15 -0.04 2.03 1.82 1b8hA1 MET 187 HG2 -0.09 -0.02 -0.21 -0.04 2.63 2.27 1b8hA1 MET 187 HG3 -0.10 -0.03 -0.10 -0.04 2.56 2.29 1b8hA1 MET 187 HE3 -0.27 -0.01 -0.12 -0.04 2.10 1.65 1b8hA1 LYS 188 H -0.21 0.34 -0.62 -0.55 8.42 7.37 1b8hA1 LYS 188 HA -0.19 0.12 0.35 -0.75 4.32 3.85 1b8hA1 LYS 188 HB2 -0.14 -0.03 0.02 -0.04 1.87 1.68 1b8hA1 LYS 188 HB3 -0.10 -0.00 -0.00 -0.04 1.79 1.64 1b8hA1 LYS 188 HG2 -0.09 -0.00 -0.13 -0.04 1.46 1.19 1b8hA1 LYS 188 HG3 -0.10 0.03 -0.10 -0.04 1.46 1.25 1b8hA1 LYS 188 HD2 -0.05 -0.07 -0.02 -0.04 1.69 1.50 1b8hA1 LYS 188 HD3 -0.05 0.01 -0.16 -0.04 1.68 1.44 1b8hA1 LYS 188 HE2 -0.03 0.08 0.08 -0.04 2.99 3.07 1b8hA1 LYS 188 HE3 -0.04 -0.07 0.01 -0.04 2.99 2.85 1b8hA1 ILE 189 H -0.43 0.63 -0.34 -0.55 8.25 7.56 1b8hA1 ILE 189 HA -1.12 0.04 0.52 -0.75 4.18 2.87 1b8hA1 ILE 189 HB -0.57 0.01 -0.04 -0.04 1.89 1.26 1b8hA1 ILE 189 HG12 -1.22 -0.00 -0.19 -0.04 1.49 0.05 1b8hA1 ILE 189 HG13 -0.81 -0.05 -0.35 -0.04 1.21 -0.04 1b8hA1 ILE 189 HG23 -0.79 0.05 -0.29 -0.04 0.93 -0.14 1b8hA1 ILE 189 HD13 -1.32 -0.01 -0.14 -0.04 0.88 -0.63 1b8hA1 GLN 190 H 0.11 0.07 0.06 -0.55 8.47 8.17 1b8hA1 GLN 190 HA 0.02 0.10 0.32 -0.75 4.36 4.04 1b8hA1 GLN 190 HB2 0.09 0.01 0.05 -0.04 2.15 2.27 1b8hA1 GLN 190 HB3 0.17 -0.01 0.07 -0.04 2.02 2.20 1b8hA1 GLN 190 HG2 0.37 -0.09 -0.03 -0.04 2.40 2.61 1b8hA1 GLN 190 HG3 0.24 0.23 -0.33 -0.04 2.39 2.48 1b8hA1 GLN 190 HE21 0.04 -0.03 -0.06 -0.04 6.97 6.87 1b8hA1 GLN 190 HE22 0.11 -0.06 -0.07 -0.04 7.69 7.63 1b8hA1 PRO 191 HA 0.10 0.05 0.38 -0.51 4.44 4.46 1b8hA1 PRO 191 HB2 0.05 -0.03 -0.03 -0.04 2.28 2.23 1b8hA1 PRO 191 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 1b8hA1 PRO 191 HG2 0.05 -0.01 0.02 -0.04 2.03 2.06 1b8hA1 PRO 191 HG3 0.03 0.05 0.04 -0.04 2.03 2.10 1b8hA1 PRO 191 HD2 0.04 0.06 0.18 -0.04 3.68 3.92 1b8hA1 PRO 191 HD3 0.01 0.17 0.14 -0.04 3.65 3.93 1b8hA1 GLY 192 H 0.16 0.11 0.20 -0.55 8.43 8.37 1b8hA1 GLY 192 HA2 0.05 -0.05 0.35 -0.51 4.01 3.85 1b8hA1 GLY 192 HA3 0.04 0.25 0.79 -0.51 4.01 4.58 1b8hA1 ASN 193 H -0.06 0.16 0.23 -0.55 8.53 8.31 1b8hA1 ASN 193 HA 0.12 0.07 0.89 -0.75 4.76 5.09 1b8hA1 ASN 193 HB2 -0.04 0.03 0.20 -0.04 2.88 3.03 1b8hA1 ASN 193 HB3 0.02 0.09 0.08 -0.04 2.79 2.94 1b8hA1 ASN 193 HD21 0.00 0.03 0.07 -0.04 7.03 7.10 1b8hA1 ASN 193 HD22 -0.02 0.06 0.11 -0.04 7.74 7.85 1b8hA1 TYR 194 H 0.28 0.50 0.33 -0.55 8.29 8.85 1b8hA1 TYR 194 HA 0.08 0.43 1.11 -0.75 4.56 5.42 1b8hA1 TYR 194 HB2 0.22 -0.06 -0.01 -0.04 3.06 3.16 1b8hA1 TYR 194 HB3 0.22 -0.03 -0.14 -0.04 2.98 3.00 1b8hA1 TYR 194 HD2 0.16 0.02 -0.53 -0.04 7.15 6.76 1b8hA1 TYR 194 HE2 0.18 -0.01 -0.40 -0.04 6.85 6.58 1b8hA1 LYS 195 H 0.08 0.79 0.43 -0.55 8.42 9.17 1b8hA1 LYS 195 HA 0.03 0.05 0.82 -0.75 4.32 4.47 1b8hA1 LYS 195 HB2 0.01 -0.03 0.11 -0.04 1.87 1.91 1b8hA1 LYS 195 HB3 0.01 -0.00 0.25 -0.04 1.79 2.01 1b8hA1 LYS 195 HG2 -0.03 0.06 -0.23 -0.04 1.46 1.22 1b8hA1 LYS 195 HG3 -0.00 -0.00 0.01 -0.04 1.46 1.42 1b8hA1 LYS 195 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 1b8hA1 LYS 195 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1b8hA1 LYS 195 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.87 1b8hA1 LYS 195 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1b8hA1 VAL 196 H -0.03 0.67 0.46 -0.55 8.24 8.79 1b8hA1 VAL 196 HA -0.35 0.24 0.96 -0.75 4.13 4.22 1b8hA1 VAL 196 HB -0.12 -0.10 -0.15 -0.04 2.12 1.71 1b8hA1 VAL 196 HG13 -0.46 -0.01 -0.29 -0.04 0.97 0.17 1b8hA1 VAL 196 HG23 -0.14 0.00 -0.21 -0.04 0.95 0.56 1b8hA1 MET 197 H -0.36 0.58 0.31 -0.55 8.47 8.45 1b8hA1 MET 197 HA -0.11 0.21 1.13 -0.75 4.52 4.99 1b8hA1 MET 197 HB2 -0.27 -0.00 0.23 -0.04 2.15 2.07 1b8hA1 MET 197 HB3 0.02 0.01 0.07 -0.04 2.03 2.08 1b8hA1 MET 197 HG2 -0.05 0.00 -0.07 -0.04 2.63 2.47 1b8hA1 MET 197 HG3 -0.12 0.00 -0.29 -0.04 2.56 2.11 1b8hA1 MET 197 HE3 -0.12 0.00 -0.05 -0.04 2.10 1.89 1b8hA1 LEU 198 H -0.19 0.50 0.25 -0.55 8.37 8.39 1b8hA1 LEU 198 HA -0.30 0.19 0.90 -0.75 4.35 4.39 1b8hA1 LEU 198 HB2 -0.47 -0.05 0.02 -0.04 1.64 1.10 1b8hA1 LEU 198 HB3 -1.07 0.02 -0.03 -0.04 1.64 0.52 1b8hA1 LEU 198 HG -0.25 -0.02 -0.22 -0.04 1.64 1.11 1b8hA1 LEU 198 HD13 -0.12 -0.00 -0.15 -0.04 0.93 0.62 1b8hA1 LEU 198 HD23 -0.32 0.02 -0.22 -0.04 0.89 0.32 1b8hA1 TRP 199 H -0.31 0.44 0.28 -0.55 7.97 7.84 1b8hA1 TRP 199 HA -0.45 -0.01 0.97 -0.75 4.62 4.38 1b8hA1 TRP 199 HB2 -0.24 0.04 -0.24 -0.04 3.23 2.75 1b8hA1 TRP 199 HB3 -0.32 0.08 0.08 -0.04 3.23 3.03 1b8hA1 TRP 199 HD1 -0.22 0.11 0.01 -0.04 7.22 7.07 1b8hA1 TRP 199 HE1 -0.13 -0.02 -0.07 -0.04 10.20 9.94 1b8hA1 TRP 199 HE3 -0.31 -0.09 -0.13 -0.04 7.59 7.02 1b8hA1 TRP 199 HZ2 -0.10 -0.02 -0.08 -0.04 7.44 7.20 1b8hA1 TRP 199 HZ3 -0.15 -0.03 -0.23 -0.04 7.13 6.67 1b8hA1 TRP 199 HH2 -0.11 -0.02 -0.08 -0.04 7.19 6.94 1b8hA1 GLY 200 H -0.85 0.22 0.21 -0.55 8.43 7.46 1b8hA1 GLY 200 HA2 -0.89 0.36 1.03 -0.51 4.01 3.99 1b8hA1 GLY 200 HA3 -1.12 -0.07 0.26 -0.51 4.01 2.57 1b8hA1 ALA 201 H -0.52 0.58 -0.02 -0.55 8.40 7.90 1b8hA1 ALA 201 HA -0.08 -0.01 0.56 -0.75 4.34 4.06 1b8hA1 ALA 201 HB3 -0.45 0.03 0.02 -0.04 1.41 0.97 1b8hA1 GLY 202 H 0.05 0.09 0.08 -0.55 8.43 8.11 1b8hA1 GLY 202 HA2 -0.03 0.07 0.36 -0.51 4.01 3.90 1b8hA1 GLY 202 HA3 -0.01 0.03 0.53 -0.51 4.01 4.05 1b8hA1 ASP 203 H -0.00 0.13 0.24 -0.55 8.40 8.22 1b8hA1 ASP 203 HA 0.03 0.17 0.53 -0.75 4.63 4.61 1b8hA1 ASP 203 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 1b8hA1 ASP 203 HB3 0.01 0.02 0.16 -0.04 2.70 2.86 1b8hA1 LYS 204 H -0.08 0.43 -0.28 -0.55 8.42 7.94 1b8hA1 LYS 204 HA -0.02 0.12 0.78 -0.75 4.32 4.45 1b8hA1 LYS 204 HB2 -0.25 0.11 0.18 -0.04 1.87 1.88 1b8hA1 LYS 204 HB3 0.06 -0.01 -0.03 -0.04 1.79 1.77 1b8hA1 LYS 204 HG2 0.05 0.03 -0.05 -0.04 1.46 1.46 1b8hA1 LYS 204 HG3 0.01 -0.10 0.01 -0.04 1.46 1.33 1b8hA1 LYS 204 HD2 0.11 0.00 0.02 -0.04 1.69 1.79 1b8hA1 LYS 204 HD3 0.22 0.01 -0.02 -0.04 1.68 1.84 1b8hA1 LYS 204 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 1b8hA1 LYS 204 HE3 0.05 -0.03 -0.00 -0.04 2.99 2.96 1b8hA1 VAL 205 H -0.02 0.31 0.20 -0.55 8.24 8.17 1b8hA1 VAL 205 HA -0.35 0.35 1.06 -0.75 4.13 4.44 1b8hA1 VAL 205 HB 0.00 -0.07 -0.00 -0.04 2.12 2.01 1b8hA1 VAL 205 HG13 -0.02 -0.02 -0.29 -0.04 0.97 0.59 1b8hA1 VAL 205 HG23 0.06 0.00 0.06 -0.04 0.95 1.03 1b8hA1 ALA 206 H 0.04 0.56 0.32 -0.55 8.40 8.78 1b8hA1 ALA 206 HA 0.12 0.13 0.96 -0.75 4.34 4.80 1b8hA1 ALA 206 HB3 0.31 0.01 -0.09 -0.04 1.41 1.60 1b8hA1 ALA 207 H 0.13 0.91 0.40 -0.55 8.40 9.29 1b8hA1 ALA 207 HA -0.04 0.29 1.16 -0.75 4.34 5.00 1b8hA1 ALA 207 HB3 -0.09 -0.02 -0.04 -0.04 1.41 1.22 1b8hA1 LYS 208 H -0.47 0.48 0.29 -0.55 8.42 8.16 1b8hA1 LYS 208 HA -0.22 0.36 1.19 -0.75 4.32 4.89 1b8hA1 LYS 208 HB2 -2.06 -0.02 -0.07 -0.04 1.87 -0.32 1b8hA1 LYS 208 HB3 -1.22 -0.01 0.17 -0.04 1.79 0.68 1b8hA1 LYS 208 HG2 -0.28 -0.04 -0.35 -0.04 1.46 0.75 1b8hA1 LYS 208 HG3 -0.27 0.07 -0.11 -0.04 1.46 1.11 1b8hA1 LYS 208 HD2 -0.43 -0.04 -0.08 -0.04 1.69 1.09 1b8hA1 LYS 208 HD3 -0.48 0.01 -0.06 -0.04 1.68 1.10 1b8hA1 LYS 208 HE2 -0.08 -0.02 -0.11 -0.04 2.99 2.74 1b8hA1 LYS 208 HE3 -0.03 -0.01 -0.11 -0.04 2.99 2.80 1b8hA1 PHE 209 H 0.30 0.54 0.30 -0.55 8.34 8.94 1b8hA1 PHE 209 HA 0.04 0.20 0.88 -0.75 4.62 4.99 1b8hA1 PHE 209 HB2 0.09 -0.03 0.11 -0.04 3.15 3.29 1b8hA1 PHE 209 HB3 0.02 -0.00 -0.09 -0.04 3.06 2.95 1b8hA1 PHE 209 HD2 -0.06 0.04 -0.14 -0.04 7.28 7.08 1b8hA1 PHE 209 HE2 -0.05 0.00 -0.19 -0.04 7.38 7.10 1b8hA1 PHE 209 HZ -0.05 -0.01 -0.18 -0.04 7.32 7.04 1b8hA1 GLU 210 H 0.16 0.58 0.36 -0.55 8.60 9.15 1b8hA1 GLU 210 HA 0.14 0.22 1.23 -0.75 4.29 5.13 1b8hA1 GLU 210 HB2 -0.01 0.00 -0.04 -0.04 2.09 2.01 1b8hA1 GLU 210 HB3 0.01 -0.06 0.20 -0.04 1.99 2.10 1b8hA1 GLU 210 HG2 -0.01 0.04 -0.08 -0.04 2.34 2.25 1b8hA1 GLU 210 HG3 0.01 0.06 0.12 -0.04 2.34 2.49 1b8hA1 SER 211 H -0.01 0.72 0.42 -0.55 8.46 9.04 1b8hA1 SER 211 HA -0.22 0.22 0.91 -0.75 4.49 4.65 1b8hA1 SER 211 HB2 -0.48 -0.05 0.26 -0.04 3.95 3.64 1b8hA1 SER 211 HB3 -1.42 0.07 -0.13 -0.04 3.93 2.40 1b8hA1 SER 212 H -0.14 0.15 0.22 -0.55 8.46 8.15 1b8hA1 SER 212 HA -0.05 0.16 0.55 -0.75 4.49 4.40 1b8hA1 SER 212 HB2 -0.04 0.04 0.17 -0.04 3.95 4.08 1b8hA1 SER 212 HB3 -0.05 -0.00 0.15 -0.04 3.93 3.98 1b8hA1 GLN 213 H -0.09 -0.10 -0.29 -0.55 8.47 7.44 1b8hA1 GLN 213 HA -0.04 0.28 1.08 -0.75 4.36 4.93 1b8hA1 GLN 213 HB2 -0.03 -0.05 0.08 -0.04 2.15 2.11 1b8hA1 GLN 213 HB3 -0.04 0.02 -0.03 -0.04 2.02 1.93 1b8hA1 GLN 213 HG2 -0.04 0.05 -0.38 -0.04 2.40 1.99 1b8hA1 GLN 213 HG3 -0.04 -0.03 -0.04 -0.04 2.39 2.24 1b8hA1 GLN 213 HE21 -0.03 -0.06 0.00 -0.04 6.97 6.84 1b8hA1 GLN 213 HE22 -0.03 0.04 -0.03 -0.04 7.69 7.63 1b8hA1 VAL 214 H -0.02 -0.03 0.11 -0.55 8.24 7.75 1b8hA1 VAL 214 HA -0.04 0.31 1.01 -0.75 4.13 4.66 1b8hA1 VAL 214 HB -0.03 -0.01 -0.05 -0.04 2.12 1.99 1b8hA1 VAL 214 HG13 -0.17 -0.03 0.05 -0.04 0.97 0.77 1b8hA1 VAL 214 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.75 1b8hA1 SER 215 H -0.23 0.40 0.37 -0.55 8.46 8.46 1b8hA1 SER 215 HA 0.08 0.28 0.92 -0.75 4.49 5.02 1b8hA1 SER 215 HB2 0.02 -0.03 0.10 -0.04 3.95 4.00 1b8hA1 SER 215 HB3 0.02 0.01 0.06 -0.04 3.93 3.99 1b8hA1 TYR 216 H 0.22 0.64 0.38 -0.55 8.29 8.98 1b8hA1 TYR 216 HA 0.02 0.34 1.24 -0.75 4.56 5.41 1b8hA1 TYR 216 HB2 0.05 -0.13 0.11 -0.04 3.06 3.05 1b8hA1 TYR 216 HB3 -0.01 0.09 0.02 -0.04 2.98 3.04 1b8hA1 TYR 216 HD2 -0.04 0.04 -0.11 -0.04 7.15 7.00 1b8hA1 TYR 216 HE2 0.05 0.03 -0.11 -0.04 6.85 6.77 1b8hA1 VAL 217 H 0.26 0.62 0.35 -0.55 8.24 8.92 1b8hA1 VAL 217 HA 0.04 0.22 1.09 -0.75 4.13 4.73 1b8hA1 VAL 217 HB 0.25 -0.06 0.13 -0.04 2.12 2.40 1b8hA1 VAL 217 HG13 0.18 0.00 -0.19 -0.04 0.97 0.92 1b8hA1 VAL 217 HG23 0.08 -0.01 -0.14 -0.04 0.95 0.84 1b8hA1 ILE 218 H 0.13 1.00 0.41 -0.55 8.25 9.25 1b8hA1 ILE 218 HA 0.11 0.30 1.19 -0.75 4.18 5.02 1b8hA1 ILE 218 HB 0.19 -0.11 0.03 -0.04 1.89 1.96 1b8hA1 ILE 218 HG12 0.06 0.10 -0.02 -0.04 1.49 1.59 1b8hA1 ILE 218 HG13 0.16 -0.14 -0.58 -0.04 1.21 0.60 1b8hA1 ILE 218 HG23 0.06 0.05 -0.08 -0.04 0.93 0.92 1b8hA1 ILE 218 HD13 -0.10 -0.02 -0.17 -0.04 0.88 0.55 1b8hA1 ALA 219 H 0.08 0.44 0.32 -0.55 8.40 8.69 1b8hA1 ALA 219 HA 0.10 0.08 0.78 -0.75 4.34 4.55 1b8hA1 ALA 219 HB3 0.06 0.01 0.17 -0.04 1.41 1.62 1b8hA1 MET 220 H 0.07 0.49 0.36 -0.55 8.47 8.84 1b8hA1 MET 220 HA 0.07 0.04 1.01 -0.75 4.52 4.88 1b8hA1 MET 220 HB2 0.06 0.01 0.00 -0.04 2.15 2.18 1b8hA1 MET 220 HB3 0.11 0.14 0.08 -0.04 2.03 2.32 1b8hA1 MET 220 HG2 0.06 0.01 -0.26 -0.04 2.63 2.39 1b8hA1 MET 220 HG3 0.02 -0.03 -0.19 -0.04 2.56 2.31 1b8hA1 MET 220 HE3 -0.63 0.00 -0.35 -0.04 2.10 1.08 1b8hA1 GLU 221 H 0.06 0.26 0.26 -0.55 8.60 8.63 1b8hA1 GLU 221 HA 0.04 0.09 0.46 -0.75 4.29 4.12 1b8hA1 GLU 221 HB2 0.04 -0.04 0.06 -0.04 2.09 2.11 1b8hA1 GLU 221 HB3 0.03 -0.04 0.15 -0.04 1.99 2.08 1b8hA1 GLU 221 HG2 0.05 -0.04 -0.00 -0.04 2.34 2.30 1b8hA1 GLU 221 HG3 0.03 0.00 -0.02 -0.04 2.34 2.31 1b8hA1 ALA 222 H 0.03 0.11 0.22 -0.55 8.40 8.21 1b8hA1 ALA 222 HA 0.04 0.20 0.52 -0.75 4.34 4.34 1b8hA1 ALA 222 HB3 0.02 0.01 0.14 -0.04 1.41 1.53 1b8hA1 ASP 223 H 0.02 -0.04 -0.22 -0.55 8.40 7.61 1b8hA1 ASP 223 HA -0.00 0.06 0.37 -0.75 4.63 4.31 1b8hA1 ASP 223 HB2 0.00 -0.07 -0.07 -0.04 2.71 2.53 1b8hA1 ASP 223 HB3 -0.03 0.08 0.01 -0.04 2.70 2.72 1b8hA1 SER 224 H 0.05 0.12 -0.46 -0.55 8.46 7.63 1b8hA1 SER 224 HA 0.04 0.24 0.50 -0.75 4.49 4.52 1b8hA1 SER 224 HB2 0.12 0.09 -0.00 -0.04 3.95 4.12 1b8hA1 SER 224 HB3 0.19 -0.10 -0.01 -0.04 3.93 3.97 1b8hA1 THR 225 H -0.06 0.26 0.20 -0.55 8.28 8.14 1b8hA1 THR 225 HA 0.03 0.20 0.82 -0.75 4.39 4.68 1b8hA1 THR 225 HB -0.03 -0.02 0.05 -0.04 4.32 4.28 1b8hA1 THR 225 HG23 -0.02 0.06 -0.10 -0.04 1.22 1.12 1b8hA1 HIS 226 H -0.07 0.38 0.20 -0.55 8.41 8.37 1b8hA1 HIS 226 HA -0.01 0.28 0.63 -0.75 4.63 4.77 1b8hA1 HIS 226 HB2 0.40 0.00 0.10 -0.04 3.26 3.72 1b8hA1 HIS 226 HB3 -0.26 0.06 -0.21 -0.04 3.20 2.75 1b8hA1 HIS 226 HD2 0.02 0.03 -0.24 -0.04 6.97 6.74 1b8hA1 HIS 226 HE1 -0.06 -0.07 -0.40 -0.04 7.75 7.18 1b8hA1 ASP 227 H -0.03 0.39 0.16 -0.55 8.40 8.37 1b8hA1 ASP 227 HA -0.18 0.19 0.89 -0.75 4.63 4.78 1b8hA1 ASP 227 HB2 -0.11 0.05 0.22 -0.04 2.71 2.83 1b8hA1 ASP 227 HB3 -0.10 0.04 0.05 -0.04 2.70 2.65 1b8hA1 PHE 228 H 0.15 0.15 -0.32 -0.55 8.34 7.76 1b8hA1 PHE 228 HA 0.11 0.24 0.71 -0.75 4.62 4.93 1b8hA1 PHE 228 HB2 0.51 -0.03 -0.03 -0.04 3.15 3.55 1b8hA1 PHE 228 HB3 0.11 0.13 0.08 -0.04 3.06 3.34 1b8hA1 PHE 228 HD2 0.25 0.01 -0.03 -0.04 7.28 7.47 1b8hA1 PHE 228 HE2 0.17 0.10 -0.10 -0.04 7.38 7.50 1b8hA1 PHE 228 HZ 0.18 -0.02 -0.20 -0.04 7.32 7.23