============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 18 1.000 13.004 -14.051 161.337 -99.200 -91.000 PHE 22 1.000 8.035 -10.603 159.123 -99.200 -91.000 PHE 27 1.000 1.786 -6.234 160.536 -99.200 -91.000 TYR 70 0.840 -24.512 25.311 145.729 -99.200 -91.000 TYR 77 0.840 -14.211 23.088 148.832 -99.200 -91.000 PHE 88 1.000 1.740 14.804 149.475 -99.200 -91.000 HIS 90 0.900 5.930 24.430 151.860 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x8zA1 MET -1 HA -0.02 -0.12 0.18 -0.75 4.52 3.81 1x8zA1 MET -1 HB2 0.00 0.07 0.05 -0.04 2.15 2.23 1x8zA1 MET -1 HB3 0.01 0.04 -0.04 -0.04 2.03 2.00 1x8zA1 MET -1 HG2 -0.05 0.03 -0.29 -0.04 2.63 2.28 1x8zA1 MET -1 HG3 -0.11 -0.09 -0.00 -0.04 2.56 2.32 1x8zA1 MET -1 HE3 -0.12 -0.03 -0.14 -0.04 2.10 1.77 1x8zA1 ASP 0 H -0.03 0.09 0.07 -0.55 8.40 7.98 1x8zA1 ASP 0 HA -0.01 0.08 0.43 -0.75 4.63 4.38 1x8zA1 ASP 0 HB2 -0.03 -0.18 0.19 -0.04 2.71 2.66 1x8zA1 ASP 0 HB3 -0.01 -0.03 0.13 -0.04 2.70 2.75 1x8zA1 SER 1 H -0.01 0.21 0.26 -0.55 8.46 8.38 1x8zA1 SER 1 HA -0.00 0.14 0.37 -0.75 4.49 4.25 1x8zA1 SER 1 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.93 1x8zA1 SER 1 HB3 -0.00 0.02 0.10 -0.04 3.93 4.01 1x8zA1 SER 2 H -0.01 0.01 -0.39 -0.55 8.46 7.52 1x8zA1 SER 2 HA -0.00 0.13 0.41 -0.75 4.49 4.28 1x8zA1 SER 2 HB2 -0.01 0.08 -0.02 -0.04 3.95 3.96 1x8zA1 SER 2 HB3 -0.01 0.05 0.07 -0.04 3.93 4.00 1x8zA1 GLU 3 H -0.02 0.08 -0.03 -0.55 8.60 8.09 1x8zA1 GLU 3 HA -0.01 0.07 0.36 -0.75 4.29 3.95 1x8zA1 GLU 3 HB2 -0.03 -0.03 0.12 -0.04 2.09 2.11 1x8zA1 GLU 3 HB3 -0.04 0.08 0.07 -0.04 1.99 2.06 1x8zA1 GLU 3 HG2 -0.04 0.02 -0.13 -0.04 2.34 2.14 1x8zA1 GLU 3 HG3 -0.03 0.01 0.01 -0.04 2.34 2.29 1x8zA1 MET 4 H -0.02 0.61 -0.32 -0.55 8.47 8.20 1x8zA1 MET 4 HA -0.01 0.02 0.30 -0.75 4.52 4.07 1x8zA1 MET 4 HB2 -0.01 0.16 -0.08 -0.04 2.15 2.18 1x8zA1 MET 4 HB3 -0.00 0.07 -0.00 -0.04 2.03 2.05 1x8zA1 MET 4 HG2 0.01 -0.08 -0.08 -0.04 2.63 2.45 1x8zA1 MET 4 HG3 0.00 -0.03 -0.03 -0.04 2.56 2.46 1x8zA1 MET 4 HE3 0.02 0.01 -0.28 -0.04 2.10 1.81 1x8zA1 SER 5 H -0.00 0.46 -0.27 -0.55 8.46 8.10 1x8zA1 SER 5 HA 0.01 -0.01 0.55 -0.75 4.49 4.28 1x8zA1 SER 5 HB2 0.00 0.10 0.15 -0.04 3.95 4.16 1x8zA1 SER 5 HB3 0.01 -0.07 0.08 -0.04 3.93 3.90 1x8zA1 THR 6 H -0.00 0.51 -0.11 -0.55 8.28 8.12 1x8zA1 THR 6 HA 0.00 0.02 0.33 -0.75 4.39 3.99 1x8zA1 THR 6 HB -0.01 0.09 0.07 -0.04 4.32 4.43 1x8zA1 THR 6 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.15 1x8zA1 ILE 7 H 0.00 0.32 -0.53 -0.55 8.25 7.49 1x8zA1 ILE 7 HA 0.01 0.13 0.64 -0.75 4.18 4.20 1x8zA1 ILE 7 HB 0.01 0.08 0.12 -0.04 1.89 2.06 1x8zA1 ILE 7 HG12 -0.00 -0.02 -0.08 -0.04 1.49 1.35 1x8zA1 ILE 7 HG13 -0.01 0.18 -0.06 -0.04 1.21 1.28 1x8zA1 ILE 7 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.72 1x8zA1 ILE 7 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.70 1x8zA1 CYS 8 H 0.02 0.59 0.11 -0.55 8.50 8.68 1x8zA1 CYS 8 HA 0.05 -0.01 0.46 -0.75 4.58 4.33 1x8zA1 CYS 8 HB2 0.03 0.11 0.17 -0.04 2.97 3.24 1x8zA1 CYS 8 HB3 0.05 -0.10 0.15 -0.04 2.97 3.02 1x8zA1 ASP 9 H 0.02 0.57 -0.30 -0.55 8.40 8.15 1x8zA1 ASP 9 HA 0.02 -0.00 0.46 -0.75 4.63 4.35 1x8zA1 ASP 9 HB2 0.01 0.16 0.06 -0.04 2.71 2.90 1x8zA1 ASP 9 HB3 0.01 -0.06 0.19 -0.04 2.70 2.80 1x8zA1 LYS 10 H 0.03 0.10 -1.02 -0.55 8.42 6.96 1x8zA1 LYS 10 HA 0.01 0.14 0.77 -0.75 4.32 4.49 1x8zA1 LYS 10 HB2 0.02 0.16 0.00 -0.04 1.87 2.01 1x8zA1 LYS 10 HB3 0.01 -0.10 0.13 -0.04 1.79 1.79 1x8zA1 LYS 10 HG2 0.01 0.10 -0.19 -0.04 1.46 1.34 1x8zA1 LYS 10 HG3 0.01 0.23 -0.19 -0.04 1.46 1.47 1x8zA1 LYS 10 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 1x8zA1 LYS 10 HD3 0.01 -0.06 0.03 -0.04 1.68 1.61 1x8zA1 LYS 10 HE2 0.00 -0.09 0.01 -0.04 2.99 2.87 1x8zA1 LYS 10 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1x8zA1 THR 11 H 0.03 0.39 0.15 -0.55 8.28 8.31 1x8zA1 THR 11 HA 0.02 0.21 0.89 -0.75 4.39 4.76 1x8zA1 THR 11 HB 0.05 -0.05 0.07 -0.04 4.32 4.35 1x8zA1 THR 11 HG23 0.05 0.05 -0.03 -0.04 1.22 1.25 1x8zA1 LEU 12 H 0.01 0.17 0.12 -0.55 8.37 8.12 1x8zA1 LEU 12 HA 0.01 0.15 0.41 -0.75 4.35 4.16 1x8zA1 LEU 12 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.66 1x8zA1 LEU 12 HB3 -0.01 0.02 0.21 -0.04 1.64 1.82 1x8zA1 LEU 12 HG -0.01 -0.01 0.10 -0.04 1.64 1.68 1x8zA1 LEU 12 HD13 -0.01 0.00 0.04 -0.04 0.93 0.92 1x8zA1 LEU 12 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 1x8zA1 ASN 13 H 0.04 0.08 -1.07 -0.55 8.53 7.03 1x8zA1 ASN 13 HA 0.04 0.12 0.42 -0.75 4.76 4.59 1x8zA1 ASN 13 HB2 0.00 0.28 -0.17 -0.04 2.88 2.95 1x8zA1 ASN 13 HB3 0.04 -0.06 -0.02 -0.04 2.79 2.72 1x8zA1 ASN 13 HD21 0.06 0.00 0.04 -0.04 7.03 7.10 1x8zA1 ASN 13 HD22 -0.07 0.07 0.02 -0.04 7.74 7.72 1x8zA1 PRO 14 HA 0.07 0.05 0.42 -0.51 4.44 4.47 1x8zA1 PRO 14 HB2 0.04 -0.03 0.05 -0.04 2.28 2.30 1x8zA1 PRO 14 HB3 0.04 0.03 -0.05 -0.04 2.02 2.00 1x8zA1 PRO 14 HG2 0.03 0.04 0.06 -0.04 2.03 2.12 1x8zA1 PRO 14 HG3 0.03 0.33 0.19 -0.04 2.03 2.54 1x8zA1 PRO 14 HD2 0.04 0.07 0.11 -0.04 3.68 3.86 1x8zA1 PRO 14 HD3 0.03 0.33 0.11 -0.04 3.65 4.08 1x8zA1 SER 15 H 0.06 0.15 -0.20 -0.55 8.46 7.93 1x8zA1 SER 15 HA 0.05 0.08 0.38 -0.75 4.49 4.25 1x8zA1 SER 15 HB2 0.06 0.05 0.00 -0.04 3.95 4.02 1x8zA1 SER 15 HB3 0.05 0.04 0.08 -0.04 3.93 4.06 1x8zA1 PHE 16 H 0.21 0.17 -0.10 -0.55 8.34 8.07 1x8zA1 PHE 16 HA 0.05 0.05 0.38 -0.75 4.62 4.34 1x8zA1 PHE 16 HB2 0.01 -0.01 0.11 -0.04 3.15 3.23 1x8zA1 PHE 16 HB3 0.01 0.09 0.15 -0.04 3.06 3.28 1x8zA1 PHE 16 HD2 -0.00 -0.01 -0.09 -0.04 7.28 7.14 1x8zA1 PHE 16 HE2 -0.12 0.01 -0.04 -0.04 7.38 7.19 1x8zA1 PHE 16 HZ -0.15 0.02 -0.03 -0.04 7.32 7.11 1x8zA1 CYS 17 H 0.24 0.41 -0.07 -0.55 8.50 8.54 1x8zA1 CYS 17 HA 0.13 0.01 0.41 -0.75 4.58 4.39 1x8zA1 CYS 17 HB2 0.17 -0.02 0.06 -0.04 2.97 3.14 1x8zA1 CYS 17 HB3 0.11 0.06 0.12 -0.04 2.97 3.23 1x8zA1 LEU 18 H 0.05 0.78 -0.08 -0.55 8.37 8.58 1x8zA1 LEU 18 HA 0.03 0.00 0.46 -0.75 4.35 4.09 1x8zA1 LEU 18 HB2 0.03 0.15 0.18 -0.04 1.64 1.95 1x8zA1 LEU 18 HB3 0.01 -0.03 -0.06 -0.04 1.64 1.52 1x8zA1 LEU 18 HG 0.03 -0.01 0.03 -0.04 1.64 1.65 1x8zA1 LEU 18 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 1x8zA1 LEU 18 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1x8zA1 LYS 19 H -0.03 0.63 -0.05 -0.55 8.42 8.42 1x8zA1 LYS 19 HA -0.03 0.02 0.46 -0.75 4.32 4.01 1x8zA1 LYS 19 HB2 -0.03 0.01 0.12 -0.04 1.87 1.93 1x8zA1 LYS 19 HB3 -0.13 0.09 0.16 -0.04 1.79 1.87 1x8zA1 LYS 19 HG2 -0.06 -0.00 -0.11 -0.04 1.46 1.24 1x8zA1 LYS 19 HG3 -0.03 -0.02 0.06 -0.04 1.46 1.42 1x8zA1 LYS 19 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1x8zA1 LYS 19 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 1x8zA1 LYS 19 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1x8zA1 LYS 19 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1x8zA1 PHE 20 H -0.10 0.57 -0.13 -0.55 8.34 8.13 1x8zA1 PHE 20 HA -0.20 0.03 0.43 -0.75 4.62 4.13 1x8zA1 PHE 20 HB2 -0.65 0.01 0.08 -0.04 3.15 2.55 1x8zA1 PHE 20 HB3 -0.20 0.08 0.20 -0.04 3.06 3.10 1x8zA1 PHE 20 HD2 -0.05 0.01 -0.02 -0.04 7.28 7.17 1x8zA1 PHE 20 HE2 0.05 -0.00 -0.04 -0.04 7.38 7.34 1x8zA1 PHE 20 HZ 0.04 -0.00 -0.03 -0.04 7.32 7.28 1x8zA1 LEU 21 H 0.06 0.65 0.05 -0.55 8.37 8.58 1x8zA1 LEU 21 HA -0.07 0.01 0.41 -0.75 4.35 3.96 1x8zA1 LEU 21 HB2 0.06 0.16 0.18 -0.04 1.64 2.00 1x8zA1 LEU 21 HB3 0.04 0.01 -0.05 -0.04 1.64 1.60 1x8zA1 LEU 21 HG 0.01 -0.02 0.00 -0.04 1.64 1.59 1x8zA1 LEU 21 HD13 0.27 -0.01 -0.03 -0.04 0.93 1.13 1x8zA1 LEU 21 HD23 0.08 0.01 -0.01 -0.04 0.89 0.92 1x8zA1 ASN 22 H -0.03 0.51 -0.25 -0.55 8.53 8.21 1x8zA1 ASN 22 HA 0.01 0.10 0.32 -0.75 4.76 4.43 1x8zA1 ASN 22 HB2 -0.02 0.28 0.18 -0.04 2.88 3.28 1x8zA1 ASN 22 HB3 -0.03 -0.04 -0.09 -0.04 2.79 2.60 1x8zA1 ASN 22 HD21 -0.00 -0.07 -0.01 -0.04 7.03 6.91 1x8zA1 ASN 22 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 1x8zA1 THR 23 H -0.12 0.41 -0.29 -0.55 8.28 7.72 1x8zA1 THR 23 HA -0.09 -0.01 0.44 -0.75 4.39 3.98 1x8zA1 THR 23 HB -0.21 0.12 0.21 -0.04 4.32 4.40 1x8zA1 THR 23 HG23 -0.11 -0.04 -0.10 -0.04 1.22 0.94 1x8zA1 LYS 24 H -0.36 0.53 -0.11 -0.55 8.42 7.93 1x8zA1 LYS 24 HA -0.43 0.01 0.49 -0.75 4.32 3.64 1x8zA1 LYS 24 HB2 -0.48 0.04 0.13 -0.04 1.87 1.52 1x8zA1 LYS 24 HB3 -1.04 -0.07 -0.01 -0.04 1.79 0.63 1x8zA1 LYS 24 HG2 -0.95 0.08 0.05 -0.04 1.46 0.60 1x8zA1 LYS 24 HG3 -1.26 -0.09 -0.03 -0.04 1.46 0.04 1x8zA1 LYS 24 HD2 -0.38 -0.03 0.03 -0.04 1.69 1.27 1x8zA1 LYS 24 HD3 -0.35 0.04 0.00 -0.04 1.68 1.33 1x8zA1 LYS 24 HE2 -0.07 -0.00 -0.02 -0.04 2.99 2.85 1x8zA1 LYS 24 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.97 1x8zA1 PHE 25 H -0.01 0.66 -0.22 -0.55 8.34 8.21 1x8zA1 PHE 25 HA -0.07 0.13 0.90 -0.75 4.62 4.83 1x8zA1 PHE 25 HB2 -0.07 0.03 0.17 -0.04 3.15 3.24 1x8zA1 PHE 25 HB3 -0.05 -0.04 0.10 -0.04 3.06 3.03 1x8zA1 PHE 25 HD2 -0.09 0.10 0.01 -0.04 7.28 7.26 1x8zA1 PHE 25 HE2 -0.07 -0.04 -0.04 -0.04 7.38 7.19 1x8zA1 PHE 25 HZ -0.02 -0.04 -0.04 -0.04 7.32 7.18 1x8zA1 ALA 26 H -0.06 0.15 -0.18 -0.55 8.40 7.75 1x8zA1 ALA 26 HA 0.01 0.14 0.78 -0.75 4.34 4.52 1x8zA1 ALA 26 HB3 -0.04 0.05 0.06 -0.04 1.41 1.44 1x8zA1 SER 27 H 0.00 0.08 0.16 -0.55 8.46 8.16 1x8zA1 SER 27 HA 0.01 0.08 0.45 -0.75 4.49 4.27 1x8zA1 SER 27 HB2 0.00 0.01 0.13 -0.04 3.95 4.06 1x8zA1 SER 27 HB3 -0.00 -0.06 0.16 -0.04 3.93 3.99 1x8zA1 PRO 28 HA -0.01 0.01 0.42 -0.51 4.44 4.36 1x8zA1 PRO 28 HB2 -0.00 0.00 -0.05 -0.04 2.28 2.19 1x8zA1 PRO 28 HB3 0.00 0.03 0.09 -0.04 2.02 2.11 1x8zA1 PRO 28 HG2 0.00 -0.01 0.05 -0.04 2.03 2.03 1x8zA1 PRO 28 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1x8zA1 PRO 28 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 1x8zA1 PRO 28 HD3 0.01 0.21 0.21 -0.04 3.65 4.04 1x8zA1 ASN 29 H -0.01 0.05 0.18 -0.55 8.53 8.20 1x8zA1 ASN 29 HA -0.01 0.27 0.79 -0.75 4.76 5.05 1x8zA1 ASN 29 HB2 -0.01 0.01 0.18 -0.04 2.88 3.02 1x8zA1 ASN 29 HB3 -0.01 0.14 0.11 -0.04 2.79 2.98 1x8zA1 ASN 29 HD21 -0.02 0.00 0.04 -0.04 7.03 7.01 1x8zA1 ASN 29 HD22 -0.02 0.14 0.06 -0.04 7.74 7.87 1x8zA1 LEU 30 H -0.01 0.23 0.14 -0.55 8.37 8.18 1x8zA1 LEU 30 HA -0.01 0.08 0.31 -0.75 4.35 3.98 1x8zA1 LEU 30 HB2 -0.01 -0.00 0.13 -0.04 1.64 1.71 1x8zA1 LEU 30 HB3 -0.01 0.07 -0.05 -0.04 1.64 1.60 1x8zA1 LEU 30 HG -0.01 -0.03 0.09 -0.04 1.64 1.66 1x8zA1 LEU 30 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.81 1x8zA1 LEU 30 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 1x8zA1 GLN 31 H -0.02 0.13 -0.08 -0.55 8.47 7.96 1x8zA1 GLN 31 HA -0.03 0.11 0.39 -0.75 4.36 4.06 1x8zA1 GLN 31 HB2 -0.03 -0.09 0.10 -0.04 2.15 2.10 1x8zA1 GLN 31 HB3 -0.04 0.07 -0.01 -0.04 2.02 2.00 1x8zA1 GLN 31 HG2 -0.03 -0.06 0.10 -0.04 2.40 2.37 1x8zA1 GLN 31 HG3 -0.03 0.05 0.06 -0.04 2.39 2.43 1x8zA1 GLN 31 HE21 -0.08 0.53 0.07 -0.04 6.97 7.45 1x8zA1 GLN 31 HE22 -0.07 -0.13 -0.01 -0.04 7.69 7.44 1x8zA1 ALA 32 H -0.02 0.08 -0.18 -0.55 8.40 7.74 1x8zA1 ALA 32 HA -0.00 0.03 0.35 -0.75 4.34 3.96 1x8zA1 ALA 32 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 1x8zA1 LEU 33 H -0.00 0.47 -0.29 -0.55 8.37 8.00 1x8zA1 LEU 33 HA 0.01 0.02 0.44 -0.75 4.35 4.06 1x8zA1 LEU 33 HB2 0.00 0.13 0.10 -0.04 1.64 1.83 1x8zA1 LEU 33 HB3 0.01 -0.05 -0.04 -0.04 1.64 1.52 1x8zA1 LEU 33 HG 0.00 0.07 -0.16 -0.04 1.64 1.51 1x8zA1 LEU 33 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.77 1x8zA1 LEU 33 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 1x8zA1 ALA 34 H -0.00 0.59 -0.07 -0.55 8.40 8.37 1x8zA1 ALA 34 HA 0.01 -0.01 0.45 -0.75 4.34 4.04 1x8zA1 ALA 34 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1x8zA1 LYS 35 H -0.00 0.84 0.02 -0.55 8.42 8.71 1x8zA1 LYS 35 HA 0.07 -0.01 0.34 -0.75 4.32 3.97 1x8zA1 LYS 35 HB2 -0.03 0.04 0.01 -0.04 1.87 1.85 1x8zA1 LYS 35 HB3 0.03 0.06 0.07 -0.04 1.79 1.91 1x8zA1 LYS 35 HG2 0.18 -0.03 0.02 -0.04 1.46 1.59 1x8zA1 LYS 35 HG3 0.05 0.00 -0.04 -0.04 1.46 1.43 1x8zA1 LYS 35 HD2 0.08 0.02 -0.15 -0.04 1.69 1.61 1x8zA1 LYS 35 HD3 0.17 -0.05 -0.34 -0.04 1.68 1.41 1x8zA1 LYS 35 HE2 0.38 -0.02 -0.03 -0.04 2.99 3.29 1x8zA1 LYS 35 HE3 0.16 0.02 -0.04 -0.04 2.99 3.09 1x8zA1 THR 36 H 0.04 0.55 -0.24 -0.55 8.28 8.09 1x8zA1 THR 36 HA 0.05 0.01 0.47 -0.75 4.39 4.17 1x8zA1 THR 36 HB 0.03 0.11 0.19 -0.04 4.32 4.60 1x8zA1 THR 36 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 1x8zA1 THR 37 H 0.04 0.57 -0.05 -0.55 8.28 8.29 1x8zA1 THR 37 HA 0.03 -0.05 0.34 -0.75 4.39 3.96 1x8zA1 THR 37 HB 0.04 0.09 0.14 -0.04 4.32 4.55 1x8zA1 THR 37 HG23 0.03 -0.05 -0.03 -0.04 1.22 1.13 1x8zA1 LEU 38 H 0.09 0.68 -0.19 -0.55 8.37 8.40 1x8zA1 LEU 38 HA 0.08 -0.03 0.44 -0.75 4.35 4.09 1x8zA1 LEU 38 HB2 0.27 0.12 0.08 -0.04 1.64 2.08 1x8zA1 LEU 38 HB3 0.26 -0.05 -0.01 -0.04 1.64 1.80 1x8zA1 LEU 38 HG 0.09 0.13 -0.01 -0.04 1.64 1.80 1x8zA1 LEU 38 HD13 0.13 -0.01 -0.15 -0.04 0.93 0.87 1x8zA1 LEU 38 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.88 1x8zA1 ASP 39 H 0.10 0.56 -0.14 -0.55 8.40 8.37 1x8zA1 ASP 39 HA -0.03 -0.02 0.42 -0.75 4.63 4.24 1x8zA1 ASP 39 HB2 0.04 0.20 0.29 -0.04 2.71 3.20 1x8zA1 ASP 39 HB3 0.01 -0.09 0.02 -0.04 2.70 2.60 1x8zA1 SER 40 H 0.03 0.60 -0.08 -0.55 8.46 8.46 1x8zA1 SER 40 HA 0.01 -0.02 0.38 -0.75 4.49 4.10 1x8zA1 SER 40 HB2 0.03 0.16 0.14 -0.04 3.95 4.24 1x8zA1 SER 40 HB3 0.02 -0.06 -0.01 -0.04 3.93 3.83 1x8zA1 THR 41 H 0.03 0.56 -0.13 -0.55 8.28 8.19 1x8zA1 THR 41 HA 0.04 -0.02 0.43 -0.75 4.39 4.09 1x8zA1 THR 41 HB 0.05 0.07 0.11 -0.04 4.32 4.50 1x8zA1 THR 41 HG23 0.05 -0.02 0.01 -0.04 1.22 1.21 1x8zA1 GLN 42 H 0.02 0.80 -0.05 -0.55 8.47 8.69 1x8zA1 GLN 42 HA 0.02 -0.03 0.41 -0.75 4.36 4.00 1x8zA1 GLN 42 HB2 -0.05 0.11 0.17 -0.04 2.15 2.34 1x8zA1 GLN 42 HB3 -0.05 -0.07 0.04 -0.04 2.02 1.89 1x8zA1 GLN 42 HG2 0.01 -0.10 -0.00 -0.04 2.40 2.27 1x8zA1 GLN 42 HG3 0.01 0.32 0.07 -0.04 2.39 2.75 1x8zA1 GLN 42 HE21 -0.14 -0.02 -0.06 -0.04 6.97 6.71 1x8zA1 GLN 42 HE22 -0.06 -0.03 -0.04 -0.04 7.69 7.52 1x8zA1 ALA 43 H -0.01 0.69 -0.11 -0.55 8.40 8.42 1x8zA1 ALA 43 HA -0.02 -0.01 0.39 -0.75 4.34 3.94 1x8zA1 ALA 43 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1x8zA1 ARG 44 H 0.01 0.68 -0.01 -0.55 8.46 8.58 1x8zA1 ARG 44 HA -0.01 -0.05 0.39 -0.75 4.34 3.91 1x8zA1 ARG 44 HB2 0.02 0.10 0.16 -0.04 1.90 2.14 1x8zA1 ARG 44 HB3 0.04 0.10 0.17 -0.04 1.80 2.07 1x8zA1 ARG 44 HG2 0.03 -0.01 0.02 -0.04 1.67 1.68 1x8zA1 ARG 44 HG3 0.02 -0.05 -0.08 -0.04 1.67 1.53 1x8zA1 ARG 44 HD2 0.00 -0.07 0.05 -0.04 3.22 3.16 1x8zA1 ARG 44 HD3 -0.00 -0.02 0.09 -0.04 3.22 3.24 1x8zA1 ALA 45 H 0.04 0.69 -0.18 -0.55 8.40 8.41 1x8zA1 ALA 45 HA 0.07 -0.03 0.42 -0.75 4.34 4.04 1x8zA1 ALA 45 HB3 0.14 0.02 0.08 -0.04 1.41 1.61 1x8zA1 THR 46 H -0.00 0.70 -0.00 -0.55 8.28 8.43 1x8zA1 THR 46 HA -0.03 -0.03 0.42 -0.75 4.39 4.00 1x8zA1 THR 46 HB -0.03 0.17 0.21 -0.04 4.32 4.63 1x8zA1 THR 46 HG23 -0.03 -0.03 -0.08 -0.04 1.22 1.04 1x8zA1 GLN 47 H -0.05 0.61 -0.19 -0.55 8.47 8.30 1x8zA1 GLN 47 HA -0.06 -0.00 0.43 -0.75 4.36 3.97 1x8zA1 GLN 47 HB2 -0.06 0.19 0.16 -0.04 2.15 2.40 1x8zA1 GLN 47 HB3 -0.05 -0.09 0.02 -0.04 2.02 1.86 1x8zA1 GLN 47 HG2 -0.03 -0.06 0.01 -0.04 2.40 2.27 1x8zA1 GLN 47 HG3 -0.03 0.30 0.04 -0.04 2.39 2.66 1x8zA1 GLN 47 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.81 1x8zA1 GLN 47 HE22 -0.02 0.00 -0.11 -0.04 7.69 7.52 1x8zA1 THR 48 H -0.15 0.59 -0.06 -0.55 8.28 8.11 1x8zA1 THR 48 HA -0.20 -0.05 0.34 -0.75 4.39 3.73 1x8zA1 THR 48 HB -0.83 0.13 0.15 -0.04 4.32 3.73 1x8zA1 THR 48 HG23 -0.54 -0.03 -0.04 -0.04 1.22 0.57 1x8zA1 LEU 49 H -0.22 0.65 -0.16 -0.55 8.37 8.09 1x8zA1 LEU 49 HA -0.16 -0.01 0.43 -0.75 4.35 3.86 1x8zA1 LEU 49 HB2 -0.05 0.01 0.05 -0.04 1.64 1.61 1x8zA1 LEU 49 HB3 -0.06 0.14 0.13 -0.04 1.64 1.81 1x8zA1 LEU 49 HG -0.02 -0.02 -0.15 -0.04 1.64 1.40 1x8zA1 LEU 49 HD13 0.03 -0.02 0.07 -0.04 0.93 0.96 1x8zA1 LEU 49 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 1x8zA1 LYS 50 H -0.09 0.59 -0.09 -0.55 8.42 8.28 1x8zA1 LYS 50 HA -0.05 0.01 0.47 -0.75 4.32 3.99 1x8zA1 LYS 50 HB2 -0.06 0.13 0.20 -0.04 1.87 2.09 1x8zA1 LYS 50 HB3 -0.05 -0.06 0.05 -0.04 1.79 1.69 1x8zA1 LYS 50 HG2 -0.04 -0.05 0.05 -0.04 1.46 1.38 1x8zA1 LYS 50 HG3 -0.04 0.17 0.08 -0.04 1.46 1.63 1x8zA1 LYS 50 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.59 1x8zA1 LYS 50 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.58 1x8zA1 LYS 50 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1x8zA1 LYS 50 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1x8zA1 LYS 51 H -0.11 0.53 -0.22 -0.55 8.42 8.07 1x8zA1 LYS 51 HA -0.09 0.06 0.54 -0.75 4.32 4.08 1x8zA1 LYS 51 HB2 -0.08 0.03 0.05 -0.04 1.87 1.83 1x8zA1 LYS 51 HB3 -0.12 0.09 0.07 -0.04 1.79 1.80 1x8zA1 LYS 51 HG2 -0.11 -0.06 -0.11 -0.04 1.46 1.14 1x8zA1 LYS 51 HG3 -0.11 -0.06 0.09 -0.04 1.46 1.34 1x8zA1 LYS 51 HD2 -0.06 0.05 -0.00 -0.04 1.69 1.64 1x8zA1 LYS 51 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.52 1x8zA1 LYS 51 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.92 1x8zA1 LYS 51 HE3 -0.06 -0.12 -0.00 -0.04 2.99 2.77 1x8zA1 LEU 52 H -0.14 0.63 -0.06 -0.55 8.37 8.26 1x8zA1 LEU 52 HA -0.23 -0.03 0.47 -0.75 4.35 3.81 1x8zA1 LEU 52 HB2 -0.08 0.12 0.19 -0.04 1.64 1.82 1x8zA1 LEU 52 HB3 -0.03 -0.03 -0.04 -0.04 1.64 1.50 1x8zA1 LEU 52 HG -0.13 0.06 0.04 -0.04 1.64 1.56 1x8zA1 LEU 52 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.71 1x8zA1 LEU 52 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 1x8zA1 GLN 53 H -0.07 0.56 -0.12 -0.55 8.47 8.29 1x8zA1 GLN 53 HA -0.03 0.00 0.34 -0.75 4.36 3.91 1x8zA1 GLN 53 HB2 -0.04 0.14 0.13 -0.04 2.15 2.33 1x8zA1 GLN 53 HB3 -0.03 -0.04 0.01 -0.04 2.02 1.92 1x8zA1 GLN 53 HG2 -0.03 0.19 0.13 -0.04 2.40 2.65 1x8zA1 GLN 53 HG3 -0.02 -0.03 0.02 -0.04 2.39 2.32 1x8zA1 GLN 53 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1x8zA1 GLN 53 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 1x8zA1 SER 54 H -0.07 0.36 -0.37 -0.55 8.46 7.83 1x8zA1 SER 54 HA -0.05 0.02 0.41 -0.75 4.49 4.12 1x8zA1 SER 54 HB2 -0.06 0.09 0.15 -0.04 3.95 4.09 1x8zA1 SER 54 HB3 -0.08 0.11 0.23 -0.04 3.93 4.15 1x8zA1 ILE 55 H -0.14 0.60 0.01 -0.55 8.25 8.17 1x8zA1 ILE 55 HA -0.10 0.00 0.33 -0.75 4.18 3.66 1x8zA1 ILE 55 HB -0.41 0.12 0.10 -0.04 1.89 1.65 1x8zA1 ILE 55 HG12 -0.17 -0.07 0.07 -0.04 1.49 1.27 1x8zA1 ILE 55 HG13 -0.20 0.35 0.19 -0.04 1.21 1.51 1x8zA1 ILE 55 HG23 -0.31 -0.03 -0.11 -0.04 0.93 0.44 1x8zA1 ILE 55 HD13 -0.43 -0.06 0.00 -0.04 0.88 0.36 1x8zA1 ILE 56 H -0.10 0.42 -0.49 -0.55 8.25 7.54 1x8zA1 ILE 56 HA 0.01 -0.03 0.42 -0.75 4.18 3.83 1x8zA1 ILE 56 HB -0.02 0.16 0.11 -0.04 1.89 2.10 1x8zA1 ILE 56 HG12 0.09 -0.09 -0.04 -0.04 1.49 1.41 1x8zA1 ILE 56 HG13 -0.06 0.08 -0.04 -0.04 1.21 1.14 1x8zA1 ILE 56 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.78 1x8zA1 ILE 56 HD13 0.06 -0.04 -0.25 -0.04 0.88 0.61 1x8zA1 ASP 57 H -0.03 0.56 0.04 -0.55 8.40 8.42 1x8zA1 ASP 57 HA -0.01 0.00 0.46 -0.75 4.63 4.33 1x8zA1 ASP 57 HB2 -0.03 0.07 0.20 -0.04 2.71 2.92 1x8zA1 ASP 57 HB3 -0.01 -0.07 0.05 -0.04 2.70 2.62 1x8zA1 GLY 58 H -0.02 0.45 -0.27 -0.55 8.43 8.04 1x8zA1 GLY 58 HA2 -0.01 0.03 0.51 -0.51 4.01 4.03 1x8zA1 GLY 58 HA3 -0.01 -0.03 0.30 -0.51 4.01 3.75 1x8zA1 GLY 59 H -0.00 0.27 -0.65 -0.55 8.43 7.50 1x8zA1 GLY 59 HA2 0.01 -0.01 0.37 -0.51 4.01 3.88 1x8zA1 GLY 59 HA3 0.01 0.08 0.57 -0.51 4.01 4.16 1x8zA1 VAL 60 H 0.03 0.33 0.22 -0.55 8.24 8.26 1x8zA1 VAL 60 HA 0.04 0.11 0.54 -0.75 4.13 4.06 1x8zA1 VAL 60 HB 0.10 -0.13 0.09 -0.04 2.12 2.14 1x8zA1 VAL 60 HG13 0.07 0.05 -0.22 -0.04 0.97 0.82 1x8zA1 VAL 60 HG23 0.12 -0.01 -0.17 -0.04 0.95 0.86 1x8zA1 ASP 61 H 0.03 0.12 0.15 -0.55 8.40 8.16 1x8zA1 ASP 61 HA 0.02 0.18 0.45 -0.75 4.63 4.52 1x8zA1 ASP 61 HB2 0.01 0.01 0.13 -0.04 2.71 2.83 1x8zA1 ASP 61 HB3 0.01 0.10 0.17 -0.04 2.70 2.94 1x8zA1 PRO 62 HA 0.01 0.11 0.42 -0.51 4.44 4.47 1x8zA1 PRO 62 HB2 0.00 -0.02 0.10 -0.04 2.28 2.32 1x8zA1 PRO 62 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 1x8zA1 PRO 62 HG2 0.01 0.06 0.12 -0.04 2.03 2.17 1x8zA1 PRO 62 HG3 0.01 0.10 0.15 -0.04 2.03 2.24 1x8zA1 PRO 62 HD2 0.01 0.07 0.24 -0.04 3.68 3.95 1x8zA1 PRO 62 HD3 0.01 0.19 0.26 -0.04 3.65 4.07 1x8zA1 ARG 63 H -0.00 0.06 -0.32 -0.55 8.46 7.64 1x8zA1 ARG 63 HA -0.01 0.11 0.44 -0.75 4.34 4.12 1x8zA1 ARG 63 HB2 -0.01 0.03 0.09 -0.04 1.90 1.97 1x8zA1 ARG 63 HB3 -0.01 -0.07 0.10 -0.04 1.80 1.78 1x8zA1 ARG 63 HG2 -0.04 -0.00 -0.20 -0.04 1.67 1.38 1x8zA1 ARG 63 HG3 -0.03 0.03 -0.00 -0.04 1.67 1.63 1x8zA1 ARG 63 HD2 -0.02 0.02 0.02 -0.04 3.22 3.20 1x8zA1 ARG 63 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.16 1x8zA1 SER 64 H -0.01 0.15 -0.03 -0.55 8.46 8.02 1x8zA1 SER 64 HA -0.16 0.09 0.51 -0.75 4.49 4.18 1x8zA1 SER 64 HB2 0.05 0.02 0.12 -0.04 3.95 4.10 1x8zA1 SER 64 HB3 0.03 0.02 0.00 -0.04 3.93 3.94 1x8zA1 LYS 65 H 0.04 0.54 -0.18 -0.55 8.42 8.26 1x8zA1 LYS 65 HA 0.16 -0.01 0.28 -0.75 4.32 4.00 1x8zA1 LYS 65 HB2 0.06 0.08 -0.06 -0.04 1.87 1.90 1x8zA1 LYS 65 HB3 0.04 0.10 -0.02 -0.04 1.79 1.86 1x8zA1 LYS 65 HG2 0.05 -0.04 -0.03 -0.04 1.46 1.39 1x8zA1 LYS 65 HG3 0.06 0.01 0.05 -0.04 1.46 1.54 1x8zA1 LYS 65 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 1x8zA1 LYS 65 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1x8zA1 LYS 65 HE2 0.03 -0.02 0.08 -0.04 2.99 3.04 1x8zA1 LYS 65 HE3 0.02 -0.02 0.04 -0.04 2.99 2.99 1x8zA1 LEU 66 H 0.00 0.31 -0.61 -0.55 8.37 7.52 1x8zA1 LEU 66 HA 0.02 0.04 0.52 -0.75 4.35 4.18 1x8zA1 LEU 66 HB2 -0.00 0.11 0.14 -0.04 1.64 1.85 1x8zA1 LEU 66 HB3 -0.02 0.09 0.14 -0.04 1.64 1.81 1x8zA1 LEU 66 HG 0.01 -0.03 0.05 -0.04 1.64 1.63 1x8zA1 LEU 66 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 1x8zA1 LEU 66 HD23 -0.00 -0.01 -0.16 -0.04 0.89 0.67 1x8zA1 ALA 67 H -0.07 0.37 0.09 -0.55 8.40 8.25 1x8zA1 ALA 67 HA -0.05 0.04 0.51 -0.75 4.34 4.08 1x8zA1 ALA 67 HB3 -0.21 0.06 0.25 -0.04 1.41 1.47 1x8zA1 TYR 68 H -0.10 0.75 -0.03 -0.55 8.29 8.37 1x8zA1 TYR 68 HA 0.03 -0.00 0.40 -0.75 4.56 4.23 1x8zA1 TYR 68 HB2 0.01 0.06 0.01 -0.04 3.06 3.10 1x8zA1 TYR 68 HB3 0.01 -0.01 -0.06 -0.04 2.98 2.87 1x8zA1 TYR 68 HD2 0.01 -0.01 -0.12 -0.04 7.15 7.00 1x8zA1 TYR 68 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 1x8zA1 ARG 69 H 0.11 0.62 -0.17 -0.55 8.46 8.46 1x8zA1 ARG 69 HA 0.08 -0.05 0.40 -0.75 4.34 4.02 1x8zA1 ARG 69 HB2 0.05 0.15 0.23 -0.04 1.90 2.29 1x8zA1 ARG 69 HB3 0.04 -0.08 0.03 -0.04 1.80 1.75 1x8zA1 ARG 69 HG2 0.04 -0.09 0.07 -0.04 1.67 1.65 1x8zA1 ARG 69 HG3 0.06 0.15 0.15 -0.04 1.67 2.00 1x8zA1 ARG 69 HD2 0.03 0.02 -0.03 -0.04 3.22 3.19 1x8zA1 ARG 69 HD3 0.03 -0.05 0.01 -0.04 3.22 3.17 1x8zA1 SER 70 H 0.05 0.51 -0.48 -0.55 8.46 8.00 1x8zA1 SER 70 HA 0.03 -0.03 0.44 -0.75 4.49 4.17 1x8zA1 SER 70 HB2 0.02 0.36 0.32 -0.04 3.95 4.60 1x8zA1 SER 70 HB3 0.02 -0.07 0.04 -0.04 3.93 3.88 1x8zA1 CYS 71 H 0.10 0.48 0.04 -0.55 8.50 8.57 1x8zA1 CYS 71 HA 0.11 -0.05 0.39 -0.75 4.58 4.28 1x8zA1 CYS 71 HB2 0.22 0.14 0.21 -0.04 2.97 3.50 1x8zA1 CYS 71 HB3 0.27 -0.08 -0.00 -0.04 2.97 3.12 1x8zA1 VAL 72 H 0.12 0.68 -0.20 -0.55 8.24 8.29 1x8zA1 VAL 72 HA 0.12 -0.05 0.38 -0.75 4.13 3.82 1x8zA1 VAL 72 HB 0.06 0.22 0.17 -0.04 2.12 2.53 1x8zA1 VAL 72 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 1x8zA1 VAL 72 HG23 0.04 0.02 -0.07 -0.04 0.95 0.90 1x8zA1 ASP 73 H 0.06 0.58 -0.10 -0.55 8.40 8.39 1x8zA1 ASP 73 HA 0.04 -0.03 0.42 -0.75 4.63 4.30 1x8zA1 ASP 73 HB2 0.03 0.17 0.20 -0.04 2.71 3.07 1x8zA1 ASP 73 HB3 0.02 -0.08 0.02 -0.04 2.70 2.62 1x8zA1 GLU 74 H 0.04 0.58 -0.09 -0.55 8.60 8.58 1x8zA1 GLU 74 HA -0.03 -0.02 0.43 -0.75 4.29 3.92 1x8zA1 GLU 74 HB2 -0.00 0.11 0.12 -0.04 2.09 2.28 1x8zA1 GLU 74 HB3 -0.14 0.02 0.05 -0.04 1.99 1.89 1x8zA1 GLU 74 HG2 -0.06 -0.04 -0.01 -0.04 2.34 2.19 1x8zA1 GLU 74 HG3 -0.10 -0.10 0.11 -0.04 2.34 2.22 1x8zA1 TYR 75 H 0.14 0.82 -0.03 -0.55 8.29 8.67 1x8zA1 TYR 75 HA 0.01 -0.04 0.43 -0.75 4.56 4.20 1x8zA1 TYR 75 HB2 0.01 0.18 0.13 -0.04 3.06 3.35 1x8zA1 TYR 75 HB3 0.01 -0.05 -0.05 -0.04 2.98 2.85 1x8zA1 TYR 75 HD2 0.02 0.03 -0.02 -0.04 7.15 7.14 1x8zA1 TYR 75 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.81 1x8zA1 GLU 76 H 0.10 0.71 -0.04 -0.55 8.60 8.82 1x8zA1 GLU 76 HA 0.06 -0.02 0.44 -0.75 4.29 4.01 1x8zA1 GLU 76 HB2 0.04 0.12 0.16 -0.04 2.09 2.37 1x8zA1 GLU 76 HB3 0.03 -0.06 0.05 -0.04 1.99 1.97 1x8zA1 GLU 76 HG2 0.04 -0.07 0.05 -0.04 2.34 2.32 1x8zA1 GLU 76 HG3 0.06 0.25 0.10 -0.04 2.34 2.72 1x8zA1 SER 77 H 0.02 0.50 -0.28 -0.55 8.46 8.15 1x8zA1 SER 77 HA 0.01 -0.00 0.46 -0.75 4.49 4.20 1x8zA1 SER 77 HB2 -0.02 0.25 0.22 -0.04 3.95 4.36 1x8zA1 SER 77 HB3 -0.01 -0.08 -0.01 -0.04 3.93 3.79 1x8zA1 ALA 78 H -0.03 0.58 0.05 -0.55 8.40 8.45 1x8zA1 ALA 78 HA -0.02 -0.05 0.40 -0.75 4.34 3.92 1x8zA1 ALA 78 HB3 -0.09 0.02 0.14 -0.04 1.41 1.44 1x8zA1 ILE 79 H 0.07 0.82 -0.11 -0.55 8.25 8.48 1x8zA1 ILE 79 HA 0.05 -0.03 0.34 -0.75 4.18 3.79 1x8zA1 ILE 79 HB 0.05 0.16 0.17 -0.04 1.89 2.22 1x8zA1 ILE 79 HG12 0.03 -0.02 -0.01 -0.04 1.49 1.45 1x8zA1 ILE 79 HG13 0.05 -0.05 0.02 -0.04 1.21 1.19 1x8zA1 ILE 79 HG23 0.01 -0.01 -0.20 -0.04 0.93 0.69 1x8zA1 ILE 79 HD13 0.11 0.01 -0.16 -0.04 0.88 0.80 1x8zA1 GLY 80 H 0.03 0.51 -0.11 -0.55 8.43 8.31 1x8zA1 GLY 80 HA2 0.01 -0.04 0.40 -0.51 4.01 3.88 1x8zA1 GLY 80 HA3 0.02 0.08 0.35 -0.51 4.01 3.94 1x8zA1 ASN 81 H 0.02 0.78 -0.06 -0.55 8.53 8.72 1x8zA1 ASN 81 HA 0.03 -0.04 0.46 -0.75 4.76 4.46 1x8zA1 ASN 81 HB2 0.01 0.12 0.16 -0.04 2.88 3.14 1x8zA1 ASN 81 HB3 0.03 0.07 0.01 -0.04 2.79 2.85 1x8zA1 ASN 81 HD21 0.00 -0.04 -0.10 -0.04 7.03 6.85 1x8zA1 ASN 81 HD22 -0.01 0.01 -0.28 -0.04 7.74 7.42 1x8zA1 LEU 82 H 0.03 0.75 -0.06 -0.55 8.37 8.54 1x8zA1 LEU 82 HA 0.06 -0.04 0.38 -0.75 4.35 3.99 1x8zA1 LEU 82 HB2 0.04 0.21 0.20 -0.04 1.64 2.04 1x8zA1 LEU 82 HB3 0.04 -0.04 -0.01 -0.04 1.64 1.59 1x8zA1 LEU 82 HG 0.05 -0.04 -0.01 -0.04 1.64 1.60 1x8zA1 LEU 82 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.90 1x8zA1 LEU 82 HD23 0.05 0.01 -0.11 -0.04 0.89 0.80 1x8zA1 GLU 83 H 0.03 0.63 -0.12 -0.55 8.60 8.59 1x8zA1 GLU 83 HA 0.04 -0.01 0.42 -0.75 4.29 3.99 1x8zA1 GLU 83 HB2 0.01 0.16 0.20 -0.04 2.09 2.43 1x8zA1 GLU 83 HB3 0.01 -0.07 0.03 -0.04 1.99 1.93 1x8zA1 GLU 83 HG2 -0.03 -0.06 0.03 -0.04 2.34 2.23 1x8zA1 GLU 83 HG3 0.00 0.25 0.05 -0.04 2.34 2.60 1x8zA1 GLU 84 H 0.03 0.61 -0.06 -0.55 8.60 8.64 1x8zA1 GLU 84 HA -0.05 -0.01 0.42 -0.75 4.29 3.89 1x8zA1 GLU 84 HB2 0.03 0.17 0.23 -0.04 2.09 2.48 1x8zA1 GLU 84 HB3 0.04 -0.04 -0.00 -0.04 1.99 1.94 1x8zA1 GLU 84 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 1x8zA1 GLU 84 HG3 -0.04 -0.04 0.06 -0.04 2.34 2.28 1x8zA1 ALA 85 H 0.08 0.69 -0.12 -0.55 8.40 8.51 1x8zA1 ALA 85 HA 0.20 -0.05 0.37 -0.75 4.34 4.11 1x8zA1 ALA 85 HB3 0.10 0.03 0.09 -0.04 1.41 1.59 1x8zA1 PHE 86 H 0.20 0.56 -0.29 -0.55 8.34 8.26 1x8zA1 PHE 86 HA 0.01 -0.03 0.42 -0.75 4.62 4.26 1x8zA1 PHE 86 HB2 0.00 0.08 0.14 -0.04 3.15 3.33 1x8zA1 PHE 86 HB3 -0.01 0.13 0.14 -0.04 3.06 3.28 1x8zA1 PHE 86 HD2 -0.00 0.00 -0.08 -0.04 7.28 7.16 1x8zA1 PHE 86 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.36 1x8zA1 PHE 86 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 1x8zA1 GLU 87 H 0.06 0.48 -0.06 -0.55 8.60 8.54 1x8zA1 GLU 87 HA -0.01 -0.00 0.40 -0.75 4.29 3.92 1x8zA1 GLU 87 HB2 -0.26 0.11 0.18 -0.04 2.09 2.08 1x8zA1 GLU 87 HB3 -0.11 -0.06 0.06 -0.04 1.99 1.84 1x8zA1 GLU 87 HG2 0.04 -0.03 0.06 -0.04 2.34 2.37 1x8zA1 GLU 87 HG3 -0.03 0.08 0.08 -0.04 2.34 2.43 1x8zA1 HIS 88 H -0.18 0.62 -0.12 -0.55 8.41 8.18 1x8zA1 HIS 88 HA -0.03 -0.02 0.39 -0.75 4.63 4.22 1x8zA1 HIS 88 HB2 -0.01 0.15 0.10 -0.04 3.26 3.45 1x8zA1 HIS 88 HB3 -0.02 0.02 0.02 -0.04 3.20 3.17 1x8zA1 HIS 88 HD2 0.01 0.02 -0.35 -0.04 6.97 6.61 1x8zA1 HIS 88 HE1 0.00 0.01 -0.01 -0.04 7.75 7.70 1x8zA1 LEU 89 H -0.02 0.73 -0.06 -0.55 8.37 8.47 1x8zA1 LEU 89 HA -0.05 -0.05 0.28 -0.75 4.35 3.78 1x8zA1 LEU 89 HB2 -0.09 0.01 0.07 -0.04 1.64 1.58 1x8zA1 LEU 89 HB3 -0.35 0.14 0.13 -0.04 1.64 1.53 1x8zA1 LEU 89 HG -0.18 0.01 -0.23 -0.04 1.64 1.20 1x8zA1 LEU 89 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.82 1x8zA1 LEU 89 HD23 -0.18 0.01 -0.14 -0.04 0.89 0.54 1x8zA1 ALA 90 H -0.22 0.56 -0.29 -0.55 8.40 7.90 1x8zA1 ALA 90 HA -0.16 -0.03 0.41 -0.75 4.34 3.81 1x8zA1 ALA 90 HB3 -0.15 0.04 0.13 -0.04 1.41 1.39 1x8zA1 SER 91 H -0.04 0.48 -0.04 -0.55 8.46 8.31 1x8zA1 SER 91 HA -0.02 0.07 0.54 -0.75 4.49 4.32 1x8zA1 SER 91 HB2 0.04 0.03 0.16 -0.04 3.95 4.14 1x8zA1 SER 91 HB3 0.04 -0.08 0.08 -0.04 3.93 3.92 1x8zA1 GLY 92 H -0.03 0.39 -0.74 -0.55 8.43 7.50 1x8zA1 GLY 92 HA2 -0.03 0.02 0.30 -0.51 4.01 3.80 1x8zA1 GLY 92 HA3 -0.02 0.06 0.49 -0.51 4.01 4.03 1x8zA1 ASP 93 H 0.02 0.56 -0.23 -0.55 8.40 8.21 1x8zA1 ASP 93 HA -0.02 0.14 0.65 -0.75 4.63 4.65 1x8zA1 ASP 93 HB2 0.05 0.14 -0.01 -0.04 2.71 2.85 1x8zA1 ASP 93 HB3 0.10 -0.02 0.16 -0.04 2.70 2.90 1x8zA1 GLY 94 H -0.02 0.49 -0.03 -0.55 8.43 8.32 1x8zA1 GLY 94 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.76 1x8zA1 GLY 94 HA3 -0.02 0.36 0.31 -0.51 4.01 4.14 1x8zA1 MET 95 H -0.05 0.08 -0.27 -0.55 8.47 7.68 1x8zA1 MET 95 HA -0.05 0.13 0.41 -0.75 4.52 4.26 1x8zA1 MET 95 HB2 -0.05 0.04 0.10 -0.04 2.15 2.21 1x8zA1 MET 95 HB3 -0.08 -0.10 0.09 -0.04 2.03 1.90 1x8zA1 MET 95 HG2 -0.04 0.01 0.00 -0.04 2.63 2.55 1x8zA1 MET 95 HG3 -0.06 -0.01 -0.09 -0.04 2.56 2.36 1x8zA1 MET 95 HE3 -0.03 -0.00 0.01 -0.04 2.10 2.04 1x8zA1 GLY 96 H -0.19 0.08 -0.11 -0.55 8.43 7.67 1x8zA1 GLY 96 HA2 -0.32 0.02 0.34 -0.51 4.01 3.54 1x8zA1 GLY 96 HA3 -0.86 0.06 0.29 -0.51 4.01 2.99 1x8zA1 MET 97 H -0.11 0.67 -0.24 -0.55 8.47 8.24 1x8zA1 MET 97 HA 0.10 -0.05 0.37 -0.75 4.52 4.18 1x8zA1 MET 97 HB2 0.04 0.01 -0.04 -0.04 2.15 2.11 1x8zA1 MET 97 HB3 -0.01 0.11 0.06 -0.04 2.03 2.15 1x8zA1 MET 97 HG2 0.03 -0.03 -0.23 -0.04 2.63 2.36 1x8zA1 MET 97 HG3 0.05 0.01 0.01 -0.04 2.56 2.59 1x8zA1 MET 97 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.02 1x8zA1 ASN 98 H -0.04 0.63 -0.20 -0.55 8.53 8.37 1x8zA1 ASN 98 HA -0.00 -0.04 0.36 -0.75 4.76 4.33 1x8zA1 ASN 98 HB2 -0.02 0.12 0.14 -0.04 2.88 3.07 1x8zA1 ASN 98 HB3 -0.03 0.09 0.19 -0.04 2.79 2.99 1x8zA1 ASN 98 HD21 -0.01 -0.06 0.01 -0.04 7.03 6.94 1x8zA1 ASN 98 HD22 -0.01 0.15 0.08 -0.04 7.74 7.92 1x8zA1 MET 99 H -0.05 0.50 -0.14 -0.55 8.47 8.24 1x8zA1 MET 99 HA -0.01 -0.01 0.36 -0.75 4.52 4.10 1x8zA1 MET 99 HB2 -0.05 0.12 0.20 -0.04 2.15 2.39 1x8zA1 MET 99 HB3 -0.01 -0.06 0.02 -0.04 2.03 1.94 1x8zA1 MET 99 HG2 -0.03 -0.03 0.02 -0.04 2.63 2.54 1x8zA1 MET 99 HG3 -0.05 0.13 0.02 -0.04 2.56 2.62 1x8zA1 MET 99 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.03 1x8zA1 LYS 100 H 0.02 0.53 -0.03 -0.55 8.42 8.38 1x8zA1 LYS 100 HA 0.04 -0.05 0.36 -0.75 4.32 3.91 1x8zA1 LYS 100 HB2 0.12 0.15 0.16 -0.04 1.87 2.26 1x8zA1 LYS 100 HB3 0.08 0.02 0.00 -0.04 1.79 1.86 1x8zA1 LYS 100 HG2 0.14 -0.10 -0.02 -0.04 1.46 1.44 1x8zA1 LYS 100 HG3 0.07 -0.06 0.15 -0.04 1.46 1.58 1x8zA1 LYS 100 HD2 0.06 -0.06 -0.01 -0.04 1.69 1.64 1x8zA1 LYS 100 HD3 0.17 0.05 -0.00 -0.04 1.68 1.86 1x8zA1 LYS 100 HE2 0.10 -0.02 0.01 -0.04 2.99 3.04 1x8zA1 LYS 100 HE3 0.06 -0.02 0.02 -0.04 2.99 3.00 1x8zA1 VAL 101 H 0.03 0.74 -0.04 -0.55 8.24 8.42 1x8zA1 VAL 101 HA 0.03 -0.04 0.38 -0.75 4.13 3.75 1x8zA1 VAL 101 HB 0.02 0.13 0.08 -0.04 2.12 2.31 1x8zA1 VAL 101 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.85 1x8zA1 VAL 101 HG23 0.04 -0.00 -0.01 -0.04 0.95 0.94 1x8zA1 SER 102 H 0.01 0.66 -0.14 -0.55 8.46 8.44 1x8zA1 SER 102 HA -0.00 -0.03 0.39 -0.75 4.49 4.10 1x8zA1 SER 102 HB2 -0.00 0.17 0.21 -0.04 3.95 4.28 1x8zA1 SER 102 HB3 -0.00 -0.10 0.04 -0.04 3.93 3.83 1x8zA1 ALA 103 H 0.00 0.52 -0.10 -0.55 8.40 8.27 1x8zA1 ALA 103 HA -0.01 -0.03 0.39 -0.75 4.34 3.94 1x8zA1 ALA 103 HB3 0.00 0.06 0.12 -0.04 1.41 1.56 1x8zA1 ALA 104 H 0.00 0.51 -0.12 -0.55 8.40 8.25 1x8zA1 ALA 104 HA -0.04 -0.05 0.44 -0.75 4.34 3.93 1x8zA1 ALA 104 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 1x8zA1 LEU 105 H -0.01 0.71 -0.08 -0.55 8.37 8.45 1x8zA1 LEU 105 HA -0.02 -0.04 0.34 -0.75 4.35 3.89 1x8zA1 LEU 105 HB2 -0.00 0.06 0.11 -0.04 1.64 1.77 1x8zA1 LEU 105 HB3 -0.01 0.13 0.17 -0.04 1.64 1.89 1x8zA1 LEU 105 HG -0.00 -0.03 0.08 -0.04 1.64 1.65 1x8zA1 LEU 105 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 1x8zA1 LEU 105 HD23 -0.01 -0.03 -0.17 -0.04 0.89 0.63 1x8zA1 ASP 106 H -0.02 0.65 -0.11 -0.55 8.40 8.37 1x8zA1 ASP 106 HA -0.03 -0.03 0.39 -0.75 4.63 4.21 1x8zA1 ASP 106 HB2 -0.03 0.21 0.21 -0.04 2.71 3.06 1x8zA1 ASP 106 HB3 -0.03 -0.08 0.02 -0.04 2.70 2.57 1x8zA1 GLY 107 H -0.06 0.57 -0.08 -0.55 8.43 8.31 1x8zA1 GLY 107 HA2 -0.10 -0.07 0.33 -0.51 4.01 3.66 1x8zA1 GLY 107 HA3 -0.15 0.07 0.34 -0.51 4.01 3.76 1x8zA1 ALA 108 H -0.14 0.68 -0.09 -0.55 8.40 8.31 1x8zA1 ALA 108 HA -0.30 -0.08 0.38 -0.75 4.34 3.59 1x8zA1 ALA 108 HB3 -0.03 0.05 0.13 -0.04 1.41 1.51 1x8zA1 ASP 109 H -0.05 0.73 0.02 -0.55 8.40 8.55 1x8zA1 ASP 109 HA -0.01 -0.07 0.39 -0.75 4.63 4.18 1x8zA1 ASP 109 HB2 -0.02 0.02 0.13 -0.04 2.71 2.81 1x8zA1 ASP 109 HB3 -0.02 0.11 0.24 -0.04 2.70 2.98 1x8zA1 THR 110 H -0.05 0.91 -0.07 -0.55 8.28 8.52 1x8zA1 THR 110 HA -0.02 -0.05 0.44 -0.75 4.39 4.00 1x8zA1 THR 110 HB -0.05 0.13 0.10 -0.04 4.32 4.45 1x8zA1 THR 110 HG23 -0.02 -0.03 -0.07 -0.04 1.22 1.06 1x8zA1 CYS 111 H -0.07 0.67 -0.01 -0.55 8.50 8.54 1x8zA1 CYS 111 HA 0.03 -0.04 0.39 -0.75 4.58 4.21 1x8zA1 CYS 111 HB2 0.03 -0.03 0.14 -0.04 2.97 3.07 1x8zA1 CYS 111 HB3 0.05 0.20 0.17 -0.04 2.97 3.35 1x8zA1 LEU 112 H 0.02 0.47 -0.27 -0.55 8.37 8.04 1x8zA1 LEU 112 HA 0.04 -0.04 0.31 -0.75 4.35 3.91 1x8zA1 LEU 112 HB2 0.01 0.36 0.22 -0.04 1.64 2.19 1x8zA1 LEU 112 HB3 0.02 -0.08 -0.03 -0.04 1.64 1.51 1x8zA1 LEU 112 HG 0.04 0.09 -0.03 -0.04 1.64 1.70 1x8zA1 LEU 112 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1x8zA1 LEU 112 HD23 0.04 -0.00 0.01 -0.04 0.89 0.90 1x8zA1 ASP 113 H 0.00 0.48 -0.05 -0.55 8.40 8.28 1x8zA1 ASP 113 HA -0.00 -0.02 0.48 -0.75 4.63 4.33 1x8zA1 ASP 113 HB2 -0.01 0.11 0.25 -0.04 2.71 3.02 1x8zA1 ASP 113 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.65 1x8zA1 ASP 114 H -0.00 0.68 0.06 -0.55 8.40 8.59 1x8zA1 ASP 114 HA -0.02 -0.05 0.31 -0.75 4.63 4.12 1x8zA1 ASP 114 HB2 0.01 0.10 0.06 -0.04 2.71 2.83 1x8zA1 ASP 114 HB3 -0.01 -0.04 0.18 -0.04 2.70 2.79 1x8zA1 VAL 115 H -0.01 0.28 -1.21 -0.55 8.24 6.75 1x8zA1 VAL 115 HA -0.09 0.10 1.02 -0.75 4.13 4.40 1x8zA1 VAL 115 HB 0.02 0.31 -0.06 -0.04 2.12 2.35 1x8zA1 VAL 115 HG13 0.03 0.00 -0.16 -0.04 0.97 0.80 1x8zA1 VAL 115 HG23 -0.10 -0.05 -0.02 -0.04 0.95 0.73 1x8zA1 LYS 116 H -0.01 0.56 0.26 -0.55 8.42 8.68 1x8zA1 LYS 116 HA -0.01 0.04 0.49 -0.75 4.32 4.09 1x8zA1 LYS 116 HB2 -0.00 -0.05 0.04 -0.04 1.87 1.82 1x8zA1 LYS 116 HB3 -0.00 0.03 0.14 -0.04 1.79 1.91 1x8zA1 LYS 116 HG2 -0.01 0.44 0.37 -0.04 1.46 2.22 1x8zA1 LYS 116 HG3 -0.01 -0.08 0.06 -0.04 1.46 1.39 1x8zA1 LYS 116 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.61 1x8zA1 LYS 116 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 1x8zA1 LYS 116 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 1x8zA1 LYS 116 HE3 -0.01 -0.03 0.07 -0.04 2.99 2.99 1x8zA1 ARG 117 H -0.02 0.19 -0.06 -0.55 8.46 8.01 1x8zA1 ARG 117 HA -0.02 0.08 0.31 -0.75 4.34 3.96 1x8zA1 ARG 117 HB2 -0.03 0.02 -0.04 -0.04 1.90 1.81 1x8zA1 ARG 117 HB3 -0.02 -0.03 0.10 -0.04 1.80 1.80 1x8zA1 ARG 117 HG2 -0.02 0.03 0.04 -0.04 1.67 1.68 1x8zA1 ARG 117 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.61 1x8zA1 ARG 117 HD2 -0.01 0.04 -0.06 -0.04 3.22 3.15 1x8zA1 ARG 117 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1x8zA1 LEU 118 H -0.04 0.26 -0.90 -0.55 8.37 7.14 1x8zA1 LEU 118 HA -0.05 -0.02 0.53 -0.75 4.35 4.05 1x8zA1 LEU 118 HB2 -0.07 0.24 0.02 -0.04 1.64 1.78 1x8zA1 LEU 118 HB3 -0.07 -0.02 0.04 -0.04 1.64 1.55 1x8zA1 LEU 118 HG -0.14 0.06 0.02 -0.04 1.64 1.53 1x8zA1 LEU 118 HD13 -0.36 -0.01 0.12 -0.04 0.93 0.64 1x8zA1 LEU 118 HD23 -0.11 -0.02 -0.02 -0.04 0.89 0.70 1x8zA1 ARG 119 H -0.02 0.06 0.19 -0.55 8.46 8.13 1x8zA1 ARG 119 HA -0.01 0.13 0.42 -0.75 4.34 4.12 1x8zA1 ARG 119 HB2 -0.00 -0.05 0.07 -0.04 1.90 1.87 1x8zA1 ARG 119 HB3 -0.00 0.00 0.12 -0.04 1.80 1.87 1x8zA1 ARG 119 HG2 -0.01 0.08 0.09 -0.04 1.67 1.79 1x8zA1 ARG 119 HG3 -0.01 -0.05 0.10 -0.04 1.67 1.67 1x8zA1 ARG 119 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.20 1x8zA1 ARG 119 HD3 -0.00 -0.02 0.04 -0.04 3.22 3.19 1x8zA1 SER 120 H -0.01 0.13 -0.19 -0.55 8.46 7.85 1x8zA1 SER 120 HA 0.01 0.15 0.62 -0.75 4.49 4.52 1x8zA1 SER 120 HB2 0.01 0.09 -0.14 -0.04 3.95 3.88 1x8zA1 SER 120 HB3 0.02 -0.08 -0.03 -0.04 3.93 3.80 1x8zA1 VAL 121 H 0.03 0.25 0.15 -0.55 8.24 8.12 1x8zA1 VAL 121 HA 0.11 0.17 0.86 -0.75 4.13 4.51 1x8zA1 VAL 121 HB 0.06 -0.07 -0.21 -0.04 2.12 1.85 1x8zA1 VAL 121 HG13 0.07 -0.00 0.02 -0.04 0.97 1.01 1x8zA1 VAL 121 HG23 0.01 0.04 -0.25 -0.04 0.95 0.71 1x8zA1 ASP 122 H 0.25 0.20 0.11 -0.55 8.40 8.41 1x8zA1 ASP 122 HA 0.05 0.13 0.66 -0.75 4.63 4.72 1x8zA1 ASP 122 HB2 0.01 0.12 0.11 -0.04 2.71 2.91 1x8zA1 ASP 122 HB3 0.02 -0.00 0.20 -0.04 2.70 2.87 1x8zA1 SER 123 H 0.03 0.28 0.22 -0.55 8.46 8.44 1x8zA1 SER 123 HA 0.03 0.08 0.32 -0.75 4.49 4.16 1x8zA1 SER 123 HB2 0.01 0.02 0.04 -0.04 3.95 3.99 1x8zA1 SER 123 HB3 0.02 0.10 0.16 -0.04 3.93 4.17 1x8zA1 SER 124 H 0.00 0.10 -0.26 -0.55 8.46 7.75 1x8zA1 SER 124 HA -0.00 0.06 0.39 -0.75 4.49 4.18 1x8zA1 SER 124 HB2 -0.02 0.03 0.07 -0.04 3.95 3.99 1x8zA1 SER 124 HB3 -0.03 -0.03 0.02 -0.04 3.93 3.85 1x8zA1 VAL 125 H 0.01 0.28 -0.20 -0.55 8.24 7.78 1x8zA1 VAL 125 HA -0.01 0.05 0.44 -0.75 4.13 3.85 1x8zA1 VAL 125 HB 0.11 0.10 0.09 -0.04 2.12 2.37 1x8zA1 VAL 125 HG13 0.14 0.01 -0.13 -0.04 0.97 0.95 1x8zA1 VAL 125 HG23 -0.06 -0.01 -0.00 -0.04 0.95 0.83 1x8zA1 VAL 126 H 0.05 0.27 -0.21 -0.55 8.24 7.81 1x8zA1 VAL 126 HA 0.06 0.10 0.43 -0.75 4.13 3.96 1x8zA1 VAL 126 HB 0.03 0.02 0.11 -0.04 2.12 2.24 1x8zA1 VAL 126 HG13 0.03 0.01 -0.07 -0.04 0.97 0.89 1x8zA1 VAL 126 HG23 0.06 0.05 -0.13 -0.04 0.95 0.89 1x8zA1 ASN 127 H 0.03 0.69 0.05 -0.55 8.53 8.75 1x8zA1 ASN 127 HA 0.02 0.02 0.37 -0.75 4.76 4.42 1x8zA1 ASN 127 HB2 0.01 0.04 0.12 -0.04 2.88 3.00 1x8zA1 ASN 127 HB3 0.01 -0.02 0.02 -0.04 2.79 2.76 1x8zA1 ASN 127 HD21 0.01 -0.09 -0.12 -0.04 7.03 6.79 1x8zA1 ASN 127 HD22 0.01 -0.04 -0.16 -0.04 7.74 7.51 1x8zA1 ASN 128 H 0.02 0.56 -0.11 -0.55 8.53 8.45 1x8zA1 ASN 128 HA 0.03 -0.03 0.38 -0.75 4.76 4.38 1x8zA1 ASN 128 HB2 -0.01 0.16 0.18 -0.04 2.88 3.17 1x8zA1 ASN 128 HB3 0.00 -0.01 -0.02 -0.04 2.79 2.72 1x8zA1 ASN 128 HD21 -0.04 -0.05 -0.02 -0.04 7.03 6.88 1x8zA1 ASN 128 HD22 -0.07 -0.04 -0.05 -0.04 7.74 7.54 1x8zA1 SER 129 H 0.09 0.46 -0.37 -0.55 8.46 8.09 1x8zA1 SER 129 HA 0.18 -0.01 0.44 -0.75 4.49 4.35 1x8zA1 SER 129 HB2 0.09 0.12 0.16 -0.04 3.95 4.27 1x8zA1 SER 129 HB3 0.09 0.02 0.01 -0.04 3.93 4.01 1x8zA1 LYS 130 H 0.05 0.55 -0.07 -0.55 8.42 8.39 1x8zA1 LYS 130 HA 0.03 0.04 0.49 -0.75 4.32 4.12 1x8zA1 LYS 130 HB2 0.03 0.07 0.16 -0.04 1.87 2.09 1x8zA1 LYS 130 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 1x8zA1 LYS 130 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 1x8zA1 LYS 130 HG3 0.03 0.21 0.07 -0.04 1.46 1.74 1x8zA1 LYS 130 HD2 0.02 -0.04 -0.10 -0.04 1.69 1.54 1x8zA1 LYS 130 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1x8zA1 LYS 130 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 1x8zA1 LYS 130 HE3 0.03 0.00 -0.07 -0.04 2.99 2.91 1x8zA1 THR 131 H 0.04 0.80 -0.01 -0.55 8.28 8.56 1x8zA1 THR 131 HA 0.02 -0.01 0.42 -0.75 4.39 4.07 1x8zA1 THR 131 HB 0.03 0.11 0.18 -0.04 4.32 4.60 1x8zA1 THR 131 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.07 1x8zA1 ILE 132 H 0.06 0.78 -0.07 -0.55 8.25 8.47 1x8zA1 ILE 132 HA 0.04 -0.05 0.38 -0.75 4.18 3.80 1x8zA1 ILE 132 HB 0.10 0.13 0.15 -0.04 1.89 2.23 1x8zA1 ILE 132 HG12 0.07 -0.07 0.07 -0.04 1.49 1.52 1x8zA1 ILE 132 HG13 0.09 0.26 0.10 -0.04 1.21 1.62 1x8zA1 ILE 132 HG23 0.06 -0.02 -0.10 -0.04 0.93 0.82 1x8zA1 ILE 132 HD13 0.23 -0.03 -0.15 -0.04 0.88 0.89 1x8zA1 LYS 133 H 0.03 0.38 -0.47 -0.55 8.42 7.81 1x8zA1 LYS 133 HA 0.01 -0.00 0.46 -0.75 4.32 4.03 1x8zA1 LYS 133 HB2 0.02 0.14 0.19 -0.04 1.87 2.17 1x8zA1 LYS 133 HB3 0.01 -0.07 0.02 -0.04 1.79 1.71 1x8zA1 LYS 133 HG2 -0.00 -0.01 0.08 -0.04 1.46 1.49 1x8zA1 LYS 133 HG3 0.02 0.30 0.12 -0.04 1.46 1.85 1x8zA1 LYS 133 HD2 0.01 -0.03 -0.14 -0.04 1.69 1.48 1x8zA1 LYS 133 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1x8zA1 LYS 133 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 1x8zA1 LYS 133 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1x8zA1 ASN 134 H 0.02 0.58 -0.03 -0.55 8.53 8.55 1x8zA1 ASN 134 HA 0.01 0.01 0.44 -0.75 4.76 4.46 1x8zA1 ASN 134 HB2 0.02 0.14 0.25 -0.04 2.88 3.25 1x8zA1 ASN 134 HB3 0.01 -0.06 0.02 -0.04 2.79 2.72 1x8zA1 ASN 134 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 1x8zA1 ASN 134 HD22 0.02 -0.04 -0.01 -0.04 7.74 7.67 1x8zA1 LEU 135 H 0.02 0.70 -0.00 -0.55 8.37 8.54 1x8zA1 LEU 135 HA 0.02 -0.02 0.40 -0.75 4.35 3.99 1x8zA1 LEU 135 HB2 0.03 0.08 0.16 -0.04 1.64 1.87 1x8zA1 LEU 135 HB3 0.03 -0.01 0.02 -0.04 1.64 1.64 1x8zA1 LEU 135 HG 0.02 0.12 0.02 -0.04 1.64 1.76 1x8zA1 LEU 135 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.72 1x8zA1 LEU 135 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1x8zA1 CYS 136 H 0.02 0.75 -0.09 -0.55 8.50 8.63 1x8zA1 CYS 136 HA 0.02 -0.07 0.31 -0.75 4.58 4.09 1x8zA1 CYS 136 HB2 0.01 0.14 0.18 -0.04 2.97 3.26 1x8zA1 CYS 136 HB3 0.01 -0.05 -0.01 -0.04 2.97 2.87 1x8zA1 GLY 137 H 0.01 0.49 -0.49 -0.55 8.43 7.90 1x8zA1 GLY 137 HA2 0.01 -0.03 0.41 -0.51 4.01 3.89 1x8zA1 GLY 137 HA3 0.01 0.07 0.34 -0.51 4.01 3.92 1x8zA1 ILE 138 H 0.01 0.53 -0.01 -0.55 8.25 8.24 1x8zA1 ILE 138 HA 0.01 -0.02 0.43 -0.75 4.18 3.85 1x8zA1 ILE 138 HB 0.02 0.14 0.21 -0.04 1.89 2.22 1x8zA1 ILE 138 HG12 0.01 -0.06 0.05 -0.04 1.49 1.45 1x8zA1 ILE 138 HG13 0.01 0.27 0.14 -0.04 1.21 1.60 1x8zA1 ILE 138 HG23 0.01 -0.03 -0.06 -0.04 0.93 0.81 1x8zA1 ILE 138 HD13 0.01 -0.03 -0.00 -0.04 0.88 0.82 1x8zA1 ALA 139 H 0.02 0.51 -0.12 -0.55 8.40 8.26 1x8zA1 ALA 139 HA 0.02 -0.05 0.30 -0.75 4.34 3.86 1x8zA1 ALA 139 HB3 0.03 0.03 0.03 -0.04 1.41 1.45 1x8zA1 LEU 140 H 0.01 0.57 -0.26 -0.55 8.37 8.14 1x8zA1 LEU 140 HA 0.00 -0.04 0.38 -0.75 4.35 3.94 1x8zA1 LEU 140 HB2 0.00 0.21 0.19 -0.04 1.64 2.00 1x8zA1 LEU 140 HB3 -0.00 -0.06 0.01 -0.04 1.64 1.54 1x8zA1 LEU 140 HG 0.01 0.14 0.04 -0.04 1.64 1.78 1x8zA1 LEU 140 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 1x8zA1 LEU 140 HD23 0.00 -0.04 0.04 -0.04 0.89 0.85 1x8zA1 VAL 141 H 0.00 0.49 -0.09 -0.55 8.24 8.10 1x8zA1 VAL 141 HA -0.00 -0.00 0.40 -0.75 4.13 3.77 1x8zA1 VAL 141 HB 0.00 0.08 0.24 -0.04 2.12 2.40 1x8zA1 VAL 141 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.82 1x8zA1 VAL 141 HG23 0.00 0.05 0.07 -0.04 0.95 1.04 1x8zA1 ILE 142 H 0.00 0.53 0.01 -0.55 8.25 8.25 1x8zA1 ILE 142 HA -0.00 -0.04 0.32 -0.75 4.18 3.70 1x8zA1 ILE 142 HB 0.00 0.08 0.11 -0.04 1.89 2.04 1x8zA1 ILE 142 HG12 0.00 -0.05 -0.00 -0.04 1.49 1.40 1x8zA1 ILE 142 HG13 0.00 0.11 0.05 -0.04 1.21 1.33 1x8zA1 ILE 142 HG23 -0.00 -0.04 -0.13 -0.04 0.93 0.72 1x8zA1 ILE 142 HD13 0.01 -0.04 -0.21 -0.04 0.88 0.60 1x8zA1 SER 143 H -0.00 0.80 -0.07 -0.55 8.46 8.65 1x8zA1 SER 143 HA -0.01 -0.10 0.33 -0.75 4.49 3.95 1x8zA1 SER 143 HB2 -0.01 -0.00 0.14 -0.04 3.95 4.03 1x8zA1 SER 143 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 1x8zA1 ASN 144 H -0.01 0.56 -0.36 -0.55 8.53 8.18 1x8zA1 ASN 144 HA -0.01 -0.04 0.44 -0.75 4.76 4.40 1x8zA1 ASN 144 HB2 -0.01 0.26 0.22 -0.04 2.88 3.31 1x8zA1 ASN 144 HB3 -0.01 -0.11 0.03 -0.04 2.79 2.66 1x8zA1 ASN 144 HD21 -0.01 -0.09 -0.01 -0.04 7.03 6.88 1x8zA1 ASN 144 HD22 -0.01 -0.04 0.03 -0.04 7.74 7.67 1x8zA1 MET 145 H -0.01 0.47 -0.04 -0.55 8.47 8.35 1x8zA1 MET 145 HA -0.01 0.04 0.55 -0.75 4.52 4.35 1x8zA1 MET 145 HB2 -0.01 -0.01 0.01 -0.04 2.15 2.11 1x8zA1 MET 145 HB3 -0.01 -0.09 0.11 -0.04 2.03 2.01 1x8zA1 MET 145 HG2 -0.00 -0.04 -0.03 -0.04 2.63 2.51 1x8zA1 MET 145 HG3 -0.00 0.20 0.02 -0.04 2.56 2.74 1x8zA1 MET 145 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.01 1x8zA1 LEU 146 H -0.01 0.31 -0.45 -0.55 8.37 7.67 1x8zA1 LEU 146 HA -0.01 -0.07 0.44 -0.75 4.35 3.95 1x8zA1 LEU 146 HB2 -0.02 0.26 0.16 -0.04 1.64 2.00 1x8zA1 LEU 146 HB3 -0.02 0.07 0.00 -0.04 1.64 1.65 1x8zA1 LEU 146 HG -0.02 -0.10 -0.03 -0.04 1.64 1.45 1x8zA1 LEU 146 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1x8zA1 LEU 146 HD23 -0.01 -0.02 -0.20 -0.04 0.89 0.62 1x8zA1 PRO 147 HA -0.01 0.00 0.53 -0.51 4.44 4.45 1x8zA1 PRO 147 HB2 -0.01 0.01 0.14 -0.04 2.28 2.38 1x8zA1 PRO 147 HB3 -0.01 0.02 0.14 -0.04 2.02 2.14 1x8zA1 PRO 147 HG2 -0.01 -0.03 0.15 -0.04 2.03 2.09 1x8zA1 PRO 147 HG3 -0.01 0.06 0.15 -0.04 2.03 2.19 1x8zA1 PRO 147 HD2 -0.01 0.04 0.27 -0.04 3.68 3.93 1x8zA1 PRO 147 HD3 -0.01 0.11 0.31 -0.04 3.65 4.01 1x8zA1 ARG 148 H -0.01 0.06 0.22 -0.55 8.46 8.17 1x8zA1 ARG 148 HA -0.02 0.13 0.70 -0.75 4.34 4.40 1x8zA1 ARG 148 HB2 -0.01 0.13 0.14 -0.04 1.90 2.12 1x8zA1 ARG 148 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.71 1x8zA1 ARG 148 HG2 -0.02 0.00 0.06 -0.04 1.67 1.67 1x8zA1 ARG 148 HG3 -0.02 -0.23 0.17 -0.04 1.67 1.55 1x8zA1 ARG 148 HD2 -0.02 -0.15 0.04 -0.04 3.22 3.04 1x8zA1 ARG 148 HD3 -0.02 0.11 -0.03 -0.04 3.22 3.24 1x8zA1 ASN 149 H -0.01 0.07 0.09 -0.55 8.53 8.13 1x8zA1 ASN 149 HA -0.01 0.12 0.16 -0.75 4.76 4.28 1x8zA1 ASN 149 HB2 -0.01 -0.02 0.10 -0.04 2.88 2.91 1x8zA1 ASN 149 HB3 -0.01 0.03 0.09 -0.04 2.79 2.86 1x8zA1 ASN 149 HD21 -0.01 -0.00 0.04 -0.04 7.03 7.01 1x8zA1 ASN 149 HD22 -0.01 0.00 0.04 -0.04 7.74 7.73