============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 2 0.900 48.908 6.638 35.487 -99.200 -91.000 HIS 12 0.900 55.871 -11.553 44.874 -99.200 -91.000 PHE 26 1.000 72.283 -15.571 41.700 -99.200 -91.000 HIS 32 0.900 65.023 -18.926 54.082 -99.200 -91.000 HIS 50 0.900 61.982 -18.433 29.432 -99.200 -91.000 HIS 52 0.900 56.316 -16.919 34.763 -99.200 -91.000 TRP 60 1.040 53.395 -20.114 48.862 -99.200 -91.000 TRP6 60 1.020 55.082 -18.453 49.100 -99.200 -91.000 PHE 67 1.000 48.927 -10.725 38.944 -99.200 -91.000 HIS 99 0.900 57.782 -32.611 45.026 -99.200 -91.000 HIS 107 0.900 52.782 -24.516 46.345 -99.200 -91.000 TYR 109 0.840 61.184 -30.278 44.627 -99.200 -91.000 HIS 117 0.900 54.278 -30.227 30.749 -99.200 -91.000 PHE 119 1.000 57.102 -24.799 29.592 -99.200 -91.000 TYR 120 0.840 61.178 -35.110 31.798 -99.200 -91.000 PHE 124 1.000 57.299 -24.209 35.729 -99.200 -91.000 HIS 126 0.900 56.843 -19.973 43.802 -99.200 -91.000 TRP 135 1.040 68.020 -15.648 43.157 -99.200 -91.000 TRP6 135 1.020 68.384 -17.975 42.885 -99.200 -91.000 PHE 140 1.000 56.127 -14.221 30.860 -99.200 -91.000 PHE 143 1.000 48.379 -19.609 32.805 -99.200 -91.000 TYR 172 0.840 51.874 -11.494 27.120 -99.200 -91.000 HIS 186 0.900 57.552 -30.996 23.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xa8A1 GLY 1 HA2 0.03 -0.05 0.11 -0.51 4.01 3.58 1xa8A1 GLY 1 HA3 0.01 -0.03 0.21 -0.51 4.01 3.69 1xa8A1 HIS 2 H 0.10 0.29 0.11 -0.55 8.41 8.37 1xa8A1 HIS 2 HA -0.00 0.05 0.55 -0.75 4.63 4.48 1xa8A1 HIS 2 HB2 -0.00 0.05 -0.32 -0.04 3.26 2.95 1xa8A1 HIS 2 HB3 -0.00 -0.01 -0.24 -0.04 3.20 2.90 1xa8A1 HIS 2 HD2 -0.00 0.05 0.06 -0.04 6.97 7.03 1xa8A1 HIS 2 HE1 -0.00 -0.12 0.06 -0.04 7.75 7.64 1xa8A1 MET 3 H -0.18 0.10 0.16 -0.55 8.47 8.00 1xa8A1 MET 3 HA -0.03 0.23 0.91 -0.75 4.52 4.87 1xa8A1 MET 3 HB2 -0.09 -0.01 0.09 -0.04 2.15 2.10 1xa8A1 MET 3 HB3 -0.05 0.01 0.05 -0.04 2.03 2.00 1xa8A1 MET 3 HG2 -0.02 -0.04 -0.09 -0.04 2.63 2.44 1xa8A1 MET 3 HG3 -0.02 0.02 -0.01 -0.04 2.56 2.50 1xa8A1 MET 3 HE3 0.00 0.00 -0.07 -0.04 2.10 1.99 1xa8A1 VAL 4 H -0.42 0.09 0.10 -0.55 8.24 7.46 1xa8A1 VAL 4 HA -0.09 0.20 0.92 -0.75 4.13 4.41 1xa8A1 VAL 4 HB -0.18 -0.01 0.01 -0.04 2.12 1.90 1xa8A1 VAL 4 HG13 -0.05 0.04 -0.24 -0.04 0.97 0.68 1xa8A1 VAL 4 HG23 -0.08 0.00 -0.12 -0.04 0.95 0.71 1xa8A1 ASP 5 H -0.02 0.18 0.09 -0.55 8.40 8.09 1xa8A1 ASP 5 HA 0.11 0.05 0.54 -0.75 4.63 4.57 1xa8A1 ASP 5 HB2 0.03 0.04 0.05 -0.04 2.71 2.79 1xa8A1 ASP 5 HB3 0.02 0.02 0.13 -0.04 2.70 2.82 1xa8A1 THR 6 H 0.14 0.12 0.22 -0.55 8.28 8.22 1xa8A1 THR 6 HA 0.04 0.14 0.39 -0.75 4.39 4.21 1xa8A1 THR 6 HB 0.31 0.07 0.07 -0.04 4.32 4.74 1xa8A1 THR 6 HG23 0.10 0.01 -0.05 -0.04 1.22 1.24 1xa8A1 SER 7 H 0.05 -0.04 -0.05 -0.55 8.46 7.87 1xa8A1 SER 7 HA 0.02 0.05 0.32 -0.75 4.49 4.12 1xa8A1 SER 7 HB2 0.01 0.04 -0.13 -0.04 3.95 3.84 1xa8A1 SER 7 HB3 0.01 0.02 0.06 -0.04 3.93 3.98 1xa8A1 GLY 8 H 0.01 0.11 0.13 -0.55 8.43 8.13 1xa8A1 GLY 8 HA2 0.00 0.00 0.32 -0.51 4.01 3.82 1xa8A1 GLY 8 HA3 0.01 0.05 0.41 -0.51 4.01 3.97 1xa8A1 VAL 9 H 0.02 0.40 -0.45 -0.55 8.24 7.65 1xa8A1 VAL 9 HA 0.02 0.03 0.62 -0.75 4.13 4.05 1xa8A1 VAL 9 HB 0.02 0.07 0.10 -0.04 2.12 2.27 1xa8A1 VAL 9 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.76 1xa8A1 VAL 9 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 1xa8A1 LYS 10 H 0.02 0.21 0.18 -0.55 8.42 8.28 1xa8A1 LYS 10 HA 0.01 0.10 0.66 -0.75 4.32 4.34 1xa8A1 LYS 10 HB2 0.01 0.05 0.03 -0.04 1.87 1.91 1xa8A1 LYS 10 HB3 -0.01 -0.07 -0.05 -0.04 1.79 1.63 1xa8A1 LYS 10 HG2 -0.00 0.15 -0.05 -0.04 1.46 1.52 1xa8A1 LYS 10 HG3 -0.01 0.00 -0.05 -0.04 1.46 1.36 1xa8A1 LYS 10 HD2 -0.01 -0.05 -0.08 -0.04 1.69 1.51 1xa8A1 LYS 10 HD3 0.00 0.05 -0.55 -0.04 1.68 1.14 1xa8A1 LYS 10 HE2 -0.00 0.01 -0.11 -0.04 2.99 2.85 1xa8A1 LYS 10 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1xa8A1 ILE 11 H 0.03 0.05 0.01 -0.55 8.25 7.78 1xa8A1 ILE 11 HA 0.20 0.18 0.77 -0.75 4.18 4.57 1xa8A1 ILE 11 HB -0.02 -0.03 0.03 -0.04 1.89 1.83 1xa8A1 ILE 11 HG12 -0.01 0.03 -0.44 -0.04 1.49 1.03 1xa8A1 ILE 11 HG13 -0.11 0.05 -0.20 -0.04 1.21 0.90 1xa8A1 ILE 11 HG23 -0.27 0.00 -0.16 -0.04 0.93 0.46 1xa8A1 ILE 11 HD13 -0.04 0.05 -0.11 -0.04 0.88 0.74 1xa8A1 HIS 12 H 0.07 0.27 0.15 -0.55 8.41 8.36 1xa8A1 HIS 12 HA -0.02 0.21 0.55 -0.75 4.63 4.62 1xa8A1 HIS 12 HB2 0.03 0.20 -0.19 -0.04 3.26 3.26 1xa8A1 HIS 12 HB3 -0.02 -0.06 -0.10 -0.04 3.20 2.98 1xa8A1 HIS 12 HD2 -0.11 0.37 0.11 -0.04 6.97 7.30 1xa8A1 HIS 12 HE1 -0.01 0.06 0.01 -0.04 7.75 7.77 1xa8A1 PRO 13 HA -0.07 0.04 0.45 -0.51 4.44 4.36 1xa8A1 PRO 13 HB2 -0.11 0.10 -0.02 -0.04 2.28 2.20 1xa8A1 PRO 13 HB3 -0.12 0.07 0.11 -0.04 2.02 2.04 1xa8A1 PRO 13 HG2 -0.52 0.04 0.08 -0.04 2.03 1.59 1xa8A1 PRO 13 HG3 -0.28 0.12 0.05 -0.04 2.03 1.88 1xa8A1 PRO 13 HD2 -1.30 0.15 0.24 -0.04 3.68 2.72 1xa8A1 PRO 13 HD3 -0.33 0.19 0.10 -0.04 3.65 3.57 1xa8A1 ALA 14 H 0.33 0.05 -0.36 -0.55 8.40 7.87 1xa8A1 ALA 14 HA 0.08 0.20 0.59 -0.75 4.34 4.45 1xa8A1 ALA 14 HB3 0.18 0.00 0.02 -0.04 1.41 1.58 1xa8A1 VAL 15 H 0.12 0.24 -0.18 -0.55 8.24 7.87 1xa8A1 VAL 15 HA 0.02 0.32 0.70 -0.75 4.13 4.41 1xa8A1 VAL 15 HB -0.01 0.07 0.04 -0.04 2.12 2.17 1xa8A1 VAL 15 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 1xa8A1 VAL 15 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.79 1xa8A1 ASP 16 H 0.02 0.17 -0.04 -0.55 8.40 8.00 1xa8A1 ASP 16 HA 0.00 0.07 0.29 -0.75 4.63 4.23 1xa8A1 ASP 16 HB2 -0.01 0.03 0.12 -0.04 2.71 2.81 1xa8A1 ASP 16 HB3 -0.01 0.04 -0.01 -0.04 2.70 2.68 1xa8A1 ASN 17 H 0.00 0.20 -0.16 -0.55 8.53 8.02 1xa8A1 ASN 17 HA -0.00 0.16 0.79 -0.75 4.76 4.96 1xa8A1 ASN 17 HB2 0.00 0.04 0.14 -0.04 2.88 3.02 1xa8A1 ASN 17 HB3 0.00 -0.01 0.13 -0.04 2.79 2.87 1xa8A1 ASN 17 HD21 -0.00 -0.03 -0.08 -0.04 7.03 6.87 1xa8A1 ASN 17 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.70 1xa8A1 GLY 18 H 0.00 0.23 -0.31 -0.55 8.43 7.81 1xa8A1 GLY 18 HA2 0.00 -0.03 0.32 -0.51 4.01 3.80 1xa8A1 GLY 18 HA3 0.01 0.16 0.74 -0.51 4.01 4.41 1xa8A1 ILE 19 H 0.00 0.13 0.10 -0.55 8.25 7.93 1xa8A1 ILE 19 HA 0.01 0.32 0.88 -0.75 4.18 4.63 1xa8A1 ILE 19 HB 0.00 -0.03 0.08 -0.04 1.89 1.90 1xa8A1 ILE 19 HG12 -0.00 0.02 0.05 -0.04 1.49 1.52 1xa8A1 ILE 19 HG13 -0.00 -0.05 -0.01 -0.04 1.21 1.10 1xa8A1 ILE 19 HG23 -0.00 0.04 -0.05 -0.04 0.93 0.87 1xa8A1 ILE 19 HD13 -0.01 0.01 0.00 -0.04 0.88 0.83 1xa8A1 LYS 20 H 0.02 0.17 0.06 -0.55 8.42 8.11 1xa8A1 LYS 20 HA 0.01 0.14 0.68 -0.75 4.32 4.39 1xa8A1 LYS 20 HB2 0.03 -0.05 0.10 -0.04 1.87 1.90 1xa8A1 LYS 20 HB3 0.01 0.04 0.04 -0.04 1.79 1.84 1xa8A1 LYS 20 HG2 0.02 0.01 -0.15 -0.04 1.46 1.30 1xa8A1 LYS 20 HG3 0.03 0.04 -0.00 -0.04 1.46 1.48 1xa8A1 LYS 20 HD2 0.04 0.00 -0.01 -0.04 1.69 1.68 1xa8A1 LYS 20 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 1xa8A1 LYS 20 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 1xa8A1 LYS 20 HE3 0.02 0.02 -0.06 -0.04 2.99 2.93 1xa8A1 PRO 21 HA -0.01 0.02 0.71 -0.51 4.44 4.65 1xa8A1 PRO 21 HB2 -0.01 0.19 0.08 -0.04 2.28 2.50 1xa8A1 PRO 21 HB3 -0.00 -0.02 0.12 -0.04 2.02 2.08 1xa8A1 PRO 21 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 1xa8A1 PRO 21 HG3 -0.00 -0.01 0.08 -0.04 2.03 2.06 1xa8A1 PRO 21 HD2 0.00 0.01 0.25 -0.04 3.68 3.90 1xa8A1 PRO 21 HD3 0.00 0.21 0.21 -0.04 3.65 4.03 1xa8A1 ALA 22 H -0.02 -0.03 0.13 -0.55 8.40 7.94 1xa8A1 ALA 22 HA -0.12 0.23 0.19 -0.75 4.34 3.89 1xa8A1 ALA 22 HB3 -0.03 -0.04 0.02 -0.04 1.41 1.32 1xa8A1 GLN 23 H -0.11 0.33 0.22 -0.55 8.47 8.37 1xa8A1 GLN 23 HA -0.01 0.18 0.59 -0.75 4.36 4.37 1xa8A1 GLN 23 HB2 0.02 -0.03 0.07 -0.04 2.15 2.17 1xa8A1 GLN 23 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1xa8A1 GLN 23 HG2 -0.04 0.04 -0.36 -0.04 2.40 1.99 1xa8A1 GLN 23 HG3 -0.00 -0.04 -0.07 -0.04 2.39 2.24 1xa8A1 GLN 23 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.86 1xa8A1 GLN 23 HE22 -0.01 -0.00 -0.09 -0.04 7.69 7.55 1xa8A1 PRO 24 HA 0.01 0.03 0.58 -0.51 4.44 4.54 1xa8A1 PRO 24 HB2 0.00 0.03 -0.03 -0.04 2.28 2.25 1xa8A1 PRO 24 HB3 0.00 0.01 0.09 -0.04 2.02 2.09 1xa8A1 PRO 24 HG2 0.00 0.03 0.08 -0.04 2.03 2.11 1xa8A1 PRO 24 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1xa8A1 PRO 24 HD2 0.01 0.10 0.19 -0.04 3.68 3.93 1xa8A1 PRO 24 HD3 0.00 0.15 0.13 -0.04 3.65 3.90 1xa8A1 GLY 25 H 0.01 0.12 0.19 -0.55 8.43 8.19 1xa8A1 GLY 25 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 1xa8A1 GLY 25 HA3 -0.02 0.07 0.38 -0.51 4.01 3.93 1xa8A1 PHE 26 H 0.09 0.20 -0.23 -0.55 8.34 7.85 1xa8A1 PHE 26 HA -0.15 0.07 0.48 -0.75 4.62 4.26 1xa8A1 PHE 26 HB2 -0.15 0.04 0.10 -0.04 3.15 3.10 1xa8A1 PHE 26 HB3 -0.16 -0.03 0.14 -0.04 3.06 2.97 1xa8A1 PHE 26 HD2 -0.32 -0.01 -0.10 -0.04 7.28 6.82 1xa8A1 PHE 26 HE2 -1.24 0.04 -0.11 -0.04 7.38 6.03 1xa8A1 PHE 26 HZ -1.85 -0.02 -0.27 -0.04 7.32 5.15 1xa8A1 ALA 27 H -0.82 0.18 0.13 -0.55 8.40 7.34 1xa8A1 ALA 27 HA -0.22 0.14 0.75 -0.75 4.34 4.25 1xa8A1 ALA 27 HB3 -0.22 0.02 -0.01 -0.04 1.41 1.17 1xa8A1 GLY 28 H -2.01 0.04 -0.18 -0.55 8.43 5.73 1xa8A1 GLY 28 HA2 -0.51 0.09 0.16 -0.51 4.01 3.24 1xa8A1 GLY 28 HA3 -0.28 0.27 1.00 -0.51 4.01 4.49 1xa8A1 GLY 29 H 0.09 0.78 0.38 -0.55 8.43 9.13 1xa8A1 GLY 29 HA2 0.00 0.05 0.42 -0.51 4.01 3.97 1xa8A1 GLY 29 HA3 0.25 0.03 0.37 -0.51 4.01 4.15 1xa8A1 THR 30 H 0.27 0.17 0.20 -0.55 8.28 8.37 1xa8A1 THR 30 HA 0.15 0.27 1.03 -0.75 4.39 5.08 1xa8A1 THR 30 HB 0.13 -0.03 0.09 -0.04 4.32 4.47 1xa8A1 THR 30 HG23 0.09 0.00 -0.17 -0.04 1.22 1.10 1xa8A1 LEU 31 H 0.08 0.75 0.35 -0.55 8.37 9.01 1xa8A1 LEU 31 HA -0.00 0.29 0.64 -0.75 4.35 4.52 1xa8A1 LEU 31 HB2 -0.01 0.01 0.09 -0.04 1.64 1.68 1xa8A1 LEU 31 HB3 -0.07 0.03 -0.09 -0.04 1.64 1.46 1xa8A1 LEU 31 HG -0.18 0.04 -0.13 -0.04 1.64 1.34 1xa8A1 LEU 31 HD13 -0.29 0.00 -0.29 -0.04 0.93 0.32 1xa8A1 LEU 31 HD23 -0.11 -0.01 -0.15 -0.04 0.89 0.58 1xa8A1 HIS 32 H -0.26 0.70 0.27 -0.55 8.41 8.58 1xa8A1 HIS 32 HA -0.01 0.19 0.93 -0.75 4.63 4.98 1xa8A1 HIS 32 HB2 -0.00 0.04 0.10 -0.04 3.26 3.37 1xa8A1 HIS 32 HB3 0.01 -0.10 -0.08 -0.04 3.20 2.99 1xa8A1 HIS 32 HD2 0.04 -0.08 -0.01 -0.04 6.97 6.87 1xa8A1 HIS 32 HE1 0.02 -0.04 -0.06 -0.04 7.75 7.63 1xa8A1 CYS 33 H 0.04 0.34 0.16 -0.55 8.50 8.50 1xa8A1 CYS 33 HA -0.16 0.15 0.60 -0.75 4.58 4.42 1xa8A1 CYS 33 HB2 -0.11 -0.11 0.19 -0.04 2.97 2.90 1xa8A1 CYS 33 HB3 -0.06 0.05 0.10 -0.04 2.97 3.02 1xa8A1 LYS 34 H -0.06 0.01 0.12 -0.55 8.42 7.95 1xa8A1 LYS 34 HA 0.07 0.31 0.65 -0.75 4.32 4.60 1xa8A1 LYS 34 HB2 0.01 -0.07 0.12 -0.04 1.87 1.90 1xa8A1 LYS 34 HB3 0.05 0.03 0.15 -0.04 1.79 1.97 1xa8A1 LYS 34 HG2 0.06 0.05 0.01 -0.04 1.46 1.54 1xa8A1 LYS 34 HG3 -0.01 0.04 -0.14 -0.04 1.46 1.30 1xa8A1 LYS 34 HD2 0.12 -0.05 0.01 -0.04 1.69 1.74 1xa8A1 LYS 34 HD3 0.14 0.01 0.04 -0.04 1.68 1.82 1xa8A1 LYS 34 HE2 0.44 -0.03 -0.00 -0.04 2.99 3.35 1xa8A1 LYS 34 HE3 0.17 -0.01 0.02 -0.04 2.99 3.13 1xa8A1 CYS 35 H 0.02 -0.04 -0.26 -0.55 8.50 7.68 1xa8A1 CYS 35 HA 0.02 0.06 0.53 -0.75 4.58 4.44 1xa8A1 CYS 35 HB2 0.02 -0.06 -0.07 -0.04 2.97 2.82 1xa8A1 CYS 35 HB3 0.01 0.13 -0.07 -0.04 2.97 3.00 1xa8A1 SER 36 H 0.02 0.11 0.18 -0.55 8.46 8.22 1xa8A1 SER 36 HA 0.02 0.12 0.28 -0.75 4.49 4.15 1xa8A1 SER 36 HB2 0.01 -0.00 0.03 -0.04 3.95 3.95 1xa8A1 SER 36 HB3 0.02 0.04 0.12 -0.04 3.93 4.07 1xa8A1 THR 37 H 0.01 0.12 -0.25 -0.55 8.28 7.62 1xa8A1 THR 37 HA -0.00 0.18 0.51 -0.75 4.39 4.32 1xa8A1 THR 37 HB 0.00 -0.05 0.05 -0.04 4.32 4.28 1xa8A1 THR 37 HG23 0.00 0.00 -0.13 -0.04 1.22 1.05 1xa8A1 ASN 38 H -0.00 0.12 0.07 -0.55 8.53 8.18 1xa8A1 ASN 38 HA 0.00 0.06 0.24 -0.75 4.76 4.30 1xa8A1 ASN 38 HB2 0.00 0.08 0.14 -0.04 2.88 3.07 1xa8A1 ASN 38 HB3 0.00 -0.05 0.15 -0.04 2.79 2.85 1xa8A1 ASN 38 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 1xa8A1 ASN 38 HD22 0.00 0.01 -0.04 -0.04 7.74 7.67 1xa8A1 PRO 39 HA 0.02 -0.07 0.07 -0.51 4.44 3.94 1xa8A1 PRO 39 HB2 0.07 0.10 -0.02 -0.04 2.28 2.39 1xa8A1 PRO 39 HB3 0.05 0.17 -0.06 -0.04 2.02 2.13 1xa8A1 PRO 39 HG2 0.00 0.01 -0.07 -0.04 2.03 1.92 1xa8A1 PRO 39 HG3 -0.02 0.13 -0.05 -0.04 2.03 2.05 1xa8A1 PRO 39 HD2 -0.01 0.03 -0.00 -0.04 3.68 3.66 1xa8A1 PRO 39 HD3 -0.00 0.08 -0.09 -0.04 3.65 3.59 1xa8A1 VAL 40 H 0.01 -0.03 0.16 -0.55 8.24 7.83 1xa8A1 VAL 40 HA 0.02 0.19 0.64 -0.75 4.13 4.22 1xa8A1 VAL 40 HB 0.00 -0.11 0.06 -0.04 2.12 2.02 1xa8A1 VAL 40 HG13 0.03 0.03 -0.11 -0.04 0.97 0.89 1xa8A1 VAL 40 HG23 0.00 0.00 0.10 -0.04 0.95 1.01 1xa8A1 ARG 41 H 0.02 0.42 0.30 -0.55 8.46 8.66 1xa8A1 ARG 41 HA 0.07 0.37 0.87 -0.75 4.34 4.90 1xa8A1 ARG 41 HB2 0.02 -0.13 0.10 -0.04 1.90 1.85 1xa8A1 ARG 41 HB3 0.04 0.00 0.03 -0.04 1.80 1.83 1xa8A1 ARG 41 HG2 0.07 0.12 -0.08 -0.04 1.67 1.73 1xa8A1 ARG 41 HG3 0.02 0.16 -0.33 -0.04 1.67 1.48 1xa8A1 ARG 41 HD2 -0.02 0.02 -0.07 -0.04 3.22 3.11 1xa8A1 ARG 41 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.07 1xa8A1 VAL 42 H 0.05 0.78 0.33 -0.55 8.24 8.85 1xa8A1 VAL 42 HA -0.00 -0.03 0.98 -0.75 4.13 4.32 1xa8A1 VAL 42 HB -0.06 0.00 0.14 -0.04 2.12 2.16 1xa8A1 VAL 42 HG13 0.04 0.01 -0.27 -0.04 0.97 0.71 1xa8A1 VAL 42 HG23 -0.06 0.04 -0.19 -0.04 0.95 0.70 1xa8A1 ALA 43 H -0.01 0.44 0.33 -0.55 8.40 8.61 1xa8A1 ALA 43 HA 0.06 0.13 0.80 -0.75 4.34 4.58 1xa8A1 ALA 43 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 1xa8A1 VAL 44 H 0.15 0.89 0.39 -0.55 8.24 9.12 1xa8A1 VAL 44 HA 0.06 0.18 0.70 -0.75 4.13 4.31 1xa8A1 VAL 44 HB 0.47 -0.03 0.11 -0.04 2.12 2.63 1xa8A1 VAL 44 HG13 0.21 0.01 -0.12 -0.04 0.97 1.04 1xa8A1 VAL 44 HG23 0.03 -0.01 -0.22 -0.04 0.95 0.72 1xa8A1 ARG 45 H 0.02 0.74 0.14 -0.55 8.46 8.81 1xa8A1 ARG 45 HA -0.04 0.09 0.56 -0.75 4.34 4.19 1xa8A1 ARG 45 HB2 -0.02 0.02 0.16 -0.04 1.90 2.01 1xa8A1 ARG 45 HB3 -0.04 -0.01 0.20 -0.04 1.80 1.90 1xa8A1 ARG 45 HG2 -0.02 -0.05 -0.07 -0.04 1.67 1.48 1xa8A1 ARG 45 HG3 -0.01 0.08 -0.06 -0.04 1.67 1.64 1xa8A1 ARG 45 HD2 -0.03 0.04 -0.02 -0.04 3.22 3.17 1xa8A1 ARG 45 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.12 1xa8A1 ALA 46 H 0.06 0.12 -0.46 -0.55 8.40 7.57 1xa8A1 ALA 46 HA -0.05 0.17 0.32 -0.75 4.34 4.03 1xa8A1 ALA 46 HB3 0.02 -0.01 0.06 -0.04 1.41 1.43 1xa8A1 GLN 47 H 0.01 0.14 0.07 -0.55 8.47 8.15 1xa8A1 GLN 47 HA 0.24 0.02 0.62 -0.75 4.36 4.48 1xa8A1 GLN 47 HB2 0.15 0.26 0.09 -0.04 2.15 2.61 1xa8A1 GLN 47 HB3 0.06 -0.04 0.16 -0.04 2.02 2.15 1xa8A1 GLN 47 HG2 0.06 -0.01 0.08 -0.04 2.40 2.50 1xa8A1 GLN 47 HG3 0.07 0.20 0.02 -0.04 2.39 2.64 1xa8A1 GLN 47 HE21 -0.23 0.28 0.22 -0.04 6.97 7.20 1xa8A1 GLN 47 HE22 0.03 0.02 0.11 -0.04 7.69 7.80 1xa8A1 THR 48 H 0.28 -0.02 0.17 -0.55 8.28 8.16 1xa8A1 THR 48 HA 0.09 0.25 0.66 -0.75 4.39 4.64 1xa8A1 THR 48 HB 0.05 0.02 0.09 -0.04 4.32 4.44 1xa8A1 THR 48 HG23 0.29 0.00 -0.15 -0.04 1.22 1.33 1xa8A1 ALA 49 H -0.01 0.56 0.38 -0.55 8.40 8.79 1xa8A1 ALA 49 HA -0.09 0.11 0.76 -0.75 4.34 4.37 1xa8A1 ALA 49 HB3 -0.18 0.02 -0.03 -0.04 1.41 1.18 1xa8A1 HIS 50 H -0.26 0.18 0.15 -0.55 8.41 7.93 1xa8A1 HIS 50 HA 0.12 0.07 0.36 -0.75 4.63 4.43 1xa8A1 HIS 50 HB2 -0.05 0.08 -0.11 -0.04 3.26 3.14 1xa8A1 HIS 50 HB3 0.09 -0.01 0.13 -0.04 3.20 3.37 1xa8A1 HIS 50 HD2 -0.09 0.03 -0.14 -0.04 6.97 6.73 1xa8A1 HIS 50 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 1xa8A1 ASN 51 H 0.05 0.04 -0.22 -0.55 8.53 7.86 1xa8A1 ASN 51 HA 0.01 0.22 0.58 -0.75 4.76 4.82 1xa8A1 ASN 51 HB2 0.00 -0.07 -0.22 -0.04 2.88 2.55 1xa8A1 ASN 51 HB3 -0.00 0.15 -0.58 -0.04 2.79 2.32 1xa8A1 ASN 51 HD21 -0.07 -0.08 -0.14 -0.04 7.03 6.70 1xa8A1 ASN 51 HD22 -0.02 0.24 -0.16 -0.04 7.74 7.76 1xa8A1 HIS 52 H -0.24 0.50 0.29 -0.55 8.41 8.42 1xa8A1 HIS 52 HA -0.33 -0.09 0.68 -0.75 4.63 4.15 1xa8A1 HIS 52 HB2 -0.94 0.17 0.09 -0.04 3.26 2.55 1xa8A1 HIS 52 HB3 -1.18 0.01 -0.17 -0.04 3.20 1.81 1xa8A1 HIS 52 HD2 0.01 0.04 -0.23 -0.04 6.97 6.75 1xa8A1 HIS 52 HE1 0.19 -0.04 -0.13 -0.04 7.75 7.73 1xa8A1 VAL 53 H -0.13 0.44 0.35 -0.55 8.24 8.36 1xa8A1 VAL 53 HA -0.10 0.45 1.01 -0.75 4.13 4.73 1xa8A1 VAL 53 HB -0.01 0.08 0.07 -0.04 2.12 2.21 1xa8A1 VAL 53 HG13 -0.15 -0.02 -0.09 -0.04 0.97 0.66 1xa8A1 VAL 53 HG23 -0.29 -0.00 -0.04 -0.04 0.95 0.58 1xa8A1 CYS 54 H 0.16 0.53 0.28 -0.55 8.50 8.93 1xa8A1 CYS 54 HA 0.37 0.14 0.89 -0.75 4.58 5.23 1xa8A1 CYS 54 HB2 0.18 0.03 -0.30 -0.04 2.97 2.84 1xa8A1 CYS 54 HB3 0.11 0.02 -0.04 -0.04 2.97 3.03 1xa8A1 GLY 55 H 0.31 0.47 0.12 -0.55 8.43 8.79 1xa8A1 GLY 55 HA2 -0.33 0.24 0.71 -0.51 4.01 4.12 1xa8A1 GLY 55 HA3 -0.12 0.10 0.33 -0.51 4.01 3.81 1xa8A1 CYS 56 H 0.14 -0.04 -0.07 -0.55 8.50 7.98 1xa8A1 CYS 56 HA -0.07 -0.05 0.41 -0.75 4.58 4.12 1xa8A1 CYS 56 HB2 -0.28 -0.01 0.05 -0.04 2.97 2.68 1xa8A1 CYS 56 HB3 -0.08 0.01 -0.05 -0.04 2.97 2.80 1xa8A1 THR 57 H -0.07 0.05 0.16 -0.55 8.28 7.87 1xa8A1 THR 57 HA -0.07 0.24 0.43 -0.75 4.39 4.23 1xa8A1 THR 57 HB -0.04 0.07 0.02 -0.04 4.32 4.32 1xa8A1 THR 57 HG23 -0.04 0.00 0.00 -0.04 1.22 1.14 1xa8A1 LYS 58 H -0.07 -0.07 -0.29 -0.55 8.42 7.43 1xa8A1 LYS 58 HA 0.01 0.18 0.50 -0.75 4.32 4.25 1xa8A1 LYS 58 HB2 -0.07 -0.06 -0.02 -0.04 1.87 1.68 1xa8A1 LYS 58 HB3 -0.00 0.00 0.04 -0.04 1.79 1.79 1xa8A1 LYS 58 HG2 -0.02 0.07 -0.06 -0.04 1.46 1.42 1xa8A1 LYS 58 HG3 -0.05 -0.08 -0.07 -0.04 1.46 1.22 1xa8A1 LYS 58 HD2 -0.04 0.00 -0.00 -0.04 1.69 1.61 1xa8A1 LYS 58 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.61 1xa8A1 LYS 58 HE2 -0.08 -0.00 -0.01 -0.04 2.99 2.86 1xa8A1 LYS 58 HE3 -0.11 -0.03 -0.02 -0.04 2.99 2.79 1xa8A1 CYS 59 H -0.05 0.24 -0.44 -0.55 8.50 7.71 1xa8A1 CYS 59 HA 0.05 -0.01 0.56 -0.75 4.58 4.42 1xa8A1 CYS 59 HB2 -0.03 0.26 -0.09 -0.04 2.97 3.07 1xa8A1 CYS 59 HB3 0.02 0.10 -0.24 -0.04 2.97 2.81 1xa8A1 TRP 60 H -0.03 0.00 0.09 -0.55 7.97 7.48 1xa8A1 TRP 60 HA -0.43 0.13 0.32 -0.75 4.62 3.89 1xa8A1 TRP 60 HB2 -1.28 -0.00 0.12 -0.04 3.23 2.03 1xa8A1 TRP 60 HB3 -0.67 -0.04 0.09 -0.04 3.23 2.56 1xa8A1 TRP 60 HD1 -0.17 0.13 0.06 -0.04 7.22 7.19 1xa8A1 TRP 60 HE1 -0.06 0.05 -0.12 -0.04 10.20 10.04 1xa8A1 TRP 60 HE3 -0.70 -0.02 -0.17 -0.04 7.59 6.66 1xa8A1 TRP 60 HZ2 -0.06 -0.00 -0.06 -0.04 7.44 7.28 1xa8A1 TRP 60 HZ3 -0.11 -0.02 -0.07 -0.04 7.13 6.88 1xa8A1 TRP 60 HH2 -0.07 0.02 -0.05 -0.04 7.19 7.05 1xa8A1 LYS 61 H -1.44 0.23 0.15 -0.55 8.42 6.81 1xa8A1 LYS 61 HA -0.72 0.06 0.77 -0.75 4.32 3.68 1xa8A1 LYS 61 HB2 -0.45 -0.03 -0.03 -0.04 1.87 1.32 1xa8A1 LYS 61 HB3 -0.35 0.09 -0.10 -0.04 1.79 1.39 1xa8A1 LYS 61 HG2 -0.19 -0.06 -0.69 -0.04 1.46 0.48 1xa8A1 LYS 61 HG3 -0.29 0.11 -0.66 -0.04 1.46 0.58 1xa8A1 LYS 61 HD2 -0.21 0.07 -0.21 -0.04 1.69 1.30 1xa8A1 LYS 61 HD3 -0.17 -0.04 -0.65 -0.04 1.68 0.77 1xa8A1 LYS 61 HE2 -0.18 0.16 -0.13 -0.04 2.99 2.80 1xa8A1 LYS 61 HE3 -0.16 -0.06 -0.11 -0.04 2.99 2.62 1xa8A1 PRO 62 HA -0.55 0.03 0.57 -0.51 4.44 3.98 1xa8A1 PRO 62 HB2 -0.20 0.12 0.03 -0.04 2.28 2.19 1xa8A1 PRO 62 HB3 -0.12 0.01 0.13 -0.04 2.02 2.01 1xa8A1 PRO 62 HG2 -0.41 0.01 0.10 -0.04 2.03 1.69 1xa8A1 PRO 62 HG3 -0.35 -0.00 0.10 -0.04 2.03 1.74 1xa8A1 PRO 62 HD2 -0.27 0.20 0.29 -0.04 3.68 3.86 1xa8A1 PRO 62 HD3 -0.45 0.06 0.16 -0.04 3.65 3.39 1xa8A1 GLU 63 H -0.09 0.07 0.19 -0.55 8.60 8.22 1xa8A1 GLU 63 HA -0.13 0.07 0.44 -0.75 4.29 3.92 1xa8A1 GLU 63 HB2 -0.02 -0.03 0.20 -0.04 2.09 2.20 1xa8A1 GLU 63 HB3 -0.04 0.02 -0.01 -0.04 1.99 1.91 1xa8A1 GLU 63 HG2 -0.03 0.04 0.10 -0.04 2.34 2.41 1xa8A1 GLU 63 HG3 0.00 0.00 0.07 -0.04 2.34 2.37 1xa8A1 GLY 64 H -0.10 0.14 0.16 -0.55 8.43 8.08 1xa8A1 GLY 64 HA2 -0.07 -0.01 0.34 -0.51 4.01 3.76 1xa8A1 GLY 64 HA3 -0.08 0.08 0.64 -0.51 4.01 4.15 1xa8A1 ALA 65 H -0.19 0.70 -0.16 -0.55 8.40 8.20 1xa8A1 ALA 65 HA -0.08 0.03 0.51 -0.75 4.34 4.05 1xa8A1 ALA 65 HB3 -0.18 -0.00 0.12 -0.04 1.41 1.31 1xa8A1 ILE 66 H 0.02 0.18 0.19 -0.55 8.25 8.08 1xa8A1 ILE 66 HA -0.13 0.12 0.58 -0.75 4.18 4.00 1xa8A1 ILE 66 HB 0.03 0.02 0.11 -0.04 1.89 2.01 1xa8A1 ILE 66 HG12 -0.07 -0.08 0.02 -0.04 1.49 1.32 1xa8A1 ILE 66 HG13 -0.08 0.07 -0.04 -0.04 1.21 1.13 1xa8A1 ILE 66 HG23 0.10 -0.02 -0.01 -0.04 0.93 0.96 1xa8A1 ILE 66 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.82 1xa8A1 PHE 67 H 0.14 0.25 0.17 -0.55 8.34 8.35 1xa8A1 PHE 67 HA -0.02 0.24 0.79 -0.75 4.62 4.88 1xa8A1 PHE 67 HB2 0.02 -0.01 -0.11 -0.04 3.15 3.00 1xa8A1 PHE 67 HB3 -0.02 -0.02 -0.01 -0.04 3.06 2.97 1xa8A1 PHE 67 HD2 0.02 -0.06 -0.30 -0.04 7.28 6.90 1xa8A1 PHE 67 HE2 0.03 -0.03 -0.12 -0.04 7.38 7.22 1xa8A1 PHE 67 HZ 0.02 -0.05 -0.08 -0.04 7.32 7.18 1xa8A1 SER 68 H 0.08 0.69 0.31 -0.55 8.46 9.00 1xa8A1 SER 68 HA -0.07 0.17 0.83 -0.75 4.49 4.67 1xa8A1 SER 68 HB2 -0.04 0.16 -0.08 -0.04 3.95 3.95 1xa8A1 SER 68 HB3 0.03 -0.22 -0.00 -0.04 3.93 3.70 1xa8A1 GLN 69 H -0.15 0.22 0.15 -0.55 8.47 8.14 1xa8A1 GLN 69 HA -0.22 0.31 0.96 -0.75 4.36 4.65 1xa8A1 GLN 69 HB2 -0.91 -0.04 0.01 -0.04 2.15 1.16 1xa8A1 GLN 69 HB3 -0.32 -0.09 0.16 -0.04 2.02 1.73 1xa8A1 GLN 69 HG2 -0.18 0.01 -0.14 -0.04 2.40 2.05 1xa8A1 GLN 69 HG3 -0.23 0.02 -0.09 -0.04 2.39 2.05 1xa8A1 GLN 69 HE21 -0.05 0.08 -0.06 -0.04 6.97 6.90 1xa8A1 GLN 69 HE22 -0.11 -0.16 -0.05 -0.04 7.69 7.33 1xa8A1 VAL 70 H -0.30 0.61 0.21 -0.55 8.24 8.21 1xa8A1 VAL 70 HA -0.11 0.18 0.91 -0.75 4.13 4.36 1xa8A1 VAL 70 HB 0.12 -0.02 -0.31 -0.04 2.12 1.87 1xa8A1 VAL 70 HG13 -0.11 -0.00 -0.16 -0.04 0.97 0.65 1xa8A1 VAL 70 HG23 -0.14 0.02 -0.14 -0.04 0.95 0.65 1xa8A1 ALA 71 H -0.14 0.47 0.33 -0.55 8.40 8.51 1xa8A1 ALA 71 HA -0.01 0.29 0.77 -0.75 4.34 4.64 1xa8A1 ALA 71 HB3 -0.06 -0.02 -0.04 -0.04 1.41 1.24 1xa8A1 VAL 72 H -0.06 0.61 0.27 -0.55 8.24 8.51 1xa8A1 VAL 72 HA -0.36 0.37 1.07 -0.75 4.13 4.45 1xa8A1 VAL 72 HB -0.22 0.04 -0.07 -0.04 2.12 1.83 1xa8A1 VAL 72 HG13 -0.14 -0.04 -0.17 -0.04 0.97 0.57 1xa8A1 VAL 72 HG23 -1.09 0.01 -0.18 -0.04 0.95 -0.35 1xa8A1 VAL 73 H -0.16 0.71 0.30 -0.55 8.24 8.54 1xa8A1 VAL 73 HA -0.03 0.11 0.53 -0.75 4.13 3.99 1xa8A1 VAL 73 HB 0.04 0.01 -0.18 -0.04 2.12 1.94 1xa8A1 VAL 73 HG13 -0.02 0.01 -0.22 -0.04 0.97 0.70 1xa8A1 VAL 73 HG23 0.05 0.05 -0.09 -0.04 0.95 0.91 1xa8A1 GLY 74 H -0.02 0.16 0.09 -0.55 8.43 8.11 1xa8A1 GLY 74 HA2 -0.04 0.25 0.66 -0.51 4.01 4.37 1xa8A1 GLY 74 HA3 -0.02 0.00 0.36 -0.51 4.01 3.84 1xa8A1 ARG 75 H -0.07 0.74 0.38 -0.55 8.46 8.96 1xa8A1 ARG 75 HA -0.06 0.05 0.35 -0.75 4.34 3.93 1xa8A1 ARG 75 HB2 -0.07 -0.00 0.05 -0.04 1.90 1.84 1xa8A1 ARG 75 HB3 -0.08 -0.00 -0.04 -0.04 1.80 1.64 1xa8A1 ARG 75 HG2 -0.09 -0.01 0.15 -0.04 1.67 1.68 1xa8A1 ARG 75 HG3 -0.06 0.03 -0.14 -0.04 1.67 1.46 1xa8A1 ARG 75 HD2 -0.21 -0.06 -0.03 -0.04 3.22 2.89 1xa8A1 ARG 75 HD3 -0.23 0.00 0.04 -0.04 3.22 2.99 1xa8A1 ASP 76 H -0.04 0.06 -0.16 -0.55 8.40 7.71 1xa8A1 ASP 76 HA -0.04 0.14 0.47 -0.75 4.63 4.45 1xa8A1 ASP 76 HB2 -0.02 -0.03 0.06 -0.04 2.71 2.68 1xa8A1 ASP 76 HB3 -0.02 0.04 0.06 -0.04 2.70 2.74 1xa8A1 ALA 77 H -0.03 0.17 -0.39 -0.55 8.40 7.60 1xa8A1 ALA 77 HA -0.02 0.15 0.63 -0.75 4.34 4.34 1xa8A1 ALA 77 HB3 -0.00 -0.02 -0.06 -0.04 1.41 1.28 1xa8A1 LEU 78 H -0.06 0.56 -0.38 -0.55 8.37 7.94 1xa8A1 LEU 78 HA -0.06 0.26 0.81 -0.75 4.35 4.61 1xa8A1 LEU 78 HB2 -0.07 -0.06 -0.08 -0.04 1.64 1.39 1xa8A1 LEU 78 HB3 -0.11 0.11 0.13 -0.04 1.64 1.72 1xa8A1 LEU 78 HG -0.23 -0.07 -0.08 -0.04 1.64 1.22 1xa8A1 LEU 78 HD13 -0.65 -0.02 -0.31 -0.04 0.93 -0.09 1xa8A1 LEU 78 HD23 -0.12 -0.00 -0.12 -0.04 0.89 0.61 1xa8A1 GLU 79 H -0.09 0.58 0.28 -0.55 8.60 8.81 1xa8A1 GLU 79 HA -0.12 0.11 0.81 -0.75 4.29 4.33 1xa8A1 GLU 79 HB2 -0.05 0.06 -0.22 -0.04 2.09 1.84 1xa8A1 GLU 79 HB3 -0.04 -0.12 0.02 -0.04 1.99 1.80 1xa8A1 GLU 79 HG2 -0.04 0.07 -0.20 -0.04 2.34 2.12 1xa8A1 GLU 79 HG3 -0.05 0.03 0.01 -0.04 2.34 2.28 1xa8A1 VAL 80 H -0.13 0.16 0.11 -0.55 8.24 7.83 1xa8A1 VAL 80 HA -0.06 0.08 0.81 -0.75 4.13 4.21 1xa8A1 VAL 80 HB -0.03 -0.01 0.11 -0.04 2.12 2.15 1xa8A1 VAL 80 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.74 1xa8A1 VAL 80 HG23 -0.07 0.00 -0.05 -0.04 0.95 0.80 1xa8A1 LEU 81 H -0.01 0.49 0.44 -0.55 8.37 8.74 1xa8A1 LEU 81 HA -0.01 0.14 0.61 -0.75 4.35 4.34 1xa8A1 LEU 81 HB2 0.01 -0.00 0.03 -0.04 1.64 1.63 1xa8A1 LEU 81 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.57 1xa8A1 LEU 81 HG -0.00 -0.11 0.01 -0.04 1.64 1.49 1xa8A1 LEU 81 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.80 1xa8A1 LEU 81 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.70 1xa8A1 GLU 82 H 0.01 0.40 0.30 -0.55 8.60 8.77 1xa8A1 GLU 82 HA 0.01 0.11 0.76 -0.75 4.29 4.41 1xa8A1 GLU 82 HB2 0.01 -0.04 0.03 -0.04 2.09 2.05 1xa8A1 GLU 82 HB3 0.01 0.15 -0.06 -0.04 1.99 2.05 1xa8A1 GLU 82 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 1xa8A1 GLU 82 HG3 0.00 0.10 -0.03 -0.04 2.34 2.37 1xa8A1 GLY 83 H 0.01 0.17 0.14 -0.55 8.43 8.20 1xa8A1 GLY 83 HA2 0.01 0.06 0.30 -0.51 4.01 3.87 1xa8A1 GLY 83 HA3 0.01 0.12 0.41 -0.51 4.01 4.04 1xa8A1 ALA 84 H 0.02 0.15 -0.13 -0.55 8.40 7.89 1xa8A1 ALA 84 HA 0.04 0.09 0.32 -0.75 4.34 4.04 1xa8A1 ALA 84 HB3 0.02 0.04 -0.00 -0.04 1.41 1.43 1xa8A1 GLU 85 H 0.01 0.03 -0.23 -0.55 8.60 7.87 1xa8A1 GLU 85 HA 0.02 0.20 0.66 -0.75 4.29 4.41 1xa8A1 GLU 85 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 1xa8A1 GLU 85 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 1xa8A1 GLU 85 HG2 0.01 0.06 -0.37 -0.04 2.34 2.00 1xa8A1 GLU 85 HG3 0.01 0.03 -0.05 -0.04 2.34 2.29 1xa8A1 LYS 86 H 0.01 0.44 -0.29 -0.55 8.42 8.03 1xa8A1 LYS 86 HA 0.00 0.14 0.65 -0.75 4.32 4.35 1xa8A1 LYS 86 HB2 0.01 0.23 0.20 -0.04 1.87 2.26 1xa8A1 LYS 86 HB3 -0.00 -0.20 0.17 -0.04 1.79 1.72 1xa8A1 LYS 86 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 1xa8A1 LYS 86 HG3 0.01 -0.07 -0.06 -0.04 1.46 1.29 1xa8A1 LYS 86 HD2 0.01 0.08 0.05 -0.04 1.69 1.79 1xa8A1 LYS 86 HD3 0.01 -0.03 0.06 -0.04 1.68 1.68 1xa8A1 LYS 86 HE2 0.00 -0.09 0.04 -0.04 2.99 2.91 1xa8A1 LYS 86 HE3 -0.00 -0.15 0.08 -0.04 2.99 2.87 1xa8A1 LEU 87 H 0.02 0.18 -0.25 -0.55 8.37 7.77 1xa8A1 LEU 87 HA -0.01 0.25 0.53 -0.75 4.35 4.37 1xa8A1 LEU 87 HB2 0.05 0.20 0.10 -0.04 1.64 1.95 1xa8A1 LEU 87 HB3 0.05 -0.04 -0.10 -0.04 1.64 1.50 1xa8A1 LEU 87 HG 0.04 0.05 -0.07 -0.04 1.64 1.62 1xa8A1 LEU 87 HD13 0.13 -0.01 -0.11 -0.04 0.93 0.91 1xa8A1 LEU 87 HD23 0.00 -0.03 -0.33 -0.04 0.89 0.50 1xa8A1 GLU 88 H -0.05 0.53 0.41 -0.55 8.60 8.94 1xa8A1 GLU 88 HA -0.04 0.11 0.64 -0.75 4.29 4.25 1xa8A1 GLU 88 HB2 -0.06 0.05 0.04 -0.04 2.09 2.08 1xa8A1 GLU 88 HB3 -0.03 0.07 -0.09 -0.04 1.99 1.89 1xa8A1 GLU 88 HG2 -0.05 0.08 -0.00 -0.04 2.34 2.32 1xa8A1 GLU 88 HG3 -0.08 -0.04 -0.24 -0.04 2.34 1.93 1xa8A1 ILE 89 H -0.13 0.15 0.12 -0.55 8.25 7.85 1xa8A1 ILE 89 HA -0.38 0.26 0.80 -0.75 4.18 4.10 1xa8A1 ILE 89 HB -0.17 -0.01 0.08 -0.04 1.89 1.76 1xa8A1 ILE 89 HG12 -0.98 0.01 -0.14 -0.04 1.49 0.35 1xa8A1 ILE 89 HG13 -0.37 -0.03 -0.08 -0.04 1.21 0.68 1xa8A1 ILE 89 HG23 -0.22 -0.05 -0.27 -0.04 0.93 0.34 1xa8A1 ILE 89 HD13 -0.10 0.01 -0.02 -0.04 0.88 0.72 1xa8A1 VAL 90 H -0.23 0.63 0.28 -0.55 8.24 8.37 1xa8A1 VAL 90 HA -0.10 0.10 0.46 -0.75 4.13 3.84 1xa8A1 VAL 90 HB -0.10 -0.08 0.17 -0.04 2.12 2.07 1xa8A1 VAL 90 HG13 -0.01 0.01 -0.05 -0.04 0.97 0.88 1xa8A1 VAL 90 HG23 -0.24 0.06 0.01 -0.04 0.95 0.74 1xa8A1 ASN 91 H -0.11 0.12 -0.08 -0.55 8.53 7.91 1xa8A1 ASN 91 HA -0.05 0.14 0.71 -0.75 4.76 4.81 1xa8A1 ASN 91 HB2 -0.04 0.14 -0.24 -0.04 2.88 2.70 1xa8A1 ASN 91 HB3 -0.04 -0.01 0.14 -0.04 2.79 2.84 1xa8A1 ASN 91 HD21 -0.02 0.03 -0.07 -0.04 7.03 6.93 1xa8A1 ASN 91 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.68 1xa8A1 ALA 92 H -0.06 0.27 0.01 -0.55 8.40 8.07 1xa8A1 ALA 92 HA -0.07 0.08 0.49 -0.75 4.34 4.09 1xa8A1 ALA 92 HB3 -0.04 0.02 0.07 -0.04 1.41 1.42 1xa8A1 GLU 93 H -0.03 -0.00 -0.38 -0.55 8.60 7.64 1xa8A1 GLU 93 HA -0.01 0.16 0.60 -0.75 4.29 4.28 1xa8A1 GLU 93 HB2 -0.02 -0.07 0.01 -0.04 2.09 1.98 1xa8A1 GLU 93 HB3 -0.01 0.03 -0.18 -0.04 1.99 1.79 1xa8A1 GLU 93 HG2 -0.01 0.00 -0.01 -0.04 2.34 2.29 1xa8A1 GLU 93 HG3 -0.00 0.03 0.07 -0.04 2.34 2.40 1xa8A1 ALA 94 H -0.03 0.32 -0.31 -0.55 8.40 7.83 1xa8A1 ALA 94 HA -0.01 0.11 0.59 -0.75 4.34 4.28 1xa8A1 ALA 94 HB3 -0.03 0.02 0.07 -0.04 1.41 1.42 1xa8A1 PRO 95 HA 0.05 0.03 0.49 -0.51 4.44 4.50 1xa8A1 PRO 95 HB2 0.04 -0.02 0.03 -0.04 2.28 2.29 1xa8A1 PRO 95 HB3 0.20 -0.00 0.05 -0.04 2.02 2.23 1xa8A1 PRO 95 HG2 0.06 0.02 0.07 -0.04 2.03 2.14 1xa8A1 PRO 95 HG3 0.08 0.06 0.08 -0.04 2.03 2.21 1xa8A1 PRO 95 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 1xa8A1 PRO 95 HD3 0.02 0.24 0.18 -0.04 3.65 4.05 1xa8A1 ILE 96 H -0.05 0.11 -0.29 -0.55 8.25 7.47 1xa8A1 ILE 96 HA -0.05 0.28 0.64 -0.75 4.18 4.30 1xa8A1 ILE 96 HB -0.13 -0.04 -0.01 -0.04 1.89 1.67 1xa8A1 ILE 96 HG12 -0.18 0.09 -0.27 -0.04 1.49 1.09 1xa8A1 ILE 96 HG13 -0.13 -0.12 -0.30 -0.04 1.21 0.62 1xa8A1 ILE 96 HG23 -0.11 0.00 -0.36 -0.04 0.93 0.43 1xa8A1 ILE 96 HD13 -0.57 -0.00 -0.14 -0.04 0.88 0.13 1xa8A1 GLN 97 H -0.00 0.61 0.21 -0.55 8.47 8.74 1xa8A1 GLN 97 HA -0.11 0.11 0.74 -0.75 4.36 4.35 1xa8A1 GLN 97 HB2 -0.01 -0.00 0.18 -0.04 2.15 2.27 1xa8A1 GLN 97 HB3 -0.28 -0.06 -0.04 -0.04 2.02 1.60 1xa8A1 GLN 97 HG2 -0.08 -0.03 0.04 -0.04 2.40 2.29 1xa8A1 GLN 97 HG3 -0.03 0.14 -0.03 -0.04 2.39 2.44 1xa8A1 GLN 97 HE21 0.02 -0.06 0.04 -0.04 6.97 6.93 1xa8A1 GLN 97 HE22 0.00 0.19 0.06 -0.04 7.69 7.90 1xa8A1 ARG 98 H -0.14 0.16 0.20 -0.55 8.46 8.12 1xa8A1 ARG 98 HA -0.07 0.18 0.94 -0.75 4.34 4.63 1xa8A1 ARG 98 HB2 -0.17 -0.06 0.20 -0.04 1.90 1.83 1xa8A1 ARG 98 HB3 -0.13 0.05 0.05 -0.04 1.80 1.73 1xa8A1 ARG 98 HG2 0.04 -0.03 -0.13 -0.04 1.67 1.51 1xa8A1 ARG 98 HG3 -0.03 0.12 -0.13 -0.04 1.67 1.58 1xa8A1 ARG 98 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 1xa8A1 ARG 98 HD3 0.24 0.13 0.04 -0.04 3.22 3.59 1xa8A1 HIS 99 H -0.14 0.64 0.39 -0.55 8.41 8.76 1xa8A1 HIS 99 HA -0.25 0.26 0.84 -0.75 4.63 4.73 1xa8A1 HIS 99 HB2 -0.92 -0.06 0.15 -0.04 3.26 2.39 1xa8A1 HIS 99 HB3 -0.35 -0.00 -0.06 -0.04 3.20 2.74 1xa8A1 HIS 99 HD2 -0.49 0.16 -0.05 -0.04 6.97 6.53 1xa8A1 HIS 99 HE1 -0.01 0.01 -0.08 -0.04 7.75 7.63 1xa8A1 ARG 100 H -0.12 0.54 0.35 -0.55 8.46 8.67 1xa8A1 ARG 100 HA -0.13 0.15 0.97 -0.75 4.34 4.57 1xa8A1 ARG 100 HB2 -0.40 0.01 -0.34 -0.04 1.90 1.13 1xa8A1 ARG 100 HB3 -0.31 0.03 -0.21 -0.04 1.80 1.27 1xa8A1 ARG 100 HG2 -0.08 -0.08 -0.46 -0.04 1.67 1.00 1xa8A1 ARG 100 HG3 -0.05 0.01 -0.46 -0.04 1.67 1.14 1xa8A1 ARG 100 HD2 0.07 0.14 -0.14 -0.04 3.22 3.26 1xa8A1 ARG 100 HD3 -0.19 -0.06 -0.16 -0.04 3.22 2.78 1xa8A1 CYS 101 H -0.10 0.75 0.21 -0.55 8.50 8.81 1xa8A1 CYS 101 HA -0.03 0.24 0.77 -0.75 4.58 4.81 1xa8A1 CYS 101 HB2 -0.05 0.07 0.13 -0.04 2.97 3.09 1xa8A1 CYS 101 HB3 -0.07 -0.15 0.24 -0.04 2.97 2.95 1xa8A1 ARG 102 H -0.02 0.73 0.38 -0.55 8.46 9.00 1xa8A1 ARG 102 HA -0.01 0.12 0.31 -0.75 4.34 4.01 1xa8A1 ARG 102 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.94 1xa8A1 ARG 102 HB3 -0.02 0.10 0.10 -0.04 1.80 1.94 1xa8A1 ARG 102 HG2 -0.01 0.02 0.13 -0.04 1.67 1.77 1xa8A1 ARG 102 HG3 -0.00 -0.04 -0.10 -0.04 1.67 1.49 1xa8A1 ARG 102 HD2 -0.00 -0.03 -0.00 -0.04 3.22 3.14 1xa8A1 ARG 102 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.12 1xa8A1 ASP 103 H -0.01 -0.05 -0.16 -0.55 8.40 7.63 1xa8A1 ASP 103 HA 0.01 0.28 0.87 -0.75 4.63 5.03 1xa8A1 ASP 103 HB2 0.00 -0.08 0.06 -0.04 2.71 2.65 1xa8A1 ASP 103 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 1xa8A1 CYS 104 H -0.01 -0.09 -0.05 -0.55 8.50 7.81 1xa8A1 CYS 104 HA 0.03 0.33 0.96 -0.75 4.58 5.14 1xa8A1 CYS 104 HB2 0.02 0.10 0.08 -0.04 2.97 3.12 1xa8A1 CYS 104 HB3 0.01 0.03 -0.11 -0.04 2.97 2.86 1xa8A1 GLY 105 H -0.00 0.46 0.06 -0.55 8.43 8.40 1xa8A1 GLY 105 HA2 0.05 0.11 0.25 -0.51 4.01 3.91 1xa8A1 GLY 105 HA3 0.11 0.13 0.37 -0.51 4.01 4.12 1xa8A1 VAL 106 H -0.13 -0.10 -0.19 -0.55 8.24 7.26 1xa8A1 VAL 106 HA -1.35 0.15 0.42 -0.75 4.13 2.60 1xa8A1 VAL 106 HB -0.36 -0.19 0.09 -0.04 2.12 1.63 1xa8A1 VAL 106 HG13 -1.13 0.06 -0.12 -0.04 0.97 -0.27 1xa8A1 VAL 106 HG23 -0.26 0.03 -0.03 -0.04 0.95 0.65 1xa8A1 HIS 107 H -0.85 0.16 0.17 -0.55 8.41 7.35 1xa8A1 HIS 107 HA -0.12 0.09 0.54 -0.75 4.63 4.38 1xa8A1 HIS 107 HB2 0.13 -0.05 0.13 -0.04 3.26 3.44 1xa8A1 HIS 107 HB3 0.10 0.03 -0.07 -0.04 3.20 3.21 1xa8A1 HIS 107 HD2 -0.01 0.15 -0.10 -0.04 6.97 6.96 1xa8A1 HIS 107 HE1 0.07 0.15 0.01 -0.04 7.75 7.93 1xa8A1 MET 108 H -0.04 0.72 0.45 -0.55 8.47 9.06 1xa8A1 MET 108 HA 0.00 0.19 0.77 -0.75 4.52 4.73 1xa8A1 MET 108 HB2 0.08 -0.00 -0.05 -0.04 2.15 2.14 1xa8A1 MET 108 HB3 0.08 -0.00 -0.09 -0.04 2.03 1.97 1xa8A1 MET 108 HG2 -0.07 0.03 -0.17 -0.04 2.63 2.38 1xa8A1 MET 108 HG3 -0.01 -0.06 -0.16 -0.04 2.56 2.29 1xa8A1 MET 108 HE3 -0.02 -0.00 -0.36 -0.04 2.10 1.67 1xa8A1 TYR 109 H -0.07 0.31 0.28 -0.55 8.29 8.27 1xa8A1 TYR 109 HA 0.01 0.22 0.27 -0.75 4.56 4.30 1xa8A1 TYR 109 HB2 -0.01 -0.02 0.02 -0.04 3.06 3.01 1xa8A1 TYR 109 HB3 -0.04 0.13 0.11 -0.04 2.98 3.14 1xa8A1 TYR 109 HD2 -0.08 -0.01 -0.34 -0.04 7.15 6.67 1xa8A1 TYR 109 HE2 -0.31 -0.00 -0.12 -0.04 6.85 6.38 1xa8A1 GLY 110 H 0.20 0.40 0.29 -0.55 8.43 8.77 1xa8A1 GLY 110 HA2 0.06 0.27 0.98 -0.51 4.01 4.81 1xa8A1 GLY 110 HA3 0.10 -0.01 0.30 -0.51 4.01 3.88 1xa8A1 ARG 111 H 0.13 0.70 0.25 -0.55 8.46 8.99 1xa8A1 ARG 111 HA 0.17 0.17 0.92 -0.75 4.34 4.85 1xa8A1 ARG 111 HB2 0.29 -0.01 -0.08 -0.04 1.90 2.06 1xa8A1 ARG 111 HB3 0.25 -0.01 0.04 -0.04 1.80 2.04 1xa8A1 ARG 111 HG2 0.13 -0.02 -0.39 -0.04 1.67 1.35 1xa8A1 ARG 111 HG3 0.09 -0.03 -0.01 -0.04 1.67 1.68 1xa8A1 ARG 111 HD2 0.19 -0.02 -0.09 -0.04 3.22 3.26 1xa8A1 ARG 111 HD3 0.10 0.02 -0.10 -0.04 3.22 3.20 1xa8A1 ILE 112 H 0.08 0.23 0.13 -0.55 8.25 8.13 1xa8A1 ILE 112 HA 0.03 0.31 1.13 -0.75 4.18 4.90 1xa8A1 ILE 112 HB 0.06 0.04 0.08 -0.04 1.89 2.02 1xa8A1 ILE 112 HG12 -0.30 0.06 -0.21 -0.04 1.49 1.00 1xa8A1 ILE 112 HG13 0.01 -0.10 -0.39 -0.04 1.21 0.70 1xa8A1 ILE 112 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 1xa8A1 ILE 112 HD13 0.09 0.02 -0.15 -0.04 0.88 0.80 1xa8A1 GLU 113 H 0.09 0.25 0.18 -0.55 8.60 8.57 1xa8A1 GLU 113 HA 0.25 0.17 0.65 -0.75 4.29 4.60 1xa8A1 GLU 113 HB2 0.08 0.05 0.08 -0.04 2.09 2.26 1xa8A1 GLU 113 HB3 0.10 -0.00 0.09 -0.04 1.99 2.13 1xa8A1 GLU 113 HG2 0.11 -0.02 -0.16 -0.04 2.34 2.23 1xa8A1 GLU 113 HG3 0.08 0.03 -0.02 -0.04 2.34 2.39 1xa8A1 ASN 114 H 0.11 0.10 0.04 -0.55 8.53 8.24 1xa8A1 ASN 114 HA 0.01 0.09 0.66 -0.75 4.76 4.78 1xa8A1 ASN 114 HB2 0.07 0.09 0.11 -0.04 2.88 3.11 1xa8A1 ASN 114 HB3 0.14 -0.00 0.17 -0.04 2.79 3.06 1xa8A1 ASN 114 HD21 0.05 0.06 -0.06 -0.04 7.03 7.04 1xa8A1 ASN 114 HD22 0.09 0.05 -0.01 -0.04 7.74 7.84 1xa8A1 ARG 115 H -0.17 0.19 0.22 -0.55 8.46 8.15 1xa8A1 ARG 115 HA -1.31 0.12 0.39 -0.75 4.34 2.78 1xa8A1 ARG 115 HB2 -0.20 -0.02 0.08 -0.04 1.90 1.73 1xa8A1 ARG 115 HB3 -0.38 0.03 0.12 -0.04 1.80 1.53 1xa8A1 ARG 115 HG2 -0.44 0.08 0.06 -0.04 1.67 1.33 1xa8A1 ARG 115 HG3 -0.16 -0.01 0.10 -0.04 1.67 1.56 1xa8A1 ARG 115 HD2 -0.27 0.00 0.02 -0.04 3.22 2.93 1xa8A1 ARG 115 HD3 -0.05 -0.00 0.03 -0.04 3.22 3.16 1xa8A1 ASP 116 H -0.03 -0.05 -0.36 -0.55 8.40 7.42 1xa8A1 ASP 116 HA 0.08 0.25 0.70 -0.75 4.63 4.90 1xa8A1 ASP 116 HB2 0.03 -0.05 -0.03 -0.04 2.71 2.62 1xa8A1 ASP 116 HB3 0.05 0.05 0.05 -0.04 2.70 2.81 1xa8A1 HIS 117 H 0.17 0.20 -0.23 -0.55 8.41 8.00 1xa8A1 HIS 117 HA -0.01 0.09 0.39 -0.75 4.63 4.34 1xa8A1 HIS 117 HB2 0.06 -0.04 0.10 -0.04 3.26 3.35 1xa8A1 HIS 117 HB3 0.14 0.06 0.03 -0.04 3.20 3.38 1xa8A1 HIS 117 HD2 0.03 0.00 0.02 -0.04 6.97 6.98 1xa8A1 HIS 117 HE1 0.01 0.02 -0.08 -0.04 7.75 7.66 1xa8A1 PRO 118 HA -1.13 0.18 0.48 -0.51 4.44 3.46 1xa8A1 PRO 118 HB2 -0.70 -0.01 -0.03 -0.04 2.28 1.50 1xa8A1 PRO 118 HB3 -0.56 0.06 0.15 -0.04 2.02 1.63 1xa8A1 PRO 118 HG2 -0.68 -0.03 0.06 -0.04 2.03 1.33 1xa8A1 PRO 118 HG3 -0.38 0.08 0.11 -0.04 2.03 1.80 1xa8A1 PRO 118 HD2 -1.04 0.01 0.21 -0.04 3.68 2.82 1xa8A1 PRO 118 HD3 -0.32 0.23 0.18 -0.04 3.65 3.70 1xa8A1 PHE 119 H 0.72 0.03 -0.40 -0.55 8.34 8.14 1xa8A1 PHE 119 HA 0.10 0.29 0.90 -0.75 4.62 5.16 1xa8A1 PHE 119 HB2 0.29 -0.04 -0.02 -0.04 3.15 3.34 1xa8A1 PHE 119 HB3 0.22 0.02 0.10 -0.04 3.06 3.36 1xa8A1 PHE 119 HD2 0.25 0.11 -0.10 -0.04 7.28 7.50 1xa8A1 PHE 119 HE2 0.11 -0.02 -0.10 -0.04 7.38 7.34 1xa8A1 PHE 119 HZ 0.02 -0.06 -0.08 -0.04 7.32 7.16 1xa8A1 TYR 120 H 0.31 0.47 -0.35 -0.55 8.29 8.17 1xa8A1 TYR 120 HA 0.11 0.01 0.46 -0.75 4.56 4.38 1xa8A1 TYR 120 HB2 0.12 0.06 0.04 -0.04 3.06 3.24 1xa8A1 TYR 120 HB3 0.11 0.10 0.03 -0.04 2.98 3.18 1xa8A1 TYR 120 HD2 0.07 0.03 -0.24 -0.04 7.15 6.97 1xa8A1 TYR 120 HE2 0.05 -0.00 -0.06 -0.04 6.85 6.81 1xa8A1 GLY 121 H -0.77 0.17 0.15 -0.55 8.43 7.44 1xa8A1 GLY 121 HA2 -0.34 -0.05 0.41 -0.51 4.01 3.52 1xa8A1 GLY 121 HA3 -0.12 0.21 0.79 -0.51 4.01 4.38 1xa8A1 LEU 122 H -0.02 0.50 -0.19 -0.55 8.37 8.11 1xa8A1 LEU 122 HA -0.08 0.14 0.76 -0.75 4.35 4.41 1xa8A1 LEU 122 HB2 0.01 0.22 0.06 -0.04 1.64 1.89 1xa8A1 LEU 122 HB3 -0.26 -0.00 -0.09 -0.04 1.64 1.25 1xa8A1 LEU 122 HG -0.21 -0.04 -0.14 -0.04 1.64 1.21 1xa8A1 LEU 122 HD13 -0.04 -0.02 -0.28 -0.04 0.93 0.54 1xa8A1 LEU 122 HD23 0.02 0.01 -0.12 -0.04 0.89 0.76 1xa8A1 ASP 123 H -0.07 0.70 0.31 -0.55 8.40 8.80 1xa8A1 ASP 123 HA 0.14 0.24 0.90 -0.75 4.63 5.15 1xa8A1 ASP 123 HB2 -0.02 0.08 0.02 -0.04 2.71 2.75 1xa8A1 ASP 123 HB3 0.06 -0.02 -0.04 -0.04 2.70 2.67 1xa8A1 PHE 124 H 0.27 0.38 0.33 -0.55 8.34 8.77 1xa8A1 PHE 124 HA -0.05 0.41 0.87 -0.75 4.62 5.10 1xa8A1 PHE 124 HB2 0.00 -0.07 0.14 -0.04 3.15 3.19 1xa8A1 PHE 124 HB3 -0.06 -0.02 -0.05 -0.04 3.06 2.89 1xa8A1 PHE 124 HD2 0.03 0.05 -0.15 -0.04 7.28 7.16 1xa8A1 PHE 124 HE2 0.09 0.02 -0.15 -0.04 7.38 7.31 1xa8A1 PHE 124 HZ -0.02 -0.05 -0.13 -0.04 7.32 7.08 1xa8A1 VAL 125 H -0.12 0.47 0.25 -0.55 8.24 8.29 1xa8A1 VAL 125 HA -0.13 0.16 0.72 -0.75 4.13 4.12 1xa8A1 VAL 125 HB -0.14 0.03 -0.18 -0.04 2.12 1.79 1xa8A1 VAL 125 HG13 -0.00 0.03 -0.28 -0.04 0.97 0.68 1xa8A1 VAL 125 HG23 -0.12 -0.00 -0.24 -0.04 0.95 0.55 1xa8A1 HIS 126 H -0.09 0.29 0.07 -0.55 8.41 8.13 1xa8A1 HIS 126 HA -0.07 0.24 0.90 -0.75 4.63 4.96 1xa8A1 HIS 126 HB2 0.01 0.02 0.23 -0.04 3.26 3.49 1xa8A1 HIS 126 HB3 0.14 0.02 0.15 -0.04 3.20 3.46 1xa8A1 HIS 126 HD2 0.07 0.22 -0.00 -0.04 6.97 7.21 1xa8A1 HIS 126 HE1 0.08 -0.04 -0.15 -0.04 7.75 7.60 1xa8A1 THR 127 H -0.23 0.27 0.04 -0.55 8.28 7.80 1xa8A1 THR 127 HA -0.63 0.09 0.18 -0.75 4.39 3.28 1xa8A1 THR 127 HB -1.97 0.04 0.07 -0.04 4.32 2.42 1xa8A1 THR 127 HG23 -0.74 0.01 -0.15 -0.04 1.22 0.30 1xa8A1 GLU 128 H -0.08 0.04 -0.40 -0.55 8.60 7.61 1xa8A1 GLU 128 HA -0.04 0.19 0.67 -0.75 4.29 4.36 1xa8A1 GLU 128 HB2 0.12 0.04 0.09 -0.04 2.09 2.29 1xa8A1 GLU 128 HB3 0.09 -0.05 0.07 -0.04 1.99 2.06 1xa8A1 GLU 128 HG2 0.16 -0.02 -0.12 -0.04 2.34 2.32 1xa8A1 GLU 128 HG3 0.19 0.05 -0.27 -0.04 2.34 2.26 1xa8A1 LEU 129 H -0.12 0.43 -0.17 -0.55 8.37 7.96 1xa8A1 LEU 129 HA -0.18 0.13 0.53 -0.75 4.35 4.08 1xa8A1 LEU 129 HB2 -0.15 -0.01 0.07 -0.04 1.64 1.51 1xa8A1 LEU 129 HB3 -0.25 0.13 0.18 -0.04 1.64 1.66 1xa8A1 LEU 129 HG -0.02 -0.00 0.08 -0.04 1.64 1.65 1xa8A1 LEU 129 HD13 -0.21 -0.04 0.00 -0.04 0.93 0.64 1xa8A1 LEU 129 HD23 -0.29 0.00 -0.04 -0.04 0.89 0.52 1xa8A1 SER 130 H -0.15 0.21 -0.58 -0.55 8.46 7.39 1xa8A1 SER 130 HA 0.11 0.25 1.04 -0.75 4.49 5.14 1xa8A1 SER 130 HB2 0.09 -0.07 -0.06 -0.04 3.95 3.88 1xa8A1 SER 130 HB3 -0.11 0.27 0.12 -0.04 3.93 4.17 1xa8A1 ASP 131 H 0.23 0.13 0.18 -0.55 8.40 8.40 1xa8A1 ASP 131 HA 0.15 0.19 0.68 -0.75 4.63 4.89 1xa8A1 ASP 131 HB2 0.17 -0.04 0.11 -0.04 2.71 2.90 1xa8A1 ASP 131 HB3 0.13 -0.02 0.07 -0.04 2.70 2.84 1xa8A1 GLU 132 H 0.33 0.00 -0.05 -0.55 8.60 8.34 1xa8A1 GLU 132 HA 0.16 0.09 0.74 -0.75 4.29 4.53 1xa8A1 GLU 132 HB2 0.41 -0.03 0.00 -0.04 2.09 2.43 1xa8A1 GLU 132 HB3 0.23 0.14 0.07 -0.04 1.99 2.39 1xa8A1 GLU 132 HG2 0.09 0.07 0.07 -0.04 2.34 2.53 1xa8A1 GLU 132 HG3 0.14 0.00 0.01 -0.04 2.34 2.44 1xa8A1 ASP 133 H 0.11 0.10 0.15 -0.55 8.40 8.21 1xa8A1 ASP 133 HA 0.13 0.15 0.71 -0.75 4.63 4.86 1xa8A1 ASP 133 HB2 0.04 -0.03 0.08 -0.04 2.71 2.75 1xa8A1 ASP 133 HB3 0.01 0.06 0.05 -0.04 2.70 2.78 1xa8A1 GLY 134 H -0.12 0.24 0.06 -0.55 8.43 8.06 1xa8A1 GLY 134 HA2 -0.25 0.06 0.27 -0.51 4.01 3.58 1xa8A1 GLY 134 HA3 -0.61 0.19 0.90 -0.51 4.01 3.98 1xa8A1 TRP 135 H -0.27 0.08 -0.09 -0.55 7.97 7.15 1xa8A1 TRP 135 HA -0.58 0.00 0.38 -0.75 4.62 3.67 1xa8A1 TRP 135 HB2 -0.18 0.07 -0.05 -0.04 3.23 3.03 1xa8A1 TRP 135 HB3 -0.14 -0.05 0.05 -0.04 3.23 3.05 1xa8A1 TRP 135 HD1 -0.17 0.03 -0.06 -0.04 7.22 6.99 1xa8A1 TRP 135 HE1 0.11 0.06 -0.08 -0.04 10.20 10.25 1xa8A1 TRP 135 HE3 0.08 -0.11 0.01 -0.04 7.59 7.52 1xa8A1 TRP 135 HZ2 0.18 -0.08 -0.21 -0.04 7.44 7.29 1xa8A1 TRP 135 HZ3 0.12 0.11 -0.04 -0.04 7.13 7.28 1xa8A1 TRP 135 HH2 0.10 0.02 -0.12 -0.04 7.19 7.16 1xa8A1 SER 136 H 0.11 -0.00 0.14 -0.55 8.46 8.17 1xa8A1 SER 136 HA 0.00 0.01 0.60 -0.75 4.49 4.35 1xa8A1 SER 136 HB2 0.05 -0.12 -0.09 -0.04 3.95 3.75 1xa8A1 SER 136 HB3 0.01 0.03 -0.01 -0.04 3.93 3.92 1xa8A1 ALA 137 H 0.01 0.03 0.16 -0.55 8.40 8.05 1xa8A1 ALA 137 HA 0.00 0.15 0.58 -0.75 4.34 4.32 1xa8A1 ALA 137 HB3 0.00 0.06 0.07 -0.04 1.41 1.50 1xa8A1 PRO 138 HA -0.05 -0.01 -0.24 -0.51 4.44 3.64 1xa8A1 PRO 138 HB2 -0.07 0.06 -0.18 -0.04 2.28 2.05 1xa8A1 PRO 138 HB3 -0.11 -0.08 -0.19 -0.04 2.02 1.60 1xa8A1 PRO 138 HG2 -0.04 0.10 -0.04 -0.04 2.03 2.01 1xa8A1 PRO 138 HG3 -0.07 -0.01 -0.08 -0.04 2.03 1.82 1xa8A1 PRO 138 HD2 -0.02 0.16 0.12 -0.04 3.68 3.90 1xa8A1 PRO 138 HD3 -0.03 0.13 0.10 -0.04 3.65 3.81 1xa8A1 GLU 139 H -0.08 0.36 0.35 -0.55 8.60 8.68 1xa8A1 GLU 139 HA 0.09 0.26 0.88 -0.75 4.29 4.76 1xa8A1 GLU 139 HB2 0.27 0.03 0.15 -0.04 2.09 2.50 1xa8A1 GLU 139 HB3 0.32 -0.08 0.08 -0.04 1.99 2.27 1xa8A1 GLU 139 HG2 0.10 -0.01 0.03 -0.04 2.34 2.43 1xa8A1 GLU 139 HG3 0.07 0.21 -0.16 -0.04 2.34 2.42 1xa8A1 PHE 140 H -0.19 0.15 0.27 -0.55 8.34 8.02 1xa8A1 PHE 140 HA 0.06 0.05 0.59 -0.75 4.62 4.56 1xa8A1 PHE 140 HB2 0.29 0.18 0.13 -0.04 3.15 3.72 1xa8A1 PHE 140 HB3 0.18 0.10 -0.11 -0.04 3.06 3.19 1xa8A1 PHE 140 HD2 0.16 0.12 -0.30 -0.04 7.28 7.22 1xa8A1 PHE 140 HE2 -0.06 -0.02 -0.08 -0.04 7.38 7.19 1xa8A1 PHE 140 HZ -0.40 0.02 -0.05 -0.04 7.32 6.85 1xa8A1 ALA 141 H 0.23 0.65 0.04 -0.55 8.40 8.77 1xa8A1 ALA 141 HA 0.04 0.30 0.98 -0.75 4.34 4.91 1xa8A1 ALA 141 HB3 -0.08 -0.01 -0.03 -0.04 1.41 1.24 1xa8A1 ALA 142 H 0.31 0.58 0.39 -0.55 8.40 9.14 1xa8A1 ALA 142 HA 0.24 0.27 0.97 -0.75 4.34 5.07 1xa8A1 ALA 142 HB3 0.39 -0.02 0.03 -0.04 1.41 1.77 1xa8A1 PHE 143 H -0.34 0.53 0.06 -0.55 8.34 8.04 1xa8A1 PHE 143 HA 0.11 0.16 0.19 -0.75 4.62 4.34 1xa8A1 PHE 143 HB2 0.11 -0.19 -0.06 -0.04 3.15 2.97 1xa8A1 PHE 143 HB3 0.07 -0.01 0.13 -0.04 3.06 3.21 1xa8A1 PHE 143 HD2 0.13 0.02 -0.07 -0.04 7.28 7.32 1xa8A1 PHE 143 HE2 0.11 0.04 -0.05 -0.04 7.38 7.44 1xa8A1 PHE 143 HZ 0.09 0.02 -0.06 -0.04 7.32 7.34 1xa8A1 VAL 144 H 0.16 0.47 -0.09 -0.55 8.24 8.24 1xa8A1 VAL 144 HA 0.33 0.13 0.30 -0.75 4.13 4.14 1xa8A1 VAL 144 HB 0.11 -0.07 -0.14 -0.04 2.12 1.98 1xa8A1 VAL 144 HG13 0.19 0.01 -0.20 -0.04 0.97 0.93 1xa8A1 VAL 144 HG23 0.19 0.04 -0.18 -0.04 0.95 0.96 1xa8A1 SER 145 H 0.10 0.07 -0.09 -0.55 8.46 7.99 1xa8A1 SER 145 HA 0.05 0.11 0.42 -0.75 4.49 4.31 1xa8A1 SER 145 HB2 0.04 0.04 0.06 -0.04 3.95 4.05 1xa8A1 SER 145 HB3 0.05 0.01 0.07 -0.04 3.93 4.02 1xa8A1 SER 146 H 0.11 0.19 -0.55 -0.55 8.46 7.67 1xa8A1 SER 146 HA 0.03 0.01 0.29 -0.75 4.49 4.07 1xa8A1 SER 146 HB2 0.12 0.26 -0.15 -0.04 3.95 4.14 1xa8A1 SER 146 HB3 0.01 -0.02 -0.11 -0.04 3.93 3.77 1xa8A1 ILE 147 H -0.06 0.32 -0.38 -0.55 8.25 7.58 1xa8A1 ILE 147 HA -0.14 0.18 0.35 -0.75 4.18 3.82 1xa8A1 ILE 147 HB -0.21 0.00 0.06 -0.04 1.89 1.70 1xa8A1 ILE 147 HG12 -0.06 0.37 0.13 -0.04 1.49 1.89 1xa8A1 ILE 147 HG13 -0.06 -0.09 -0.10 -0.04 1.21 0.92 1xa8A1 ILE 147 HG23 -0.61 0.04 0.11 -0.04 0.93 0.42 1xa8A1 ILE 147 HD13 -0.06 -0.03 -0.05 -0.04 0.88 0.70 1xa8A1 ILE 148 H -0.03 0.28 -0.13 -0.55 8.25 7.82 1xa8A1 ILE 148 HA -0.03 0.20 0.60 -0.75 4.18 4.20 1xa8A1 ILE 148 HB -0.00 0.05 0.07 -0.04 1.89 1.97 1xa8A1 ILE 148 HG12 -0.00 0.05 -0.02 -0.04 1.49 1.47 1xa8A1 ILE 148 HG13 0.00 0.06 0.11 -0.04 1.21 1.34 1xa8A1 ILE 148 HG23 -0.01 0.01 0.01 -0.04 0.93 0.90 1xa8A1 ILE 148 HD13 0.01 -0.03 0.06 -0.04 0.88 0.88 1xa8A1 GLU 149 H -0.02 0.49 -0.29 -0.55 8.60 8.22 1xa8A1 GLU 149 HA -0.02 0.04 0.41 -0.75 4.29 3.96 1xa8A1 GLU 149 HB2 -0.02 0.14 0.15 -0.04 2.09 2.32 1xa8A1 GLU 149 HB3 -0.02 -0.04 0.13 -0.04 1.99 2.02 1xa8A1 GLU 149 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.30 1xa8A1 GLU 149 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1xa8A1 SER 150 H -0.05 0.31 -0.32 -0.55 8.46 7.85 1xa8A1 SER 150 HA -0.05 0.11 0.80 -0.75 4.49 4.60 1xa8A1 SER 150 HB2 -0.09 0.10 0.11 -0.04 3.95 4.02 1xa8A1 SER 150 HB3 -0.08 -0.02 0.18 -0.04 3.93 3.98 1xa8A1 GLY 151 H -0.04 0.42 -0.38 -0.55 8.43 7.89 1xa8A1 GLY 151 HA2 -0.02 0.02 0.22 -0.51 4.01 3.71 1xa8A1 GLY 151 HA3 -0.03 0.03 0.12 -0.51 4.01 3.61 1xa8A1 VAL 152 H -0.05 0.36 -0.11 -0.55 8.24 7.89 1xa8A1 VAL 152 HA -0.03 0.08 0.71 -0.75 4.13 4.13 1xa8A1 VAL 152 HB -0.05 -0.08 -0.29 -0.04 2.12 1.66 1xa8A1 VAL 152 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 1xa8A1 VAL 152 HG23 -0.07 0.04 -0.05 -0.04 0.95 0.84 1xa8A1 ASP 153 H -0.01 0.14 0.14 -0.55 8.40 8.12 1xa8A1 ASP 153 HA -0.01 0.18 0.50 -0.75 4.63 4.54 1xa8A1 ASP 153 HB2 -0.01 0.12 0.15 -0.04 2.71 2.92 1xa8A1 ASP 153 HB3 -0.00 -0.07 0.14 -0.04 2.70 2.72 1xa8A1 PRO 154 HA 0.00 0.07 0.39 -0.51 4.44 4.40 1xa8A1 PRO 154 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 1xa8A1 PRO 154 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 1xa8A1 PRO 154 HG2 -0.00 -0.02 0.09 -0.04 2.03 2.05 1xa8A1 PRO 154 HG3 -0.00 0.08 0.09 -0.04 2.03 2.16 1xa8A1 PRO 154 HD2 -0.00 0.08 0.28 -0.04 3.68 3.99 1xa8A1 PRO 154 HD3 -0.00 0.28 0.26 -0.04 3.65 4.14 1xa8A1 SER 155 H 0.00 0.14 -0.22 -0.55 8.46 7.84 1xa8A1 SER 155 HA 0.00 0.10 0.69 -0.75 4.49 4.53 1xa8A1 SER 155 HB2 0.00 0.03 0.10 -0.04 3.95 4.03 1xa8A1 SER 155 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 1xa8A1 ARG 156 H 0.00 0.64 -0.16 -0.55 8.46 8.39 1xa8A1 ARG 156 HA 0.01 0.14 0.80 -0.75 4.34 4.54 1xa8A1 ARG 156 HB2 0.01 0.00 0.10 -0.04 1.90 1.97 1xa8A1 ARG 156 HB3 0.02 0.00 0.12 -0.04 1.80 1.89 1xa8A1 ARG 156 HG2 0.01 -0.00 -0.04 -0.04 1.67 1.59 1xa8A1 ARG 156 HG3 0.00 0.00 0.03 -0.04 1.67 1.66 1xa8A1 ARG 156 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 1xa8A1 ARG 156 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1xa8A1 MET 157 H 0.01 0.33 -0.46 -0.55 8.47 7.81 1xa8A1 MET 157 HA 0.04 0.09 0.15 -0.75 4.52 4.05 1xa8A1 MET 157 HB2 0.02 0.16 0.10 -0.04 2.15 2.38 1xa8A1 MET 157 HB3 0.03 -0.04 0.01 -0.04 2.03 1.98 1xa8A1 MET 157 HG2 0.01 0.01 0.02 -0.04 2.63 2.64 1xa8A1 MET 157 HG3 0.02 -0.01 0.02 -0.04 2.56 2.55 1xa8A1 MET 157 HE3 0.06 0.02 -0.09 -0.04 2.10 2.05 1xa8A1 GLU 158 H 0.01 0.22 -0.20 -0.55 8.60 8.08 1xa8A1 GLU 158 HA -0.00 0.09 0.37 -0.75 4.29 3.99 1xa8A1 GLU 158 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 1xa8A1 GLU 158 HB3 -0.01 0.05 0.04 -0.04 1.99 2.03 1xa8A1 GLU 158 HG2 -0.02 -0.02 -0.14 -0.04 2.34 2.12 1xa8A1 GLU 158 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.31 1xa8A1 ALA 159 H 0.01 0.16 -0.21 -0.55 8.40 7.81 1xa8A1 ALA 159 HA -0.01 0.05 0.36 -0.75 4.34 3.98 1xa8A1 ALA 159 HB3 0.01 0.06 0.05 -0.04 1.41 1.49 1xa8A1 ILE 160 H 0.03 0.33 -0.17 -0.55 8.25 7.88 1xa8A1 ILE 160 HA 0.04 0.10 0.49 -0.75 4.18 4.06 1xa8A1 ILE 160 HB 0.07 -0.01 0.04 -0.04 1.89 1.96 1xa8A1 ILE 160 HG12 0.11 0.03 -0.01 -0.04 1.49 1.59 1xa8A1 ILE 160 HG13 0.05 0.05 0.02 -0.04 1.21 1.30 1xa8A1 ILE 160 HG23 0.22 -0.00 -0.21 -0.04 0.93 0.89 1xa8A1 ILE 160 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.77 1xa8A1 ARG 161 H 0.02 0.50 -0.16 -0.55 8.46 8.27 1xa8A1 ARG 161 HA -0.02 0.05 0.61 -0.75 4.34 4.23 1xa8A1 ARG 161 HB2 -0.01 0.08 0.08 -0.04 1.90 2.01 1xa8A1 ARG 161 HB3 -0.03 -0.03 0.00 -0.04 1.80 1.71 1xa8A1 ARG 161 HG2 0.02 -0.06 -0.02 -0.04 1.67 1.58 1xa8A1 ARG 161 HG3 0.03 0.19 0.05 -0.04 1.67 1.90 1xa8A1 ARG 161 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 1xa8A1 ARG 161 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 1xa8A1 ALA 162 H -0.02 0.41 -0.21 -0.55 8.40 8.04 1xa8A1 ALA 162 HA -0.03 0.02 0.47 -0.75 4.34 4.04 1xa8A1 ALA 162 HB3 -0.06 0.03 0.04 -0.04 1.41 1.37 1xa8A1 ARG 163 H -0.01 0.39 -0.32 -0.55 8.46 7.97 1xa8A1 ARG 163 HA 0.02 0.02 0.41 -0.75 4.34 4.04 1xa8A1 ARG 163 HB2 0.02 0.02 0.08 -0.04 1.90 1.97 1xa8A1 ARG 163 HB3 -0.00 0.07 0.11 -0.04 1.80 1.94 1xa8A1 ARG 163 HG2 -0.01 -0.03 -0.21 -0.04 1.67 1.38 1xa8A1 ARG 163 HG3 -0.02 -0.04 -0.28 -0.04 1.67 1.29 1xa8A1 ARG 163 HD2 0.02 0.05 0.04 -0.04 3.22 3.28 1xa8A1 ARG 163 HD3 0.00 0.09 -0.03 -0.04 3.22 3.25 1xa8A1 LEU 164 H -0.05 0.43 -0.19 -0.55 8.37 8.01 1xa8A1 LEU 164 HA -0.11 -0.01 0.41 -0.75 4.35 3.89 1xa8A1 LEU 164 HB2 -0.08 0.07 0.21 -0.04 1.64 1.80 1xa8A1 LEU 164 HB3 -0.11 0.28 0.05 -0.04 1.64 1.81 1xa8A1 LEU 164 HG -0.19 0.14 0.06 -0.04 1.64 1.61 1xa8A1 LEU 164 HD13 -0.19 -0.04 -0.06 -0.04 0.93 0.60 1xa8A1 LEU 164 HD23 -0.44 -0.02 -0.06 -0.04 0.89 0.33 1xa8A1 ARG 165 H -0.04 0.47 -0.20 -0.55 8.46 8.14 1xa8A1 ARG 165 HA -0.03 -0.04 0.16 -0.75 4.34 3.68 1xa8A1 ARG 165 HB2 -0.02 0.09 0.08 -0.04 1.90 2.01 1xa8A1 ARG 165 HB3 -0.02 -0.04 -0.03 -0.04 1.80 1.67 1xa8A1 ARG 165 HG2 -0.06 -0.07 0.01 -0.04 1.67 1.50 1xa8A1 ARG 165 HG3 -0.05 0.31 0.12 -0.04 1.67 2.00 1xa8A1 ARG 165 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1xa8A1 ARG 165 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.12 1xa8A1 GLU 166 H 0.00 0.48 -0.16 -0.55 8.60 8.38 1xa8A1 GLU 166 HA 0.02 -0.00 0.57 -0.75 4.29 4.13 1xa8A1 GLU 166 HB2 0.02 0.19 0.01 -0.04 2.09 2.27 1xa8A1 GLU 166 HB3 0.03 -0.05 -0.02 -0.04 1.99 1.90 1xa8A1 GLU 166 HG2 0.13 -0.09 0.06 -0.04 2.34 2.40 1xa8A1 GLU 166 HG3 0.06 0.37 0.11 -0.04 2.34 2.84 1xa8A1 LEU 167 H -0.02 0.48 -0.30 -0.55 8.37 7.98 1xa8A1 LEU 167 HA -0.01 0.13 0.83 -0.75 4.35 4.56 1xa8A1 LEU 167 HB2 -0.04 0.12 0.11 -0.04 1.64 1.79 1xa8A1 LEU 167 HB3 -0.03 -0.07 0.10 -0.04 1.64 1.60 1xa8A1 LEU 167 HG -0.02 0.08 -0.04 -0.04 1.64 1.61 1xa8A1 LEU 167 HD13 -0.05 -0.05 -0.12 -0.04 0.93 0.67 1xa8A1 LEU 167 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 1xa8A1 GLY 168 H -0.01 0.33 -0.49 -0.55 8.43 7.72 1xa8A1 GLY 168 HA2 0.01 0.01 0.26 -0.51 4.01 3.78 1xa8A1 GLY 168 HA3 0.01 0.07 0.51 -0.51 4.01 4.09 1xa8A1 LEU 169 H -0.03 0.45 -0.35 -0.55 8.37 7.90 1xa8A1 LEU 169 HA 0.04 0.24 0.60 -0.75 4.35 4.48 1xa8A1 LEU 169 HB2 -0.09 0.01 -0.02 -0.04 1.64 1.50 1xa8A1 LEU 169 HB3 -0.06 -0.13 -0.34 -0.04 1.64 1.07 1xa8A1 LEU 169 HG -0.03 0.14 -0.45 -0.04 1.64 1.25 1xa8A1 LEU 169 HD13 -0.09 -0.02 -0.14 -0.04 0.93 0.64 1xa8A1 LEU 169 HD23 -0.02 0.04 -0.48 -0.04 0.89 0.39 1xa8A1 GLU 170 H 0.06 0.31 0.00 -0.55 8.60 8.43 1xa8A1 GLU 170 HA -0.12 0.07 0.27 -0.75 4.29 3.76 1xa8A1 GLU 170 HB2 0.00 0.06 0.11 -0.04 2.09 2.22 1xa8A1 GLU 170 HB3 -0.01 -0.07 0.15 -0.04 1.99 2.01 1xa8A1 GLU 170 HG2 -0.06 -0.05 -0.00 -0.04 2.34 2.18 1xa8A1 GLU 170 HG3 -0.55 0.08 -0.13 -0.04 2.34 1.69 1xa8A1 PRO 171 HA -0.12 0.12 0.74 -0.51 4.44 4.67 1xa8A1 PRO 171 HB2 -0.06 -0.06 -0.06 -0.04 2.28 2.06 1xa8A1 PRO 171 HB3 -0.06 0.05 0.08 -0.04 2.02 2.04 1xa8A1 PRO 171 HG2 -0.11 -0.02 0.12 -0.04 2.03 1.97 1xa8A1 PRO 171 HG3 -0.08 0.11 0.15 -0.04 2.03 2.17 1xa8A1 PRO 171 HD2 -0.19 0.05 0.21 -0.04 3.68 3.71 1xa8A1 PRO 171 HD3 -0.12 0.20 0.18 -0.04 3.65 3.87 1xa8A1 TYR 172 H 0.05 0.55 0.26 -0.55 8.29 8.59 1xa8A1 TYR 172 HA -0.01 0.10 0.71 -0.75 4.56 4.60 1xa8A1 TYR 172 HB2 0.00 0.12 -0.00 -0.04 3.06 3.15 1xa8A1 TYR 172 HB3 -0.09 -0.07 -0.13 -0.04 2.98 2.65 1xa8A1 TYR 172 HD2 0.03 0.01 -0.04 -0.04 7.15 7.12 1xa8A1 TYR 172 HE2 -0.04 0.00 -0.01 -0.04 6.85 6.76 1xa8A1 ASP 173 H 0.08 0.25 0.13 -0.55 8.40 8.31 1xa8A1 ASP 173 HA 0.05 -0.11 0.75 -0.75 4.63 4.57 1xa8A1 ASP 173 HB2 0.03 0.08 0.10 -0.04 2.71 2.87 1xa8A1 ASP 173 HB3 0.04 0.02 0.18 -0.04 2.70 2.90 1xa8A1 ALA 174 H -0.08 0.09 -0.29 -0.55 8.40 7.57 1xa8A1 ALA 174 HA -0.93 0.14 0.56 -0.75 4.34 3.35 1xa8A1 ALA 174 HB3 -0.14 0.05 0.08 -0.04 1.41 1.36 1xa8A1 LEU 175 H -0.23 0.14 0.08 -0.55 8.37 7.81 1xa8A1 LEU 175 HA -0.04 0.21 0.87 -0.75 4.35 4.63 1xa8A1 LEU 175 HB2 -0.06 0.02 -0.00 -0.04 1.64 1.55 1xa8A1 LEU 175 HB3 -0.06 -0.08 0.13 -0.04 1.64 1.58 1xa8A1 LEU 175 HG 0.12 -0.09 -0.12 -0.04 1.64 1.51 1xa8A1 LEU 175 HD13 0.34 0.02 -0.09 -0.04 0.93 1.15 1xa8A1 LEU 175 HD23 0.35 0.02 -0.08 -0.04 0.89 1.14 1xa8A1 SER 176 H -0.71 0.10 0.08 -0.55 8.46 7.39 1xa8A1 SER 176 HA -1.53 0.20 0.34 -0.75 4.49 2.75 1xa8A1 SER 176 HB2 -0.76 0.10 0.13 -0.04 3.95 3.38 1xa8A1 SER 176 HB3 -1.83 0.10 0.07 -0.04 3.93 2.24 1xa8A1 PRO 177 HA -0.25 0.06 0.61 -0.51 4.44 4.35 1xa8A1 PRO 177 HB2 -0.16 0.07 0.08 -0.04 2.28 2.23 1xa8A1 PRO 177 HB3 -0.14 0.03 0.09 -0.04 2.02 1.96 1xa8A1 PRO 177 HG2 -0.13 0.08 0.09 -0.04 2.03 2.03 1xa8A1 PRO 177 HG3 -0.26 0.04 0.08 -0.04 2.03 1.85 1xa8A1 PRO 177 HD2 -0.52 0.13 0.21 -0.04 3.68 3.46 1xa8A1 PRO 177 HD3 -1.80 0.14 0.18 -0.04 3.65 2.13 1xa8A1 PRO 178 HA -0.08 0.10 0.55 -0.51 4.44 4.50 1xa8A1 PRO 178 HB2 -0.12 -0.02 0.01 -0.04 2.28 2.11 1xa8A1 PRO 178 HB3 -0.05 0.09 0.04 -0.04 2.02 2.06 1xa8A1 PRO 178 HG2 -0.10 0.09 0.05 -0.04 2.03 2.03 1xa8A1 PRO 178 HG3 -0.07 0.09 0.06 -0.04 2.03 2.06 1xa8A1 PRO 178 HD2 -0.30 0.05 0.06 -0.04 3.68 3.45 1xa8A1 PRO 178 HD3 -0.16 0.16 0.09 -0.04 3.65 3.70 1xa8A1 LEU 179 H -0.24 0.11 -0.26 -0.55 8.37 7.43 1xa8A1 LEU 179 HA -0.04 0.10 0.43 -0.75 4.35 4.09 1xa8A1 LEU 179 HB2 -0.18 -0.06 0.07 -0.04 1.64 1.43 1xa8A1 LEU 179 HB3 0.09 0.03 -0.03 -0.04 1.64 1.69 1xa8A1 LEU 179 HG -0.27 -0.05 -0.00 -0.04 1.64 1.28 1xa8A1 LEU 179 HD13 -0.16 -0.01 -0.00 -0.04 0.93 0.72 1xa8A1 LEU 179 HD23 -0.43 0.02 -0.03 -0.04 0.89 0.40 1xa8A1 MET 180 H -0.17 0.64 -0.14 -0.55 8.47 8.26 1xa8A1 MET 180 HA -0.05 -0.01 0.47 -0.75 4.52 4.18 1xa8A1 MET 180 HB2 -0.15 0.12 0.11 -0.04 2.15 2.19 1xa8A1 MET 180 HB3 -0.08 -0.02 -0.00 -0.04 2.03 1.89 1xa8A1 MET 180 HG2 -0.18 0.11 -0.19 -0.04 2.63 2.32 1xa8A1 MET 180 HG3 -0.13 0.01 -0.03 -0.04 2.56 2.37 1xa8A1 MET 180 HE3 -0.03 0.02 0.02 -0.04 2.10 2.07 1xa8A1 ASP 181 H -0.08 0.56 -0.22 -0.55 8.40 8.11 1xa8A1 ASP 181 HA -0.04 0.01 0.52 -0.75 4.63 4.37 1xa8A1 ASP 181 HB2 -0.05 0.14 0.17 -0.04 2.71 2.93 1xa8A1 ASP 181 HB3 -0.03 -0.02 -0.03 -0.04 2.70 2.57 1xa8A1 ALA 182 H -0.02 0.50 -0.04 -0.55 8.40 8.30 1xa8A1 ALA 182 HA 0.02 0.06 0.68 -0.75 4.34 4.35 1xa8A1 ALA 182 HB3 0.05 0.04 0.10 -0.04 1.41 1.57 1xa8A1 ILE 183 H -0.04 0.48 -0.13 -0.55 8.25 8.01 1xa8A1 ILE 183 HA -0.15 0.07 0.49 -0.75 4.18 3.83 1xa8A1 ILE 183 HB -0.09 0.12 0.12 -0.04 1.89 2.00 1xa8A1 ILE 183 HG12 -0.56 -0.05 -0.01 -0.04 1.49 0.83 1xa8A1 ILE 183 HG13 -0.24 0.07 0.02 -0.04 1.21 1.02 1xa8A1 ILE 183 HG23 -0.15 -0.02 -0.10 -0.04 0.93 0.62 1xa8A1 ILE 183 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.71 1xa8A1 ALA 184 H -0.03 0.32 -0.23 -0.55 8.40 7.91 1xa8A1 ALA 184 HA -0.02 0.05 0.51 -0.75 4.34 4.13 1xa8A1 ALA 184 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 1xa8A1 THR 185 H 0.00 0.49 -0.11 -0.55 8.28 8.12 1xa8A1 THR 185 HA -0.00 0.00 0.52 -0.75 4.39 4.15 1xa8A1 THR 185 HB 0.03 0.11 0.18 -0.04 4.32 4.61 1xa8A1 THR 185 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 1xa8A1 HIS 186 H 0.10 0.53 -0.15 -0.55 8.41 8.34 1xa8A1 HIS 186 HA -0.01 0.05 0.49 -0.75 4.63 4.41 1xa8A1 HIS 186 HB2 -0.02 0.06 0.16 -0.04 3.26 3.43 1xa8A1 HIS 186 HB3 -0.07 0.06 0.17 -0.04 3.20 3.31 1xa8A1 HIS 186 HD2 -0.07 -0.04 -0.20 -0.04 6.97 6.62 1xa8A1 HIS 186 HE1 0.05 0.02 -0.07 -0.04 7.75 7.71 1xa8A1 ILE 187 H 0.05 0.35 -0.35 -0.55 8.25 7.75 1xa8A1 ILE 187 HA 0.00 0.06 0.47 -0.75 4.18 3.96 1xa8A1 ILE 187 HB -0.01 0.10 0.22 -0.04 1.89 2.16 1xa8A1 ILE 187 HG12 -0.00 -0.04 0.03 -0.04 1.49 1.44 1xa8A1 ILE 187 HG13 0.02 0.07 0.07 -0.04 1.21 1.33 1xa8A1 ILE 187 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.74 1xa8A1 ILE 187 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.74 1xa8A1 ALA 188 H -0.01 0.67 -0.01 -0.55 8.40 8.50 1xa8A1 ALA 188 HA -0.02 -0.02 0.40 -0.75 4.34 3.94 1xa8A1 ALA 188 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1xa8A1 LYS 189 H -0.06 0.58 -0.23 -0.55 8.42 8.16 1xa8A1 LYS 189 HA -0.04 0.18 0.51 -0.75 4.32 4.21 1xa8A1 LYS 189 HB2 -0.10 0.08 0.08 -0.04 1.87 1.90 1xa8A1 LYS 189 HB3 -0.06 -0.07 -0.02 -0.04 1.79 1.61 1xa8A1 LYS 189 HG2 -0.03 0.10 -0.25 -0.04 1.46 1.25 1xa8A1 LYS 189 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.34 1xa8A1 LYS 189 HD2 -0.02 -0.03 -0.10 -0.04 1.69 1.51 1xa8A1 LYS 189 HD3 -0.03 -0.05 -0.04 -0.04 1.68 1.52 1xa8A1 LYS 189 HE2 -0.01 0.33 0.01 -0.04 2.99 3.28 1xa8A1 LYS 189 HE3 -0.00 -0.12 -0.04 -0.04 2.99 2.79 1xa8A1 ARG 190 H -0.12 0.36 -0.20 -0.55 8.46 7.96 1xa8A1 ARG 190 HA -0.08 0.09 0.65 -0.75 4.34 4.24 1xa8A1 ARG 190 HB2 -0.10 0.11 0.18 -0.04 1.90 2.05 1xa8A1 ARG 190 HB3 -0.06 -0.07 0.04 -0.04 1.80 1.67 1xa8A1 ARG 190 HG2 -0.14 -0.06 0.05 -0.04 1.67 1.49 1xa8A1 ARG 190 HG3 -0.37 0.13 0.08 -0.04 1.67 1.47 1xa8A1 ARG 190 HD2 -0.04 -0.09 0.03 -0.04 3.22 3.08 1xa8A1 ARG 190 HD3 -0.03 0.13 0.04 -0.04 3.22 3.32 1xa8A1 SER 191 H -0.04 0.36 -0.23 -0.55 8.46 8.00 1xa8A1 SER 191 HA -0.02 0.11 0.68 -0.75 4.49 4.51 1xa8A1 SER 191 HB2 -0.02 -0.05 0.12 -0.04 3.95 3.97 1xa8A1 SER 191 HB3 -0.02 0.08 0.10 -0.04 3.93 4.04 1xa8A1 GLY 192 H -0.03 0.17 -0.54 -0.55 8.43 7.47 1xa8A1 GLY 192 HA2 -0.02 0.16 0.28 -0.51 4.01 3.92 1xa8A1 GLY 192 HA3 -0.02 0.03 0.44 -0.51 4.01 3.95 1xa8A1 ALA 193 H -0.02 0.18 -0.19 -0.55 8.40 7.83 1xa8A1 ALA 193 HA -0.01 0.10 0.64 -0.75 4.34 4.31 1xa8A1 ALA 193 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 1xa8A1 LEU 194 H -0.02 0.36 -0.28 -0.55 8.37 7.88 1xa8A1 LEU 194 HA -0.01 0.08 0.38 -0.75 4.35 4.05 1xa8A1 LEU 194 HB2 -0.02 -0.13 -0.21 -0.04 1.64 1.24 1xa8A1 LEU 194 HB3 -0.02 0.13 -0.16 -0.04 1.64 1.55 1xa8A1 LEU 194 HG -0.01 0.01 0.03 -0.04 1.64 1.63 1xa8A1 LEU 194 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.92 1xa8A1 LEU 194 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 1xa8A1 ALA 195 H -0.01 0.08 0.03 -0.55 8.40 7.95 1xa8A1 ALA 195 HA -0.01 0.07 0.48 -0.75 4.34 4.12 1xa8A1 ALA 195 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.42 1xa8A1 ALA 196 H -0.01 0.06 0.08 -0.55 8.40 7.98 1xa8A1 ALA 196 HA -0.02 0.18 -0.04 -0.75 4.34 3.71 1xa8A1 ALA 196 HB3 -0.02 0.03 0.08 -0.04 1.41 1.47