============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 11 1.000 -13.291 1.293 3.592 -99.200 -91.000 TRP 20 1.040 14.038 -7.336 -6.579 -99.200 -91.000 TRP6 20 1.020 14.276 -6.239 -8.700 -99.200 -91.000 PHE 30 1.000 5.234 3.907 1.831 -99.200 -91.000 HIS 37 0.900 -11.918 -5.033 5.331 -99.200 -91.000 HIS 44 0.900 -5.195 -8.096 -0.708 -99.200 -91.000 PHE 45 1.000 3.165 -7.320 0.146 -99.200 -91.000 TYR 47 0.840 4.726 -13.197 -4.356 -99.200 -91.000 PHE 58 1.000 -3.999 -3.768 -7.138 -99.200 -91.000 HIS 80 0.900 18.024 3.291 -1.101 -99.200 -91.000 TYR 82 0.840 11.346 6.569 -4.941 -99.200 -91.000 PHE 86 1.000 -1.639 4.162 -9.517 -99.200 -91.000 HIS 89 0.900 -12.089 1.773 -7.129 -99.200 -91.000 TRP 95 1.040 -8.470 -6.393 -13.810 -99.200 -91.000 TRP6 95 1.020 -7.574 -7.743 -15.579 -99.200 -91.000 HIS 99 0.900 -3.490 -9.923 -16.539 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hglA8 MET 1 H -0.03 0.00 0.04 -0.55 8.47 7.94 2hglA8 MET 1 HA -0.01 -0.04 0.19 -0.75 4.52 3.90 2hglA8 MET 1 HB2 -0.02 0.00 0.09 -0.04 2.15 2.18 2hglA8 MET 1 HB3 -0.01 -0.01 0.02 -0.04 2.03 1.99 2hglA8 MET 1 HG2 -0.02 0.01 0.03 -0.04 2.63 2.61 2hglA8 MET 1 HG3 -0.01 0.03 0.02 -0.04 2.56 2.55 2hglA8 MET 1 HE3 -0.00 0.00 0.00 -0.04 2.10 2.06 2hglA8 MET 2 H -0.00 0.15 0.06 -0.55 8.47 8.13 2hglA8 MET 2 HA -0.03 -0.16 0.10 -0.75 4.52 3.67 2hglA8 MET 2 HB2 0.05 0.18 0.03 -0.04 2.15 2.37 2hglA8 MET 2 HB3 0.12 -0.05 -0.16 -0.04 2.03 1.90 2hglA8 MET 2 HG2 0.11 0.10 0.01 -0.04 2.63 2.80 2hglA8 MET 2 HG3 -0.03 -0.18 0.06 -0.04 2.56 2.36 2hglA8 MET 2 HE3 -0.04 0.01 0.04 -0.04 2.10 2.07 2hglA8 LEU 3 H 0.04 0.05 0.10 -0.55 8.37 8.02 2hglA8 LEU 3 HA 0.03 0.00 0.25 -0.75 4.35 3.88 2hglA8 LEU 3 HB2 0.03 -0.03 0.10 -0.04 1.64 1.70 2hglA8 LEU 3 HB3 0.02 0.06 0.00 -0.04 1.64 1.69 2hglA8 LEU 3 HG 0.01 0.14 -0.19 -0.04 1.64 1.56 2hglA8 LEU 3 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 2hglA8 LEU 3 HD23 0.01 -0.03 -0.12 -0.04 0.89 0.71 2hglA8 GLY 4 H 0.07 -0.00 -0.06 -0.55 8.43 7.89 2hglA8 GLY 4 HA2 0.11 0.01 0.15 -0.51 4.01 3.77 2hglA8 GLY 4 HA3 0.06 0.26 0.69 -0.51 4.01 4.51 2hglA8 PRO 5 HA 0.04 0.12 0.37 -0.51 4.44 4.47 2hglA8 PRO 5 HB2 0.04 0.03 0.01 -0.04 2.28 2.32 2hglA8 PRO 5 HB3 0.03 0.09 0.10 -0.04 2.02 2.20 2hglA8 PRO 5 HG2 0.03 0.09 0.04 -0.04 2.03 2.14 2hglA8 PRO 5 HG3 0.03 0.09 0.06 -0.04 2.03 2.16 2hglA8 PRO 5 HD2 0.04 0.01 0.07 -0.04 3.68 3.75 2hglA8 PRO 5 HD3 0.04 0.22 0.02 -0.04 3.65 3.89 2hglA8 GLU 6 H 0.07 -0.06 -0.39 -0.55 8.60 7.67 2hglA8 GLU 6 HA 0.08 0.15 0.43 -0.75 4.29 4.19 2hglA8 GLU 6 HB2 0.09 -0.03 0.02 -0.04 2.09 2.13 2hglA8 GLU 6 HB3 0.07 0.09 0.17 -0.04 1.99 2.27 2hglA8 GLU 6 HG2 0.04 0.10 0.06 -0.04 2.34 2.50 2hglA8 GLU 6 HG3 0.05 0.03 0.00 -0.04 2.34 2.38 2hglA8 GLY 7 H 0.11 0.15 -0.49 -0.55 8.43 7.65 2hglA8 GLY 7 HA2 0.27 0.11 0.28 -0.51 4.01 4.16 2hglA8 GLY 7 HA3 0.14 0.07 0.44 -0.51 4.01 4.15 2hglA8 GLY 8 H 0.08 0.41 0.15 -0.55 8.43 8.53 2hglA8 GLY 8 HA2 0.03 0.05 0.33 -0.51 4.01 3.91 2hglA8 GLY 8 HA3 0.04 0.10 0.22 -0.51 4.01 3.85 2hglA8 GLU 9 H 0.06 0.55 0.13 -0.55 8.60 8.80 2hglA8 GLU 9 HA -0.04 0.22 0.83 -0.75 4.29 4.55 2hglA8 GLU 9 HB2 -0.00 -0.01 0.12 -0.04 2.09 2.16 2hglA8 GLU 9 HB3 0.00 0.06 0.02 -0.04 1.99 2.03 2hglA8 GLU 9 HG2 0.11 0.24 0.21 -0.04 2.34 2.87 2hglA8 GLU 9 HG3 0.08 -0.17 0.07 -0.04 2.34 2.28 2hglA8 GLY 10 H -0.05 0.21 0.07 -0.55 8.43 8.11 2hglA8 GLY 10 HA2 -0.59 0.11 0.27 -0.51 4.01 3.30 2hglA8 GLY 10 HA3 -0.14 0.05 0.43 -0.51 4.01 3.85 2hglA8 PHE 11 H -0.33 0.23 0.03 -0.55 8.34 7.71 2hglA8 PHE 11 HA 0.04 0.14 0.21 -0.75 4.62 4.25 2hglA8 PHE 11 HB2 0.12 0.20 0.06 -0.04 3.15 3.48 2hglA8 PHE 11 HB3 0.05 0.03 -0.09 -0.04 3.06 3.01 2hglA8 PHE 11 HD2 0.02 0.18 -0.22 -0.04 7.28 7.22 2hglA8 PHE 11 HE2 -0.04 0.06 -0.11 -0.04 7.38 7.25 2hglA8 PHE 11 HZ -0.01 0.07 -0.06 -0.04 7.32 7.27 2hglA8 VAL 12 H 0.06 0.33 -0.46 -0.55 8.24 7.62 2hglA8 VAL 12 HA 0.15 0.19 0.46 -0.75 4.13 4.17 2hglA8 VAL 12 HB 0.06 -0.04 -0.69 -0.04 2.12 1.41 2hglA8 VAL 12 HG13 0.26 -0.02 -0.39 -0.04 0.97 0.77 2hglA8 VAL 12 HG23 0.08 -0.01 -0.36 -0.04 0.95 0.62 2hglA8 VAL 13 H 0.10 0.60 0.37 -0.55 8.24 8.76 2hglA8 VAL 13 HA 0.05 0.18 0.65 -0.75 4.13 4.26 2hglA8 VAL 13 HB 0.04 0.18 0.05 -0.04 2.12 2.34 2hglA8 VAL 13 HG13 0.05 -0.01 -0.04 -0.04 0.97 0.93 2hglA8 VAL 13 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.91 2hglA8 LYS 14 H -0.01 0.58 0.15 -0.55 8.42 8.58 2hglA8 LYS 14 HA -0.79 0.15 0.94 -0.75 4.32 3.87 2hglA8 LYS 14 HB2 -0.97 -0.06 0.03 -0.04 1.87 0.82 2hglA8 LYS 14 HB3 -0.22 -0.02 0.04 -0.04 1.79 1.55 2hglA8 LYS 14 HG2 -0.29 0.02 -0.34 -0.04 1.46 0.81 2hglA8 LYS 14 HG3 -0.91 0.07 -0.02 -0.04 1.46 0.55 2hglA8 LYS 14 HD2 -0.41 -0.04 -0.06 -0.04 1.69 1.15 2hglA8 LYS 14 HD3 -1.05 -0.02 -0.07 -0.04 1.68 0.50 2hglA8 LYS 14 HE2 -0.90 -0.00 -0.05 -0.04 2.99 1.99 2hglA8 LYS 14 HE3 -0.61 0.02 -0.10 -0.04 2.99 2.27 2hglA8 LEU 15 H -0.44 0.73 0.28 -0.55 8.37 8.39 2hglA8 LEU 15 HA -0.02 0.38 0.79 -0.75 4.35 4.74 2hglA8 LEU 15 HB2 -0.17 -0.13 -0.06 -0.04 1.64 1.24 2hglA8 LEU 15 HB3 -0.08 0.02 -0.17 -0.04 1.64 1.36 2hglA8 LEU 15 HG -0.11 -0.05 -0.62 -0.04 1.64 0.82 2hglA8 LEU 15 HD13 -0.07 -0.02 -0.25 -0.04 0.93 0.55 2hglA8 LEU 15 HD23 0.06 0.06 -0.24 -0.04 0.89 0.73 2hglA8 ARG 16 H 0.04 0.72 0.21 -0.55 8.46 8.88 2hglA8 ARG 16 HA -0.05 0.15 1.12 -0.75 4.34 4.80 2hglA8 ARG 16 HB2 -0.04 -0.04 -0.10 -0.04 1.90 1.68 2hglA8 ARG 16 HB3 0.19 0.02 0.14 -0.04 1.80 2.11 2hglA8 ARG 16 HG2 -0.00 0.09 0.05 -0.04 1.67 1.77 2hglA8 ARG 16 HG3 -0.01 -0.03 -0.00 -0.04 1.67 1.59 2hglA8 ARG 16 HD2 0.05 0.01 -0.28 -0.04 3.22 2.96 2hglA8 ARG 16 HD3 0.03 0.01 -0.07 -0.04 3.22 3.16 2hglA8 GLY 17 H -0.03 0.71 0.34 -0.55 8.43 8.90 2hglA8 GLY 17 HA2 -0.02 -0.03 0.36 -0.51 4.01 3.82 2hglA8 GLY 17 HA3 0.00 0.11 0.80 -0.51 4.01 4.41 2hglA8 LEU 18 H -0.08 -0.04 -0.04 -0.55 8.37 7.66 2hglA8 LEU 18 HA -0.15 0.11 0.08 -0.75 4.35 3.64 2hglA8 LEU 18 HB2 -0.01 0.05 -0.13 -0.04 1.64 1.50 2hglA8 LEU 18 HB3 -0.08 -0.01 -0.06 -0.04 1.64 1.45 2hglA8 LEU 18 HG -0.04 -0.01 -0.51 -0.04 1.64 1.04 2hglA8 LEU 18 HD13 0.09 -0.03 -0.34 -0.04 0.93 0.62 2hglA8 LEU 18 HD23 -0.10 0.02 -0.30 -0.04 0.89 0.47 2hglA8 PRO 19 HA -0.44 0.16 0.55 -0.51 4.44 4.20 2hglA8 PRO 19 HB2 -0.12 -0.17 -0.10 -0.04 2.28 1.85 2hglA8 PRO 19 HB3 -0.23 0.17 0.09 -0.04 2.02 2.01 2hglA8 PRO 19 HG2 -0.09 -0.09 0.01 -0.04 2.03 1.82 2hglA8 PRO 19 HG3 -0.14 0.24 0.12 -0.04 2.03 2.22 2hglA8 PRO 19 HD2 -0.09 -0.05 0.12 -0.04 3.68 3.62 2hglA8 PRO 19 HD3 -0.16 0.27 0.10 -0.04 3.65 3.81 2hglA8 TRP 20 H -0.71 0.22 0.14 -0.55 7.97 7.08 2hglA8 TRP 20 HA -0.06 0.03 0.44 -0.75 4.62 4.28 2hglA8 TRP 20 HB2 -0.04 -0.01 0.26 -0.04 3.23 3.40 2hglA8 TRP 20 HB3 -0.04 0.13 0.09 -0.04 3.23 3.37 2hglA8 TRP 20 HD1 -0.02 -0.01 -0.14 -0.04 7.22 7.01 2hglA8 TRP 20 HE1 -0.02 -0.01 -0.00 -0.04 10.20 10.14 2hglA8 TRP 20 HE3 -0.02 0.07 -0.02 -0.04 7.59 7.58 2hglA8 TRP 20 HZ2 -0.01 -0.02 0.02 -0.04 7.44 7.39 2hglA8 TRP 20 HZ3 -0.01 0.02 0.01 -0.04 7.13 7.11 2hglA8 TRP 20 HH2 -0.00 -0.01 0.01 -0.04 7.19 7.15 2hglA8 SER 21 H 0.02 0.19 -1.01 -0.55 8.46 7.12 2hglA8 SER 21 HA 0.06 0.13 0.46 -0.75 4.49 4.38 2hglA8 SER 21 HB2 0.17 0.06 -0.17 -0.04 3.95 3.97 2hglA8 SER 21 HB3 0.04 -0.02 -0.06 -0.04 3.93 3.85 2hglA8 CYS 22 H -0.02 0.27 0.05 -0.55 8.50 8.26 2hglA8 CYS 22 HA -0.06 0.04 0.54 -0.75 4.58 4.35 2hglA8 CYS 22 HB2 0.01 0.18 0.11 -0.04 2.97 3.22 2hglA8 CYS 22 HB3 0.08 -0.03 -0.08 -0.04 2.97 2.91 2hglA8 SER 23 H -0.14 0.16 0.17 -0.55 8.46 8.11 2hglA8 SER 23 HA -0.93 0.20 0.46 -0.75 4.49 3.46 2hglA8 SER 23 HB2 -0.18 -0.07 0.18 -0.04 3.95 3.83 2hglA8 SER 23 HB3 -0.18 0.26 -0.07 -0.04 3.93 3.90 2hglA8 VAL 24 H -0.23 0.29 0.16 -0.55 8.24 7.90 2hglA8 VAL 24 HA 0.34 0.07 0.45 -0.75 4.13 4.23 2hglA8 VAL 24 HB 0.02 0.01 0.17 -0.04 2.12 2.28 2hglA8 VAL 24 HG13 0.08 0.00 0.08 -0.04 0.97 1.09 2hglA8 VAL 24 HG23 0.20 0.02 0.16 -0.04 0.95 1.29 2hglA8 GLU 25 H -0.01 0.09 -0.31 -0.55 8.60 7.82 2hglA8 GLU 25 HA 0.04 0.19 0.53 -0.75 4.29 4.30 2hglA8 GLU 25 HB2 -0.00 0.00 0.00 -0.04 2.09 2.05 2hglA8 GLU 25 HB3 0.01 0.08 0.05 -0.04 1.99 2.09 2hglA8 GLU 25 HG2 0.00 0.07 -0.00 -0.04 2.34 2.37 2hglA8 GLU 25 HG3 0.01 0.06 -0.03 -0.04 2.34 2.34 2hglA8 ASP 26 H 0.04 0.33 -0.29 -0.55 8.40 7.93 2hglA8 ASP 26 HA 0.05 0.17 0.50 -0.75 4.63 4.59 2hglA8 ASP 26 HB2 -0.01 -0.00 0.05 -0.04 2.71 2.70 2hglA8 ASP 26 HB3 0.02 -0.06 0.15 -0.04 2.70 2.77 2hglA8 VAL 27 H 0.16 0.15 -0.14 -0.55 8.24 7.86 2hglA8 VAL 27 HA 0.17 0.14 0.56 -0.75 4.13 4.25 2hglA8 VAL 27 HB 0.32 -0.01 -0.05 -0.04 2.12 2.34 2hglA8 VAL 27 HG13 0.22 0.00 0.05 -0.04 0.97 1.20 2hglA8 VAL 27 HG23 0.04 0.01 -0.17 -0.04 0.95 0.79 2hglA8 GLN 28 H 0.11 0.21 -0.19 -0.55 8.47 8.06 2hglA8 GLN 28 HA 0.06 0.13 0.21 -0.75 4.36 4.00 2hglA8 GLN 28 HB2 0.06 0.07 0.10 -0.04 2.15 2.34 2hglA8 GLN 28 HB3 0.04 0.04 -0.01 -0.04 2.02 2.06 2hglA8 GLN 28 HG2 0.05 -0.02 -0.05 -0.04 2.40 2.34 2hglA8 GLN 28 HG3 0.07 -0.02 0.06 -0.04 2.39 2.46 2hglA8 GLN 28 HE21 0.06 0.30 0.05 -0.04 6.97 7.34 2hglA8 GLN 28 HE22 0.04 0.12 0.08 -0.04 7.69 7.88 2hglA8 ASN 29 H 0.08 -0.04 -0.59 -0.55 8.53 7.43 2hglA8 ASN 29 HA 0.04 0.12 0.63 -0.75 4.76 4.79 2hglA8 ASN 29 HB2 0.04 0.17 0.18 -0.04 2.88 3.23 2hglA8 ASN 29 HB3 0.07 0.00 0.17 -0.04 2.79 3.00 2hglA8 ASN 29 HD21 0.03 -0.05 0.03 -0.04 7.03 7.00 2hglA8 ASN 29 HD22 0.02 -0.02 -0.00 -0.04 7.74 7.70 2hglA8 PHE 30 H 0.21 0.42 -0.21 -0.55 8.34 8.21 2hglA8 PHE 30 HA -0.02 0.04 0.42 -0.75 4.62 4.31 2hglA8 PHE 30 HB2 -0.01 -0.01 0.12 -0.04 3.15 3.21 2hglA8 PHE 30 HB3 0.00 0.08 0.11 -0.04 3.06 3.21 2hglA8 PHE 30 HD2 -0.03 -0.01 -0.08 -0.04 7.28 7.12 2hglA8 PHE 30 HE2 -0.04 0.03 -0.12 -0.04 7.38 7.21 2hglA8 PHE 30 HZ -0.02 0.13 -0.12 -0.04 7.32 7.27 2hglA8 LEU 31 H 0.09 0.36 -0.52 -0.55 8.37 7.76 2hglA8 LEU 31 HA -0.15 0.13 0.69 -0.75 4.35 4.27 2hglA8 LEU 31 HB2 0.04 0.12 -0.05 -0.04 1.64 1.71 2hglA8 LEU 31 HB3 -0.03 -0.11 0.03 -0.04 1.64 1.49 2hglA8 LEU 31 HG -0.27 0.05 -0.66 -0.04 1.64 0.71 2hglA8 LEU 31 HD13 0.11 0.01 -0.14 -0.04 0.93 0.86 2hglA8 LEU 31 HD23 -0.17 0.00 -0.05 -0.04 0.89 0.63 2hglA8 SER 32 H -0.03 0.36 -0.44 -0.55 8.46 7.81 2hglA8 SER 32 HA -0.01 0.16 0.61 -0.75 4.49 4.50 2hglA8 SER 32 HB2 0.00 0.09 0.23 -0.04 3.95 4.24 2hglA8 SER 32 HB3 -0.02 -0.00 0.08 -0.04 3.93 3.95 2hglA8 ASP 33 H -0.07 0.06 -0.40 -0.55 8.40 7.45 2hglA8 ASP 33 HA -0.05 0.04 0.43 -0.75 4.63 4.29 2hglA8 ASP 33 HB2 -0.08 -0.01 -0.15 -0.04 2.71 2.43 2hglA8 ASP 33 HB3 -0.07 -0.03 -0.02 -0.04 2.70 2.55 2hglA8 CYS 34 H -0.03 0.50 -0.47 -0.55 8.50 7.96 2hglA8 CYS 34 HA -0.04 0.04 0.13 -0.75 4.58 3.96 2hglA8 CYS 34 HB2 -0.05 -0.06 -0.12 -0.04 2.97 2.70 2hglA8 CYS 34 HB3 -0.02 0.02 -0.17 -0.04 2.97 2.76 2hglA8 THR 35 H -0.03 0.07 0.12 -0.55 8.28 7.90 2hglA8 THR 35 HA 0.00 0.21 0.80 -0.75 4.39 4.65 2hglA8 THR 35 HB -0.04 -0.19 0.00 -0.04 4.32 4.06 2hglA8 THR 35 HG23 -0.01 0.06 -0.01 -0.04 1.22 1.23 2hglA8 ILE 36 H 0.03 0.28 0.12 -0.55 8.25 8.12 2hglA8 ILE 36 HA 0.07 0.00 0.86 -0.75 4.18 4.36 2hglA8 ILE 36 HB 0.04 0.06 -0.04 -0.04 1.89 1.92 2hglA8 ILE 36 HG12 0.03 -0.00 -0.22 -0.04 1.49 1.26 2hglA8 ILE 36 HG13 0.05 0.04 -0.21 -0.04 1.21 1.06 2hglA8 ILE 36 HG23 0.04 -0.02 -0.23 -0.04 0.93 0.67 2hglA8 ILE 36 HD13 0.03 -0.00 -0.37 -0.04 0.88 0.50 2hglA8 HIS 37 H 0.20 0.71 0.02 -0.55 8.41 8.80 2hglA8 HIS 37 HA 0.06 0.14 0.20 -0.75 4.63 4.28 2hglA8 HIS 37 HB2 0.16 0.03 -0.15 -0.04 3.26 3.25 2hglA8 HIS 37 HB3 0.14 0.16 -0.30 -0.04 3.20 3.16 2hglA8 HIS 37 HD2 0.21 -0.06 -0.05 -0.04 6.97 7.02 2hglA8 HIS 37 HE1 0.06 0.01 0.02 -0.04 7.75 7.79 2hglA8 ASP 38 H 0.10 0.02 -0.67 -0.55 8.40 7.30 2hglA8 ASP 38 HA 0.08 0.21 0.34 -0.75 4.63 4.51 2hglA8 ASP 38 HB2 0.03 0.24 -0.02 -0.04 2.71 2.93 2hglA8 ASP 38 HB3 0.01 -0.26 -0.18 -0.04 2.70 2.23 2hglA8 GLY 39 H 0.02 0.02 -0.09 -0.55 8.43 7.83 2hglA8 GLY 39 HA2 0.03 0.08 0.26 -0.51 4.01 3.87 2hglA8 GLY 39 HA3 0.03 0.25 0.59 -0.51 4.01 4.37 2hglA8 ALA 40 H 0.02 -0.02 0.05 -0.55 8.40 7.90 2hglA8 ALA 40 HA 0.03 0.18 0.67 -0.75 4.34 4.47 2hglA8 ALA 40 HB3 0.03 0.05 0.01 -0.04 1.41 1.47 2hglA8 ALA 41 H 0.00 -0.08 0.10 -0.55 8.40 7.88 2hglA8 ALA 41 HA 0.00 0.23 0.60 -0.75 4.34 4.42 2hglA8 ALA 41 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 2hglA8 GLY 42 H -0.16 0.09 -0.80 -0.55 8.43 7.00 2hglA8 GLY 42 HA2 -0.14 0.17 0.46 -0.51 4.01 3.99 2hglA8 GLY 42 HA3 -0.07 -0.00 0.23 -0.51 4.01 3.65 2hglA8 VAL 43 H -0.45 0.36 -0.08 -0.55 8.24 7.52 2hglA8 VAL 43 HA -0.27 0.16 0.67 -0.75 4.13 3.95 2hglA8 VAL 43 HB 0.04 -0.01 -0.01 -0.04 2.12 2.10 2hglA8 VAL 43 HG13 -0.01 0.03 -0.20 -0.04 0.97 0.75 2hglA8 VAL 43 HG23 0.05 0.00 -0.02 -0.04 0.95 0.94 2hglA8 HIS 44 H -0.14 0.78 0.19 -0.55 8.41 8.71 2hglA8 HIS 44 HA 0.11 0.15 0.80 -0.75 4.63 4.94 2hglA8 HIS 44 HB2 0.05 -0.06 0.12 -0.04 3.26 3.33 2hglA8 HIS 44 HB3 0.05 0.10 -0.02 -0.04 3.20 3.28 2hglA8 HIS 44 HD2 0.02 0.09 -0.18 -0.04 6.97 6.85 2hglA8 HIS 44 HE1 0.01 -0.08 -0.22 -0.04 7.75 7.42 2hglA8 PHE 45 H 0.38 0.17 0.14 -0.55 8.34 8.48 2hglA8 PHE 45 HA 0.05 0.06 0.72 -0.75 4.62 4.70 2hglA8 PHE 45 HB2 0.23 0.01 0.11 -0.04 3.15 3.46 2hglA8 PHE 45 HB3 -0.07 0.08 0.04 -0.04 3.06 3.07 2hglA8 PHE 45 HD2 0.02 0.10 -0.08 -0.04 7.28 7.28 2hglA8 PHE 45 HE2 -0.00 0.01 -0.22 -0.04 7.38 7.14 2hglA8 PHE 45 HZ 0.01 0.05 -0.48 -0.04 7.32 6.86 2hglA8 ILE 46 H 0.04 0.54 0.39 -0.55 8.25 8.68 2hglA8 ILE 46 HA 0.16 0.16 0.81 -0.75 4.18 4.55 2hglA8 ILE 46 HB 0.01 -0.07 -0.03 -0.04 1.89 1.76 2hglA8 ILE 46 HG12 0.15 0.06 -0.21 -0.04 1.49 1.45 2hglA8 ILE 46 HG13 0.07 0.01 -0.47 -0.04 1.21 0.77 2hglA8 ILE 46 HG23 -0.00 0.04 -0.03 -0.04 0.93 0.90 2hglA8 ILE 46 HD13 0.17 0.01 -0.18 -0.04 0.88 0.84 2hglA8 TYR 47 H 0.17 0.29 0.26 -0.55 8.29 8.46 2hglA8 TYR 47 HA 0.05 0.24 0.93 -0.75 4.56 5.02 2hglA8 TYR 47 HB2 0.04 0.07 0.16 -0.04 3.06 3.30 2hglA8 TYR 47 HB3 0.03 -0.01 0.14 -0.04 2.98 3.10 2hglA8 TYR 47 HD2 0.07 0.20 -0.29 -0.04 7.15 7.09 2hglA8 TYR 47 HE2 0.08 -0.03 -0.11 -0.04 6.85 6.74 2hglA8 THR 48 H 0.14 0.63 0.24 -0.55 8.28 8.74 2hglA8 THR 48 HA 0.02 0.21 -0.36 -0.75 4.39 3.51 2hglA8 THR 48 HB 0.02 -0.03 0.00 -0.04 4.32 4.27 2hglA8 THR 48 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 2hglA8 ARG 49 H 0.05 0.14 0.11 -0.55 8.46 8.20 2hglA8 ARG 49 HA 0.03 -0.09 0.30 -0.75 4.34 3.83 2hglA8 ARG 49 HB2 0.02 0.02 0.16 -0.04 1.90 2.07 2hglA8 ARG 49 HB3 0.03 0.03 0.01 -0.04 1.80 1.83 2hglA8 ARG 49 HG2 0.03 0.02 -0.07 -0.04 1.67 1.61 2hglA8 ARG 49 HG3 0.01 -0.01 -0.44 -0.04 1.67 1.18 2hglA8 ARG 49 HD2 0.01 -0.03 0.14 -0.04 3.22 3.30 2hglA8 ARG 49 HD3 0.02 -0.03 0.00 -0.04 3.22 3.18 2hglA8 GLU 50 H 0.04 -0.38 -0.21 -0.55 8.60 7.50 2hglA8 GLU 50 HA 0.00 0.18 0.66 -0.75 4.29 4.38 2hglA8 GLU 50 HB2 -0.00 0.28 -0.40 -0.04 2.09 1.93 2hglA8 GLU 50 HB3 -0.00 -0.09 -0.20 -0.04 1.99 1.66 2hglA8 GLU 50 HG2 -0.04 -0.01 -0.08 -0.04 2.34 2.17 2hglA8 GLU 50 HG3 -0.02 0.02 0.06 -0.04 2.34 2.36 2hglA8 GLY 51 H 0.05 -0.39 0.10 -0.55 8.43 7.65 2hglA8 GLY 51 HA2 0.05 0.03 0.35 -0.51 4.01 3.93 2hglA8 GLY 51 HA3 0.02 0.16 0.73 -0.51 4.01 4.41 2hglA8 ARG 52 H 0.14 0.09 0.13 -0.55 8.46 8.26 2hglA8 ARG 52 HA 0.07 0.13 0.69 -0.75 4.34 4.48 2hglA8 ARG 52 HB2 -0.04 0.07 -0.44 -0.04 1.90 1.45 2hglA8 ARG 52 HB3 -0.01 -0.09 -0.14 -0.04 1.80 1.51 2hglA8 ARG 52 HG2 -0.03 0.08 0.09 -0.04 1.67 1.77 2hglA8 ARG 52 HG3 -0.18 0.01 0.03 -0.04 1.67 1.49 2hglA8 ARG 52 HD2 -0.03 -0.05 -0.19 -0.04 3.22 2.91 2hglA8 ARG 52 HD3 -0.19 0.02 -0.01 -0.04 3.22 3.00 2hglA8 GLN 53 H -0.01 0.23 0.19 -0.55 8.47 8.33 2hglA8 GLN 53 HA -0.58 0.21 1.07 -0.75 4.36 4.30 2hglA8 GLN 53 HB2 -0.29 -0.06 0.08 -0.04 2.15 1.84 2hglA8 GLN 53 HB3 -1.29 0.02 0.06 -0.04 2.02 0.76 2hglA8 GLN 53 HG2 -0.04 0.02 0.05 -0.04 2.40 2.39 2hglA8 GLN 53 HG3 0.03 -0.01 0.03 -0.04 2.39 2.40 2hglA8 GLN 53 HE21 0.06 -0.04 -0.04 -0.04 6.97 6.90 2hglA8 GLN 53 HE22 -0.15 0.53 -0.02 -0.04 7.69 8.00 2hglA8 SER 54 H -0.14 0.70 0.31 -0.55 8.46 8.79 2hglA8 SER 54 HA 0.05 0.11 0.12 -0.75 4.49 4.02 2hglA8 SER 54 HB2 0.00 0.04 -0.03 -0.04 3.95 3.93 2hglA8 SER 54 HB3 -0.01 -0.02 -0.11 -0.04 3.93 3.75 2hglA8 GLY 55 H 0.03 0.05 -0.25 -0.55 8.43 7.72 2hglA8 GLY 55 HA2 0.00 0.01 0.02 -0.51 4.01 3.53 2hglA8 GLY 55 HA3 -0.00 0.26 0.50 -0.51 4.01 4.26 2hglA8 GLU 56 H -0.01 0.08 -0.02 -0.55 8.60 8.10 2hglA8 GLU 56 HA -0.07 0.29 0.69 -0.75 4.29 4.44 2hglA8 GLU 56 HB2 -0.03 -0.04 -0.05 -0.04 2.09 1.93 2hglA8 GLU 56 HB3 -0.05 0.01 0.03 -0.04 1.99 1.94 2hglA8 GLU 56 HG2 -0.05 0.02 0.30 -0.04 2.34 2.56 2hglA8 GLU 56 HG3 -0.03 0.04 -0.10 -0.04 2.34 2.21 2hglA8 ALA 57 H -0.19 0.70 0.38 -0.55 8.40 8.74 2hglA8 ALA 57 HA -0.04 0.17 0.65 -0.75 4.34 4.37 2hglA8 ALA 57 HB3 -0.43 -0.01 -0.14 -0.04 1.41 0.79 2hglA8 PHE 58 H 0.07 0.57 0.24 -0.55 8.34 8.67 2hglA8 PHE 58 HA -0.02 0.23 0.82 -0.75 4.62 4.90 2hglA8 PHE 58 HB2 -0.03 0.05 0.01 -0.04 3.15 3.14 2hglA8 PHE 58 HB3 0.01 -0.05 -0.11 -0.04 3.06 2.86 2hglA8 PHE 58 HD2 -0.06 -0.04 -0.29 -0.04 7.28 6.85 2hglA8 PHE 58 HE2 -0.11 -0.00 -0.12 -0.04 7.38 7.10 2hglA8 PHE 58 HZ -0.16 0.03 -0.08 -0.04 7.32 7.07 2hglA8 VAL 59 H 0.15 0.68 0.19 -0.55 8.24 8.71 2hglA8 VAL 59 HA 0.04 0.14 0.77 -0.75 4.13 4.32 2hglA8 VAL 59 HB 0.03 0.09 0.06 -0.04 2.12 2.25 2hglA8 VAL 59 HG13 0.03 0.02 -0.22 -0.04 0.97 0.76 2hglA8 VAL 59 HG23 -0.10 -0.04 -0.32 -0.04 0.95 0.45 2hglA8 GLU 60 H 0.14 0.38 0.08 -0.55 8.60 8.65 2hglA8 GLU 60 HA 0.19 -0.00 0.33 -0.75 4.29 4.05 2hglA8 GLU 60 HB2 0.06 -0.07 0.23 -0.04 2.09 2.27 2hglA8 GLU 60 HB3 0.09 0.05 0.02 -0.04 1.99 2.10 2hglA8 GLU 60 HG2 0.22 -0.05 -0.11 -0.04 2.34 2.36 2hglA8 GLU 60 HG3 0.11 0.08 -0.02 -0.04 2.34 2.47 2hglA8 LEU 61 H 0.21 0.74 0.22 -0.55 8.37 9.00 2hglA8 LEU 61 HA 0.10 0.04 0.68 -0.75 4.35 4.42 2hglA8 LEU 61 HB2 0.11 0.11 0.15 -0.04 1.64 1.97 2hglA8 LEU 61 HB3 0.01 -0.12 0.18 -0.04 1.64 1.67 2hglA8 LEU 61 HG 0.07 -0.01 -0.11 -0.04 1.64 1.55 2hglA8 LEU 61 HD13 0.04 0.06 -0.22 -0.04 0.93 0.77 2hglA8 LEU 61 HD23 0.02 0.01 -0.15 -0.04 0.89 0.72 2hglA8 GLY 62 H 0.01 0.78 0.19 -0.55 8.43 8.85 2hglA8 GLY 62 HA2 0.04 0.10 0.15 -0.51 4.01 3.80 2hglA8 GLY 62 HA3 -0.03 0.07 -0.06 -0.51 4.01 3.49 2hglA8 SER 63 H -0.33 0.23 -0.14 -0.55 8.46 7.67 2hglA8 SER 63 HA -2.05 0.17 0.23 -0.75 4.49 2.09 2hglA8 SER 63 HB2 -0.35 0.31 0.09 -0.04 3.95 3.97 2hglA8 SER 63 HB3 -0.31 -0.16 -0.03 -0.04 3.93 3.40 2hglA8 GLU 64 H -0.66 0.20 0.11 -0.55 8.60 7.71 2hglA8 GLU 64 HA 0.02 0.08 0.72 -0.75 4.29 4.36 2hglA8 GLU 64 HB2 0.26 -0.08 0.03 -0.04 2.09 2.26 2hglA8 GLU 64 HB3 0.07 0.32 0.05 -0.04 1.99 2.39 2hglA8 GLU 64 HG2 0.14 0.08 -0.10 -0.04 2.34 2.41 2hglA8 GLU 64 HG3 0.20 0.01 0.04 -0.04 2.34 2.55 2hglA8 ASP 65 H -0.19 -0.04 -0.15 -0.55 8.40 7.47 2hglA8 ASP 65 HA -0.05 0.17 0.54 -0.75 4.63 4.54 2hglA8 ASP 65 HB2 -0.14 -0.15 0.00 -0.04 2.71 2.38 2hglA8 ASP 65 HB3 -0.07 0.09 -0.08 -0.04 2.70 2.60 2hglA8 ASP 66 H -0.17 -0.03 -0.35 -0.55 8.40 7.30 2hglA8 ASP 66 HA -0.06 0.08 0.44 -0.75 4.63 4.34 2hglA8 ASP 66 HB2 -0.12 -0.12 0.22 -0.04 2.71 2.65 2hglA8 ASP 66 HB3 -0.04 0.14 0.17 -0.04 2.70 2.93 2hglA8 VAL 67 H -0.05 0.31 -0.06 -0.55 8.24 7.89 2hglA8 VAL 67 HA 0.03 0.08 0.38 -0.75 4.13 3.85 2hglA8 VAL 67 HB 0.06 0.06 0.05 -0.04 2.12 2.25 2hglA8 VAL 67 HG13 0.15 0.07 0.01 -0.04 0.97 1.16 2hglA8 VAL 67 HG23 0.06 0.06 0.00 -0.04 0.95 1.02 2hglA8 LYS 68 H -0.01 0.58 -0.14 -0.55 8.42 8.29 2hglA8 LYS 68 HA -0.01 -0.00 0.43 -0.75 4.32 3.99 2hglA8 LYS 68 HB2 -0.02 0.14 0.29 -0.04 1.87 2.23 2hglA8 LYS 68 HB3 -0.02 0.01 0.02 -0.04 1.79 1.76 2hglA8 LYS 68 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 2hglA8 LYS 68 HG3 -0.00 -0.03 0.08 -0.04 1.46 1.47 2hglA8 LYS 68 HD2 0.01 -0.06 0.04 -0.04 1.69 1.65 2hglA8 LYS 68 HD3 0.02 0.00 0.09 -0.04 1.68 1.75 2hglA8 LYS 68 HE2 -0.01 0.07 -0.05 -0.04 2.99 2.96 2hglA8 LYS 68 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2hglA8 MET 69 H -0.04 0.57 -0.17 -0.55 8.47 8.29 2hglA8 MET 69 HA -0.05 0.02 0.41 -0.75 4.52 4.14 2hglA8 MET 69 HB2 -0.05 0.03 0.11 -0.04 2.15 2.19 2hglA8 MET 69 HB3 -0.06 -0.02 -0.03 -0.04 2.03 1.88 2hglA8 MET 69 HG2 -0.04 -0.04 -0.01 -0.04 2.63 2.49 2hglA8 MET 69 HG3 -0.05 0.00 -0.15 -0.04 2.56 2.32 2hglA8 MET 69 HE3 -0.05 -0.01 -0.08 -0.04 2.10 1.92 2hglA8 ALA 70 H -0.03 0.49 -0.27 -0.55 8.40 8.04 2hglA8 ALA 70 HA -0.08 0.05 0.62 -0.75 4.34 4.18 2hglA8 ALA 70 HB3 0.01 0.00 0.06 -0.04 1.41 1.43 2hglA8 LEU 71 H -0.01 0.63 0.05 -0.55 8.37 8.48 2hglA8 LEU 71 HA -0.02 0.06 0.45 -0.75 4.35 4.09 2hglA8 LEU 71 HB2 -0.01 0.12 0.16 -0.04 1.64 1.86 2hglA8 LEU 71 HB3 -0.02 -0.05 0.11 -0.04 1.64 1.65 2hglA8 LEU 71 HG 0.01 0.07 -0.17 -0.04 1.64 1.50 2hglA8 LEU 71 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 2hglA8 LEU 71 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.72 2hglA8 LYS 72 H -0.04 0.41 -0.31 -0.55 8.42 7.92 2hglA8 LYS 72 HA -0.04 -0.00 0.47 -0.75 4.32 3.99 2hglA8 LYS 72 HB2 -0.08 0.14 0.03 -0.04 1.87 1.92 2hglA8 LYS 72 HB3 -0.06 -0.07 0.08 -0.04 1.79 1.71 2hglA8 LYS 72 HG2 -0.04 -0.06 0.05 -0.04 1.46 1.37 2hglA8 LYS 72 HG3 -0.05 0.13 0.16 -0.04 1.46 1.66 2hglA8 LYS 72 HD2 -0.04 -0.06 0.02 -0.04 1.69 1.58 2hglA8 LYS 72 HD3 -0.04 -0.07 0.02 -0.04 1.68 1.54 2hglA8 LYS 72 HE2 -0.07 -0.01 0.02 -0.04 2.99 2.89 2hglA8 LYS 72 HE3 -0.05 -0.06 0.02 -0.04 2.99 2.86 2hglA8 LYS 73 H -0.07 0.45 -0.46 -0.55 8.42 7.79 2hglA8 LYS 73 HA -0.05 0.06 0.65 -0.75 4.32 4.23 2hglA8 LYS 73 HB2 -0.15 0.16 0.09 -0.04 1.87 1.93 2hglA8 LYS 73 HB3 -0.35 -0.10 0.18 -0.04 1.79 1.48 2hglA8 LYS 73 HG2 -0.26 0.06 0.03 -0.04 1.46 1.26 2hglA8 LYS 73 HG3 -0.73 0.03 0.05 -0.04 1.46 0.77 2hglA8 LYS 73 HD2 -0.49 -0.04 0.06 -0.04 1.69 1.18 2hglA8 LYS 73 HD3 -0.20 0.00 -0.09 -0.04 1.68 1.35 2hglA8 LYS 73 HE2 -0.18 -0.05 0.01 -0.04 2.99 2.73 2hglA8 LYS 73 HE3 -0.23 0.02 0.02 -0.04 2.99 2.77 2hglA8 ASP 74 H -0.01 0.52 -0.25 -0.55 8.40 8.11 2hglA8 ASP 74 HA 0.03 -0.05 0.27 -0.75 4.63 4.13 2hglA8 ASP 74 HB2 -0.11 0.06 0.34 -0.04 2.71 2.96 2hglA8 ASP 74 HB3 -0.04 0.11 0.32 -0.04 2.70 3.05 2hglA8 ARG 75 H 0.08 0.16 -0.36 -0.55 8.46 7.79 2hglA8 ARG 75 HA 0.07 0.05 0.42 -0.75 4.34 4.12 2hglA8 ARG 75 HB2 -0.00 -0.04 -0.18 -0.04 1.90 1.64 2hglA8 ARG 75 HB3 0.02 -0.03 0.08 -0.04 1.80 1.82 2hglA8 ARG 75 HG2 -0.05 -0.06 0.11 -0.04 1.67 1.63 2hglA8 ARG 75 HG3 -0.05 0.14 0.29 -0.04 1.67 2.01 2hglA8 ARG 75 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.06 2hglA8 ARG 75 HD3 -0.06 -0.05 0.02 -0.04 3.22 3.09 2hglA8 GLU 76 H 0.20 0.50 0.23 -0.55 8.60 8.97 2hglA8 GLU 76 HA 0.19 0.15 0.81 -0.75 4.29 4.69 2hglA8 GLU 76 HB2 0.11 -0.11 0.26 -0.04 2.09 2.30 2hglA8 GLU 76 HB3 0.09 0.01 0.11 -0.04 1.99 2.16 2hglA8 GLU 76 HG2 0.08 -0.02 0.20 -0.04 2.34 2.55 2hglA8 GLU 76 HG3 0.30 0.06 0.11 -0.04 2.34 2.77 2hglA8 SER 77 H 0.08 0.18 0.19 -0.55 8.46 8.35 2hglA8 SER 77 HA -0.39 0.16 0.85 -0.75 4.49 4.35 2hglA8 SER 77 HB2 -0.57 -0.03 -0.28 -0.04 3.95 3.03 2hglA8 SER 77 HB3 -1.23 0.02 -0.44 -0.04 3.93 2.25 2hglA8 MET 78 H -0.37 0.85 0.29 -0.55 8.47 8.69 2hglA8 MET 78 HA -0.08 0.04 0.58 -0.75 4.52 4.30 2hglA8 MET 78 HB2 -0.31 0.06 -0.21 -0.04 2.15 1.65 2hglA8 MET 78 HB3 -0.23 0.01 -0.01 -0.04 2.03 1.76 2hglA8 MET 78 HG2 0.15 0.00 0.01 -0.04 2.63 2.75 2hglA8 MET 78 HG3 0.02 -0.13 0.10 -0.04 2.56 2.51 2hglA8 MET 78 HE3 0.07 -0.01 -0.16 -0.04 2.10 1.96 2hglA8 GLY 79 H -0.05 0.17 0.14 -0.55 8.43 8.14 2hglA8 GLY 79 HA2 -0.03 0.05 0.32 -0.51 4.01 3.84 2hglA8 GLY 79 HA3 -0.07 0.08 0.52 -0.51 4.01 4.04 2hglA8 HIS 80 H -0.07 0.02 -0.20 -0.55 8.41 7.62 2hglA8 HIS 80 HA -0.15 0.01 0.16 -0.75 4.63 3.89 2hglA8 HIS 80 HB2 -0.08 -0.07 -0.13 -0.04 3.26 2.94 2hglA8 HIS 80 HB3 -0.09 0.13 0.09 -0.04 3.20 3.28 2hglA8 HIS 80 HD2 -0.04 -0.02 -0.01 -0.04 6.97 6.85 2hglA8 HIS 80 HE1 -0.02 0.00 0.00 -0.04 7.75 7.69 2hglA8 ARG 81 H -0.21 0.14 -0.47 -0.55 8.46 7.36 2hglA8 ARG 81 HA -0.13 0.11 0.64 -0.75 4.34 4.20 2hglA8 ARG 81 HB2 -0.17 0.06 -0.18 -0.04 1.90 1.56 2hglA8 ARG 81 HB3 -0.18 0.02 -0.21 -0.04 1.80 1.38 2hglA8 ARG 81 HG2 -0.17 0.12 -0.06 -0.04 1.67 1.52 2hglA8 ARG 81 HG3 -0.30 -0.12 -0.07 -0.04 1.67 1.14 2hglA8 ARG 81 HD2 -0.24 0.26 -0.18 -0.04 3.22 3.02 2hglA8 ARG 81 HD3 -0.13 -0.09 0.08 -0.04 3.22 3.04 2hglA8 TYR 82 H 0.02 0.21 0.04 -0.55 8.29 8.00 2hglA8 TYR 82 HA -0.13 0.09 0.28 -0.75 4.56 4.05 2hglA8 TYR 82 HB2 -0.08 0.00 0.08 -0.04 3.06 3.03 2hglA8 TYR 82 HB3 -0.06 0.08 -0.05 -0.04 2.98 2.90 2hglA8 TYR 82 HD2 -0.05 0.10 -0.15 -0.04 7.15 7.02 2hglA8 TYR 82 HE2 -0.03 0.03 -0.04 -0.04 6.85 6.77 2hglA8 ILE 83 H -0.03 0.84 0.20 -0.55 8.25 8.72 2hglA8 ILE 83 HA -0.10 0.01 0.58 -0.75 4.18 3.91 2hglA8 ILE 83 HB -0.55 0.09 0.02 -0.04 1.89 1.40 2hglA8 ILE 83 HG12 -0.69 -0.01 -0.17 -0.04 1.49 0.58 2hglA8 ILE 83 HG13 -1.63 -0.03 -0.16 -0.04 1.21 -0.66 2hglA8 ILE 83 HG23 -0.15 -0.03 -0.22 -0.04 0.93 0.49 2hglA8 ILE 83 HD13 -0.30 0.04 -0.25 -0.04 0.88 0.33 2hglA8 GLU 84 H 0.03 0.70 0.10 -0.55 8.60 8.87 2hglA8 GLU 84 HA -0.00 0.32 0.56 -0.75 4.29 4.41 2hglA8 GLU 84 HB2 -0.00 0.00 0.18 -0.04 2.09 2.22 2hglA8 GLU 84 HB3 0.10 -0.05 0.26 -0.04 1.99 2.26 2hglA8 GLU 84 HG2 -0.37 -0.12 -0.28 -0.04 2.34 1.53 2hglA8 GLU 84 HG3 -0.26 0.27 0.09 -0.04 2.34 2.39 2hglA8 VAL 85 H -0.01 0.21 0.19 -0.55 8.24 8.08 2hglA8 VAL 85 HA 0.07 0.24 0.76 -0.75 4.13 4.44 2hglA8 VAL 85 HB 0.02 -0.04 -0.01 -0.04 2.12 2.05 2hglA8 VAL 85 HG13 0.04 -0.03 -0.26 -0.04 0.97 0.68 2hglA8 VAL 85 HG23 0.17 0.03 -0.21 -0.04 0.95 0.90 2hglA8 PHE 86 H 0.23 0.64 0.25 -0.55 8.34 8.90 2hglA8 PHE 86 HA -0.01 0.13 0.81 -0.75 4.62 4.80 2hglA8 PHE 86 HB2 -0.10 -0.07 0.08 -0.04 3.15 3.02 2hglA8 PHE 86 HB3 -0.01 0.07 -0.11 -0.04 3.06 2.96 2hglA8 PHE 86 HD2 -0.03 0.05 -0.09 -0.04 7.28 7.17 2hglA8 PHE 86 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.30 2hglA8 PHE 86 HZ -0.00 0.00 -0.03 -0.04 7.32 7.25 2hglA8 LYS 87 H 0.15 0.17 0.21 -0.55 8.42 8.40 2hglA8 LYS 87 HA 0.04 0.14 0.80 -0.75 4.32 4.55 2hglA8 LYS 87 HB2 0.05 0.01 0.17 -0.04 1.87 2.06 2hglA8 LYS 87 HB3 0.10 -0.03 0.21 -0.04 1.79 2.02 2hglA8 LYS 87 HG2 0.05 -0.04 0.12 -0.04 1.46 1.56 2hglA8 LYS 87 HG3 0.08 -0.01 0.09 -0.04 1.46 1.58 2hglA8 LYS 87 HD2 0.10 0.09 0.14 -0.04 1.69 1.98 2hglA8 LYS 87 HD3 -0.18 -0.05 -0.21 -0.04 1.68 1.20 2hglA8 LYS 87 HE2 -0.03 0.10 0.28 -0.04 2.99 3.30 2hglA8 LYS 87 HE3 0.06 -0.09 0.13 -0.04 2.99 3.06 2hglA8 SER 88 H -0.10 0.69 0.34 -0.55 8.46 8.84 2hglA8 SER 88 HA -0.06 0.11 0.70 -0.75 4.49 4.49 2hglA8 SER 88 HB2 0.10 -0.03 -0.45 -0.04 3.95 3.53 2hglA8 SER 88 HB3 0.27 -0.06 -0.14 -0.04 3.93 3.96 2hglA8 HIS 89 H 0.11 0.11 0.14 -0.55 8.41 8.23 2hglA8 HIS 89 HA 0.05 0.32 0.94 -0.75 4.63 5.20 2hglA8 HIS 89 HB2 0.06 -0.12 0.06 -0.04 3.26 3.22 2hglA8 HIS 89 HB3 0.03 -0.04 0.14 -0.04 3.20 3.28 2hglA8 HIS 89 HD2 0.04 0.09 0.15 -0.04 6.97 7.21 2hglA8 HIS 89 HE1 0.09 0.09 -0.10 -0.04 7.75 7.79 2hglA8 ARG 90 H 0.09 0.20 0.10 -0.55 8.46 8.30 2hglA8 ARG 90 HA -0.00 0.11 0.36 -0.75 4.34 4.05 2hglA8 ARG 90 HB2 0.01 0.01 0.06 -0.04 1.90 1.94 2hglA8 ARG 90 HB3 -0.01 0.09 0.01 -0.04 1.80 1.85 2hglA8 ARG 90 HG2 0.00 -0.06 -0.06 -0.04 1.67 1.51 2hglA8 ARG 90 HG3 -0.01 -0.03 -0.20 -0.04 1.67 1.39 2hglA8 ARG 90 HD2 -0.00 0.04 0.01 -0.04 3.22 3.23 2hglA8 ARG 90 HD3 0.00 0.00 -0.00 -0.04 3.22 3.18 2hglA8 THR 91 H 0.05 0.08 -0.04 -0.55 8.28 7.83 2hglA8 THR 91 HA 0.03 0.14 0.41 -0.75 4.39 4.22 2hglA8 THR 91 HB 0.02 0.10 -0.09 -0.04 4.32 4.31 2hglA8 THR 91 HG23 0.00 0.03 0.03 -0.04 1.22 1.24 2hglA8 GLU 92 H 0.12 -0.01 -0.34 -0.55 8.60 7.83 2hglA8 GLU 92 HA 0.28 0.13 0.29 -0.75 4.29 4.22 2hglA8 GLU 92 HB2 0.22 0.03 0.08 -0.04 2.09 2.38 2hglA8 GLU 92 HB3 0.18 -0.07 0.16 -0.04 1.99 2.22 2hglA8 GLU 92 HG2 0.12 0.04 -0.17 -0.04 2.34 2.29 2hglA8 GLU 92 HG3 0.27 0.06 0.02 -0.04 2.34 2.65 2hglA8 MET 93 H -0.05 0.56 -0.10 -0.55 8.47 8.34 2hglA8 MET 93 HA -0.87 0.02 0.31 -0.75 4.52 3.22 2hglA8 MET 93 HB2 -0.15 -0.01 0.01 -0.04 2.15 1.96 2hglA8 MET 93 HB3 -0.16 0.09 0.06 -0.04 2.03 1.98 2hglA8 MET 93 HG2 -0.55 -0.01 -0.03 -0.04 2.63 1.99 2hglA8 MET 93 HG3 -0.15 -0.08 -0.17 -0.04 2.56 2.12 2hglA8 MET 93 HE3 -0.16 -0.02 -0.14 -0.04 2.10 1.74 2hglA8 ASP 94 H -0.08 0.46 -0.29 -0.55 8.40 7.95 2hglA8 ASP 94 HA -0.10 0.03 0.37 -0.75 4.63 4.18 2hglA8 ASP 94 HB2 -0.04 0.02 0.07 -0.04 2.71 2.72 2hglA8 ASP 94 HB3 0.02 0.08 0.11 -0.04 2.70 2.87 2hglA8 TRP 95 H 0.15 0.36 -0.29 -0.55 7.97 7.63 2hglA8 TRP 95 HA -0.05 0.04 0.54 -0.75 4.62 4.40 2hglA8 TRP 95 HB2 -0.04 -0.05 0.09 -0.04 3.23 3.19 2hglA8 TRP 95 HB3 -0.07 0.13 0.23 -0.04 3.23 3.48 2hglA8 TRP 95 HD1 -0.04 -0.08 0.09 -0.04 7.22 7.16 2hglA8 TRP 95 HE1 0.02 -0.02 -0.02 -0.04 10.20 10.14 2hglA8 TRP 95 HE3 -0.01 -0.02 -0.00 -0.04 7.59 7.52 2hglA8 TRP 95 HZ2 0.10 -0.00 -0.02 -0.04 7.44 7.47 2hglA8 TRP 95 HZ3 -0.18 0.01 -0.01 -0.04 7.13 6.90 2hglA8 TRP 95 HH2 0.01 0.01 -0.01 -0.04 7.19 7.16 2hglA8 VAL 96 H -0.41 0.52 0.01 -0.55 8.24 7.80 2hglA8 VAL 96 HA -1.20 0.06 0.08 -0.75 4.13 2.32 2hglA8 VAL 96 HB -0.53 0.02 -0.00 -0.04 2.12 1.57 2hglA8 VAL 96 HG13 -0.71 0.05 -0.00 -0.04 0.97 0.26 2hglA8 VAL 96 HG23 -1.09 0.01 -0.02 -0.04 0.95 -0.20 2hglA8 LEU 97 H -0.33 0.45 -0.14 -0.55 8.37 7.81 2hglA8 LEU 97 HA -0.12 0.03 0.38 -0.75 4.35 3.90 2hglA8 LEU 97 HB2 -0.17 0.15 0.03 -0.04 1.64 1.60 2hglA8 LEU 97 HB3 -0.07 -0.02 -0.02 -0.04 1.64 1.48 2hglA8 LEU 97 HG -0.03 0.01 -0.06 -0.04 1.64 1.52 2hglA8 LEU 97 HD13 -0.24 0.02 -0.11 -0.04 0.93 0.55 2hglA8 LEU 97 HD23 -0.19 -0.02 -0.09 -0.04 0.89 0.55 2hglA8 LYS 98 H -0.08 0.31 -0.54 -0.55 8.42 7.55 2hglA8 LYS 98 HA 0.01 0.05 0.65 -0.75 4.32 4.28 2hglA8 LYS 98 HB2 0.06 0.27 0.21 -0.04 1.87 2.36 2hglA8 LYS 98 HB3 0.13 0.01 0.12 -0.04 1.79 2.01 2hglA8 LYS 98 HG2 0.07 -0.04 0.05 -0.04 1.46 1.49 2hglA8 LYS 98 HG3 0.05 -0.04 0.05 -0.04 1.46 1.49 2hglA8 LYS 98 HD2 0.02 -0.07 0.02 -0.04 1.69 1.63 2hglA8 LYS 98 HD3 0.02 0.01 0.06 -0.04 1.68 1.72 2hglA8 LYS 98 HE2 -0.00 -0.08 -0.03 -0.04 2.99 2.84 2hglA8 LYS 98 HE3 -0.01 0.02 -0.08 -0.04 2.99 2.88 2hglA8 HIS 99 H -0.03 0.32 -0.08 -0.55 8.41 8.08 2hglA8 HIS 99 HA -0.03 0.02 0.49 -0.75 4.63 4.36 2hglA8 HIS 99 HB2 -0.32 -0.03 0.11 -0.04 3.26 2.99 2hglA8 HIS 99 HB3 -0.60 0.13 0.18 -0.04 3.20 2.87 2hglA8 HIS 99 HD2 -0.04 0.04 -0.03 -0.04 6.97 6.90 2hglA8 HIS 99 HE1 0.11 -0.03 0.00 -0.04 7.75 7.78 2hglA8 SER 100 H 0.04 0.59 -0.43 -0.55 8.46 8.12 2hglA8 SER 100 HA -0.01 0.04 0.63 -0.75 4.49 4.39 2hglA8 SER 100 HB2 -0.01 0.21 -0.11 -0.04 3.95 4.00 2hglA8 SER 100 HB3 0.03 -0.03 0.26 -0.04 3.93 4.15 2hglA8 GLY 101 H 0.05 0.48 0.26 -0.55 8.43 8.68 2hglA8 GLY 101 HA2 0.03 0.19 0.57 -0.51 4.01 4.28 2hglA8 GLY 101 HA3 0.03 -0.03 0.35 -0.51 4.01 3.85 2hglA8 PRO 102 HA -0.01 0.24 0.47 -0.51 4.44 4.63 2hglA8 PRO 102 HB2 0.01 0.02 0.08 -0.04 2.28 2.34 2hglA8 PRO 102 HB3 -0.03 0.12 0.06 -0.04 2.02 2.12 2hglA8 PRO 102 HG2 0.02 -0.05 -0.01 -0.04 2.03 1.95 2hglA8 PRO 102 HG3 0.00 0.13 0.02 -0.04 2.03 2.14 2hglA8 PRO 102 HD2 0.02 0.12 0.16 -0.04 3.68 3.94 2hglA8 PRO 102 HD3 0.01 0.22 0.11 -0.04 3.65 3.94