============================================================================= 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 -13.518 1.927 3.415 -99.200 -91.000 TRP 20 1.040 12.958 -10.830 -5.188 -99.200 -91.000 TRP6 20 1.020 12.041 -11.219 -7.369 -99.200 -91.000 PHE 30 1.000 4.526 3.428 1.882 -99.200 -91.000 HIS 37 0.900 -12.312 -4.903 6.828 -99.200 -91.000 HIS 44 0.900 -5.628 -8.386 -1.114 -99.200 -91.000 PHE 45 1.000 2.794 -7.244 0.059 -99.200 -91.000 TYR 47 0.840 4.443 -12.718 -4.889 -99.200 -91.000 PHE 58 1.000 -4.165 -3.720 -6.954 -99.200 -91.000 HIS 80 0.900 18.388 0.116 0.449 -99.200 -91.000 TYR 82 0.840 11.622 6.435 -5.724 -99.200 -91.000 PHE 86 1.000 -1.352 4.247 -9.342 -99.200 -91.000 HIS 89 0.900 -12.446 1.434 -7.933 -99.200 -91.000 TRP 95 1.040 -7.991 -7.418 -14.154 -99.200 -91.000 TRP6 95 1.020 -6.487 -8.686 -15.532 -99.200 -91.000 HIS 99 0.900 -0.784 -10.929 -13.207 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hglA9 MET 1 H 0.00 0.00 0.25 -0.55 8.47 8.17 2hglA9 MET 1 HA -0.26 0.09 0.13 -0.75 4.52 3.72 2hglA9 MET 1 HB2 0.08 -0.11 0.04 -0.04 2.15 2.12 2hglA9 MET 1 HB3 0.04 0.04 0.15 -0.04 2.03 2.21 2hglA9 MET 1 HG2 -0.05 0.02 -0.09 -0.04 2.63 2.47 2hglA9 MET 1 HG3 -0.25 -0.01 0.04 -0.04 2.56 2.30 2hglA9 MET 1 HE3 0.06 0.00 0.00 -0.04 2.10 2.13 2hglA9 MET 2 H -0.15 0.58 0.28 -0.55 8.47 8.64 2hglA9 MET 2 HA -0.08 -0.02 0.49 -0.75 4.52 4.16 2hglA9 MET 2 HB2 -0.04 -0.02 0.04 -0.04 2.15 2.09 2hglA9 MET 2 HB3 -0.03 0.11 0.26 -0.04 2.03 2.33 2hglA9 MET 2 HG2 -0.02 0.01 0.03 -0.04 2.63 2.61 2hglA9 MET 2 HG3 -0.03 0.02 -0.08 -0.04 2.56 2.43 2hglA9 MET 2 HE3 -0.02 0.00 0.02 -0.04 2.10 2.06 2hglA9 LEU 3 H -0.04 0.53 0.09 -0.55 8.37 8.40 2hglA9 LEU 3 HA -0.06 0.01 0.36 -0.75 4.35 3.91 2hglA9 LEU 3 HB2 -0.03 0.05 -0.18 -0.04 1.64 1.44 2hglA9 LEU 3 HB3 -0.03 0.01 -0.02 -0.04 1.64 1.57 2hglA9 LEU 3 HG -0.03 -0.01 -0.04 -0.04 1.64 1.53 2hglA9 LEU 3 HD13 -0.04 -0.01 0.06 -0.04 0.93 0.90 2hglA9 LEU 3 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 2hglA9 GLY 4 H -0.03 0.32 0.23 -0.55 8.43 8.41 2hglA9 GLY 4 HA2 -0.01 -0.09 0.27 -0.51 4.01 3.67 2hglA9 GLY 4 HA3 -0.01 0.15 0.46 -0.51 4.01 4.10 2hglA9 PRO 5 HA 0.01 0.14 0.36 -0.51 4.44 4.44 2hglA9 PRO 5 HB2 0.02 0.08 0.03 -0.04 2.28 2.36 2hglA9 PRO 5 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 2hglA9 PRO 5 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 2hglA9 PRO 5 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 2hglA9 PRO 5 HD2 0.05 0.05 0.44 -0.04 3.68 4.18 2hglA9 PRO 5 HD3 0.03 0.16 0.18 -0.04 3.65 3.98 2hglA9 GLU 6 H 0.05 0.18 -0.05 -0.55 8.60 8.24 2hglA9 GLU 6 HA 0.05 0.12 0.31 -0.75 4.29 4.02 2hglA9 GLU 6 HB2 0.08 0.05 0.08 -0.04 2.09 2.25 2hglA9 GLU 6 HB3 0.08 0.01 0.10 -0.04 1.99 2.13 2hglA9 GLU 6 HG2 0.14 0.04 -0.21 -0.04 2.34 2.27 2hglA9 GLU 6 HG3 0.19 -0.05 -0.02 -0.04 2.34 2.42 2hglA9 GLY 7 H 0.04 -0.10 -0.17 -0.55 8.43 7.66 2hglA9 GLY 7 HA2 0.04 0.10 0.12 -0.51 4.01 3.76 2hglA9 GLY 7 HA3 0.10 0.14 0.68 -0.51 4.01 4.43 2hglA9 GLY 8 H 0.01 0.00 0.01 -0.55 8.43 7.91 2hglA9 GLY 8 HA2 -0.25 0.16 0.61 -0.51 4.01 4.03 2hglA9 GLY 8 HA3 0.01 0.01 0.16 -0.51 4.01 3.69 2hglA9 GLU 9 H -0.09 -0.06 0.13 -0.55 8.60 8.03 2hglA9 GLU 9 HA -0.11 0.09 0.45 -0.75 4.29 3.96 2hglA9 GLU 9 HB2 -0.09 -0.03 0.03 -0.04 2.09 1.96 2hglA9 GLU 9 HB3 -0.08 0.31 0.08 -0.04 1.99 2.26 2hglA9 GLU 9 HG2 -0.06 0.11 0.05 -0.04 2.34 2.40 2hglA9 GLU 9 HG3 -0.10 0.11 -0.00 -0.04 2.34 2.30 2hglA9 GLY 10 H -0.09 -0.16 0.13 -0.55 8.43 7.75 2hglA9 GLY 10 HA2 -0.47 0.29 0.75 -0.51 4.01 4.07 2hglA9 GLY 10 HA3 -0.18 -0.04 0.37 -0.51 4.01 3.65 2hglA9 PHE 11 H -0.07 0.17 0.03 -0.55 8.34 7.90 2hglA9 PHE 11 HA 0.05 0.23 0.65 -0.75 4.62 4.79 2hglA9 PHE 11 HB2 0.02 0.21 -0.03 -0.04 3.15 3.31 2hglA9 PHE 11 HB3 0.03 -0.01 -0.08 -0.04 3.06 2.97 2hglA9 PHE 11 HD2 0.02 0.17 -0.17 -0.04 7.28 7.25 2hglA9 PHE 11 HE2 0.02 0.09 -0.09 -0.04 7.38 7.37 2hglA9 PHE 11 HZ 0.02 0.08 -0.02 -0.04 7.32 7.35 2hglA9 VAL 12 H 0.12 0.04 -0.21 -0.55 8.24 7.64 2hglA9 VAL 12 HA 0.16 0.24 0.45 -0.75 4.13 4.22 2hglA9 VAL 12 HB 0.14 -0.08 -0.62 -0.04 2.12 1.52 2hglA9 VAL 12 HG13 0.26 0.02 -0.44 -0.04 0.97 0.77 2hglA9 VAL 12 HG23 0.08 -0.02 -0.23 -0.04 0.95 0.73 2hglA9 VAL 13 H 0.12 0.60 0.32 -0.55 8.24 8.73 2hglA9 VAL 13 HA 0.07 0.17 0.71 -0.75 4.13 4.33 2hglA9 VAL 13 HB 0.04 0.23 0.03 -0.04 2.12 2.38 2hglA9 VAL 13 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.88 2hglA9 VAL 13 HG23 0.05 -0.00 -0.04 -0.04 0.95 0.91 2hglA9 LYS 14 H -0.04 0.67 0.14 -0.55 8.42 8.64 2hglA9 LYS 14 HA -1.02 0.13 0.88 -0.75 4.32 3.56 2hglA9 LYS 14 HB2 -1.00 -0.07 0.01 -0.04 1.87 0.78 2hglA9 LYS 14 HB3 -0.24 -0.02 0.01 -0.04 1.79 1.50 2hglA9 LYS 14 HG2 -0.22 -0.08 -0.51 -0.04 1.46 0.61 2hglA9 LYS 14 HG3 -0.88 0.20 0.05 -0.04 1.46 0.79 2hglA9 LYS 14 HD2 -0.43 -0.05 -0.07 -0.04 1.69 1.10 2hglA9 LYS 14 HD3 -0.84 -0.03 -0.12 -0.04 1.68 0.65 2hglA9 LYS 14 HE2 -0.35 -0.02 -0.08 -0.04 2.99 2.49 2hglA9 LYS 14 HE3 -0.31 -0.02 -0.19 -0.04 2.99 2.42 2hglA9 LEU 15 H -0.48 0.72 0.24 -0.55 8.37 8.31 2hglA9 LEU 15 HA -0.05 0.41 0.85 -0.75 4.35 4.81 2hglA9 LEU 15 HB2 -0.20 -0.15 -0.07 -0.04 1.64 1.17 2hglA9 LEU 15 HB3 -0.13 0.08 -0.02 -0.04 1.64 1.53 2hglA9 LEU 15 HG -0.04 0.15 -0.37 -0.04 1.64 1.33 2hglA9 LEU 15 HD13 -0.13 -0.03 -0.31 -0.04 0.93 0.41 2hglA9 LEU 15 HD23 0.02 0.02 -0.18 -0.04 0.89 0.72 2hglA9 ARG 16 H 0.00 0.78 0.27 -0.55 8.46 8.96 2hglA9 ARG 16 HA -0.06 0.13 0.67 -0.75 4.34 4.33 2hglA9 ARG 16 HB2 -0.03 0.01 -0.04 -0.04 1.90 1.80 2hglA9 ARG 16 HB3 0.14 -0.02 0.04 -0.04 1.80 1.93 2hglA9 ARG 16 HG2 -0.01 0.07 0.10 -0.04 1.67 1.79 2hglA9 ARG 16 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.60 2hglA9 ARG 16 HD2 0.04 0.01 -0.32 -0.04 3.22 2.91 2hglA9 ARG 16 HD3 0.02 0.02 -0.04 -0.04 3.22 3.17 2hglA9 GLY 17 H -0.01 0.75 0.31 -0.55 8.43 8.93 2hglA9 GLY 17 HA2 0.04 -0.05 0.38 -0.51 4.01 3.88 2hglA9 GLY 17 HA3 0.04 0.09 0.70 -0.51 4.01 4.33 2hglA9 LEU 18 H -0.05 -0.01 -0.13 -0.55 8.37 7.63 2hglA9 LEU 18 HA -0.05 0.06 0.17 -0.75 4.35 3.78 2hglA9 LEU 18 HB2 0.01 -0.08 -0.22 -0.04 1.64 1.32 2hglA9 LEU 18 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.54 2hglA9 LEU 18 HG -0.08 0.02 -0.47 -0.04 1.64 1.07 2hglA9 LEU 18 HD13 -0.03 -0.02 -0.34 -0.04 0.93 0.51 2hglA9 LEU 18 HD23 -0.16 0.01 -0.17 -0.04 0.89 0.53 2hglA9 PRO 19 HA 0.12 0.21 0.60 -0.51 4.44 4.85 2hglA9 PRO 19 HB2 0.11 -0.07 -0.02 -0.04 2.28 2.25 2hglA9 PRO 19 HB3 0.09 0.12 0.09 -0.04 2.02 2.28 2hglA9 PRO 19 HG2 0.05 -0.03 -0.02 -0.04 2.03 1.99 2hglA9 PRO 19 HG3 0.04 0.22 0.07 -0.04 2.03 2.32 2hglA9 PRO 19 HD2 0.02 -0.00 0.13 -0.04 3.68 3.78 2hglA9 PRO 19 HD3 -0.02 0.17 0.07 -0.04 3.65 3.83 2hglA9 TRP 20 H 0.29 0.21 0.14 -0.55 7.97 8.06 2hglA9 TRP 20 HA -0.01 0.09 0.38 -0.75 4.62 4.32 2hglA9 TRP 20 HB2 0.00 0.05 0.16 -0.04 3.23 3.39 2hglA9 TRP 20 HB3 -0.00 0.00 0.09 -0.04 3.23 3.28 2hglA9 TRP 20 HD1 0.01 -0.01 0.09 -0.04 7.22 7.27 2hglA9 TRP 20 HE1 0.03 0.01 0.06 -0.04 10.20 10.26 2hglA9 TRP 20 HE3 0.01 0.06 0.04 -0.04 7.59 7.65 2hglA9 TRP 20 HZ2 0.04 0.07 0.10 -0.04 7.44 7.62 2hglA9 TRP 20 HZ3 0.03 0.12 -0.05 -0.04 7.13 7.19 2hglA9 TRP 20 HH2 0.04 0.01 0.08 -0.04 7.19 7.28 2hglA9 SER 21 H 0.10 0.07 -0.97 -0.55 8.46 7.12 2hglA9 SER 21 HA 0.03 0.17 0.67 -0.75 4.49 4.61 2hglA9 SER 21 HB2 0.05 -0.01 0.05 -0.04 3.95 4.00 2hglA9 SER 21 HB3 0.10 0.03 -0.15 -0.04 3.93 3.87 2hglA9 CYS 22 H 0.02 0.37 0.03 -0.55 8.50 8.37 2hglA9 CYS 22 HA 0.01 0.00 0.48 -0.75 4.58 4.32 2hglA9 CYS 22 HB2 0.07 0.06 0.08 -0.04 2.97 3.13 2hglA9 CYS 22 HB3 0.20 0.01 -0.07 -0.04 2.97 3.08 2hglA9 SER 23 H -0.06 0.14 0.22 -0.55 8.46 8.23 2hglA9 SER 23 HA -1.19 0.17 0.52 -0.75 4.49 3.24 2hglA9 SER 23 HB2 -0.25 -0.06 0.14 -0.04 3.95 3.74 2hglA9 SER 23 HB3 -0.25 0.22 -0.08 -0.04 3.93 3.78 2hglA9 VAL 24 H -0.36 0.27 0.10 -0.55 8.24 7.71 2hglA9 VAL 24 HA 0.24 0.08 0.48 -0.75 4.13 4.17 2hglA9 VAL 24 HB -0.01 0.03 0.06 -0.04 2.12 2.17 2hglA9 VAL 24 HG13 0.07 0.01 0.05 -0.04 0.97 1.07 2hglA9 VAL 24 HG23 0.07 0.03 0.08 -0.04 0.95 1.10 2hglA9 GLU 25 H -0.03 0.11 -0.32 -0.55 8.60 7.81 2hglA9 GLU 25 HA 0.03 0.17 0.56 -0.75 4.29 4.30 2hglA9 GLU 25 HB2 -0.00 0.02 0.02 -0.04 2.09 2.09 2hglA9 GLU 25 HB3 0.01 0.07 0.06 -0.04 1.99 2.10 2hglA9 GLU 25 HG2 -0.00 0.07 -0.00 -0.04 2.34 2.37 2hglA9 GLU 25 HG3 0.00 0.04 -0.04 -0.04 2.34 2.30 2hglA9 ASP 26 H 0.04 0.27 -0.24 -0.55 8.40 7.93 2hglA9 ASP 26 HA 0.07 0.16 0.45 -0.75 4.63 4.56 2hglA9 ASP 26 HB2 0.02 -0.00 0.11 -0.04 2.71 2.80 2hglA9 ASP 26 HB3 0.08 -0.06 0.15 -0.04 2.70 2.82 2hglA9 VAL 27 H 0.17 0.16 -0.14 -0.55 8.24 7.88 2hglA9 VAL 27 HA 0.26 0.13 0.50 -0.75 4.13 4.26 2hglA9 VAL 27 HB 0.38 -0.01 -0.08 -0.04 2.12 2.37 2hglA9 VAL 27 HG13 0.22 0.01 0.04 -0.04 0.97 1.19 2hglA9 VAL 27 HG23 0.09 0.00 -0.15 -0.04 0.95 0.86 2hglA9 GLN 28 H 0.12 0.18 -0.17 -0.55 8.47 8.06 2hglA9 GLN 28 HA 0.05 0.05 0.30 -0.75 4.36 4.01 2hglA9 GLN 28 HB2 0.06 0.05 0.12 -0.04 2.15 2.35 2hglA9 GLN 28 HB3 0.04 0.05 -0.01 -0.04 2.02 2.06 2hglA9 GLN 28 HG2 0.05 -0.06 -0.04 -0.04 2.40 2.31 2hglA9 GLN 28 HG3 0.08 0.05 0.13 -0.04 2.39 2.61 2hglA9 GLN 28 HE21 0.05 0.31 -0.08 -0.04 6.97 7.21 2hglA9 GLN 28 HE22 0.03 -0.12 -0.14 -0.04 7.69 7.42 2hglA9 ASN 29 H 0.08 0.29 -0.27 -0.55 8.53 8.09 2hglA9 ASN 29 HA 0.04 0.05 0.45 -0.75 4.76 4.53 2hglA9 ASN 29 HB2 0.05 0.11 0.18 -0.04 2.88 3.17 2hglA9 ASN 29 HB3 0.09 -0.06 0.21 -0.04 2.79 2.99 2hglA9 ASN 29 HD21 0.07 -0.06 0.02 -0.04 7.03 7.02 2hglA9 ASN 29 HD22 0.05 0.04 -0.02 -0.04 7.74 7.77 2hglA9 PHE 30 H 0.22 0.42 -0.30 -0.55 8.34 8.12 2hglA9 PHE 30 HA -0.01 0.03 0.38 -0.75 4.62 4.28 2hglA9 PHE 30 HB2 0.01 -0.02 0.15 -0.04 3.15 3.25 2hglA9 PHE 30 HB3 0.02 0.06 0.16 -0.04 3.06 3.26 2hglA9 PHE 30 HD2 -0.01 0.01 0.01 -0.04 7.28 7.24 2hglA9 PHE 30 HE2 -0.02 -0.03 -0.06 -0.04 7.38 7.23 2hglA9 PHE 30 HZ -0.02 0.27 0.03 -0.04 7.32 7.56 2hglA9 LEU 31 H -0.02 0.26 -0.60 -0.55 8.37 7.46 2hglA9 LEU 31 HA -0.37 0.19 0.65 -0.75 4.35 4.07 2hglA9 LEU 31 HB2 -0.08 0.17 -0.02 -0.04 1.64 1.66 2hglA9 LEU 31 HB3 -0.14 -0.17 0.03 -0.04 1.64 1.31 2hglA9 LEU 31 HG -1.23 0.03 -0.53 -0.04 1.64 -0.13 2hglA9 LEU 31 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 2hglA9 LEU 31 HD23 -0.37 -0.01 -0.09 -0.04 0.89 0.38 2hglA9 SER 32 H -0.06 0.42 -0.13 -0.55 8.46 8.15 2hglA9 SER 32 HA -0.02 0.12 0.14 -0.75 4.49 3.98 2hglA9 SER 32 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.94 2hglA9 SER 32 HB3 -0.00 0.04 0.16 -0.04 3.93 4.09 2hglA9 ASP 33 H -0.06 0.29 0.09 -0.55 8.40 8.16 2hglA9 ASP 33 HA -0.03 0.05 0.71 -0.75 4.63 4.60 2hglA9 ASP 33 HB2 -0.05 -0.09 -0.02 -0.04 2.71 2.52 2hglA9 ASP 33 HB3 -0.04 -0.03 0.12 -0.04 2.70 2.71 2hglA9 CYS 34 H -0.05 0.59 -0.02 -0.55 8.50 8.47 2hglA9 CYS 34 HA -0.03 -0.07 0.21 -0.75 4.58 3.92 2hglA9 CYS 34 HB2 -0.03 -0.19 -0.02 -0.04 2.97 2.69 2hglA9 CYS 34 HB3 -0.06 0.19 0.05 -0.04 2.97 3.11 2hglA9 THR 35 H -0.01 -0.03 0.13 -0.55 8.28 7.81 2hglA9 THR 35 HA 0.00 0.26 0.59 -0.75 4.39 4.48 2hglA9 THR 35 HB 0.01 -0.28 0.08 -0.04 4.32 4.09 2hglA9 THR 35 HG23 0.01 0.03 -0.03 -0.04 1.22 1.19 2hglA9 ILE 36 H 0.03 -0.09 0.03 -0.55 8.25 7.67 2hglA9 ILE 36 HA 0.08 -0.12 0.31 -0.75 4.18 3.70 2hglA9 ILE 36 HB 0.05 0.26 0.19 -0.04 1.89 2.34 2hglA9 ILE 36 HG12 0.06 0.09 -0.17 -0.04 1.49 1.43 2hglA9 ILE 36 HG13 0.07 -0.01 -0.20 -0.04 1.21 1.02 2hglA9 ILE 36 HG23 0.08 0.02 -0.25 -0.04 0.93 0.74 2hglA9 ILE 36 HD13 0.04 0.03 -0.33 -0.04 0.88 0.58 2hglA9 HIS 37 H 0.20 0.52 -0.16 -0.55 8.41 8.43 2hglA9 HIS 37 HA 0.06 0.12 0.42 -0.75 4.63 4.48 2hglA9 HIS 37 HB2 0.14 0.14 -0.20 -0.04 3.26 3.30 2hglA9 HIS 37 HB3 0.09 0.05 -0.05 -0.04 3.20 3.25 2hglA9 HIS 37 HD2 0.05 0.06 0.01 -0.04 6.97 7.05 2hglA9 HIS 37 HE1 0.06 0.00 0.02 -0.04 7.75 7.79 2hglA9 ASP 38 H 0.04 0.40 -1.26 -0.55 8.40 7.03 2hglA9 ASP 38 HA -0.04 0.12 0.25 -0.75 4.63 4.21 2hglA9 ASP 38 HB2 -0.05 0.27 0.26 -0.04 2.71 3.16 2hglA9 ASP 38 HB3 0.02 -0.27 -0.20 -0.04 2.70 2.21 2hglA9 GLY 39 H 0.04 -0.02 -0.15 -0.55 8.43 7.75 2hglA9 GLY 39 HA2 0.03 0.19 0.36 -0.51 4.01 4.09 2hglA9 GLY 39 HA3 0.02 0.22 0.59 -0.51 4.01 4.33 2hglA9 ALA 40 H 0.02 0.06 0.02 -0.55 8.40 7.95 2hglA9 ALA 40 HA 0.05 0.15 0.79 -0.75 4.34 4.57 2hglA9 ALA 40 HB3 0.02 0.05 -0.00 -0.04 1.41 1.43 2hglA9 ALA 41 H 0.02 -0.04 0.08 -0.55 8.40 7.91 2hglA9 ALA 41 HA 0.00 0.21 0.36 -0.75 4.34 4.15 2hglA9 ALA 41 HB3 0.02 0.05 0.11 -0.04 1.41 1.55 2hglA9 GLY 42 H -0.00 -0.08 -0.82 -0.55 8.43 6.98 2hglA9 GLY 42 HA2 0.04 0.18 0.53 -0.51 4.01 4.24 2hglA9 GLY 42 HA3 0.09 0.06 0.28 -0.51 4.01 3.93 2hglA9 VAL 43 H -0.08 0.21 -0.01 -0.55 8.24 7.81 2hglA9 VAL 43 HA -0.05 0.13 0.81 -0.75 4.13 4.27 2hglA9 VAL 43 HB 0.10 0.02 0.05 -0.04 2.12 2.24 2hglA9 VAL 43 HG13 0.07 -0.04 -0.10 -0.04 0.97 0.86 2hglA9 VAL 43 HG23 0.23 0.01 -0.01 -0.04 0.95 1.14 2hglA9 HIS 44 H 0.03 0.59 0.42 -0.55 8.41 8.91 2hglA9 HIS 44 HA 0.20 0.10 0.73 -0.75 4.63 4.90 2hglA9 HIS 44 HB2 0.08 -0.08 -0.02 -0.04 3.26 3.20 2hglA9 HIS 44 HB3 0.09 0.05 0.03 -0.04 3.20 3.33 2hglA9 HIS 44 HD2 0.05 0.02 -0.11 -0.04 6.97 6.90 2hglA9 HIS 44 HE1 0.06 -0.12 -0.12 -0.04 7.75 7.53 2hglA9 PHE 45 H 0.39 0.25 0.20 -0.55 8.34 8.62 2hglA9 PHE 45 HA 0.02 0.12 1.01 -0.75 4.62 5.02 2hglA9 PHE 45 HB2 0.13 -0.02 0.07 -0.04 3.15 3.29 2hglA9 PHE 45 HB3 -0.19 0.12 0.03 -0.04 3.06 2.98 2hglA9 PHE 45 HD2 -0.04 0.05 -0.19 -0.04 7.28 7.05 2hglA9 PHE 45 HE2 -0.01 -0.02 -0.29 -0.04 7.38 7.02 2hglA9 PHE 45 HZ 0.01 0.05 -0.54 -0.04 7.32 6.80 2hglA9 ILE 46 H -0.08 0.56 0.24 -0.55 8.25 8.42 2hglA9 ILE 46 HA 0.12 0.22 0.84 -0.75 4.18 4.61 2hglA9 ILE 46 HB -0.02 -0.05 -0.11 -0.04 1.89 1.67 2hglA9 ILE 46 HG12 0.13 -0.04 -0.42 -0.04 1.49 1.11 2hglA9 ILE 46 HG13 -0.02 -0.04 -0.67 -0.04 1.21 0.44 2hglA9 ILE 46 HG23 0.12 0.06 0.01 -0.04 0.93 1.08 2hglA9 ILE 46 HD13 0.15 0.04 -0.21 -0.04 0.88 0.82 2hglA9 TYR 47 H 0.14 0.41 0.19 -0.55 8.29 8.48 2hglA9 TYR 47 HA -0.05 0.10 0.49 -0.75 4.56 4.34 2hglA9 TYR 47 HB2 -0.03 0.06 -0.12 -0.04 3.06 2.93 2hglA9 TYR 47 HB3 -0.06 -0.03 -0.65 -0.04 2.98 2.20 2hglA9 TYR 47 HD2 -0.08 0.04 -0.31 -0.04 7.15 6.76 2hglA9 TYR 47 HE2 -0.13 -0.02 -0.12 -0.04 6.85 6.54 2hglA9 THR 48 H 0.12 0.63 0.19 -0.55 8.28 8.66 2hglA9 THR 48 HA 0.17 0.11 0.33 -0.75 4.39 4.25 2hglA9 THR 48 HB 0.13 -0.02 0.14 -0.04 4.32 4.52 2hglA9 THR 48 HG23 0.10 0.03 -0.07 -0.04 1.22 1.24 2hglA9 ARG 49 H 0.02 0.07 0.02 -0.55 8.46 8.01 2hglA9 ARG 49 HA -0.05 0.30 -0.47 -0.75 4.34 3.37 2hglA9 ARG 49 HB2 -0.05 0.19 0.01 -0.04 1.90 2.01 2hglA9 ARG 49 HB3 -0.10 -0.07 -0.03 -0.04 1.80 1.56 2hglA9 ARG 49 HG2 -0.13 0.15 -0.45 -0.04 1.67 1.20 2hglA9 ARG 49 HG3 -0.14 -0.22 -0.32 -0.04 1.67 0.95 2hglA9 ARG 49 HD2 -0.67 0.27 -0.02 -0.04 3.22 2.76 2hglA9 ARG 49 HD3 -0.98 -0.06 -0.12 -0.04 3.22 2.02 2hglA9 GLU 50 H -0.07 0.24 0.03 -0.55 8.60 8.25 2hglA9 GLU 50 HA -0.32 0.06 0.07 -0.75 4.29 3.34 2hglA9 GLU 50 HB2 -0.11 0.02 0.16 -0.04 2.09 2.12 2hglA9 GLU 50 HB3 -0.16 0.05 0.07 -0.04 1.99 1.91 2hglA9 GLU 50 HG2 -0.16 0.02 0.07 -0.04 2.34 2.23 2hglA9 GLU 50 HG3 -0.40 0.00 0.09 -0.04 2.34 1.99 2hglA9 GLY 51 H -0.01 0.20 -0.38 -0.55 8.43 7.69 2hglA9 GLY 51 HA2 -0.05 0.17 0.78 -0.51 4.01 4.40 2hglA9 GLY 51 HA3 0.02 0.01 0.29 -0.51 4.01 3.82 2hglA9 ARG 52 H 0.11 0.45 0.07 -0.55 8.46 8.53 2hglA9 ARG 52 HA 0.10 0.17 0.82 -0.75 4.34 4.68 2hglA9 ARG 52 HB2 0.17 -0.01 -0.35 -0.04 1.90 1.66 2hglA9 ARG 52 HB3 0.13 -0.06 0.06 -0.04 1.80 1.89 2hglA9 ARG 52 HG2 0.28 0.02 -0.07 -0.04 1.67 1.86 2hglA9 ARG 52 HG3 0.47 0.05 -0.01 -0.04 1.67 2.14 2hglA9 ARG 52 HD2 0.16 0.02 -0.04 -0.04 3.22 3.31 2hglA9 ARG 52 HD3 0.15 -0.01 -0.08 -0.04 3.22 3.25 2hglA9 GLN 53 H -0.91 0.19 0.06 -0.55 8.47 7.26 2hglA9 GLN 53 HA -0.58 0.09 0.53 -0.75 4.36 3.65 2hglA9 GLN 53 HB2 -0.90 0.03 0.12 -0.04 2.15 1.35 2hglA9 GLN 53 HB3 -0.87 -0.01 0.10 -0.04 2.02 1.20 2hglA9 GLN 53 HG2 -0.42 -0.16 0.04 -0.04 2.40 1.82 2hglA9 GLN 53 HG3 -1.18 0.07 0.05 -0.04 2.39 1.29 2hglA9 GLN 53 HE21 -0.16 -0.08 -0.02 -0.04 6.97 6.68 2hglA9 GLN 53 HE22 -0.19 0.36 -0.00 -0.04 7.69 7.82 2hglA9 SER 54 H -0.22 0.45 0.15 -0.55 8.46 8.30 2hglA9 SER 54 HA 0.07 0.15 0.33 -0.75 4.49 4.29 2hglA9 SER 54 HB2 0.02 0.04 -0.00 -0.04 3.95 3.97 2hglA9 SER 54 HB3 0.03 -0.03 -0.16 -0.04 3.93 3.72 2hglA9 GLY 55 H -0.08 0.04 -0.39 -0.55 8.43 7.46 2hglA9 GLY 55 HA2 0.00 0.06 0.13 -0.51 4.01 3.69 2hglA9 GLY 55 HA3 0.04 0.20 0.48 -0.51 4.01 4.22 2hglA9 GLU 56 H -0.09 0.14 0.00 -0.55 8.60 8.11 2hglA9 GLU 56 HA -0.12 0.12 0.53 -0.75 4.29 4.07 2hglA9 GLU 56 HB2 -0.07 -0.12 -0.11 -0.04 2.09 1.75 2hglA9 GLU 56 HB3 -0.13 0.13 0.16 -0.04 1.99 2.10 2hglA9 GLU 56 HG2 -0.08 0.01 0.14 -0.04 2.34 2.37 2hglA9 GLU 56 HG3 -0.04 0.10 -0.59 -0.04 2.34 1.76 2hglA9 ALA 57 H -0.26 0.64 0.32 -0.55 8.40 8.56 2hglA9 ALA 57 HA -0.19 0.02 0.61 -0.75 4.34 4.02 2hglA9 ALA 57 HB3 -0.69 0.04 0.00 -0.04 1.41 0.71 2hglA9 PHE 58 H -0.02 0.75 0.32 -0.55 8.34 8.84 2hglA9 PHE 58 HA -0.04 0.21 0.73 -0.75 4.62 4.76 2hglA9 PHE 58 HB2 -0.08 0.01 -0.04 -0.04 3.15 2.99 2hglA9 PHE 58 HB3 -0.03 -0.06 -0.11 -0.04 3.06 2.81 2hglA9 PHE 58 HD2 -0.10 -0.08 -0.36 -0.04 7.28 6.71 2hglA9 PHE 58 HE2 -0.17 -0.01 -0.12 -0.04 7.38 7.03 2hglA9 PHE 58 HZ -0.22 0.03 -0.08 -0.04 7.32 7.00 2hglA9 VAL 59 H 0.15 0.72 0.22 -0.55 8.24 8.78 2hglA9 VAL 59 HA 0.13 0.22 0.79 -0.75 4.13 4.52 2hglA9 VAL 59 HB 0.05 0.06 0.03 -0.04 2.12 2.22 2hglA9 VAL 59 HG13 0.07 -0.02 -0.37 -0.04 0.97 0.60 2hglA9 VAL 59 HG23 -0.03 -0.02 -0.29 -0.04 0.95 0.57 2hglA9 GLU 60 H 0.20 0.87 0.17 -0.55 8.60 9.29 2hglA9 GLU 60 HA 0.15 -0.09 0.38 -0.75 4.29 3.97 2hglA9 GLU 60 HB2 0.14 0.06 0.28 -0.04 2.09 2.53 2hglA9 GLU 60 HB3 0.07 0.05 0.06 -0.04 1.99 2.12 2hglA9 GLU 60 HG2 0.16 -0.02 -0.00 -0.04 2.34 2.43 2hglA9 GLU 60 HG3 0.11 0.11 0.05 -0.04 2.34 2.57 2hglA9 LEU 61 H 0.18 0.70 0.15 -0.55 8.37 8.85 2hglA9 LEU 61 HA 0.11 -0.02 0.55 -0.75 4.35 4.24 2hglA9 LEU 61 HB2 0.11 0.21 0.09 -0.04 1.64 2.01 2hglA9 LEU 61 HB3 0.02 -0.25 0.06 -0.04 1.64 1.44 2hglA9 LEU 61 HG 0.08 0.02 -0.13 -0.04 1.64 1.56 2hglA9 LEU 61 HD13 0.05 0.09 -0.14 -0.04 0.93 0.89 2hglA9 LEU 61 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 2hglA9 GLY 62 H 0.06 0.04 0.03 -0.55 8.43 8.01 2hglA9 GLY 62 HA2 0.28 0.19 0.31 -0.51 4.01 4.28 2hglA9 GLY 62 HA3 0.11 0.23 -0.22 -0.51 4.01 3.61 2hglA9 SER 63 H -0.18 0.12 -0.09 -0.55 8.46 7.77 2hglA9 SER 63 HA -1.13 0.21 0.20 -0.75 4.49 3.02 2hglA9 SER 63 HB2 -0.33 0.03 0.19 -0.04 3.95 3.80 2hglA9 SER 63 HB3 -0.17 0.32 0.09 -0.04 3.93 4.13 2hglA9 GLU 64 H -1.04 0.29 0.11 -0.55 8.60 7.42 2hglA9 GLU 64 HA -0.20 0.10 0.72 -0.75 4.29 4.15 2hglA9 GLU 64 HB2 0.04 0.05 0.11 -0.04 2.09 2.25 2hglA9 GLU 64 HB3 -0.05 0.08 0.01 -0.04 1.99 1.99 2hglA9 GLU 64 HG2 0.10 -0.06 0.13 -0.04 2.34 2.47 2hglA9 GLU 64 HG3 0.28 0.06 0.01 -0.04 2.34 2.64 2hglA9 ASP 65 H -0.23 0.05 -0.17 -0.55 8.40 7.50 2hglA9 ASP 65 HA -0.07 0.19 0.69 -0.75 4.63 4.69 2hglA9 ASP 65 HB2 -0.10 -0.03 0.07 -0.04 2.71 2.60 2hglA9 ASP 65 HB3 -0.06 0.11 0.03 -0.04 2.70 2.73 2hglA9 ASP 66 H -0.16 -0.02 -0.31 -0.55 8.40 7.36 2hglA9 ASP 66 HA -0.06 0.13 0.55 -0.75 4.63 4.50 2hglA9 ASP 66 HB2 -0.09 -0.05 0.19 -0.04 2.71 2.71 2hglA9 ASP 66 HB3 -0.03 -0.04 0.12 -0.04 2.70 2.72 2hglA9 VAL 67 H -0.09 0.25 -0.16 -0.55 8.24 7.69 2hglA9 VAL 67 HA 0.02 0.07 0.40 -0.75 4.13 3.87 2hglA9 VAL 67 HB 0.07 0.06 0.01 -0.04 2.12 2.21 2hglA9 VAL 67 HG13 0.13 0.07 0.03 -0.04 0.97 1.15 2hglA9 VAL 67 HG23 0.05 0.06 -0.06 -0.04 0.95 0.96 2hglA9 LYS 68 H -0.03 0.47 -0.19 -0.55 8.42 8.11 2hglA9 LYS 68 HA -0.01 0.02 0.42 -0.75 4.32 3.99 2hglA9 LYS 68 HB2 -0.04 0.05 0.23 -0.04 1.87 2.07 2hglA9 LYS 68 HB3 -0.03 0.01 0.04 -0.04 1.79 1.77 2hglA9 LYS 68 HG2 -0.01 -0.00 0.05 -0.04 1.46 1.46 2hglA9 LYS 68 HG3 -0.01 0.06 0.10 -0.04 1.46 1.57 2hglA9 LYS 68 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.62 2hglA9 LYS 68 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2hglA9 LYS 68 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 2hglA9 LYS 68 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2hglA9 MET 69 H -0.05 0.40 -0.21 -0.55 8.47 8.07 2hglA9 MET 69 HA -0.06 0.04 0.44 -0.75 4.52 4.18 2hglA9 MET 69 HB2 -0.05 0.05 0.13 -0.04 2.15 2.24 2hglA9 MET 69 HB3 -0.07 0.03 0.02 -0.04 2.03 1.97 2hglA9 MET 69 HG2 -0.05 0.18 0.03 -0.04 2.63 2.75 2hglA9 MET 69 HG3 -0.05 -0.06 -0.07 -0.04 2.56 2.34 2hglA9 MET 69 HE3 -0.04 -0.01 -0.09 -0.04 2.10 1.92 2hglA9 ALA 70 H -0.04 0.39 -0.26 -0.55 8.40 7.94 2hglA9 ALA 70 HA -0.10 0.08 0.53 -0.75 4.34 4.10 2hglA9 ALA 70 HB3 0.01 0.00 0.05 -0.04 1.41 1.44 2hglA9 LEU 71 H -0.01 0.60 0.02 -0.55 8.37 8.43 2hglA9 LEU 71 HA -0.02 0.05 0.42 -0.75 4.35 4.05 2hglA9 LEU 71 HB2 -0.02 0.08 0.11 -0.04 1.64 1.78 2hglA9 LEU 71 HB3 -0.02 -0.03 0.08 -0.04 1.64 1.64 2hglA9 LEU 71 HG 0.01 0.04 -0.24 -0.04 1.64 1.40 2hglA9 LEU 71 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 2hglA9 LEU 71 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 2hglA9 LYS 72 H -0.04 0.47 -0.28 -0.55 8.42 8.02 2hglA9 LYS 72 HA -0.03 -0.01 0.46 -0.75 4.32 3.99 2hglA9 LYS 72 HB2 -0.08 0.14 0.01 -0.04 1.87 1.90 2hglA9 LYS 72 HB3 -0.05 -0.07 0.10 -0.04 1.79 1.73 2hglA9 LYS 72 HG2 -0.04 -0.07 0.05 -0.04 1.46 1.35 2hglA9 LYS 72 HG3 -0.05 0.16 0.20 -0.04 1.46 1.72 2hglA9 LYS 72 HD2 -0.04 -0.06 0.02 -0.04 1.69 1.57 2hglA9 LYS 72 HD3 -0.05 -0.09 0.01 -0.04 1.68 1.51 2hglA9 LYS 72 HE2 -0.07 -0.00 0.02 -0.04 2.99 2.90 2hglA9 LYS 72 HE3 -0.06 -0.07 0.02 -0.04 2.99 2.85 2hglA9 LYS 73 H -0.04 0.39 -0.59 -0.55 8.42 7.62 2hglA9 LYS 73 HA 0.03 0.08 0.69 -0.75 4.32 4.36 2hglA9 LYS 73 HB2 -0.10 0.14 0.11 -0.04 1.87 1.97 2hglA9 LYS 73 HB3 0.09 -0.07 0.20 -0.04 1.79 1.96 2hglA9 LYS 73 HG2 -0.18 -0.02 -0.12 -0.04 1.46 1.10 2hglA9 LYS 73 HG3 -0.56 0.04 0.03 -0.04 1.46 0.93 2hglA9 LYS 73 HD2 -0.06 -0.03 -0.00 -0.04 1.69 1.56 2hglA9 LYS 73 HD3 -0.14 -0.03 -0.03 -0.04 1.68 1.44 2hglA9 LYS 73 HE2 -0.39 0.21 0.16 -0.04 2.99 2.93 2hglA9 LYS 73 HE3 -0.25 -0.06 0.10 -0.04 2.99 2.75 2hglA9 ASP 74 H 0.00 0.44 -0.17 -0.55 8.40 8.12 2hglA9 ASP 74 HA -0.00 0.00 0.33 -0.75 4.63 4.21 2hglA9 ASP 74 HB2 -0.14 0.05 0.32 -0.04 2.71 2.91 2hglA9 ASP 74 HB3 -0.05 0.06 0.28 -0.04 2.70 2.95 2hglA9 ARG 75 H 0.05 0.12 -0.54 -0.55 8.46 7.54 2hglA9 ARG 75 HA 0.04 0.03 0.25 -0.75 4.34 3.91 2hglA9 ARG 75 HB2 -0.02 -0.05 -0.17 -0.04 1.90 1.62 2hglA9 ARG 75 HB3 0.03 -0.03 0.17 -0.04 1.80 1.93 2hglA9 ARG 75 HG2 -0.03 -0.05 0.13 -0.04 1.67 1.68 2hglA9 ARG 75 HG3 -0.07 0.10 0.39 -0.04 1.67 2.04 2hglA9 ARG 75 HD2 -0.06 -0.04 0.02 -0.04 3.22 3.09 2hglA9 ARG 75 HD3 -0.09 -0.05 0.05 -0.04 3.22 3.09 2hglA9 GLU 76 H 0.13 0.62 0.16 -0.55 8.60 8.96 2hglA9 GLU 76 HA 0.07 0.05 0.52 -0.75 4.29 4.17 2hglA9 GLU 76 HB2 0.35 0.31 0.26 -0.04 2.09 2.97 2hglA9 GLU 76 HB3 0.27 0.09 0.10 -0.04 1.99 2.42 2hglA9 GLU 76 HG2 0.10 -0.05 0.14 -0.04 2.34 2.48 2hglA9 GLU 76 HG3 0.21 0.07 0.14 -0.04 2.34 2.72 2hglA9 SER 77 H -0.03 0.26 0.21 -0.55 8.46 8.36 2hglA9 SER 77 HA -0.27 0.14 0.46 -0.75 4.49 4.06 2hglA9 SER 77 HB2 -0.32 -0.09 0.03 -0.04 3.95 3.53 2hglA9 SER 77 HB3 -0.72 0.03 -0.08 -0.04 3.93 3.13 2hglA9 MET 78 H -0.17 0.33 0.14 -0.55 8.47 8.23 2hglA9 MET 78 HA 0.06 0.23 0.73 -0.75 4.52 4.78 2hglA9 MET 78 HB2 0.13 0.04 0.15 -0.04 2.15 2.43 2hglA9 MET 78 HB3 -0.27 -0.01 -0.04 -0.04 2.03 1.67 2hglA9 MET 78 HG2 0.02 -0.01 -0.09 -0.04 2.63 2.51 2hglA9 MET 78 HG3 -0.01 -0.01 -0.03 -0.04 2.56 2.47 2hglA9 MET 78 HE3 0.04 -0.00 -0.16 -0.04 2.10 1.93 2hglA9 GLY 79 H -0.11 0.03 0.05 -0.55 8.43 7.86 2hglA9 GLY 79 HA2 -0.19 0.01 0.37 -0.51 4.01 3.69 2hglA9 GLY 79 HA3 -0.05 0.16 0.49 -0.51 4.01 4.09 2hglA9 HIS 80 H -0.35 0.18 0.10 -0.55 8.41 7.79 2hglA9 HIS 80 HA -0.03 0.04 0.34 -0.75 4.63 4.23 2hglA9 HIS 80 HB2 -0.00 0.12 0.02 -0.04 3.26 3.37 2hglA9 HIS 80 HB3 0.00 0.02 0.15 -0.04 3.20 3.33 2hglA9 HIS 80 HD2 -0.00 0.02 0.04 -0.04 6.97 6.98 2hglA9 HIS 80 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 2hglA9 ARG 81 H -0.06 0.04 -0.75 -0.55 8.46 7.15 2hglA9 ARG 81 HA 0.08 0.13 0.73 -0.75 4.34 4.53 2hglA9 ARG 81 HB2 0.04 0.01 -0.04 -0.04 1.90 1.86 2hglA9 ARG 81 HB3 0.03 0.13 -0.17 -0.04 1.80 1.75 2hglA9 ARG 81 HG2 0.09 0.04 -0.17 -0.04 1.67 1.58 2hglA9 ARG 81 HG3 0.08 -0.11 -0.07 -0.04 1.67 1.54 2hglA9 ARG 81 HD2 0.10 0.25 0.13 -0.04 3.22 3.66 2hglA9 ARG 81 HD3 0.13 -0.01 0.17 -0.04 3.22 3.46 2hglA9 TYR 82 H 0.20 0.22 0.12 -0.55 8.29 8.28 2hglA9 TYR 82 HA -0.06 0.18 0.54 -0.75 4.56 4.47 2hglA9 TYR 82 HB2 -0.02 -0.02 0.13 -0.04 3.06 3.10 2hglA9 TYR 82 HB3 -0.04 0.07 0.03 -0.04 2.98 3.00 2hglA9 TYR 82 HD2 -0.01 0.10 -0.05 -0.04 7.15 7.15 2hglA9 TYR 82 HE2 -0.00 0.02 -0.07 -0.04 6.85 6.76 2hglA9 ILE 83 H 0.01 0.82 -0.04 -0.55 8.25 8.48 2hglA9 ILE 83 HA -0.16 0.09 0.68 -0.75 4.18 4.04 2hglA9 ILE 83 HB -0.57 0.02 -0.07 -0.04 1.89 1.23 2hglA9 ILE 83 HG12 -0.33 -0.11 -0.52 -0.04 1.49 0.48 2hglA9 ILE 83 HG13 -0.97 0.05 -0.38 -0.04 1.21 -0.13 2hglA9 ILE 83 HG23 -0.89 -0.01 -0.16 -0.04 0.93 -0.17 2hglA9 ILE 83 HD13 -0.31 0.02 -0.26 -0.04 0.88 0.30 2hglA9 GLU 84 H -0.00 0.69 0.20 -0.55 8.60 8.95 2hglA9 GLU 84 HA -0.05 0.25 0.52 -0.75 4.29 4.27 2hglA9 GLU 84 HB2 -0.01 -0.03 0.17 -0.04 2.09 2.17 2hglA9 GLU 84 HB3 0.06 -0.04 0.19 -0.04 1.99 2.15 2hglA9 GLU 84 HG2 -0.48 -0.10 -0.18 -0.04 2.34 1.54 2hglA9 GLU 84 HG3 -0.31 0.27 0.17 -0.04 2.34 2.43 2hglA9 VAL 85 H -0.10 0.44 0.16 -0.55 8.24 8.19 2hglA9 VAL 85 HA 0.03 0.23 0.94 -0.75 4.13 4.58 2hglA9 VAL 85 HB 0.02 -0.02 -0.15 -0.04 2.12 1.93 2hglA9 VAL 85 HG13 0.05 -0.02 -0.20 -0.04 0.97 0.76 2hglA9 VAL 85 HG23 0.22 0.05 -0.25 -0.04 0.95 0.93 2hglA9 PHE 86 H 0.17 0.61 0.19 -0.55 8.34 8.76 2hglA9 PHE 86 HA -0.03 0.12 0.82 -0.75 4.62 4.78 2hglA9 PHE 86 HB2 -0.14 -0.08 0.04 -0.04 3.15 2.92 2hglA9 PHE 86 HB3 -0.07 0.13 -0.07 -0.04 3.06 3.01 2hglA9 PHE 86 HD2 -0.08 0.00 -0.15 -0.04 7.28 7.01 2hglA9 PHE 86 HE2 -0.05 -0.00 -0.08 -0.04 7.38 7.21 2hglA9 PHE 86 HZ -0.03 0.00 -0.05 -0.04 7.32 7.20 2hglA9 LYS 87 H 0.12 0.17 0.18 -0.55 8.42 8.35 2hglA9 LYS 87 HA 0.08 0.16 0.85 -0.75 4.32 4.66 2hglA9 LYS 87 HB2 0.07 0.01 0.10 -0.04 1.87 2.00 2hglA9 LYS 87 HB3 0.08 0.01 0.11 -0.04 1.79 1.95 2hglA9 LYS 87 HG2 0.12 0.03 -0.05 -0.04 1.46 1.52 2hglA9 LYS 87 HG3 0.11 0.05 0.11 -0.04 1.46 1.69 2hglA9 LYS 87 HD2 0.13 -0.08 -0.05 -0.04 1.69 1.64 2hglA9 LYS 87 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.69 2hglA9 LYS 87 HE2 0.09 -0.00 -0.00 -0.04 2.99 3.04 2hglA9 LYS 87 HE3 0.14 -0.04 -0.09 -0.04 2.99 2.97 2hglA9 SER 88 H 0.08 0.57 0.22 -0.55 8.46 8.78 2hglA9 SER 88 HA -0.22 0.15 0.63 -0.75 4.49 4.30 2hglA9 SER 88 HB2 0.14 -0.03 -0.60 -0.04 3.95 3.41 2hglA9 SER 88 HB3 0.27 -0.07 -0.20 -0.04 3.93 3.88 2hglA9 HIS 89 H -0.03 0.23 0.09 -0.55 8.41 8.16 2hglA9 HIS 89 HA 0.02 0.10 0.92 -0.75 4.63 4.92 2hglA9 HIS 89 HB2 0.02 -0.08 0.08 -0.04 3.26 3.24 2hglA9 HIS 89 HB3 0.00 -0.07 0.10 -0.04 3.20 3.19 2hglA9 HIS 89 HD2 0.03 -0.02 -0.01 -0.04 6.97 6.93 2hglA9 HIS 89 HE1 0.05 0.10 -0.11 -0.04 7.75 7.74 2hglA9 ARG 90 H 0.06 0.06 0.18 -0.55 8.46 8.21 2hglA9 ARG 90 HA -0.03 0.13 0.30 -0.75 4.34 3.98 2hglA9 ARG 90 HB2 -0.03 -0.16 0.17 -0.04 1.90 1.85 2hglA9 ARG 90 HB3 -0.03 0.12 0.00 -0.04 1.80 1.85 2hglA9 ARG 90 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.61 2hglA9 ARG 90 HG3 -0.04 0.06 0.01 -0.04 1.67 1.66 2hglA9 ARG 90 HD2 -0.04 -0.03 0.05 -0.04 3.22 3.16 2hglA9 ARG 90 HD3 0.01 0.07 -0.01 -0.04 3.22 3.25 2hglA9 THR 91 H 0.03 -0.01 -0.16 -0.55 8.28 7.59 2hglA9 THR 91 HA 0.00 0.17 0.40 -0.75 4.39 4.20 2hglA9 THR 91 HB 0.04 -0.06 0.08 -0.04 4.32 4.33 2hglA9 THR 91 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 2hglA9 GLU 92 H 0.07 0.03 -0.12 -0.55 8.60 8.04 2hglA9 GLU 92 HA 0.19 0.15 0.50 -0.75 4.29 4.37 2hglA9 GLU 92 HB2 0.13 0.00 0.09 -0.04 2.09 2.28 2hglA9 GLU 92 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 2hglA9 GLU 92 HG2 0.12 -0.02 -0.04 -0.04 2.34 2.36 2hglA9 GLU 92 HG3 0.33 0.04 0.05 -0.04 2.34 2.72 2hglA9 MET 93 H -0.14 0.42 -0.16 -0.55 8.47 8.04 2hglA9 MET 93 HA -0.95 0.02 0.26 -0.75 4.52 3.09 2hglA9 MET 93 HB2 -0.31 -0.01 -0.03 -0.04 2.15 1.76 2hglA9 MET 93 HB3 -0.23 0.12 0.01 -0.04 2.03 1.89 2hglA9 MET 93 HG2 -0.82 -0.01 -0.06 -0.04 2.63 1.70 2hglA9 MET 93 HG3 -0.26 -0.08 -0.17 -0.04 2.56 2.01 2hglA9 MET 93 HE3 -0.09 -0.03 -0.11 -0.04 2.10 1.83 2hglA9 ASP 94 H -0.12 0.25 -0.49 -0.55 8.40 7.49 2hglA9 ASP 94 HA -0.12 0.04 0.35 -0.75 4.63 4.15 2hglA9 ASP 94 HB2 -0.04 0.03 0.12 -0.04 2.71 2.78 2hglA9 ASP 94 HB3 0.01 0.15 0.09 -0.04 2.70 2.91 2hglA9 TRP 95 H 0.09 0.23 -0.32 -0.55 7.97 7.42 2hglA9 TRP 95 HA -0.05 0.11 0.53 -0.75 4.62 4.47 2hglA9 TRP 95 HB2 -0.05 -0.02 0.09 -0.04 3.23 3.21 2hglA9 TRP 95 HB3 -0.08 0.04 0.21 -0.04 3.23 3.36 2hglA9 TRP 95 HD1 -0.07 -0.08 0.07 -0.04 7.22 7.09 2hglA9 TRP 95 HE1 -0.05 -0.03 -0.03 -0.04 10.20 10.04 2hglA9 TRP 95 HE3 0.00 0.08 -0.07 -0.04 7.59 7.57 2hglA9 TRP 95 HZ2 -0.05 -0.02 -0.04 -0.04 7.44 7.29 2hglA9 TRP 95 HZ3 0.05 0.06 0.02 -0.04 7.13 7.22 2hglA9 TRP 95 HH2 -0.03 0.03 -0.01 -0.04 7.19 7.15 2hglA9 VAL 96 H -0.53 0.45 -0.03 -0.55 8.24 7.58 2hglA9 VAL 96 HA -1.51 0.06 0.04 -0.75 4.13 1.96 2hglA9 VAL 96 HB -0.56 -0.00 -0.00 -0.04 2.12 1.51 2hglA9 VAL 96 HG13 -0.82 0.04 -0.05 -0.04 0.97 0.10 2hglA9 VAL 96 HG23 -0.98 0.01 -0.08 -0.04 0.95 -0.14 2hglA9 LEU 97 H -0.31 0.37 -0.31 -0.55 8.37 7.58 2hglA9 LEU 97 HA 0.00 -0.00 0.51 -0.75 4.35 4.10 2hglA9 LEU 97 HB2 -0.14 0.17 -0.01 -0.04 1.64 1.62 2hglA9 LEU 97 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.55 2hglA9 LEU 97 HG 0.03 -0.01 -0.08 -0.04 1.64 1.55 2hglA9 LEU 97 HD13 -0.20 0.01 -0.20 -0.04 0.93 0.51 2hglA9 LEU 97 HD23 -0.23 -0.00 -0.10 -0.04 0.89 0.51 2hglA9 LYS 98 H -0.04 0.55 -0.51 -0.55 8.42 7.87 2hglA9 LYS 98 HA -0.01 0.29 0.66 -0.75 4.32 4.50 2hglA9 LYS 98 HB2 0.01 -0.05 -0.25 -0.04 1.87 1.53 2hglA9 LYS 98 HB3 0.08 0.18 0.20 -0.04 1.79 2.21 2hglA9 LYS 98 HG2 0.08 -0.08 0.11 -0.04 1.46 1.52 2hglA9 LYS 98 HG3 0.02 0.09 0.04 -0.04 1.46 1.57 2hglA9 LYS 98 HD2 0.03 -0.08 0.01 -0.04 1.69 1.61 2hglA9 LYS 98 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 2hglA9 LYS 98 HE2 0.07 0.34 0.07 -0.04 2.99 3.42 2hglA9 LYS 98 HE3 0.06 -0.08 0.02 -0.04 2.99 2.95 2hglA9 HIS 99 H -0.11 0.16 0.05 -0.55 8.41 7.97 2hglA9 HIS 99 HA 0.32 0.23 0.39 -0.75 4.63 4.82 2hglA9 HIS 99 HB2 -0.29 -0.02 -0.00 -0.04 3.26 2.92 2hglA9 HIS 99 HB3 -0.38 0.10 -0.23 -0.04 3.20 2.64 2hglA9 HIS 99 HD2 0.01 -0.01 -0.33 -0.04 6.97 6.60 2hglA9 HIS 99 HE1 -0.05 -0.04 -0.00 -0.04 7.75 7.60 2hglA9 SER 100 H -0.03 -0.28 0.12 -0.55 8.46 7.73 2hglA9 SER 100 HA 0.12 0.17 0.56 -0.75 4.49 4.58 2hglA9 SER 100 HB2 0.26 0.14 -0.27 -0.04 3.95 4.03 2hglA9 SER 100 HB3 0.00 -0.04 -0.16 -0.04 3.93 3.70 2hglA9 GLY 101 H -0.04 -0.32 0.08 -0.55 8.43 7.59 2hglA9 GLY 101 HA2 -0.00 0.08 0.33 -0.51 4.01 3.90 2hglA9 GLY 101 HA3 -0.00 0.20 0.58 -0.51 4.01 4.28 2hglA9 PRO 102 HA -0.01 0.16 0.15 -0.51 4.44 4.23 2hglA9 PRO 102 HB2 -0.01 0.10 0.05 -0.04 2.28 2.38 2hglA9 PRO 102 HB3 -0.01 0.07 0.02 -0.04 2.02 2.06 2hglA9 PRO 102 HG2 -0.04 0.06 0.13 -0.04 2.03 2.14 2hglA9 PRO 102 HG3 -0.03 0.07 0.07 -0.04 2.03 2.10 2hglA9 PRO 102 HD2 -0.06 -0.02 0.34 -0.04 3.68 3.90 2hglA9 PRO 102 HD3 -0.04 0.17 0.14 -0.04 3.65 3.89