============================================================================= 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 -13.377 1.112 3.707 -99.200 -91.000 TRP 20 1.040 11.390 -6.173 -8.676 -99.200 -91.000 TRP6 20 1.020 10.439 -7.251 -10.598 -99.200 -91.000 PHE 30 1.000 5.013 3.944 2.009 -99.200 -91.000 HIS 37 0.900 -11.727 -5.465 6.786 -99.200 -91.000 HIS 44 0.900 -5.487 -8.336 -1.019 -99.200 -91.000 PHE 45 1.000 2.955 -7.409 -0.511 -99.200 -91.000 TYR 47 0.840 3.955 -14.604 -6.019 -99.200 -91.000 PHE 58 1.000 -3.712 -3.789 -6.933 -99.200 -91.000 HIS 80 0.900 18.118 1.157 1.282 -99.200 -91.000 TYR 82 0.840 11.398 6.469 -5.947 -99.200 -91.000 PHE 86 1.000 -0.865 4.619 -9.088 -99.200 -91.000 HIS 89 0.900 -11.974 1.696 -8.138 -99.200 -91.000 TRP 95 1.040 -8.000 -6.816 -13.917 -99.200 -91.000 TRP6 95 1.020 -6.945 -8.357 -15.426 -99.200 -91.000 HIS 99 0.900 -3.467 -12.116 -16.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hglA5 MET 1 H -0.01 0.00 0.10 -0.55 8.47 8.02 2hglA5 MET 1 HA -0.00 -0.03 0.19 -0.75 4.52 3.93 2hglA5 MET 1 HB2 0.00 -0.00 0.06 -0.04 2.15 2.17 2hglA5 MET 1 HB3 -0.01 -0.01 0.05 -0.04 2.03 2.02 2hglA5 MET 1 HG2 -0.01 -0.08 -0.09 -0.04 2.63 2.40 2hglA5 MET 1 HG3 -0.00 -0.03 -0.38 -0.04 2.56 2.12 2hglA5 MET 1 HE3 -0.03 -0.02 0.01 -0.04 2.10 2.03 2hglA5 MET 2 H 0.01 0.23 0.15 -0.55 8.47 8.31 2hglA5 MET 2 HA 0.04 0.30 0.88 -0.75 4.52 4.98 2hglA5 MET 2 HB2 0.02 -0.01 0.02 -0.04 2.15 2.14 2hglA5 MET 2 HB3 0.03 -0.06 0.08 -0.04 2.03 2.04 2hglA5 MET 2 HG2 0.04 0.08 0.09 -0.04 2.63 2.80 2hglA5 MET 2 HG3 0.01 -0.08 -0.39 -0.04 2.56 2.06 2hglA5 MET 2 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.03 2hglA5 LEU 3 H 0.04 0.51 0.25 -0.55 8.37 8.63 2hglA5 LEU 3 HA 0.03 0.19 0.66 -0.75 4.35 4.47 2hglA5 LEU 3 HB2 0.05 0.05 -0.14 -0.04 1.64 1.55 2hglA5 LEU 3 HB3 0.06 -0.16 -0.23 -0.04 1.64 1.27 2hglA5 LEU 3 HG 0.05 -0.00 0.01 -0.04 1.64 1.66 2hglA5 LEU 3 HD13 0.04 0.02 0.08 -0.04 0.93 1.03 2hglA5 LEU 3 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 2hglA5 GLY 4 H 0.04 0.16 0.30 -0.55 8.43 8.39 2hglA5 GLY 4 HA2 0.03 0.12 0.27 -0.51 4.01 3.92 2hglA5 GLY 4 HA3 0.03 0.16 0.60 -0.51 4.01 4.29 2hglA5 PRO 5 HA 0.06 0.12 0.63 -0.51 4.44 4.74 2hglA5 PRO 5 HB2 0.04 0.06 0.20 -0.04 2.28 2.54 2hglA5 PRO 5 HB3 0.04 0.03 0.14 -0.04 2.02 2.19 2hglA5 PRO 5 HG2 0.03 0.05 -0.02 -0.04 2.03 2.05 2hglA5 PRO 5 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 2hglA5 PRO 5 HD2 0.03 0.13 0.18 -0.04 3.68 3.97 2hglA5 PRO 5 HD3 0.03 0.14 0.16 -0.04 3.65 3.93 2hglA5 GLU 6 H 0.06 0.18 -0.87 -0.55 8.60 7.41 2hglA5 GLU 6 HA 0.04 0.24 0.55 -0.75 4.29 4.37 2hglA5 GLU 6 HB2 0.04 -0.05 -0.16 -0.04 2.09 1.88 2hglA5 GLU 6 HB3 0.05 -0.03 -0.13 -0.04 1.99 1.83 2hglA5 GLU 6 HG2 0.03 0.04 -0.32 -0.04 2.34 2.05 2hglA5 GLU 6 HG3 0.03 0.03 -0.09 -0.04 2.34 2.26 2hglA5 GLY 7 H 0.08 -0.04 0.17 -0.55 8.43 8.09 2hglA5 GLY 7 HA2 0.06 0.00 0.23 -0.51 4.01 3.79 2hglA5 GLY 7 HA3 0.08 0.24 0.32 -0.51 4.01 4.14 2hglA5 GLY 8 H 0.10 0.12 0.19 -0.55 8.43 8.29 2hglA5 GLY 8 HA2 0.05 0.07 0.34 -0.51 4.01 3.96 2hglA5 GLY 8 HA3 0.04 0.11 0.20 -0.51 4.01 3.85 2hglA5 GLU 9 H 0.06 0.12 -0.35 -0.55 8.60 7.89 2hglA5 GLU 9 HA -0.00 0.19 0.58 -0.75 4.29 4.30 2hglA5 GLU 9 HB2 0.12 0.23 0.15 -0.04 2.09 2.55 2hglA5 GLU 9 HB3 0.25 -0.07 0.13 -0.04 1.99 2.26 2hglA5 GLU 9 HG2 0.07 -0.01 0.11 -0.04 2.34 2.47 2hglA5 GLU 9 HG3 0.07 -0.25 0.24 -0.04 2.34 2.36 2hglA5 GLY 10 H -0.15 0.30 -0.93 -0.55 8.43 7.10 2hglA5 GLY 10 HA2 -0.31 0.13 0.28 -0.51 4.01 3.59 2hglA5 GLY 10 HA3 -0.10 0.03 0.75 -0.51 4.01 4.18 2hglA5 PHE 11 H -0.08 0.19 0.05 -0.55 8.34 7.95 2hglA5 PHE 11 HA 0.02 0.18 0.68 -0.75 4.62 4.74 2hglA5 PHE 11 HB2 0.05 0.23 0.04 -0.04 3.15 3.43 2hglA5 PHE 11 HB3 0.04 0.04 -0.04 -0.04 3.06 3.06 2hglA5 PHE 11 HD2 0.08 0.21 -0.09 -0.04 7.28 7.43 2hglA5 PHE 11 HE2 0.06 0.05 -0.07 -0.04 7.38 7.39 2hglA5 PHE 11 HZ 0.04 0.07 -0.03 -0.04 7.32 7.36 2hglA5 VAL 12 H 0.07 0.09 -0.22 -0.55 8.24 7.63 2hglA5 VAL 12 HA 0.13 0.30 0.59 -0.75 4.13 4.39 2hglA5 VAL 12 HB 0.10 -0.03 -0.59 -0.04 2.12 1.54 2hglA5 VAL 12 HG13 0.25 -0.01 -0.46 -0.04 0.97 0.72 2hglA5 VAL 12 HG23 0.06 -0.01 -0.26 -0.04 0.95 0.70 2hglA5 VAL 13 H 0.10 0.66 0.36 -0.55 8.24 8.80 2hglA5 VAL 13 HA 0.05 0.16 0.60 -0.75 4.13 4.19 2hglA5 VAL 13 HB 0.02 0.17 -0.03 -0.04 2.12 2.24 2hglA5 VAL 13 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.88 2hglA5 VAL 13 HG23 0.03 0.00 -0.01 -0.04 0.95 0.94 2hglA5 LYS 14 H -0.01 0.65 0.13 -0.55 8.42 8.64 2hglA5 LYS 14 HA -0.95 0.11 0.88 -0.75 4.32 3.61 2hglA5 LYS 14 HB2 -0.69 -0.06 0.02 -0.04 1.87 1.10 2hglA5 LYS 14 HB3 -0.11 -0.01 0.03 -0.04 1.79 1.66 2hglA5 LYS 14 HG2 -0.21 -0.04 -0.40 -0.04 1.46 0.77 2hglA5 LYS 14 HG3 -0.90 0.14 -0.01 -0.04 1.46 0.66 2hglA5 LYS 14 HD2 -0.22 -0.04 -0.06 -0.04 1.69 1.33 2hglA5 LYS 14 HD3 -0.56 -0.01 -0.09 -0.04 1.68 0.98 2hglA5 LYS 14 HE2 -0.33 -0.01 -0.10 -0.04 2.99 2.52 2hglA5 LYS 14 HE3 -0.31 0.03 -0.05 -0.04 2.99 2.62 2hglA5 LEU 15 H -0.51 0.78 0.24 -0.55 8.37 8.32 2hglA5 LEU 15 HA -0.08 0.41 0.88 -0.75 4.35 4.80 2hglA5 LEU 15 HB2 -0.22 -0.10 -0.19 -0.04 1.64 1.08 2hglA5 LEU 15 HB3 -0.13 -0.03 -0.11 -0.04 1.64 1.33 2hglA5 LEU 15 HG -0.04 0.16 -0.34 -0.04 1.64 1.38 2hglA5 LEU 15 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.66 2hglA5 LEU 15 HD23 -0.01 0.03 -0.12 -0.04 0.89 0.75 2hglA5 ARG 16 H -0.04 0.75 0.24 -0.55 8.46 8.87 2hglA5 ARG 16 HA -0.11 0.22 1.01 -0.75 4.34 4.71 2hglA5 ARG 16 HB2 -0.12 -0.00 -0.15 -0.04 1.90 1.58 2hglA5 ARG 16 HB3 0.14 0.01 -0.11 -0.04 1.80 1.80 2hglA5 ARG 16 HG2 -0.02 -0.03 -0.06 -0.04 1.67 1.52 2hglA5 ARG 16 HG3 0.15 -0.01 -0.14 -0.04 1.67 1.63 2hglA5 ARG 16 HD2 0.01 0.03 -0.08 -0.04 3.22 3.14 2hglA5 ARG 16 HD3 -0.07 0.04 0.12 -0.04 3.22 3.27 2hglA5 GLY 17 H -0.07 0.66 0.33 -0.55 8.43 8.80 2hglA5 GLY 17 HA2 0.04 -0.07 0.45 -0.51 4.01 3.92 2hglA5 GLY 17 HA3 0.06 0.12 0.77 -0.51 4.01 4.45 2hglA5 LEU 18 H -0.07 0.02 -0.39 -0.55 8.37 7.39 2hglA5 LEU 18 HA -0.06 0.09 0.16 -0.75 4.35 3.78 2hglA5 LEU 18 HB2 -0.05 0.01 -0.19 -0.04 1.64 1.37 2hglA5 LEU 18 HB3 0.00 -0.05 -0.06 -0.04 1.64 1.49 2hglA5 LEU 18 HG -0.10 0.03 -0.44 -0.04 1.64 1.09 2hglA5 LEU 18 HD13 0.01 0.00 -0.34 -0.04 0.93 0.57 2hglA5 LEU 18 HD23 -0.12 -0.00 -0.22 -0.04 0.89 0.51 2hglA5 PRO 19 HA 0.15 0.15 0.49 -0.51 4.44 4.72 2hglA5 PRO 19 HB2 0.03 -0.19 -0.09 -0.04 2.28 1.99 2hglA5 PRO 19 HB3 0.08 0.12 0.07 -0.04 2.02 2.24 2hglA5 PRO 19 HG2 0.00 -0.06 0.01 -0.04 2.03 1.94 2hglA5 PRO 19 HG3 0.02 0.25 0.07 -0.04 2.03 2.33 2hglA5 PRO 19 HD2 -0.01 -0.04 0.11 -0.04 3.68 3.70 2hglA5 PRO 19 HD3 -0.04 0.23 0.07 -0.04 3.65 3.87 2hglA5 TRP 20 H 0.42 0.20 0.10 -0.55 7.97 8.15 2hglA5 TRP 20 HA -0.03 0.11 0.16 -0.75 4.62 4.10 2hglA5 TRP 20 HB2 -0.03 -0.00 0.09 -0.04 3.23 3.25 2hglA5 TRP 20 HB3 -0.05 0.07 0.13 -0.04 3.23 3.34 2hglA5 TRP 20 HD1 -0.01 -0.00 0.09 -0.04 7.22 7.25 2hglA5 TRP 20 HE1 0.00 0.06 0.04 -0.04 10.20 10.26 2hglA5 TRP 20 HE3 -0.06 0.16 0.12 -0.04 7.59 7.77 2hglA5 TRP 20 HZ2 -0.01 0.03 0.03 -0.04 7.44 7.45 2hglA5 TRP 20 HZ3 -0.04 0.03 0.07 -0.04 7.13 7.14 2hglA5 TRP 20 HH2 -0.02 0.02 0.03 -0.04 7.19 7.17 2hglA5 SER 21 H 0.06 0.03 -0.98 -0.55 8.46 7.02 2hglA5 SER 21 HA -0.01 0.15 0.58 -0.75 4.49 4.45 2hglA5 SER 21 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 2hglA5 SER 21 HB3 0.04 0.06 -0.18 -0.04 3.93 3.82 2hglA5 CYS 22 H -0.07 0.32 -0.08 -0.55 8.50 8.13 2hglA5 CYS 22 HA -0.10 -0.04 0.28 -0.75 4.58 3.97 2hglA5 CYS 22 HB2 -0.01 0.20 0.07 -0.04 2.97 3.18 2hglA5 CYS 22 HB3 -0.05 0.04 -0.06 -0.04 2.97 2.86 2hglA5 SER 23 H -0.18 0.09 0.19 -0.55 8.46 8.01 2hglA5 SER 23 HA -0.63 0.25 0.72 -0.75 4.49 4.07 2hglA5 SER 23 HB2 -0.09 -0.12 0.12 -0.04 3.95 3.82 2hglA5 SER 23 HB3 -0.15 0.24 0.05 -0.04 3.93 4.03 2hglA5 VAL 24 H 0.02 0.29 0.07 -0.55 8.24 8.07 2hglA5 VAL 24 HA 0.28 0.12 0.47 -0.75 4.13 4.25 2hglA5 VAL 24 HB 0.06 0.02 -0.05 -0.04 2.12 2.11 2hglA5 VAL 24 HG13 0.09 0.00 -0.24 -0.04 0.97 0.78 2hglA5 VAL 24 HG23 0.16 0.03 0.05 -0.04 0.95 1.15 2hglA5 GLU 25 H 0.00 0.11 -0.26 -0.55 8.60 7.91 2hglA5 GLU 25 HA 0.04 0.15 0.16 -0.75 4.29 3.88 2hglA5 GLU 25 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.12 2hglA5 GLU 25 HB3 0.01 0.10 0.03 -0.04 1.99 2.09 2hglA5 GLU 25 HG2 0.01 -0.07 -0.01 -0.04 2.34 2.23 2hglA5 GLU 25 HG3 0.01 0.09 -0.01 -0.04 2.34 2.39 2hglA5 ASP 26 H 0.01 -0.04 -0.30 -0.55 8.40 7.52 2hglA5 ASP 26 HA 0.04 0.10 0.50 -0.75 4.63 4.52 2hglA5 ASP 26 HB2 -0.02 -0.19 0.17 -0.04 2.71 2.63 2hglA5 ASP 26 HB3 0.04 0.16 0.04 -0.04 2.70 2.90 2hglA5 VAL 27 H 0.14 0.46 -0.13 -0.55 8.24 8.16 2hglA5 VAL 27 HA 0.15 0.07 0.22 -0.75 4.13 3.81 2hglA5 VAL 27 HB 0.35 0.09 0.09 -0.04 2.12 2.61 2hglA5 VAL 27 HG13 0.14 0.04 -0.11 -0.04 0.97 1.00 2hglA5 VAL 27 HG23 0.07 0.01 -0.10 -0.04 0.95 0.89 2hglA5 GLN 28 H 0.11 0.48 -0.43 -0.55 8.47 8.08 2hglA5 GLN 28 HA 0.08 0.12 0.47 -0.75 4.36 4.27 2hglA5 GLN 28 HB2 0.05 0.06 -0.05 -0.04 2.15 2.16 2hglA5 GLN 28 HB3 0.08 -0.03 -0.16 -0.04 2.02 1.86 2hglA5 GLN 28 HG2 0.05 0.01 -0.22 -0.04 2.40 2.20 2hglA5 GLN 28 HG3 0.04 0.06 -0.22 -0.04 2.39 2.22 2hglA5 GLN 28 HE21 0.04 -0.04 -0.18 -0.04 6.97 6.75 2hglA5 GLN 28 HE22 0.03 -0.14 -0.04 -0.04 7.69 7.51 2hglA5 ASN 29 H 0.08 0.20 -0.17 -0.55 8.53 8.10 2hglA5 ASN 29 HA 0.03 0.09 0.66 -0.75 4.76 4.78 2hglA5 ASN 29 HB2 0.04 0.11 0.21 -0.04 2.88 3.20 2hglA5 ASN 29 HB3 0.07 0.02 0.21 -0.04 2.79 3.05 2hglA5 ASN 29 HD21 0.02 -0.03 0.01 -0.04 7.03 6.99 2hglA5 ASN 29 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 2hglA5 PHE 30 H 0.21 0.54 -0.14 -0.55 8.34 8.39 2hglA5 PHE 30 HA -0.01 0.05 0.44 -0.75 4.62 4.35 2hglA5 PHE 30 HB2 0.00 -0.05 0.02 -0.04 3.15 3.08 2hglA5 PHE 30 HB3 0.01 0.08 -0.00 -0.04 3.06 3.11 2hglA5 PHE 30 HD2 -0.01 0.05 -0.10 -0.04 7.28 7.18 2hglA5 PHE 30 HE2 -0.01 -0.04 -0.12 -0.04 7.38 7.17 2hglA5 PHE 30 HZ -0.00 0.22 -0.00 -0.04 7.32 7.50 2hglA5 LEU 31 H 0.10 0.15 -0.47 -0.55 8.37 7.60 2hglA5 LEU 31 HA -0.18 0.14 0.72 -0.75 4.35 4.27 2hglA5 LEU 31 HB2 0.07 0.14 0.12 -0.04 1.64 1.92 2hglA5 LEU 31 HB3 -0.01 -0.11 0.08 -0.04 1.64 1.56 2hglA5 LEU 31 HG -0.22 0.04 -0.54 -0.04 1.64 0.87 2hglA5 LEU 31 HD13 0.20 0.05 -0.07 -0.04 0.93 1.07 2hglA5 LEU 31 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.72 2hglA5 SER 32 H -0.06 0.37 -0.63 -0.55 8.46 7.59 2hglA5 SER 32 HA -0.02 0.14 0.58 -0.75 4.49 4.43 2hglA5 SER 32 HB2 -0.03 -0.07 0.12 -0.04 3.95 3.93 2hglA5 SER 32 HB3 -0.01 0.02 0.20 -0.04 3.93 4.09 2hglA5 ASP 33 H -0.09 0.06 -0.43 -0.55 8.40 7.39 2hglA5 ASP 33 HA -0.06 0.05 0.45 -0.75 4.63 4.32 2hglA5 ASP 33 HB2 -0.09 0.01 -0.13 -0.04 2.71 2.45 2hglA5 ASP 33 HB3 -0.07 -0.02 0.03 -0.04 2.70 2.59 2hglA5 CYS 34 H -0.04 0.53 -0.36 -0.55 8.50 8.08 2hglA5 CYS 34 HA -0.04 0.05 0.33 -0.75 4.58 4.17 2hglA5 CYS 34 HB2 -0.05 -0.05 -0.10 -0.04 2.97 2.73 2hglA5 CYS 34 HB3 -0.01 -0.00 -0.16 -0.04 2.97 2.75 2hglA5 THR 35 H -0.03 0.08 0.13 -0.55 8.28 7.92 2hglA5 THR 35 HA -0.01 0.20 0.84 -0.75 4.39 4.68 2hglA5 THR 35 HB -0.03 -0.19 -0.01 -0.04 4.32 4.05 2hglA5 THR 35 HG23 -0.02 0.06 -0.04 -0.04 1.22 1.18 2hglA5 ILE 36 H 0.02 0.27 0.15 -0.55 8.25 8.13 2hglA5 ILE 36 HA 0.07 0.05 0.88 -0.75 4.18 4.42 2hglA5 ILE 36 HB 0.05 -0.11 -0.05 -0.04 1.89 1.74 2hglA5 ILE 36 HG12 0.03 0.06 -0.07 -0.04 1.49 1.47 2hglA5 ILE 36 HG13 0.04 -0.03 -0.12 -0.04 1.21 1.06 2hglA5 ILE 36 HG23 0.06 0.03 -0.15 -0.04 0.93 0.82 2hglA5 ILE 36 HD13 0.04 0.03 -0.27 -0.04 0.88 0.64 2hglA5 HIS 37 H 0.19 0.61 -0.01 -0.55 8.41 8.66 2hglA5 HIS 37 HA 0.05 0.10 0.47 -0.75 4.63 4.49 2hglA5 HIS 37 HB2 0.14 0.07 -0.16 -0.04 3.26 3.28 2hglA5 HIS 37 HB3 0.11 0.15 0.01 -0.04 3.20 3.43 2hglA5 HIS 37 HD2 0.23 -0.00 -0.01 -0.04 6.97 7.14 2hglA5 HIS 37 HE1 0.04 -0.00 -0.02 -0.04 7.75 7.73 2hglA5 ASP 38 H 0.05 0.65 -0.26 -0.55 8.40 8.29 2hglA5 ASP 38 HA 0.02 0.06 0.26 -0.75 4.63 4.23 2hglA5 ASP 38 HB2 0.09 0.15 0.12 -0.04 2.71 3.03 2hglA5 ASP 38 HB3 0.08 -0.09 -0.04 -0.04 2.70 2.60 2hglA5 GLY 39 H 0.06 0.23 -0.42 -0.55 8.43 7.75 2hglA5 GLY 39 HA2 0.04 0.09 0.26 -0.51 4.01 3.89 2hglA5 GLY 39 HA3 0.03 0.18 0.43 -0.51 4.01 4.15 2hglA5 ALA 40 H 0.03 0.24 -0.04 -0.55 8.40 8.09 2hglA5 ALA 40 HA 0.04 0.05 0.32 -0.75 4.34 4.00 2hglA5 ALA 40 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 2hglA5 ALA 41 H 0.02 0.04 -0.35 -0.55 8.40 7.57 2hglA5 ALA 41 HA -0.01 0.19 0.65 -0.75 4.34 4.41 2hglA5 ALA 41 HB3 0.04 0.02 0.09 -0.04 1.41 1.51 2hglA5 GLY 42 H -0.02 0.32 -0.57 -0.55 8.43 7.61 2hglA5 GLY 42 HA2 -0.04 0.13 0.69 -0.51 4.01 4.28 2hglA5 GLY 42 HA3 0.05 -0.02 0.24 -0.51 4.01 3.76 2hglA5 VAL 43 H -0.23 0.37 -0.04 -0.55 8.24 7.79 2hglA5 VAL 43 HA -0.20 0.17 0.74 -0.75 4.13 4.08 2hglA5 VAL 43 HB -0.01 0.00 -0.07 -0.04 2.12 2.00 2hglA5 VAL 43 HG13 0.09 -0.00 -0.07 -0.04 0.97 0.96 2hglA5 VAL 43 HG23 -0.24 0.00 -0.12 -0.04 0.95 0.55 2hglA5 HIS 44 H -0.15 0.61 0.34 -0.55 8.41 8.66 2hglA5 HIS 44 HA 0.07 0.11 0.73 -0.75 4.63 4.78 2hglA5 HIS 44 HB2 -0.00 -0.07 -0.02 -0.04 3.26 3.13 2hglA5 HIS 44 HB3 -0.00 0.06 0.02 -0.04 3.20 3.23 2hglA5 HIS 44 HD2 -0.00 0.04 -0.10 -0.04 6.97 6.87 2hglA5 HIS 44 HE1 0.01 -0.10 -0.23 -0.04 7.75 7.38 2hglA5 PHE 45 H 0.26 0.23 0.17 -0.55 8.34 8.45 2hglA5 PHE 45 HA 0.09 0.09 0.97 -0.75 4.62 5.02 2hglA5 PHE 45 HB2 0.12 -0.03 0.09 -0.04 3.15 3.29 2hglA5 PHE 45 HB3 0.09 0.13 0.03 -0.04 3.06 3.27 2hglA5 PHE 45 HD2 0.00 0.09 -0.13 -0.04 7.28 7.20 2hglA5 PHE 45 HE2 -0.02 -0.04 -0.26 -0.04 7.38 7.02 2hglA5 PHE 45 HZ -0.00 0.04 -0.47 -0.04 7.32 6.85 2hglA5 ILE 46 H 0.10 0.50 0.39 -0.55 8.25 8.70 2hglA5 ILE 46 HA 0.13 0.12 0.56 -0.75 4.18 4.25 2hglA5 ILE 46 HB -0.03 0.06 -0.05 -0.04 1.89 1.84 2hglA5 ILE 46 HG12 0.12 -0.09 -0.25 -0.04 1.49 1.22 2hglA5 ILE 46 HG13 0.13 -0.06 -0.44 -0.04 1.21 0.80 2hglA5 ILE 46 HG23 -0.07 0.03 -0.11 -0.04 0.93 0.74 2hglA5 ILE 46 HD13 -0.00 0.02 -0.27 -0.04 0.88 0.59 2hglA5 TYR 47 H 0.11 0.27 0.19 -0.55 8.29 8.31 2hglA5 TYR 47 HA -0.01 0.29 0.85 -0.75 4.56 4.93 2hglA5 TYR 47 HB2 -0.01 0.08 0.05 -0.04 3.06 3.14 2hglA5 TYR 47 HB3 -0.01 -0.07 -0.03 -0.04 2.98 2.82 2hglA5 TYR 47 HD2 0.03 -0.00 -0.32 -0.04 7.15 6.82 2hglA5 TYR 47 HE2 0.04 0.05 -0.23 -0.04 6.85 6.67 2hglA5 THR 48 H -0.07 0.75 0.29 -0.55 8.28 8.70 2hglA5 THR 48 HA -0.03 0.12 0.10 -0.75 4.39 3.82 2hglA5 THR 48 HB 0.07 0.02 0.19 -0.04 4.32 4.56 2hglA5 THR 48 HG23 0.08 0.04 -0.10 -0.04 1.22 1.20 2hglA5 ARG 49 H 0.02 0.42 -0.53 -0.55 8.46 7.82 2hglA5 ARG 49 HA -0.02 0.13 0.23 -0.75 4.34 3.92 2hglA5 ARG 49 HB2 -0.04 0.10 0.13 -0.04 1.90 2.05 2hglA5 ARG 49 HB3 -0.07 0.01 0.14 -0.04 1.80 1.84 2hglA5 ARG 49 HG2 -0.14 -0.08 -0.34 -0.04 1.67 1.07 2hglA5 ARG 49 HG3 -0.22 -0.02 -0.08 -0.04 1.67 1.30 2hglA5 ARG 49 HD2 -0.60 -0.03 -0.05 -0.04 3.22 2.50 2hglA5 ARG 49 HD3 -0.65 -0.00 -0.03 -0.04 3.22 2.50 2hglA5 GLU 50 H 0.06 -0.13 -0.48 -0.55 8.60 7.50 2hglA5 GLU 50 HA 0.05 0.21 0.77 -0.75 4.29 4.56 2hglA5 GLU 50 HB2 0.04 0.03 0.05 -0.04 2.09 2.17 2hglA5 GLU 50 HB3 0.03 0.07 -0.21 -0.04 1.99 1.85 2hglA5 GLU 50 HG2 0.05 0.02 -0.27 -0.04 2.34 2.09 2hglA5 GLU 50 HG3 0.03 0.02 -0.07 -0.04 2.34 2.29 2hglA5 GLY 51 H 0.10 -0.13 0.09 -0.55 8.43 7.93 2hglA5 GLY 51 HA2 0.19 0.06 0.27 -0.51 4.01 4.02 2hglA5 GLY 51 HA3 0.10 0.15 0.52 -0.51 4.01 4.27 2hglA5 ARG 52 H 0.06 -0.05 0.22 -0.55 8.46 8.14 2hglA5 ARG 52 HA -0.16 0.16 0.80 -0.75 4.34 4.38 2hglA5 ARG 52 HB2 0.02 0.04 -0.33 -0.04 1.90 1.59 2hglA5 ARG 52 HB3 0.00 -0.07 0.04 -0.04 1.80 1.73 2hglA5 ARG 52 HG2 0.03 0.23 0.06 -0.04 1.67 1.95 2hglA5 ARG 52 HG3 -0.00 -0.00 0.13 -0.04 1.67 1.75 2hglA5 ARG 52 HD2 0.05 0.02 0.04 -0.04 3.22 3.28 2hglA5 ARG 52 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 2hglA5 GLN 53 H -0.39 0.14 0.19 -0.55 8.47 7.86 2hglA5 GLN 53 HA -0.69 0.23 0.66 -0.75 4.36 3.81 2hglA5 GLN 53 HB2 -0.14 0.08 0.06 -0.04 2.15 2.12 2hglA5 GLN 53 HB3 -0.16 0.07 -0.02 -0.04 2.02 1.88 2hglA5 GLN 53 HG2 -0.11 0.07 -0.00 -0.04 2.40 2.32 2hglA5 GLN 53 HG3 -0.25 -0.07 0.03 -0.04 2.39 2.06 2hglA5 GLN 53 HE21 -0.01 -0.10 -0.03 -0.04 6.97 6.79 2hglA5 GLN 53 HE22 -0.41 0.53 -0.01 -0.04 7.69 7.76 2hglA5 SER 54 H -0.26 0.54 0.33 -0.55 8.46 8.53 2hglA5 SER 54 HA -1.22 0.14 0.60 -0.75 4.49 3.25 2hglA5 SER 54 HB2 -0.37 0.00 -0.14 -0.04 3.95 3.41 2hglA5 SER 54 HB3 -0.39 -0.01 -0.11 -0.04 3.93 3.38 2hglA5 GLY 55 H -1.51 0.13 0.02 -0.55 8.43 6.54 2hglA5 GLY 55 HA2 -0.35 0.18 0.25 -0.51 4.01 3.58 2hglA5 GLY 55 HA3 -0.47 0.14 0.24 -0.51 4.01 3.41 2hglA5 GLU 56 H -0.25 0.48 -0.62 -0.55 8.60 7.67 2hglA5 GLU 56 HA -0.17 0.29 0.78 -0.75 4.29 4.44 2hglA5 GLU 56 HB2 -0.15 -0.06 -0.05 -0.04 2.09 1.78 2hglA5 GLU 56 HB3 -0.10 0.03 0.04 -0.04 1.99 1.92 2hglA5 GLU 56 HG2 -0.16 0.04 0.20 -0.04 2.34 2.37 2hglA5 GLU 56 HG3 -0.16 -0.01 -0.20 -0.04 2.34 1.93 2hglA5 ALA 57 H -0.27 0.71 0.42 -0.55 8.40 8.72 2hglA5 ALA 57 HA -0.09 0.02 0.73 -0.75 4.34 4.24 2hglA5 ALA 57 HB3 -0.62 0.04 -0.06 -0.04 1.41 0.73 2hglA5 PHE 58 H -0.09 0.76 0.38 -0.55 8.34 8.83 2hglA5 PHE 58 HA -0.05 0.17 0.90 -0.75 4.62 4.89 2hglA5 PHE 58 HB2 -0.04 0.01 -0.04 -0.04 3.15 3.03 2hglA5 PHE 58 HB3 -0.01 -0.04 -0.17 -0.04 3.06 2.80 2hglA5 PHE 58 HD2 -0.08 -0.06 -0.33 -0.04 7.28 6.77 2hglA5 PHE 58 HE2 -0.10 -0.02 -0.13 -0.04 7.38 7.09 2hglA5 PHE 58 HZ -0.13 0.02 -0.09 -0.04 7.32 7.08 2hglA5 VAL 59 H 0.08 0.79 0.25 -0.55 8.24 8.82 2hglA5 VAL 59 HA 0.03 0.17 0.92 -0.75 4.13 4.51 2hglA5 VAL 59 HB 0.03 0.06 0.13 -0.04 2.12 2.30 2hglA5 VAL 59 HG13 0.05 0.00 -0.24 -0.04 0.97 0.74 2hglA5 VAL 59 HG23 -0.04 -0.02 -0.17 -0.04 0.95 0.68 2hglA5 GLU 60 H 0.13 0.39 0.00 -0.55 8.60 8.58 2hglA5 GLU 60 HA 0.14 -0.06 0.46 -0.75 4.29 4.08 2hglA5 GLU 60 HB2 0.10 0.03 0.20 -0.04 2.09 2.39 2hglA5 GLU 60 HB3 0.04 0.05 0.08 -0.04 1.99 2.12 2hglA5 GLU 60 HG2 0.18 -0.04 -0.08 -0.04 2.34 2.35 2hglA5 GLU 60 HG3 0.09 0.09 -0.00 -0.04 2.34 2.48 2hglA5 LEU 61 H 0.17 0.73 0.24 -0.55 8.37 8.97 2hglA5 LEU 61 HA 0.10 0.01 0.68 -0.75 4.35 4.38 2hglA5 LEU 61 HB2 0.09 0.05 0.16 -0.04 1.64 1.90 2hglA5 LEU 61 HB3 0.01 -0.07 0.25 -0.04 1.64 1.79 2hglA5 LEU 61 HG 0.07 -0.03 -0.06 -0.04 1.64 1.57 2hglA5 LEU 61 HD13 0.06 0.02 -0.03 -0.04 0.93 0.93 2hglA5 LEU 61 HD23 0.02 0.05 -0.17 -0.04 0.89 0.75 2hglA5 GLY 62 H 0.03 0.74 0.20 -0.55 8.43 8.86 2hglA5 GLY 62 HA2 0.19 0.14 0.38 -0.51 4.01 4.22 2hglA5 GLY 62 HA3 0.03 0.06 -0.16 -0.51 4.01 3.43 2hglA5 SER 63 H -0.23 0.24 -0.01 -0.55 8.46 7.93 2hglA5 SER 63 HA -1.34 0.18 0.15 -0.75 4.49 2.73 2hglA5 SER 63 HB2 -0.23 0.29 0.14 -0.04 3.95 4.11 2hglA5 SER 63 HB3 -0.26 -0.18 0.03 -0.04 3.93 3.48 2hglA5 GLU 64 H -0.80 0.23 0.16 -0.55 8.60 7.65 2hglA5 GLU 64 HA -0.09 0.14 0.77 -0.75 4.29 4.35 2hglA5 GLU 64 HB2 0.20 0.03 0.14 -0.04 2.09 2.42 2hglA5 GLU 64 HB3 -0.00 0.07 0.04 -0.04 1.99 2.06 2hglA5 GLU 64 HG2 0.05 0.04 0.09 -0.04 2.34 2.49 2hglA5 GLU 64 HG3 0.19 0.05 0.19 -0.04 2.34 2.72 2hglA5 ASP 65 H -0.19 0.07 -0.03 -0.55 8.40 7.71 2hglA5 ASP 65 HA -0.06 0.14 0.60 -0.75 4.63 4.56 2hglA5 ASP 65 HB2 -0.10 -0.04 0.09 -0.04 2.71 2.62 2hglA5 ASP 65 HB3 -0.07 0.11 0.01 -0.04 2.70 2.71 2hglA5 ASP 66 H -0.17 -0.05 -0.50 -0.55 8.40 7.13 2hglA5 ASP 66 HA -0.06 0.10 0.56 -0.75 4.63 4.48 2hglA5 ASP 66 HB2 -0.11 -0.07 0.23 -0.04 2.71 2.72 2hglA5 ASP 66 HB3 -0.04 0.14 0.18 -0.04 2.70 2.95 2hglA5 VAL 67 H -0.07 0.16 -0.10 -0.55 8.24 7.67 2hglA5 VAL 67 HA 0.02 0.09 0.40 -0.75 4.13 3.88 2hglA5 VAL 67 HB 0.05 0.07 0.02 -0.04 2.12 2.22 2hglA5 VAL 67 HG13 0.13 0.07 0.04 -0.04 0.97 1.17 2hglA5 VAL 67 HG23 0.03 0.03 0.07 -0.04 0.95 1.04 2hglA5 LYS 68 H -0.02 0.61 -0.01 -0.55 8.42 8.44 2hglA5 LYS 68 HA -0.01 0.02 0.39 -0.75 4.32 3.97 2hglA5 LYS 68 HB2 -0.03 0.03 0.23 -0.04 1.87 2.06 2hglA5 LYS 68 HB3 -0.02 0.01 0.05 -0.04 1.79 1.79 2hglA5 LYS 68 HG2 -0.01 0.01 0.06 -0.04 1.46 1.49 2hglA5 LYS 68 HG3 -0.00 0.04 0.10 -0.04 1.46 1.55 2hglA5 LYS 68 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.61 2hglA5 LYS 68 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2hglA5 LYS 68 HE2 -0.02 -0.04 -0.56 -0.04 2.99 2.33 2hglA5 LYS 68 HE3 -0.01 -0.04 -0.12 -0.04 2.99 2.79 2hglA5 MET 69 H -0.04 0.52 -0.21 -0.55 8.47 8.20 2hglA5 MET 69 HA -0.04 0.02 0.46 -0.75 4.52 4.21 2hglA5 MET 69 HB2 -0.05 0.01 0.14 -0.04 2.15 2.21 2hglA5 MET 69 HB3 -0.05 -0.01 -0.02 -0.04 2.03 1.91 2hglA5 MET 69 HG2 -0.04 -0.03 0.04 -0.04 2.63 2.55 2hglA5 MET 69 HG3 -0.04 0.10 0.06 -0.04 2.56 2.64 2hglA5 MET 69 HE3 -0.05 -0.04 -0.09 -0.04 2.10 1.88 2hglA5 ALA 70 H -0.02 0.39 -0.36 -0.55 8.40 7.86 2hglA5 ALA 70 HA -0.04 0.08 0.70 -0.75 4.34 4.33 2hglA5 ALA 70 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 2hglA5 LEU 71 H -0.01 0.61 0.10 -0.55 8.37 8.52 2hglA5 LEU 71 HA -0.03 0.13 0.46 -0.75 4.35 4.15 2hglA5 LEU 71 HB2 -0.02 0.08 0.14 -0.04 1.64 1.80 2hglA5 LEU 71 HB3 -0.04 -0.04 0.11 -0.04 1.64 1.63 2hglA5 LEU 71 HG -0.01 0.07 -0.24 -0.04 1.64 1.42 2hglA5 LEU 71 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 2hglA5 LEU 71 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.68 2hglA5 LYS 72 H -0.03 0.40 -0.23 -0.55 8.42 8.01 2hglA5 LYS 72 HA -0.03 0.03 0.54 -0.75 4.32 4.11 2hglA5 LYS 72 HB2 -0.03 -0.05 0.13 -0.04 1.87 1.88 2hglA5 LYS 72 HB3 -0.03 0.05 0.13 -0.04 1.79 1.89 2hglA5 LYS 72 HG2 -0.06 0.21 -0.04 -0.04 1.46 1.53 2hglA5 LYS 72 HG3 -0.06 -0.04 -0.20 -0.04 1.46 1.12 2hglA5 LYS 72 HD2 -0.04 -0.07 0.02 -0.04 1.69 1.56 2hglA5 LYS 72 HD3 -0.05 -0.04 0.06 -0.04 1.68 1.61 2hglA5 LYS 72 HE2 -0.07 -0.03 -0.01 -0.04 2.99 2.84 2hglA5 LYS 72 HE3 -0.05 -0.06 0.02 -0.04 2.99 2.85 2hglA5 LYS 73 H -0.03 0.35 -0.60 -0.55 8.42 7.58 2hglA5 LYS 73 HA -0.01 0.05 0.73 -0.75 4.32 4.34 2hglA5 LYS 73 HB2 0.03 0.14 0.07 -0.04 1.87 2.07 2hglA5 LYS 73 HB3 -0.12 -0.10 0.20 -0.04 1.79 1.73 2hglA5 LYS 73 HG2 -0.17 -0.06 -0.05 -0.04 1.46 1.14 2hglA5 LYS 73 HG3 -0.17 0.11 0.13 -0.04 1.46 1.48 2hglA5 LYS 73 HD2 -0.50 -0.05 0.08 -0.04 1.69 1.18 2hglA5 LYS 73 HD3 -1.35 -0.02 0.05 -0.04 1.68 0.32 2hglA5 LYS 73 HE2 -0.27 -0.05 0.05 -0.04 2.99 2.68 2hglA5 LYS 73 HE3 -0.25 -0.06 0.06 -0.04 2.99 2.70 2hglA5 ASP 74 H -0.02 0.50 -0.27 -0.55 8.40 8.07 2hglA5 ASP 74 HA -0.02 -0.02 0.25 -0.75 4.63 4.09 2hglA5 ASP 74 HB2 -0.24 -0.10 0.28 -0.04 2.71 2.61 2hglA5 ASP 74 HB3 -0.10 0.15 0.35 -0.04 2.70 3.06 2hglA5 ARG 75 H 0.05 0.11 -0.41 -0.55 8.46 7.65 2hglA5 ARG 75 HA 0.03 0.05 0.51 -0.75 4.34 4.18 2hglA5 ARG 75 HB2 -0.03 -0.04 -0.22 -0.04 1.90 1.57 2hglA5 ARG 75 HB3 0.02 -0.01 -0.04 -0.04 1.80 1.74 2hglA5 ARG 75 HG2 -0.04 -0.05 0.03 -0.04 1.67 1.58 2hglA5 ARG 75 HG3 -0.06 -0.01 0.16 -0.04 1.67 1.72 2hglA5 ARG 75 HD2 -0.08 -0.06 0.05 -0.04 3.22 3.09 2hglA5 ARG 75 HD3 -0.09 0.18 0.20 -0.04 3.22 3.47 2hglA5 GLU 76 H 0.18 0.47 0.18 -0.55 8.60 8.88 2hglA5 GLU 76 HA 0.17 0.10 0.69 -0.75 4.29 4.50 2hglA5 GLU 76 HB2 0.15 -0.12 0.27 -0.04 2.09 2.35 2hglA5 GLU 76 HB3 0.10 -0.01 0.14 -0.04 1.99 2.17 2hglA5 GLU 76 HG2 0.11 -0.01 0.24 -0.04 2.34 2.64 2hglA5 GLU 76 HG3 0.47 0.09 0.13 -0.04 2.34 2.99 2hglA5 SER 77 H 0.22 0.17 0.20 -0.55 8.46 8.50 2hglA5 SER 77 HA -0.11 0.13 0.91 -0.75 4.49 4.67 2hglA5 SER 77 HB2 -0.21 0.03 -0.12 -0.04 3.95 3.61 2hglA5 SER 77 HB3 -0.27 0.04 -0.32 -0.04 3.93 3.33 2hglA5 MET 78 H -0.15 0.77 0.22 -0.55 8.47 8.76 2hglA5 MET 78 HA -0.02 0.04 0.49 -0.75 4.52 4.28 2hglA5 MET 78 HB2 0.19 0.15 -0.05 -0.04 2.15 2.39 2hglA5 MET 78 HB3 -0.17 -0.00 -0.10 -0.04 2.03 1.71 2hglA5 MET 78 HG2 0.09 0.12 -0.01 -0.04 2.63 2.79 2hglA5 MET 78 HG3 -0.00 -0.05 -0.14 -0.04 2.56 2.33 2hglA5 MET 78 HE3 0.02 -0.00 0.03 -0.04 2.10 2.11 2hglA5 GLY 79 H -0.07 0.18 0.11 -0.55 8.43 8.10 2hglA5 GLY 79 HA2 -0.02 0.05 0.32 -0.51 4.01 3.85 2hglA5 GLY 79 HA3 -0.00 0.06 0.35 -0.51 4.01 3.90 2hglA5 HIS 80 H -0.28 0.04 -0.18 -0.55 8.41 7.45 2hglA5 HIS 80 HA -0.07 0.01 0.19 -0.75 4.63 4.00 2hglA5 HIS 80 HB2 -0.02 0.14 0.03 -0.04 3.26 3.38 2hglA5 HIS 80 HB3 -0.03 0.01 0.17 -0.04 3.20 3.30 2hglA5 HIS 80 HD2 -0.01 0.01 -0.25 -0.04 6.97 6.67 2hglA5 HIS 80 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 2hglA5 ARG 81 H -0.08 0.21 -0.49 -0.55 8.46 7.55 2hglA5 ARG 81 HA -0.05 0.11 0.71 -0.75 4.34 4.35 2hglA5 ARG 81 HB2 -0.02 0.11 -0.06 -0.04 1.90 1.88 2hglA5 ARG 81 HB3 0.01 0.15 -0.18 -0.04 1.80 1.74 2hglA5 ARG 81 HG2 0.07 0.09 -0.39 -0.04 1.67 1.39 2hglA5 ARG 81 HG3 0.09 -0.19 -0.08 -0.04 1.67 1.45 2hglA5 ARG 81 HD2 0.08 0.08 0.09 -0.04 3.22 3.43 2hglA5 ARG 81 HD3 0.14 -0.10 0.01 -0.04 3.22 3.22 2hglA5 TYR 82 H 0.09 0.21 0.09 -0.55 8.29 8.12 2hglA5 TYR 82 HA -0.04 0.13 0.57 -0.75 4.56 4.47 2hglA5 TYR 82 HB2 0.00 -0.04 0.14 -0.04 3.06 3.13 2hglA5 TYR 82 HB3 -0.01 0.08 0.00 -0.04 2.98 3.01 2hglA5 TYR 82 HD2 0.02 0.14 -0.00 -0.04 7.15 7.27 2hglA5 TYR 82 HE2 0.02 0.00 -0.02 -0.04 6.85 6.82 2hglA5 ILE 83 H 0.02 0.85 0.18 -0.55 8.25 8.75 2hglA5 ILE 83 HA -0.17 0.10 0.77 -0.75 4.18 4.12 2hglA5 ILE 83 HB -1.12 0.03 -0.11 -0.04 1.89 0.64 2hglA5 ILE 83 HG12 -0.38 -0.04 -0.25 -0.04 1.49 0.78 2hglA5 ILE 83 HG13 -1.04 -0.04 -0.26 -0.04 1.21 -0.17 2hglA5 ILE 83 HG23 -0.74 -0.02 -0.15 -0.04 0.93 -0.03 2hglA5 ILE 83 HD13 -0.24 0.06 -0.29 -0.04 0.88 0.38 2hglA5 GLU 84 H 0.00 0.66 0.13 -0.55 8.60 8.84 2hglA5 GLU 84 HA -0.04 0.27 0.47 -0.75 4.29 4.24 2hglA5 GLU 84 HB2 0.15 -0.10 0.08 -0.04 2.09 2.17 2hglA5 GLU 84 HB3 -0.06 -0.01 0.02 -0.04 1.99 1.90 2hglA5 GLU 84 HG2 -0.03 0.10 0.12 -0.04 2.34 2.49 2hglA5 GLU 84 HG3 0.04 -0.03 0.01 -0.04 2.34 2.32 2hglA5 VAL 85 H -0.14 0.29 0.13 -0.55 8.24 7.97 2hglA5 VAL 85 HA 0.01 0.30 0.92 -0.75 4.13 4.61 2hglA5 VAL 85 HB 0.01 -0.01 -0.05 -0.04 2.12 2.03 2hglA5 VAL 85 HG13 0.04 -0.03 -0.23 -0.04 0.97 0.71 2hglA5 VAL 85 HG23 0.21 0.05 -0.30 -0.04 0.95 0.87 2hglA5 PHE 86 H 0.16 0.59 0.13 -0.55 8.34 8.67 2hglA5 PHE 86 HA -0.02 0.12 0.77 -0.75 4.62 4.74 2hglA5 PHE 86 HB2 -0.11 -0.06 0.05 -0.04 3.15 2.99 2hglA5 PHE 86 HB3 -0.02 0.09 -0.07 -0.04 3.06 3.01 2hglA5 PHE 86 HD2 -0.05 0.01 -0.12 -0.04 7.28 7.09 2hglA5 PHE 86 HE2 -0.02 0.00 -0.05 -0.04 7.38 7.26 2hglA5 PHE 86 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 2hglA5 LYS 87 H 0.10 0.16 0.21 -0.55 8.42 8.34 2hglA5 LYS 87 HA 0.03 0.14 0.76 -0.75 4.32 4.50 2hglA5 LYS 87 HB2 0.01 0.03 0.14 -0.04 1.87 2.01 2hglA5 LYS 87 HB3 0.04 -0.02 0.14 -0.04 1.79 1.91 2hglA5 LYS 87 HG2 -0.12 -0.02 -0.22 -0.04 1.46 1.06 2hglA5 LYS 87 HG3 -0.02 0.01 0.07 -0.04 1.46 1.49 2hglA5 LYS 87 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 2hglA5 LYS 87 HD3 -0.01 -0.04 -0.20 -0.04 1.68 1.39 2hglA5 LYS 87 HE2 0.01 -0.03 0.06 -0.04 2.99 2.99 2hglA5 LYS 87 HE3 0.01 -0.03 0.05 -0.04 2.99 2.99 2hglA5 SER 88 H -0.04 0.60 0.25 -0.55 8.46 8.73 2hglA5 SER 88 HA 0.03 0.12 0.68 -0.75 4.49 4.57 2hglA5 SER 88 HB2 0.14 -0.02 -0.43 -0.04 3.95 3.59 2hglA5 SER 88 HB3 0.30 -0.03 -0.18 -0.04 3.93 3.98 2hglA5 HIS 89 H 0.22 0.14 0.11 -0.55 8.41 8.34 2hglA5 HIS 89 HA 0.04 0.25 0.85 -0.75 4.63 5.01 2hglA5 HIS 89 HB2 0.03 -0.16 0.06 -0.04 3.26 3.16 2hglA5 HIS 89 HB3 0.02 0.09 0.14 -0.04 3.20 3.40 2hglA5 HIS 89 HD2 0.03 -0.02 -0.06 -0.04 6.97 6.88 2hglA5 HIS 89 HE1 0.07 0.09 -0.09 -0.04 7.75 7.77 2hglA5 ARG 90 H 0.06 0.84 0.39 -0.55 8.46 9.20 2hglA5 ARG 90 HA -0.02 0.05 0.41 -0.75 4.34 4.02 2hglA5 ARG 90 HB2 -0.04 -0.03 0.21 -0.04 1.90 1.99 2hglA5 ARG 90 HB3 -0.02 0.03 0.16 -0.04 1.80 1.93 2hglA5 ARG 90 HG2 -0.06 -0.01 0.00 -0.04 1.67 1.56 2hglA5 ARG 90 HG3 -0.06 0.01 0.02 -0.04 1.67 1.59 2hglA5 ARG 90 HD2 -0.05 0.04 -0.05 -0.04 3.22 3.13 2hglA5 ARG 90 HD3 -0.05 0.01 -0.04 -0.04 3.22 3.11 2hglA5 THR 91 H 0.03 0.16 -0.02 -0.55 8.28 7.91 2hglA5 THR 91 HA -0.00 0.14 0.40 -0.75 4.39 4.17 2hglA5 THR 91 HB -0.00 -0.04 0.07 -0.04 4.32 4.31 2hglA5 THR 91 HG23 -0.02 0.03 -0.05 -0.04 1.22 1.14 2hglA5 GLU 92 H 0.08 0.02 -0.29 -0.55 8.60 7.86 2hglA5 GLU 92 HA 0.21 0.12 0.49 -0.75 4.29 4.36 2hglA5 GLU 92 HB2 0.15 0.03 0.09 -0.04 2.09 2.33 2hglA5 GLU 92 HB3 0.18 -0.03 0.17 -0.04 1.99 2.26 2hglA5 GLU 92 HG2 0.03 0.03 -0.25 -0.04 2.34 2.11 2hglA5 GLU 92 HG3 0.20 0.06 -0.00 -0.04 2.34 2.56 2hglA5 MET 93 H -0.06 0.57 -0.12 -0.55 8.47 8.31 2hglA5 MET 93 HA -0.80 -0.00 0.27 -0.75 4.52 3.23 2hglA5 MET 93 HB2 -0.15 -0.02 -0.01 -0.04 2.15 1.93 2hglA5 MET 93 HB3 -0.17 0.15 0.11 -0.04 2.03 2.08 2hglA5 MET 93 HG2 -0.57 -0.04 -0.06 -0.04 2.63 1.91 2hglA5 MET 93 HG3 -0.17 -0.06 -0.18 -0.04 2.56 2.10 2hglA5 MET 93 HE3 -0.12 -0.01 -0.09 -0.04 2.10 1.84 2hglA5 ASP 94 H -0.10 0.43 -0.26 -0.55 8.40 7.92 2hglA5 ASP 94 HA -0.12 0.03 0.30 -0.75 4.63 4.08 2hglA5 ASP 94 HB2 -0.06 0.09 0.11 -0.04 2.71 2.80 2hglA5 ASP 94 HB3 -0.00 0.09 0.08 -0.04 2.70 2.83 2hglA5 TRP 95 H 0.11 0.29 -0.41 -0.55 7.97 7.40 2hglA5 TRP 95 HA -0.07 0.05 0.62 -0.75 4.62 4.46 2hglA5 TRP 95 HB2 -0.07 -0.03 0.11 -0.04 3.23 3.20 2hglA5 TRP 95 HB3 -0.10 0.14 0.26 -0.04 3.23 3.49 2hglA5 TRP 95 HD1 -0.06 -0.06 0.09 -0.04 7.22 7.14 2hglA5 TRP 95 HE1 -0.02 -0.03 -0.02 -0.04 10.20 10.09 2hglA5 TRP 95 HE3 -0.05 -0.03 0.05 -0.04 7.59 7.53 2hglA5 TRP 95 HZ2 0.03 -0.02 -0.03 -0.04 7.44 7.38 2hglA5 TRP 95 HZ3 -0.25 0.12 0.08 -0.04 7.13 7.03 2hglA5 TRP 95 HH2 0.04 0.01 -0.01 -0.04 7.19 7.18 2hglA5 VAL 96 H -0.44 0.49 0.02 -0.55 8.24 7.76 2hglA5 VAL 96 HA -1.35 0.05 0.02 -0.75 4.13 2.09 2hglA5 VAL 96 HB -0.57 -0.01 -0.02 -0.04 2.12 1.48 2hglA5 VAL 96 HG13 -0.74 0.05 -0.02 -0.04 0.97 0.22 2hglA5 VAL 96 HG23 -1.11 0.01 -0.05 -0.04 0.95 -0.24 2hglA5 LEU 97 H -0.37 0.46 -0.11 -0.55 8.37 7.80 2hglA5 LEU 97 HA -0.15 -0.03 0.35 -0.75 4.35 3.77 2hglA5 LEU 97 HB2 -0.21 0.15 -0.01 -0.04 1.64 1.53 2hglA5 LEU 97 HB3 -0.11 -0.01 -0.06 -0.04 1.64 1.42 2hglA5 LEU 97 HG -0.06 -0.04 -0.11 -0.04 1.64 1.40 2hglA5 LEU 97 HD13 -0.32 0.02 -0.12 -0.04 0.93 0.47 2hglA5 LEU 97 HD23 -0.36 -0.00 -0.12 -0.04 0.89 0.37 2hglA5 LYS 98 H -0.12 0.25 -0.53 -0.55 8.42 7.46 2hglA5 LYS 98 HA -0.01 0.20 0.63 -0.75 4.32 4.38 2hglA5 LYS 98 HB2 -0.03 -0.07 -0.12 -0.04 1.87 1.60 2hglA5 LYS 98 HB3 0.03 0.18 0.14 -0.04 1.79 2.10 2hglA5 LYS 98 HG2 0.05 -0.08 -0.17 -0.04 1.46 1.22 2hglA5 LYS 98 HG3 0.01 0.12 0.06 -0.04 1.46 1.61 2hglA5 LYS 98 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.55 2hglA5 LYS 98 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.58 2hglA5 LYS 98 HE2 0.06 0.28 0.07 -0.04 2.99 3.36 2hglA5 LYS 98 HE3 0.04 -0.06 -0.07 -0.04 2.99 2.86 2hglA5 HIS 99 H 0.11 0.52 0.18 -0.55 8.41 8.67 2hglA5 HIS 99 HA 0.37 0.02 0.40 -0.75 4.63 4.66 2hglA5 HIS 99 HB2 -0.30 0.07 -0.06 -0.04 3.26 2.94 2hglA5 HIS 99 HB3 -0.05 0.11 -0.32 -0.04 3.20 2.90 2hglA5 HIS 99 HD2 0.06 0.04 -0.14 -0.04 6.97 6.88 2hglA5 HIS 99 HE1 0.15 -0.04 -0.03 -0.04 7.75 7.79 2hglA5 SER 100 H 0.19 0.57 0.54 -0.55 8.46 9.21 2hglA5 SER 100 HA 0.05 0.03 0.36 -0.75 4.49 4.18 2hglA5 SER 100 HB2 0.17 0.02 -0.01 -0.04 3.95 4.09 2hglA5 SER 100 HB3 0.06 -0.05 0.16 -0.04 3.93 4.06 2hglA5 GLY 101 H 0.08 0.54 0.16 -0.55 8.43 8.66 2hglA5 GLY 101 HA2 0.03 -0.04 0.37 -0.51 4.01 3.86 2hglA5 GLY 101 HA3 0.04 0.06 0.42 -0.51 4.01 4.02 2hglA5 PRO 102 HA -0.03 0.17 0.57 -0.51 4.44 4.64 2hglA5 PRO 102 HB2 -0.04 0.00 0.03 -0.04 2.28 2.23 2hglA5 PRO 102 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 2hglA5 PRO 102 HG2 0.02 0.05 0.00 -0.04 2.03 2.06 2hglA5 PRO 102 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 2hglA5 PRO 102 HD2 0.03 0.13 0.13 -0.04 3.68 3.92 2hglA5 PRO 102 HD3 0.01 0.10 0.11 -0.04 3.65 3.82