============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 12 1.000 1.670 -11.187 3.528 -99.200 -91.000 PHE 23 1.000 -5.555 3.855 0.142 -99.200 -91.000 PHE 40 1.000 10.350 -14.709 0.252 -99.200 -91.000 TYR 46 0.840 7.884 -2.549 -1.186 -99.200 -91.000 TRP 51 1.040 2.319 -8.563 -10.337 -99.200 -91.000 TRP6 51 1.020 0.239 -9.507 -9.792 -99.200 -91.000 TYR 53 0.840 -3.786 -2.658 -6.794 -99.200 -91.000 HIS 58 0.900 4.835 6.979 -3.523 -99.200 -91.000 HIS 70 0.900 3.479 2.340 8.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ug8A5 GLY 1 HA2 -0.00 0.02 0.16 -0.51 4.01 3.68 1ug8A5 GLY 1 HA3 0.00 -0.13 0.15 -0.51 4.01 3.52 1ug8A5 SER 2 H 0.01 0.06 0.05 -0.55 8.46 8.04 1ug8A5 SER 2 HA 0.02 -0.21 0.38 -0.75 4.49 3.93 1ug8A5 SER 2 HB2 -0.01 0.16 -0.26 -0.04 3.95 3.80 1ug8A5 SER 2 HB3 0.01 0.01 0.08 -0.04 3.93 3.98 1ug8A5 SER 3 H 0.02 -0.21 0.06 -0.55 8.46 7.78 1ug8A5 SER 3 HA 0.01 0.33 0.85 -0.75 4.49 4.93 1ug8A5 SER 3 HB2 0.01 -0.13 -0.01 -0.04 3.95 3.77 1ug8A5 SER 3 HB3 0.01 0.03 -0.04 -0.04 3.93 3.89 1ug8A5 GLY 4 H 0.02 0.05 0.17 -0.55 8.43 8.12 1ug8A5 GLY 4 HA2 0.02 0.27 0.72 -0.51 4.01 4.51 1ug8A5 GLY 4 HA3 0.02 0.12 0.36 -0.51 4.01 4.00 1ug8A5 SER 5 H 0.03 0.13 0.15 -0.55 8.46 8.22 1ug8A5 SER 5 HA 0.03 0.12 0.34 -0.75 4.49 4.23 1ug8A5 SER 5 HB2 0.03 0.04 0.17 -0.04 3.95 4.15 1ug8A5 SER 5 HB3 0.05 -0.04 0.07 -0.04 3.93 3.97 1ug8A5 SER 6 H 0.04 -0.10 -0.61 -0.55 8.46 7.25 1ug8A5 SER 6 HA 0.08 0.10 0.44 -0.75 4.49 4.35 1ug8A5 SER 6 HB2 0.06 0.10 -0.15 -0.04 3.95 3.92 1ug8A5 SER 6 HB3 0.05 0.03 -0.06 -0.04 3.93 3.91 1ug8A5 GLY 7 H 0.04 0.17 -0.32 -0.55 8.43 7.78 1ug8A5 GLY 7 HA2 0.05 0.02 0.33 -0.51 4.01 3.90 1ug8A5 GLY 7 HA3 0.04 0.14 0.37 -0.51 4.01 4.06 1ug8A5 ASP 8 H 0.05 0.42 -0.62 -0.55 8.40 7.71 1ug8A5 ASP 8 HA 0.05 0.05 0.37 -0.75 4.63 4.35 1ug8A5 ASP 8 HB2 0.04 0.10 0.08 -0.04 2.71 2.89 1ug8A5 ASP 8 HB3 0.05 -0.02 0.08 -0.04 2.70 2.77 1ug8A5 GLN 9 H 0.08 0.34 0.10 -0.55 8.47 8.43 1ug8A5 GLN 9 HA 0.10 -0.00 0.50 -0.75 4.36 4.20 1ug8A5 GLN 9 HB2 0.04 -0.06 0.10 -0.04 2.15 2.19 1ug8A5 GLN 9 HB3 0.04 -0.03 0.14 -0.04 2.02 2.13 1ug8A5 GLN 9 HG2 0.09 0.11 0.27 -0.04 2.40 2.83 1ug8A5 GLN 9 HG3 0.10 0.09 -0.08 -0.04 2.39 2.46 1ug8A5 GLN 9 HE21 0.12 0.06 -0.03 -0.04 6.97 7.08 1ug8A5 GLN 9 HE22 0.02 0.00 -0.05 -0.04 7.69 7.63 1ug8A5 LYS 10 H 0.10 0.73 -0.42 -0.55 8.42 8.27 1ug8A5 LYS 10 HA 0.13 -0.01 0.32 -0.75 4.32 4.01 1ug8A5 LYS 10 HB2 0.08 -0.02 -0.27 -0.04 1.87 1.63 1ug8A5 LYS 10 HB3 0.08 0.10 0.02 -0.04 1.79 1.94 1ug8A5 LYS 10 HG2 0.13 -0.03 -0.01 -0.04 1.46 1.50 1ug8A5 LYS 10 HG3 0.08 -0.01 -0.11 -0.04 1.46 1.38 1ug8A5 LYS 10 HD2 0.07 0.03 -0.08 -0.04 1.69 1.66 1ug8A5 LYS 10 HD3 0.09 -0.04 -0.04 -0.04 1.68 1.65 1ug8A5 LYS 10 HE2 0.08 0.01 -0.03 -0.04 2.99 3.02 1ug8A5 LYS 10 HE3 0.07 0.00 -0.04 -0.04 2.99 2.99 1ug8A5 LYS 11 H 0.10 0.56 -0.16 -0.55 8.42 8.36 1ug8A5 LYS 11 HA 0.06 0.05 0.47 -0.75 4.32 4.15 1ug8A5 LYS 11 HB2 0.09 0.13 0.19 -0.04 1.87 2.24 1ug8A5 LYS 11 HB3 0.06 -0.04 0.05 -0.04 1.79 1.82 1ug8A5 LYS 11 HG2 0.06 -0.05 0.04 -0.04 1.46 1.46 1ug8A5 LYS 11 HG3 0.05 0.06 0.09 -0.04 1.46 1.62 1ug8A5 LYS 11 HD2 0.04 -0.02 0.04 -0.04 1.69 1.70 1ug8A5 LYS 11 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 1ug8A5 LYS 11 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 1ug8A5 LYS 11 HE3 0.04 -0.00 0.02 -0.04 2.99 3.01 1ug8A5 PHE 12 H 0.23 0.28 -0.14 -0.55 8.34 8.17 1ug8A5 PHE 12 HA 0.01 0.05 0.42 -0.75 4.62 4.34 1ug8A5 PHE 12 HB2 0.03 0.01 0.13 -0.04 3.15 3.27 1ug8A5 PHE 12 HB3 0.03 0.03 0.27 -0.04 3.06 3.35 1ug8A5 PHE 12 HD2 0.00 0.04 -0.08 -0.04 7.28 7.21 1ug8A5 PHE 12 HE2 -0.03 0.03 -0.04 -0.04 7.38 7.30 1ug8A5 PHE 12 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.17 1ug8A5 ILE 13 H 0.34 1.04 0.08 -0.55 8.25 9.16 1ug8A5 ILE 13 HA 0.06 -0.02 0.37 -0.75 4.18 3.84 1ug8A5 ILE 13 HB 0.22 0.00 0.07 -0.04 1.89 2.14 1ug8A5 ILE 13 HG12 0.03 0.01 -0.05 -0.04 1.49 1.44 1ug8A5 ILE 13 HG13 -0.01 -0.03 -0.04 -0.04 1.21 1.09 1ug8A5 ILE 13 HG23 0.13 0.03 0.03 -0.04 0.93 1.08 1ug8A5 ILE 13 HD13 0.07 0.04 -0.19 -0.04 0.88 0.76 1ug8A5 ASP 14 H 0.07 0.62 -0.24 -0.55 8.40 8.30 1ug8A5 ASP 14 HA 0.03 -0.02 0.35 -0.75 4.63 4.24 1ug8A5 ASP 14 HB2 0.06 0.05 0.15 -0.04 2.71 2.93 1ug8A5 ASP 14 HB3 0.03 0.12 0.24 -0.04 2.70 3.05 1ug8A5 GLN 15 H -0.04 0.68 -0.11 -0.55 8.47 8.45 1ug8A5 GLN 15 HA -0.05 -0.04 0.35 -0.75 4.36 3.87 1ug8A5 GLN 15 HB2 -0.19 0.19 0.21 -0.04 2.15 2.32 1ug8A5 GLN 15 HB3 -0.12 -0.08 0.05 -0.04 2.02 1.82 1ug8A5 GLN 15 HG2 -0.02 -0.07 0.11 -0.04 2.40 2.38 1ug8A5 GLN 15 HG3 -0.02 0.09 0.04 -0.04 2.39 2.46 1ug8A5 GLN 15 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.89 1ug8A5 GLN 15 HE22 -0.02 -0.03 0.00 -0.04 7.69 7.61 1ug8A5 VAL 16 H -0.20 0.43 -0.44 -0.55 8.24 7.48 1ug8A5 VAL 16 HA -0.17 -0.02 0.49 -0.75 4.13 3.67 1ug8A5 VAL 16 HB -0.17 0.23 0.21 -0.04 2.12 2.36 1ug8A5 VAL 16 HG13 -0.16 -0.04 -0.05 -0.04 0.97 0.68 1ug8A5 VAL 16 HG23 -0.52 0.05 0.02 -0.04 0.95 0.46 1ug8A5 ILE 17 H -0.06 0.62 0.10 -0.55 8.25 8.36 1ug8A5 ILE 17 HA -0.01 -0.03 0.35 -0.75 4.18 3.72 1ug8A5 ILE 17 HB 0.02 0.17 0.22 -0.04 1.89 2.26 1ug8A5 ILE 17 HG12 0.00 0.14 -0.10 -0.04 1.49 1.49 1ug8A5 ILE 17 HG13 0.03 -0.04 -0.03 -0.04 1.21 1.14 1ug8A5 ILE 17 HG23 0.12 -0.02 -0.06 -0.04 0.93 0.93 1ug8A5 ILE 17 HD13 0.02 -0.04 -0.04 -0.04 0.88 0.78 1ug8A5 GLU 18 H -0.02 0.50 -0.23 -0.55 8.60 8.30 1ug8A5 GLU 18 HA 0.01 -0.03 0.33 -0.75 4.29 3.85 1ug8A5 GLU 18 HB2 -0.03 0.25 0.14 -0.04 2.09 2.40 1ug8A5 GLU 18 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.88 1ug8A5 GLU 18 HG2 -0.00 0.06 0.01 -0.04 2.34 2.37 1ug8A5 GLU 18 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 1ug8A5 LYS 19 H -0.05 0.37 -0.12 -0.55 8.42 8.06 1ug8A5 LYS 19 HA -0.02 -0.04 0.37 -0.75 4.32 3.88 1ug8A5 LYS 19 HB2 -0.09 0.16 0.18 -0.04 1.87 2.08 1ug8A5 LYS 19 HB3 -0.07 -0.07 0.05 -0.04 1.79 1.67 1ug8A5 LYS 19 HG2 -0.06 -0.06 0.08 -0.04 1.46 1.38 1ug8A5 LYS 19 HG3 -0.06 0.06 0.15 -0.04 1.46 1.57 1ug8A5 LYS 19 HD2 -0.13 0.09 -0.05 -0.04 1.69 1.56 1ug8A5 LYS 19 HD3 -0.12 -0.05 0.07 -0.04 1.68 1.53 1ug8A5 LYS 19 HE2 -0.09 -0.03 0.04 -0.04 2.99 2.87 1ug8A5 LYS 19 HE3 -0.07 -0.01 0.03 -0.04 2.99 2.90 1ug8A5 ILE 20 H -0.05 0.51 -0.25 -0.55 8.25 7.91 1ug8A5 ILE 20 HA 0.11 -0.02 0.38 -0.75 4.18 3.89 1ug8A5 ILE 20 HB -0.13 0.15 0.18 -0.04 1.89 2.05 1ug8A5 ILE 20 HG12 -0.13 -0.05 -0.10 -0.04 1.49 1.17 1ug8A5 ILE 20 HG13 -0.11 -0.02 -0.09 -0.04 1.21 0.94 1ug8A5 ILE 20 HG23 -0.40 -0.02 -0.18 -0.04 0.93 0.29 1ug8A5 ILE 20 HD13 -0.20 -0.02 -0.14 -0.04 0.88 0.49 1ug8A5 GLU 21 H -0.00 0.79 0.12 -0.55 8.60 8.96 1ug8A5 GLU 21 HA 0.01 0.01 0.29 -0.75 4.29 3.85 1ug8A5 GLU 21 HB2 0.02 0.07 0.17 -0.04 2.09 2.30 1ug8A5 GLU 21 HB3 0.02 -0.04 -0.02 -0.04 1.99 1.91 1ug8A5 GLU 21 HG2 0.12 -0.01 0.01 -0.04 2.34 2.43 1ug8A5 GLU 21 HG3 0.07 0.05 -0.15 -0.04 2.34 2.28 1ug8A5 ASP 22 H 0.02 0.73 -0.15 -0.55 8.40 8.45 1ug8A5 ASP 22 HA 0.01 -0.02 0.35 -0.75 4.63 4.21 1ug8A5 ASP 22 HB2 0.01 0.06 0.09 -0.04 2.71 2.83 1ug8A5 ASP 22 HB3 0.04 0.11 0.10 -0.04 2.70 2.91 1ug8A5 PHE 23 H 0.14 0.56 -0.07 -0.55 8.34 8.43 1ug8A5 PHE 23 HA -0.04 -0.10 0.40 -0.75 4.62 4.14 1ug8A5 PHE 23 HB2 -0.06 -0.12 0.11 -0.04 3.15 3.05 1ug8A5 PHE 23 HB3 -0.08 0.19 0.27 -0.04 3.06 3.39 1ug8A5 PHE 23 HD2 -0.08 -0.07 -0.11 -0.04 7.28 6.98 1ug8A5 PHE 23 HE2 -0.06 -0.14 -0.63 -0.04 7.38 6.51 1ug8A5 PHE 23 HZ -0.04 0.03 -0.32 -0.04 7.32 6.95 1ug8A5 LEU 24 H -0.10 0.54 -0.46 -0.55 8.37 7.79 1ug8A5 LEU 24 HA -0.54 0.11 0.56 -0.75 4.35 3.72 1ug8A5 LEU 24 HB2 -0.10 0.07 0.04 -0.04 1.64 1.62 1ug8A5 LEU 24 HB3 -0.15 -0.07 0.05 -0.04 1.64 1.43 1ug8A5 LEU 24 HG -0.20 0.14 -0.26 -0.04 1.64 1.28 1ug8A5 LEU 24 HD13 -0.16 -0.04 -0.20 -0.04 0.93 0.48 1ug8A5 LEU 24 HD23 -0.36 -0.01 -0.15 -0.04 0.89 0.33 1ug8A5 GLN 25 H -0.08 0.43 -0.22 -0.55 8.47 8.06 1ug8A5 GLN 25 HA -0.05 0.10 0.74 -0.75 4.36 4.40 1ug8A5 GLN 25 HB2 -0.02 0.07 0.17 -0.04 2.15 2.33 1ug8A5 GLN 25 HB3 -0.02 -0.13 0.09 -0.04 2.02 1.92 1ug8A5 GLN 25 HG2 -0.03 0.10 -0.15 -0.04 2.40 2.28 1ug8A5 GLN 25 HG3 -0.01 -0.11 -0.13 -0.04 2.39 2.10 1ug8A5 GLN 25 HE21 -0.00 -0.03 -0.04 -0.04 6.97 6.85 1ug8A5 GLN 25 HE22 -0.00 -0.04 -0.01 -0.04 7.69 7.59 1ug8A5 SER 26 H -0.07 0.30 -0.22 -0.55 8.46 7.92 1ug8A5 SER 26 HA -0.01 -0.01 0.69 -0.75 4.49 4.40 1ug8A5 SER 26 HB2 0.04 -0.25 0.06 -0.04 3.95 3.75 1ug8A5 SER 26 HB3 0.03 -0.08 0.09 -0.04 3.93 3.93 1ug8A5 GLU 27 H -0.02 0.09 0.20 -0.55 8.60 8.33 1ug8A5 GLU 27 HA -0.04 0.20 0.39 -0.75 4.29 4.09 1ug8A5 GLU 27 HB2 -0.02 0.01 0.15 -0.04 2.09 2.19 1ug8A5 GLU 27 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.89 1ug8A5 GLU 27 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.31 1ug8A5 GLU 27 HG3 -0.03 0.07 0.04 -0.04 2.34 2.38 1ug8A5 GLU 28 H 0.00 -0.07 -0.07 -0.55 8.60 7.92 1ug8A5 GLU 28 HA 0.01 0.10 0.46 -0.75 4.29 4.11 1ug8A5 GLU 28 HB2 0.01 -0.04 0.11 -0.04 2.09 2.12 1ug8A5 GLU 28 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 1ug8A5 GLU 28 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 1ug8A5 GLU 28 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 1ug8A5 LYS 29 H 0.04 -0.09 -0.13 -0.55 8.42 7.70 1ug8A5 LYS 29 HA 0.10 -0.10 0.39 -0.75 4.32 3.95 1ug8A5 LYS 29 HB2 0.17 0.23 0.11 -0.04 1.87 2.34 1ug8A5 LYS 29 HB3 0.35 0.05 0.06 -0.04 1.79 2.20 1ug8A5 LYS 29 HG2 0.07 -0.03 0.07 -0.04 1.46 1.54 1ug8A5 LYS 29 HG3 0.06 -0.13 0.09 -0.04 1.46 1.44 1ug8A5 LYS 29 HD2 0.08 -0.02 0.01 -0.04 1.69 1.72 1ug8A5 LYS 29 HD3 0.21 0.07 0.05 -0.04 1.68 1.96 1ug8A5 LYS 29 HE2 0.04 -0.00 0.05 -0.04 2.99 3.03 1ug8A5 LYS 29 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 1ug8A5 ARG 30 H 0.13 -0.08 0.30 -0.55 8.46 8.26 1ug8A5 ARG 30 HA 0.12 0.33 1.02 -0.75 4.34 5.06 1ug8A5 ARG 30 HB2 0.06 0.06 0.12 -0.04 1.90 2.09 1ug8A5 ARG 30 HB3 0.07 -0.08 0.05 -0.04 1.80 1.80 1ug8A5 ARG 30 HG2 0.03 -0.07 0.06 -0.04 1.67 1.65 1ug8A5 ARG 30 HG3 0.06 -0.04 0.19 -0.04 1.67 1.83 1ug8A5 ARG 30 HD2 0.03 0.22 0.04 -0.04 3.22 3.47 1ug8A5 ARG 30 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 1ug8A5 SER 31 H 0.12 0.04 0.27 -0.55 8.46 8.34 1ug8A5 SER 31 HA 0.01 0.30 0.95 -0.75 4.49 5.00 1ug8A5 SER 31 HB2 -0.08 -0.04 -0.07 -0.04 3.95 3.73 1ug8A5 SER 31 HB3 -0.07 0.03 0.02 -0.04 3.93 3.87 1ug8A5 LEU 32 H -0.66 0.69 0.35 -0.55 8.37 8.20 1ug8A5 LEU 32 HA -0.48 0.19 0.98 -0.75 4.35 4.29 1ug8A5 LEU 32 HB2 -1.89 0.09 -0.09 -0.04 1.64 -0.28 1ug8A5 LEU 32 HB3 -0.76 -0.08 0.05 -0.04 1.64 0.81 1ug8A5 LEU 32 HG -0.28 -0.04 -0.11 -0.04 1.64 1.17 1ug8A5 LEU 32 HD13 -0.18 0.01 0.09 -0.04 0.93 0.81 1ug8A5 LEU 32 HD23 -0.12 0.05 -0.25 -0.04 0.89 0.54 1ug8A5 GLU 33 H -0.21 0.23 0.14 -0.55 8.60 8.22 1ug8A5 GLU 33 HA -0.30 0.23 1.11 -0.75 4.29 4.58 1ug8A5 GLU 33 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.09 1ug8A5 GLU 33 HB3 0.11 0.10 0.02 -0.04 1.99 2.18 1ug8A5 GLU 33 HG2 -0.01 0.10 -0.21 -0.04 2.34 2.18 1ug8A5 GLU 33 HG3 -0.09 -0.10 -0.45 -0.04 2.34 1.66 1ug8A5 LEU 34 H -0.29 0.78 0.25 -0.55 8.37 8.56 1ug8A5 LEU 34 HA -0.11 0.12 0.82 -0.75 4.35 4.42 1ug8A5 LEU 34 HB2 -0.19 0.01 0.01 -0.04 1.64 1.43 1ug8A5 LEU 34 HB3 -0.12 0.00 0.09 -0.04 1.64 1.57 1ug8A5 LEU 34 HG -0.18 -0.04 -0.22 -0.04 1.64 1.16 1ug8A5 LEU 34 HD13 -0.17 -0.01 -0.09 -0.04 0.93 0.62 1ug8A5 LEU 34 HD23 -0.14 -0.01 0.00 -0.04 0.89 0.70 1ug8A5 ASP 35 H -0.06 0.05 0.15 -0.55 8.40 7.99 1ug8A5 ASP 35 HA 0.03 0.18 0.46 -0.75 4.63 4.55 1ug8A5 ASP 35 HB2 0.01 -0.10 0.06 -0.04 2.71 2.64 1ug8A5 ASP 35 HB3 0.03 0.09 -0.07 -0.04 2.70 2.71 1ug8A5 PRO 36 HA 0.05 -0.01 0.67 -0.51 4.44 4.64 1ug8A5 PRO 36 HB2 0.04 0.01 0.12 -0.04 2.28 2.41 1ug8A5 PRO 36 HB3 0.08 0.24 -0.02 -0.04 2.02 2.28 1ug8A5 PRO 36 HG2 0.03 -0.05 0.13 -0.04 2.03 2.10 1ug8A5 PRO 36 HG3 0.04 0.27 0.12 -0.04 2.03 2.42 1ug8A5 PRO 36 HD2 0.04 0.00 0.17 -0.04 3.68 3.85 1ug8A5 PRO 36 HD3 0.06 0.15 0.25 -0.04 3.65 4.07 1ug8A5 CYS 37 H 0.03 0.13 0.20 -0.55 8.50 8.32 1ug8A5 CYS 37 HA 0.07 0.08 0.30 -0.75 4.58 4.27 1ug8A5 CYS 37 HB2 0.02 0.06 -0.03 -0.04 2.97 2.98 1ug8A5 CYS 37 HB3 0.03 -0.40 0.02 -0.04 2.97 2.58 1ug8A5 THR 38 H 0.03 -0.09 0.12 -0.55 8.28 7.79 1ug8A5 THR 38 HA 0.03 0.32 0.72 -0.75 4.39 4.71 1ug8A5 THR 38 HB 0.02 0.08 0.07 -0.04 4.32 4.46 1ug8A5 THR 38 HG23 0.02 0.02 0.04 -0.04 1.22 1.25 1ug8A5 GLY 39 H 0.05 -0.19 0.02 -0.55 8.43 7.76 1ug8A5 GLY 39 HA2 0.06 0.20 0.37 -0.51 4.01 4.13 1ug8A5 GLY 39 HA3 0.07 0.16 0.37 -0.51 4.01 4.10 1ug8A5 PHE 40 H 0.18 0.21 0.15 -0.55 8.34 8.33 1ug8A5 PHE 40 HA -0.00 0.18 0.46 -0.75 4.62 4.50 1ug8A5 PHE 40 HB2 -0.03 0.09 0.18 -0.04 3.15 3.35 1ug8A5 PHE 40 HB3 -0.07 -0.13 0.22 -0.04 3.06 3.03 1ug8A5 PHE 40 HD2 -0.05 -0.01 -0.01 -0.04 7.28 7.17 1ug8A5 PHE 40 HE2 -0.02 0.03 -0.01 -0.04 7.38 7.34 1ug8A5 PHE 40 HZ -0.00 0.02 -0.02 -0.04 7.32 7.27 1ug8A5 GLN 41 H 0.09 0.11 0.08 -0.55 8.47 8.20 1ug8A5 GLN 41 HA -0.24 0.10 0.35 -0.75 4.36 3.82 1ug8A5 GLN 41 HB2 -0.14 -0.14 0.12 -0.04 2.15 1.95 1ug8A5 GLN 41 HB3 -0.40 0.11 -0.01 -0.04 2.02 1.68 1ug8A5 GLN 41 HG2 -1.22 0.05 0.07 -0.04 2.40 1.26 1ug8A5 GLN 41 HG3 -0.24 -0.03 0.09 -0.04 2.39 2.16 1ug8A5 GLN 41 HE21 -0.35 -0.01 0.02 -0.04 6.97 6.58 1ug8A5 GLN 41 HE22 -0.12 0.07 0.01 -0.04 7.69 7.61 1ug8A5 ARG 42 H -0.01 -0.08 -0.96 -0.55 8.46 6.86 1ug8A5 ARG 42 HA -0.09 0.08 0.38 -0.75 4.34 3.96 1ug8A5 ARG 42 HB2 0.03 -0.19 -0.11 -0.04 1.90 1.59 1ug8A5 ARG 42 HB3 0.08 0.21 0.03 -0.04 1.80 2.07 1ug8A5 ARG 42 HG2 0.02 0.01 -0.11 -0.04 1.67 1.55 1ug8A5 ARG 42 HG3 -0.07 -0.04 -0.02 -0.04 1.67 1.49 1ug8A5 ARG 42 HD2 0.08 0.06 -0.14 -0.04 3.22 3.18 1ug8A5 ARG 42 HD3 0.07 0.02 -0.22 -0.04 3.22 3.04 1ug8A5 LYS 43 H -0.02 0.49 0.11 -0.55 8.42 8.44 1ug8A5 LYS 43 HA 0.24 0.05 0.41 -0.75 4.32 4.26 1ug8A5 LYS 43 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.90 1ug8A5 LYS 43 HB3 0.01 0.03 0.15 -0.04 1.79 1.94 1ug8A5 LYS 43 HG2 -0.28 -0.08 0.25 -0.04 1.46 1.31 1ug8A5 LYS 43 HG3 -0.33 0.02 0.01 -0.04 1.46 1.11 1ug8A5 LYS 43 HD2 -0.53 -0.04 -0.06 -0.04 1.69 1.02 1ug8A5 LYS 43 HD3 -0.14 0.01 -0.06 -0.04 1.68 1.44 1ug8A5 LYS 43 HE2 -0.04 0.03 0.01 -0.04 2.99 2.95 1ug8A5 LYS 43 HE3 -0.10 -0.07 0.01 -0.04 2.99 2.78 1ug8A5 LEU 44 H -0.15 0.29 -0.50 -0.55 8.37 7.47 1ug8A5 LEU 44 HA -0.06 0.04 0.41 -0.75 4.35 3.98 1ug8A5 LEU 44 HB2 -0.08 0.20 0.14 -0.04 1.64 1.86 1ug8A5 LEU 44 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.57 1ug8A5 LEU 44 HG -0.39 0.19 -0.14 -0.04 1.64 1.26 1ug8A5 LEU 44 HD13 -0.12 -0.03 -0.03 -0.04 0.93 0.71 1ug8A5 LEU 44 HD23 -0.36 0.00 -0.07 -0.04 0.89 0.42 1ug8A5 ILE 45 H -0.06 0.45 -0.07 -0.55 8.25 8.01 1ug8A5 ILE 45 HA -0.05 -0.00 0.39 -0.75 4.18 3.75 1ug8A5 ILE 45 HB -0.32 0.15 0.19 -0.04 1.89 1.86 1ug8A5 ILE 45 HG12 0.07 -0.03 0.04 -0.04 1.49 1.52 1ug8A5 ILE 45 HG13 0.17 0.19 0.14 -0.04 1.21 1.66 1ug8A5 ILE 45 HG23 -0.25 -0.01 -0.10 -0.04 0.93 0.53 1ug8A5 ILE 45 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 1ug8A5 TYR 46 H -0.15 0.43 -0.20 -0.55 8.29 7.82 1ug8A5 TYR 46 HA -0.07 0.05 0.34 -0.75 4.56 4.13 1ug8A5 TYR 46 HB2 -0.04 0.03 0.15 -0.04 3.06 3.16 1ug8A5 TYR 46 HB3 -0.04 0.02 -0.05 -0.04 2.98 2.87 1ug8A5 TYR 46 HD2 -0.05 -0.02 -0.14 -0.04 7.15 6.89 1ug8A5 TYR 46 HE2 -0.05 -0.02 -0.17 -0.04 6.85 6.57 1ug8A5 GLN 47 H 0.09 0.79 -0.01 -0.55 8.47 8.79 1ug8A5 GLN 47 HA 0.09 0.02 0.34 -0.75 4.36 4.05 1ug8A5 GLN 47 HB2 0.05 0.15 0.23 -0.04 2.15 2.54 1ug8A5 GLN 47 HB3 0.17 -0.05 -0.03 -0.04 2.02 2.08 1ug8A5 GLN 47 HG2 0.10 -0.00 0.05 -0.04 2.40 2.50 1ug8A5 GLN 47 HG3 0.04 0.01 0.04 -0.04 2.39 2.43 1ug8A5 GLN 47 HE21 0.16 0.03 -0.02 -0.04 6.97 7.10 1ug8A5 GLN 47 HE22 0.08 -0.03 -0.03 -0.04 7.69 7.67 1ug8A5 THR 48 H -0.06 0.74 -0.17 -0.55 8.28 8.25 1ug8A5 THR 48 HA -0.89 0.00 0.41 -0.75 4.39 3.16 1ug8A5 THR 48 HB -0.18 0.12 0.19 -0.04 4.32 4.41 1ug8A5 THR 48 HG23 -0.45 -0.02 -0.12 -0.04 1.22 0.59 1ug8A5 LEU 49 H -0.22 0.62 0.04 -0.55 8.37 8.27 1ug8A5 LEU 49 HA -0.04 -0.08 0.28 -0.75 4.35 3.75 1ug8A5 LEU 49 HB2 -0.04 0.09 0.05 -0.04 1.64 1.70 1ug8A5 LEU 49 HB3 0.00 0.03 0.01 -0.04 1.64 1.63 1ug8A5 LEU 49 HG -0.12 0.20 0.12 -0.04 1.64 1.79 1ug8A5 LEU 49 HD13 -0.14 -0.04 -0.12 -0.04 0.93 0.60 1ug8A5 LEU 49 HD23 -0.07 -0.03 -0.08 -0.04 0.89 0.67 1ug8A5 SER 50 H -0.18 0.32 -1.03 -0.55 8.46 7.03 1ug8A5 SER 50 HA 0.01 -0.00 0.28 -0.75 4.49 4.02 1ug8A5 SER 50 HB2 0.04 0.05 0.19 -0.04 3.95 4.19 1ug8A5 SER 50 HB3 0.16 0.02 0.10 -0.04 3.93 4.17 1ug8A5 TRP 51 H -0.61 0.57 -0.00 -0.55 7.97 7.37 1ug8A5 TRP 51 HA -0.01 0.17 0.88 -0.75 4.62 4.91 1ug8A5 TRP 51 HB2 -0.02 -0.05 0.02 -0.04 3.23 3.14 1ug8A5 TRP 51 HB3 -0.00 -0.03 0.00 -0.04 3.23 3.16 1ug8A5 TRP 51 HD1 0.01 -0.00 0.03 -0.04 7.22 7.22 1ug8A5 TRP 51 HE1 0.01 -0.13 -0.17 -0.04 10.20 9.88 1ug8A5 TRP 51 HE3 -0.05 0.03 -0.34 -0.04 7.59 7.19 1ug8A5 TRP 51 HZ2 0.01 -0.08 -0.03 -0.04 7.44 7.30 1ug8A5 TRP 51 HZ3 -0.04 -0.01 -0.06 -0.04 7.13 6.98 1ug8A5 TRP 51 HH2 0.00 -0.04 -0.04 -0.04 7.19 7.07 1ug8A5 LYS 52 H -1.01 0.95 0.19 -0.55 8.42 8.00 1ug8A5 LYS 52 HA -0.33 0.01 0.37 -0.75 4.32 3.62 1ug8A5 LYS 52 HB2 -0.67 -0.03 -0.53 -0.04 1.87 0.60 1ug8A5 LYS 52 HB3 -0.33 -0.02 -0.13 -0.04 1.79 1.27 1ug8A5 LYS 52 HG2 -0.53 0.02 -0.02 -0.04 1.46 0.90 1ug8A5 LYS 52 HG3 -1.95 -0.05 -0.07 -0.04 1.46 -0.65 1ug8A5 LYS 52 HD2 -0.17 -0.06 -0.07 -0.04 1.69 1.35 1ug8A5 LYS 52 HD3 -0.08 -0.01 -0.09 -0.04 1.68 1.46 1ug8A5 LYS 52 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1ug8A5 LYS 52 HE3 -0.13 0.05 -0.00 -0.04 2.99 2.87 1ug8A5 TYR 53 H -0.07 0.57 -0.45 -0.55 8.29 7.79 1ug8A5 TYR 53 HA -0.02 0.11 0.49 -0.75 4.56 4.39 1ug8A5 TYR 53 HB2 -0.07 -0.03 0.05 -0.04 3.06 2.96 1ug8A5 TYR 53 HB3 -0.03 -0.09 -0.05 -0.04 2.98 2.77 1ug8A5 TYR 53 HD2 -0.11 -0.06 -0.17 -0.04 7.15 6.77 1ug8A5 TYR 53 HE2 -0.08 -0.05 -0.08 -0.04 6.85 6.60 1ug8A5 PRO 54 HA 0.05 0.16 0.59 -0.51 4.44 4.73 1ug8A5 PRO 54 HB2 0.05 -0.06 0.02 -0.04 2.28 2.25 1ug8A5 PRO 54 HB3 0.06 0.18 0.20 -0.04 2.02 2.42 1ug8A5 PRO 54 HG2 0.04 -0.04 0.08 -0.04 2.03 2.07 1ug8A5 PRO 54 HG3 0.07 0.05 0.10 -0.04 2.03 2.21 1ug8A5 PRO 54 HD2 0.02 0.05 0.07 -0.04 3.68 3.77 1ug8A5 PRO 54 HD3 -0.00 0.35 -0.31 -0.04 3.65 3.65 1ug8A5 LYS 55 H 0.06 0.22 -0.07 -0.55 8.42 8.08 1ug8A5 LYS 55 HA 0.05 0.16 0.79 -0.75 4.32 4.57 1ug8A5 LYS 55 HB2 0.04 0.02 -0.03 -0.04 1.87 1.85 1ug8A5 LYS 55 HB3 0.04 0.06 -0.15 -0.04 1.79 1.70 1ug8A5 LYS 55 HG2 0.04 -0.01 0.18 -0.04 1.46 1.62 1ug8A5 LYS 55 HG3 0.03 -0.02 0.00 -0.04 1.46 1.43 1ug8A5 LYS 55 HD2 0.03 0.02 -0.08 -0.04 1.69 1.62 1ug8A5 LYS 55 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1ug8A5 LYS 55 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 1ug8A5 LYS 55 HE3 0.02 0.06 -0.02 -0.04 2.99 3.01 1ug8A5 GLY 56 H 0.06 0.22 -0.05 -0.55 8.43 8.12 1ug8A5 GLY 56 HA2 0.04 0.06 0.28 -0.51 4.01 3.87 1ug8A5 GLY 56 HA3 0.07 0.13 0.58 -0.51 4.01 4.29 1ug8A5 ILE 57 H 0.08 0.23 -0.01 -0.55 8.25 8.00 1ug8A5 ILE 57 HA 0.08 0.29 0.98 -0.75 4.18 4.77 1ug8A5 ILE 57 HB 0.05 -0.08 -0.04 -0.04 1.89 1.78 1ug8A5 ILE 57 HG12 -0.20 -0.04 -0.14 -0.04 1.49 1.07 1ug8A5 ILE 57 HG13 0.04 -0.04 -0.15 -0.04 1.21 1.02 1ug8A5 ILE 57 HG23 -0.00 0.05 -0.23 -0.04 0.93 0.70 1ug8A5 ILE 57 HD13 0.04 -0.00 -0.22 -0.04 0.88 0.66 1ug8A5 HIS 58 H 0.16 0.51 0.16 -0.55 8.41 8.70 1ug8A5 HIS 58 HA 0.03 0.21 0.94 -0.75 4.63 5.05 1ug8A5 HIS 58 HB2 0.02 0.05 -0.15 -0.04 3.26 3.14 1ug8A5 HIS 58 HB3 0.03 -0.02 -0.00 -0.04 3.20 3.16 1ug8A5 HIS 58 HD2 0.01 0.01 -0.04 -0.04 6.97 6.91 1ug8A5 HIS 58 HE1 0.01 -0.07 -0.13 -0.04 7.75 7.52 1ug8A5 VAL 59 H -0.12 0.21 0.07 -0.55 8.24 7.85 1ug8A5 VAL 59 HA -0.01 0.28 0.78 -0.75 4.13 4.42 1ug8A5 VAL 59 HB 0.07 0.00 0.09 -0.04 2.12 2.24 1ug8A5 VAL 59 HG13 0.05 -0.02 -0.15 -0.04 0.97 0.81 1ug8A5 VAL 59 HG23 -0.02 -0.00 -0.08 -0.04 0.95 0.81 1ug8A5 GLU 60 H 0.02 0.83 0.53 -0.55 8.60 9.43 1ug8A5 GLU 60 HA 0.04 0.17 0.92 -0.75 4.29 4.67 1ug8A5 GLU 60 HB2 0.13 -0.02 -0.04 -0.04 2.09 2.11 1ug8A5 GLU 60 HB3 0.34 0.05 -0.13 -0.04 1.99 2.21 1ug8A5 GLU 60 HG2 0.10 0.22 0.12 -0.04 2.34 2.73 1ug8A5 GLU 60 HG3 0.05 -0.07 -0.09 -0.04 2.34 2.20 1ug8A5 THR 61 H 0.07 0.19 0.09 -0.55 8.28 8.08 1ug8A5 THR 61 HA 0.06 0.35 0.95 -0.75 4.39 5.00 1ug8A5 THR 61 HB 0.07 -0.02 0.10 -0.04 4.32 4.44 1ug8A5 THR 61 HG23 0.09 0.01 -0.26 -0.04 1.22 1.01 1ug8A5 LEU 62 H 0.18 0.62 0.23 -0.55 8.37 8.85 1ug8A5 LEU 62 HA 0.08 0.14 0.84 -0.75 4.35 4.66 1ug8A5 LEU 62 HB2 0.31 0.03 -0.03 -0.04 1.64 1.91 1ug8A5 LEU 62 HB3 0.09 -0.02 -0.02 -0.04 1.64 1.65 1ug8A5 LEU 62 HG 0.09 -0.01 -0.26 -0.04 1.64 1.42 1ug8A5 LEU 62 HD13 0.15 0.00 -0.09 -0.04 0.93 0.95 1ug8A5 LEU 62 HD23 0.06 0.00 -0.13 -0.04 0.89 0.78 1ug8A5 GLU 63 H 0.03 0.23 0.10 -0.55 8.60 8.43 1ug8A5 GLU 63 HA 0.00 0.20 0.38 -0.75 4.29 4.12 1ug8A5 GLU 63 HB2 0.03 0.01 -0.17 -0.04 2.09 1.92 1ug8A5 GLU 63 HB3 0.02 0.03 0.04 -0.04 1.99 2.03 1ug8A5 GLU 63 HG2 -0.00 0.12 -0.23 -0.04 2.34 2.19 1ug8A5 GLU 63 HG3 0.00 -0.19 0.02 -0.04 2.34 2.12 1ug8A5 THR 64 H -0.06 0.01 -0.05 -0.55 8.28 7.63 1ug8A5 THR 64 HA -0.03 0.29 0.81 -0.75 4.39 4.70 1ug8A5 THR 64 HB -0.06 0.07 0.14 -0.04 4.32 4.43 1ug8A5 THR 64 HG23 -0.14 0.10 -0.34 -0.04 1.22 0.80 1ug8A5 ASP 65 H -0.04 0.06 0.16 -0.55 8.40 8.02 1ug8A5 ASP 65 HA -0.02 0.26 0.76 -0.75 4.63 4.88 1ug8A5 ASP 65 HB2 -0.02 -0.01 0.16 -0.04 2.71 2.79 1ug8A5 ASP 65 HB3 -0.02 -0.03 0.13 -0.04 2.70 2.74 1ug8A5 LYS 66 H -0.04 -0.01 0.17 -0.55 8.42 7.99 1ug8A5 LYS 66 HA -0.02 0.26 0.73 -0.75 4.32 4.53 1ug8A5 LYS 66 HB2 -0.02 0.08 0.05 -0.04 1.87 1.93 1ug8A5 LYS 66 HB3 -0.02 -0.00 0.05 -0.04 1.79 1.78 1ug8A5 LYS 66 HG2 -0.04 -0.15 0.14 -0.04 1.46 1.37 1ug8A5 LYS 66 HG3 -0.05 0.10 -0.11 -0.04 1.46 1.36 1ug8A5 LYS 66 HD2 -0.03 0.04 -0.02 -0.04 1.69 1.64 1ug8A5 LYS 66 HD3 -0.02 0.04 -0.00 -0.04 1.68 1.65 1ug8A5 LYS 66 HE2 -0.02 -0.05 0.04 -0.04 2.99 2.91 1ug8A5 LYS 66 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 1ug8A5 LYS 67 H -0.08 -0.13 0.05 -0.55 8.42 7.71 1ug8A5 LYS 67 HA -0.10 0.12 0.39 -0.75 4.32 3.97 1ug8A5 LYS 67 HB2 -0.19 -0.17 0.11 -0.04 1.87 1.58 1ug8A5 LYS 67 HB3 -0.41 0.14 -0.07 -0.04 1.79 1.40 1ug8A5 LYS 67 HG2 -0.47 0.12 0.00 -0.04 1.46 1.08 1ug8A5 LYS 67 HG3 -0.14 -0.02 0.01 -0.04 1.46 1.27 1ug8A5 LYS 67 HD2 -0.25 -0.06 -0.03 -0.04 1.69 1.31 1ug8A5 LYS 67 HD3 -0.27 0.06 -0.05 -0.04 1.68 1.38 1ug8A5 LYS 67 HE2 -0.04 0.04 -0.03 -0.04 2.99 2.93 1ug8A5 LYS 67 HE3 -0.08 -0.06 -0.01 -0.04 2.99 2.81 1ug8A5 GLU 68 H -0.08 -0.26 -0.48 -0.55 8.60 7.24 1ug8A5 GLU 68 HA -0.02 0.01 0.19 -0.75 4.29 3.72 1ug8A5 GLU 68 HB2 -0.01 0.17 -0.64 -0.04 2.09 1.57 1ug8A5 GLU 68 HB3 0.01 0.09 -0.01 -0.04 1.99 2.04 1ug8A5 GLU 68 HG2 0.00 -0.10 0.05 -0.04 2.34 2.25 1ug8A5 GLU 68 HG3 -0.01 0.11 -0.08 -0.04 2.34 2.32 1ug8A5 ARG 69 H 0.02 0.08 0.09 -0.55 8.46 8.10 1ug8A5 ARG 69 HA 0.07 0.08 0.13 -0.75 4.34 3.87 1ug8A5 ARG 69 HB2 0.04 -0.04 0.14 -0.04 1.90 2.00 1ug8A5 ARG 69 HB3 0.06 0.01 0.09 -0.04 1.80 1.92 1ug8A5 ARG 69 HG2 0.06 -0.03 -0.08 -0.04 1.67 1.58 1ug8A5 ARG 69 HG3 0.06 0.05 -0.20 -0.04 1.67 1.54 1ug8A5 ARG 69 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.14 1ug8A5 ARG 69 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.19 1ug8A5 HIS 70 H 0.26 0.85 0.50 -0.55 8.41 9.48 1ug8A5 HIS 70 HA -0.00 0.04 0.94 -0.75 4.63 4.85 1ug8A5 HIS 70 HB2 -0.02 0.08 0.07 -0.04 3.26 3.35 1ug8A5 HIS 70 HB3 -0.01 0.28 -0.06 -0.04 3.20 3.36 1ug8A5 HIS 70 HD2 -0.00 0.01 0.21 -0.04 6.97 7.15 1ug8A5 HIS 70 HE1 -0.05 -0.07 -0.06 -0.04 7.75 7.54 1ug8A5 ILE 71 H -0.09 0.15 0.02 -0.55 8.25 7.78 1ug8A5 ILE 71 HA -0.10 0.17 0.63 -0.75 4.18 4.13 1ug8A5 ILE 71 HB -0.18 -0.01 0.07 -0.04 1.89 1.74 1ug8A5 ILE 71 HG12 -0.20 0.04 -0.10 -0.04 1.49 1.18 1ug8A5 ILE 71 HG13 -0.08 -0.02 -0.10 -0.04 1.21 0.96 1ug8A5 ILE 71 HG23 -0.23 -0.01 -0.16 -0.04 0.93 0.49 1ug8A5 ILE 71 HD13 -0.44 -0.01 -0.02 -0.04 0.88 0.37 1ug8A5 VAL 72 H -0.13 0.55 0.44 -0.55 8.24 8.56 1ug8A5 VAL 72 HA -0.29 0.11 0.96 -0.75 4.13 4.15 1ug8A5 VAL 72 HB -0.10 0.02 0.10 -0.04 2.12 2.10 1ug8A5 VAL 72 HG13 -0.08 -0.00 -0.08 -0.04 0.97 0.76 1ug8A5 VAL 72 HG23 -0.46 -0.00 -0.11 -0.04 0.95 0.33 1ug8A5 ILE 73 H -0.27 0.36 0.13 -0.55 8.25 7.92 1ug8A5 ILE 73 HA -0.03 0.21 0.92 -0.75 4.18 4.53 1ug8A5 ILE 73 HB -0.26 -0.06 0.05 -0.04 1.89 1.59 1ug8A5 ILE 73 HG12 -0.14 0.03 -0.16 -0.04 1.49 1.18 1ug8A5 ILE 73 HG13 -0.10 0.04 -0.23 -0.04 1.21 0.87 1ug8A5 ILE 73 HG23 0.14 0.05 -0.22 -0.04 0.93 0.87 1ug8A5 ILE 73 HD13 -0.20 -0.03 -0.39 -0.04 0.88 0.21 1ug8A5 SER 74 H 0.11 0.58 0.24 -0.55 8.46 8.84 1ug8A5 SER 74 HA 0.12 0.14 1.01 -0.75 4.49 5.01 1ug8A5 SER 74 HB2 0.04 -0.06 0.05 -0.04 3.95 3.94 1ug8A5 SER 74 HB3 0.11 0.06 0.14 -0.04 3.93 4.21 1ug8A5 LYS 75 H 0.18 0.46 0.36 -0.55 8.42 8.86 1ug8A5 LYS 75 HA 0.05 0.09 0.66 -0.75 4.32 4.37 1ug8A5 LYS 75 HB2 0.07 0.04 0.31 -0.04 1.87 2.24 1ug8A5 LYS 75 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 1ug8A5 LYS 75 HG2 -0.29 -0.02 0.01 -0.04 1.46 1.11 1ug8A5 LYS 75 HG3 -0.02 -0.02 -0.13 -0.04 1.46 1.25 1ug8A5 LYS 75 HD2 -0.11 0.33 0.09 -0.04 1.69 1.95 1ug8A5 LYS 75 HD3 -0.05 -0.13 0.10 -0.04 1.68 1.56 1ug8A5 LYS 75 HE2 -0.17 -0.11 0.02 -0.04 2.99 2.69 1ug8A5 LYS 75 HE3 -0.39 0.05 0.02 -0.04 2.99 2.63 1ug8A5 VAL 76 H 0.02 0.71 0.44 -0.55 8.24 8.86 1ug8A5 VAL 76 HA 0.02 0.10 0.86 -0.75 4.13 4.35 1ug8A5 VAL 76 HB 0.06 -0.10 -0.71 -0.04 2.12 1.33 1ug8A5 VAL 76 HG13 0.05 -0.06 -0.12 -0.04 0.97 0.80 1ug8A5 VAL 76 HG23 0.11 -0.01 -0.69 -0.04 0.95 0.32 1ug8A5 ASP 77 H 0.01 0.17 0.15 -0.55 8.40 8.19 1ug8A5 ASP 77 HA 0.01 0.28 0.97 -0.75 4.63 5.14 1ug8A5 ASP 77 HB2 -0.00 0.13 -0.11 -0.04 2.71 2.69 1ug8A5 ASP 77 HB3 0.00 -0.12 0.01 -0.04 2.70 2.55 1ug8A5 GLU 78 H 0.01 0.15 0.10 -0.55 8.60 8.32 1ug8A5 GLU 78 HA 0.02 0.28 0.36 -0.75 4.29 4.19 1ug8A5 GLU 78 HB2 0.01 -0.05 0.16 -0.04 2.09 2.17 1ug8A5 GLU 78 HB3 0.01 -0.00 -0.01 -0.04 1.99 1.95 1ug8A5 GLU 78 HG2 0.02 0.13 0.04 -0.04 2.34 2.49 1ug8A5 GLU 78 HG3 0.02 -0.00 0.01 -0.04 2.34 2.32 1ug8A5 GLU 79 H 0.01 0.03 -0.07 -0.55 8.60 8.02 1ug8A5 GLU 79 HA 0.01 0.06 0.22 -0.75 4.29 3.82 1ug8A5 GLU 79 HB2 0.00 -0.06 0.07 -0.04 2.09 2.06 1ug8A5 GLU 79 HB3 0.00 0.04 -0.08 -0.04 1.99 1.92 1ug8A5 GLU 79 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 1ug8A5 GLU 79 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1ug8A5 GLU 80 H 0.00 -0.05 -0.36 -0.55 8.60 7.65 1ug8A5 GLU 80 HA 0.00 -0.01 0.31 -0.75 4.29 3.84 1ug8A5 GLU 80 HB2 0.00 -0.08 0.08 -0.04 2.09 2.06 1ug8A5 GLU 80 HB3 0.00 0.03 0.00 -0.04 1.99 1.99 1ug8A5 GLU 80 HG2 -0.00 0.03 0.01 -0.04 2.34 2.33 1ug8A5 GLU 80 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 1ug8A5 ARG 81 H 0.01 0.55 -0.01 -0.55 8.46 8.46 1ug8A5 ARG 81 HA 0.01 0.05 0.92 -0.75 4.34 4.57 1ug8A5 ARG 81 HB2 0.02 -0.09 0.08 -0.04 1.90 1.87 1ug8A5 ARG 81 HB3 0.03 0.02 0.02 -0.04 1.80 1.84 1ug8A5 ARG 81 HG2 0.04 -0.00 -0.07 -0.04 1.67 1.60 1ug8A5 ARG 81 HG3 0.02 -0.05 0.04 -0.04 1.67 1.64 1ug8A5 ARG 81 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 1ug8A5 ARG 81 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.15 1ug8A5 SER 82 H 0.01 0.05 0.16 -0.55 8.46 8.13 1ug8A5 SER 82 HA 0.01 0.21 0.68 -0.75 4.49 4.64 1ug8A5 SER 82 HB2 0.01 -0.02 0.13 -0.04 3.95 4.02 1ug8A5 SER 82 HB3 0.01 -0.00 -0.14 -0.04 3.93 3.76 1ug8A5 GLY 83 H 0.01 0.00 0.10 -0.55 8.43 8.00 1ug8A5 GLY 83 HA2 0.02 -0.02 0.25 -0.51 4.01 3.75 1ug8A5 GLY 83 HA3 0.02 0.26 0.70 -0.51 4.01 4.48 1ug8A5 PRO 84 HA 0.01 0.05 0.60 -0.51 4.44 4.59 1ug8A5 PRO 84 HB2 0.01 -0.23 0.09 -0.04 2.28 2.11 1ug8A5 PRO 84 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1ug8A5 PRO 84 HG2 0.01 0.03 0.14 -0.04 2.03 2.18 1ug8A5 PRO 84 HG3 0.01 0.08 0.11 -0.04 2.03 2.18 1ug8A5 PRO 84 HD2 0.02 0.25 0.22 -0.04 3.68 4.12 1ug8A5 PRO 84 HD3 0.02 0.11 0.20 -0.04 3.65 3.94 1ug8A5 SER 85 H 0.01 0.16 0.18 -0.55 8.46 8.26 1ug8A5 SER 85 HA 0.01 0.13 0.22 -0.75 4.49 4.09 1ug8A5 SER 85 HB2 0.01 0.03 0.08 -0.04 3.95 4.02 1ug8A5 SER 85 HB3 0.01 0.03 0.12 -0.04 3.93 4.04 1ug8A5 SER 86 H 0.01 -0.12 -0.63 -0.55 8.46 7.17 1ug8A5 SER 86 HA 0.01 0.12 0.51 -0.75 4.49 4.37 1ug8A5 SER 86 HB2 0.01 -0.08 0.08 -0.04 3.95 3.91 1ug8A5 SER 86 HB3 0.01 0.03 -0.03 -0.04 3.93 3.89 1ug8A5 GLY 87 H 0.01 -0.01 -0.08 -0.55 8.43 7.81 1ug8A5 GLY 87 HA2 0.01 0.06 0.18 -0.51 4.01 3.75 1ug8A5 GLY 87 HA3 0.01 0.22 0.38 -0.51 4.01 4.12