============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 13 0.900 -7.965 -10.684 -18.912 -99.200 -91.000 PHE 29 1.000 7.865 6.826 0.805 -99.200 -91.000 PHE 38 1.000 0.805 -13.906 14.832 -99.200 -91.000 PHE 51 1.000 -4.597 6.878 8.158 -99.200 -91.000 HIS 97 0.900 15.334 11.701 1.242 -99.200 -91.000 PHE 105 1.000 -5.922 0.272 -11.770 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5rA6 GLY 1 HA2 -0.00 -0.07 0.16 -0.51 4.01 3.59 1x5rA6 GLY 1 HA3 -0.00 -0.04 0.20 -0.51 4.01 3.66 1x5rA6 SER 2 H -0.00 0.21 0.06 -0.55 8.46 8.18 1x5rA6 SER 2 HA -0.00 -0.00 0.50 -0.75 4.49 4.23 1x5rA6 SER 2 HB2 -0.00 -0.02 -0.15 -0.04 3.95 3.74 1x5rA6 SER 2 HB3 -0.00 0.05 -0.03 -0.04 3.93 3.90 1x5rA6 SER 3 H -0.00 0.10 0.14 -0.55 8.46 8.15 1x5rA6 SER 3 HA -0.00 0.18 0.73 -0.75 4.49 4.64 1x5rA6 SER 3 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 1x5rA6 SER 3 HB3 -0.00 0.00 -0.01 -0.04 3.93 3.88 1x5rA6 GLY 4 H -0.00 0.20 0.07 -0.55 8.43 8.15 1x5rA6 GLY 4 HA2 -0.00 0.08 0.65 -0.51 4.01 4.23 1x5rA6 GLY 4 HA3 -0.00 0.06 0.29 -0.51 4.01 3.86 1x5rA6 SER 5 H -0.00 0.20 -0.04 -0.55 8.46 8.07 1x5rA6 SER 5 HA -0.00 0.07 0.47 -0.75 4.49 4.28 1x5rA6 SER 5 HB2 -0.00 0.05 -0.34 -0.04 3.95 3.61 1x5rA6 SER 5 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 1x5rA6 SER 6 H -0.00 0.27 0.18 -0.55 8.46 8.36 1x5rA6 SER 6 HA -0.00 0.19 0.91 -0.75 4.49 4.83 1x5rA6 SER 6 HB2 -0.00 0.02 0.10 -0.04 3.95 4.03 1x5rA6 SER 6 HB3 -0.00 -0.01 -0.11 -0.04 3.93 3.77 1x5rA6 GLY 7 H -0.00 0.14 0.04 -0.55 8.43 8.06 1x5rA6 GLY 7 HA2 -0.00 0.16 0.59 -0.51 4.01 4.24 1x5rA6 GLY 7 HA3 -0.00 0.00 0.38 -0.51 4.01 3.88 1x5rA6 GLY 8 H -0.00 0.21 0.19 -0.55 8.43 8.28 1x5rA6 GLY 8 HA2 -0.00 0.04 0.30 -0.51 4.01 3.83 1x5rA6 GLY 8 HA3 -0.00 0.18 0.90 -0.51 4.01 4.58 1x5rA6 GLY 9 H -0.00 0.13 -0.01 -0.55 8.43 8.01 1x5rA6 GLY 9 HA2 -0.00 0.13 0.58 -0.51 4.01 4.21 1x5rA6 GLY 9 HA3 -0.00 0.04 0.37 -0.51 4.01 3.90 1x5rA6 GLN 10 H -0.00 0.09 0.01 -0.55 8.47 8.03 1x5rA6 GLN 10 HA -0.00 0.03 0.37 -0.75 4.36 4.01 1x5rA6 GLN 10 HB2 -0.01 0.00 0.03 -0.04 2.15 2.13 1x5rA6 GLN 10 HB3 -0.00 0.10 0.02 -0.04 2.02 2.10 1x5rA6 GLN 10 HG2 -0.00 -0.07 0.04 -0.04 2.40 2.33 1x5rA6 GLN 10 HG3 -0.01 0.03 0.02 -0.04 2.39 2.39 1x5rA6 GLN 10 HE21 -0.01 0.02 0.02 -0.04 6.97 6.97 1x5rA6 GLN 10 HE22 -0.00 0.00 0.04 -0.04 7.69 7.69 1x5rA6 ILE 11 H 0.00 0.09 0.18 -0.55 8.25 7.97 1x5rA6 ILE 11 HA 0.01 0.21 0.85 -0.75 4.18 4.49 1x5rA6 ILE 11 HB 0.01 -0.05 0.13 -0.04 1.89 1.95 1x5rA6 ILE 11 HG12 0.01 0.03 0.01 -0.04 1.49 1.50 1x5rA6 ILE 11 HG13 0.01 0.08 -0.14 -0.04 1.21 1.12 1x5rA6 ILE 11 HG23 0.04 0.00 -0.09 -0.04 0.93 0.84 1x5rA6 ILE 11 HD13 0.01 -0.01 0.02 -0.04 0.88 0.85 1x5rA6 VAL 12 H 0.01 0.30 0.17 -0.55 8.24 8.17 1x5rA6 VAL 12 HA 0.02 0.08 0.85 -0.75 4.13 4.33 1x5rA6 VAL 12 HB -0.01 0.00 -0.25 -0.04 2.12 1.82 1x5rA6 VAL 12 HG13 -0.02 0.02 -0.01 -0.04 0.97 0.91 1x5rA6 VAL 12 HG23 -0.02 -0.03 -0.08 -0.04 0.95 0.77 1x5rA6 HIS 13 H 0.07 -0.00 0.14 -0.55 8.41 8.08 1x5rA6 HIS 13 HA -0.01 0.24 1.00 -0.75 4.63 5.10 1x5rA6 HIS 13 HB2 -0.01 -0.03 -0.10 -0.04 3.26 3.08 1x5rA6 HIS 13 HB3 -0.01 -0.06 0.08 -0.04 3.20 3.17 1x5rA6 HIS 13 HD2 -0.00 -0.00 -0.01 -0.04 6.97 6.91 1x5rA6 HIS 13 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 1x5rA6 THR 14 H 0.08 -0.05 0.16 -0.55 8.28 7.91 1x5rA6 THR 14 HA 0.04 0.12 0.51 -0.75 4.39 4.31 1x5rA6 THR 14 HB -0.04 0.08 0.10 -0.04 4.32 4.42 1x5rA6 THR 14 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 1x5rA6 GLU 15 H -0.14 0.42 0.35 -0.55 8.60 8.68 1x5rA6 GLU 15 HA -0.14 0.25 0.99 -0.75 4.29 4.63 1x5rA6 GLU 15 HB2 -0.22 0.15 0.17 -0.04 2.09 2.15 1x5rA6 GLU 15 HB3 -0.26 -0.05 0.12 -0.04 1.99 1.76 1x5rA6 GLU 15 HG2 -0.04 0.14 -0.19 -0.04 2.34 2.20 1x5rA6 GLU 15 HG3 0.04 -0.17 0.07 -0.04 2.34 2.24 1x5rA6 THR 16 H -0.26 0.28 0.18 -0.55 8.28 7.94 1x5rA6 THR 16 HA -0.44 0.34 0.71 -0.75 4.39 4.24 1x5rA6 THR 16 HB -0.11 -0.05 -0.04 -0.04 4.32 4.08 1x5rA6 THR 16 HG23 -0.14 0.01 -0.13 -0.04 1.22 0.93 1x5rA6 THR 17 H -0.10 0.26 0.21 -0.55 8.28 8.10 1x5rA6 THR 17 HA 0.03 0.19 0.97 -0.75 4.39 4.82 1x5rA6 THR 17 HB 0.44 -0.01 -0.16 -0.04 4.32 4.54 1x5rA6 THR 17 HG23 0.20 -0.01 -0.14 -0.04 1.22 1.23 1x5rA6 GLU 18 H 0.01 0.19 0.15 -0.55 8.60 8.40 1x5rA6 GLU 18 HA -0.01 0.37 0.93 -0.75 4.29 4.83 1x5rA6 GLU 18 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.07 1x5rA6 GLU 18 HB3 -0.00 0.01 0.15 -0.04 1.99 2.10 1x5rA6 GLU 18 HG2 -0.02 -0.01 -0.23 -0.04 2.34 2.03 1x5rA6 GLU 18 HG3 -0.02 0.01 -0.05 -0.04 2.34 2.24 1x5rA6 VAL 19 H -0.02 0.57 0.33 -0.55 8.24 8.58 1x5rA6 VAL 19 HA -0.01 0.18 0.89 -0.75 4.13 4.43 1x5rA6 VAL 19 HB -0.03 -0.06 0.13 -0.04 2.12 2.12 1x5rA6 VAL 19 HG13 -0.04 0.02 -0.19 -0.04 0.97 0.72 1x5rA6 VAL 19 HG23 0.02 -0.00 -0.22 -0.04 0.95 0.71 1x5rA6 VAL 20 H -0.03 0.24 0.12 -0.55 8.24 8.03 1x5rA6 VAL 20 HA -0.08 0.35 1.05 -0.75 4.13 4.70 1x5rA6 VAL 20 HB -0.02 -0.01 0.16 -0.04 2.12 2.21 1x5rA6 VAL 20 HG13 -0.02 0.03 -0.12 -0.04 0.97 0.82 1x5rA6 VAL 20 HG23 -0.02 -0.00 -0.11 -0.04 0.95 0.77 1x5rA6 LEU 21 H -0.18 0.49 0.29 -0.55 8.37 8.42 1x5rA6 LEU 21 HA -0.03 0.20 0.90 -0.75 4.35 4.67 1x5rA6 LEU 21 HB2 -0.40 -0.02 -0.09 -0.04 1.64 1.09 1x5rA6 LEU 21 HB3 -0.01 -0.04 -0.12 -0.04 1.64 1.43 1x5rA6 LEU 21 HG -0.13 0.00 -0.39 -0.04 1.64 1.07 1x5rA6 LEU 21 HD13 -0.11 -0.02 -0.18 -0.04 0.93 0.58 1x5rA6 LEU 21 HD23 -0.03 0.04 -0.29 -0.04 0.89 0.56 1x5rA6 CYS 22 H 0.08 0.18 0.11 -0.55 8.50 8.32 1x5rA6 CYS 22 HA 0.24 0.31 0.98 -0.75 4.58 5.36 1x5rA6 CYS 22 HB2 0.07 -0.08 0.14 -0.04 2.97 3.06 1x5rA6 CYS 22 HB3 0.10 0.21 0.16 -0.04 2.97 3.40 1x5rA6 GLY 23 H 0.37 0.31 0.02 -0.55 8.43 8.59 1x5rA6 GLY 23 HA2 0.03 0.05 0.78 -0.51 4.01 4.36 1x5rA6 GLY 23 HA3 0.03 0.21 0.38 -0.51 4.01 4.13 1x5rA6 ASP 24 H -0.09 0.01 0.19 -0.55 8.40 7.95 1x5rA6 ASP 24 HA -0.19 0.27 0.66 -0.75 4.63 4.62 1x5rA6 ASP 24 HB2 -0.09 -0.02 0.20 -0.04 2.71 2.76 1x5rA6 ASP 24 HB3 -0.10 -0.34 0.12 -0.04 2.70 2.35 1x5rA6 PRO 25 HA -0.13 0.13 0.39 -0.51 4.44 4.33 1x5rA6 PRO 25 HB2 -0.01 -0.01 -0.03 -0.04 2.28 2.20 1x5rA6 PRO 25 HB3 0.02 0.06 -0.20 -0.04 2.02 1.86 1x5rA6 PRO 25 HG2 0.02 -0.02 0.05 -0.04 2.03 2.05 1x5rA6 PRO 25 HG3 0.18 0.14 0.10 -0.04 2.03 2.41 1x5rA6 PRO 25 HD2 -0.08 -0.03 0.25 -0.04 3.68 3.78 1x5rA6 PRO 25 HD3 -0.11 0.26 0.29 -0.04 3.65 4.04 1x5rA6 LEU 26 H -0.07 0.01 -0.24 -0.55 8.37 7.52 1x5rA6 LEU 26 HA -0.04 0.20 0.66 -0.75 4.35 4.42 1x5rA6 LEU 26 HB2 -0.04 -0.05 0.11 -0.04 1.64 1.62 1x5rA6 LEU 26 HB3 -0.03 0.04 -0.04 -0.04 1.64 1.56 1x5rA6 LEU 26 HG -0.02 0.04 -0.04 -0.04 1.64 1.58 1x5rA6 LEU 26 HD13 -0.02 0.00 0.00 -0.04 0.93 0.87 1x5rA6 LEU 26 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1x5rA6 SER 27 H -0.07 -0.01 -0.04 -0.55 8.46 7.79 1x5rA6 SER 27 HA -0.03 0.14 0.49 -0.75 4.49 4.34 1x5rA6 SER 27 HB2 -0.02 0.00 0.02 -0.04 3.95 3.92 1x5rA6 SER 27 HB3 -0.03 0.00 0.06 -0.04 3.93 3.93 1x5rA6 GLY 28 H -0.15 0.28 -0.34 -0.55 8.43 7.67 1x5rA6 GLY 28 HA2 -0.36 0.14 0.20 -0.51 4.01 3.48 1x5rA6 GLY 28 HA3 -0.14 -0.02 0.51 -0.51 4.01 3.86 1x5rA6 PHE 29 H 0.04 0.10 0.15 -0.55 8.34 8.07 1x5rA6 PHE 29 HA 0.01 0.22 0.71 -0.75 4.62 4.80 1x5rA6 PHE 29 HB2 0.02 0.01 -0.09 -0.04 3.15 3.05 1x5rA6 PHE 29 HB3 0.01 -0.03 -0.04 -0.04 3.06 2.96 1x5rA6 PHE 29 HD2 0.02 -0.05 -0.22 -0.04 7.28 6.98 1x5rA6 PHE 29 HE2 0.03 0.05 -0.29 -0.04 7.38 7.13 1x5rA6 PHE 29 HZ 0.04 0.27 -0.75 -0.04 7.32 6.83 1x5rA6 GLY 30 H 0.06 0.27 0.05 -0.55 8.43 8.27 1x5rA6 GLY 30 HA2 0.07 0.11 0.32 -0.51 4.01 4.00 1x5rA6 GLY 30 HA3 0.04 -0.00 0.38 -0.51 4.01 3.92 1x5rA6 LEU 31 H 0.11 0.19 -0.13 -0.55 8.37 7.99 1x5rA6 LEU 31 HA -0.01 0.15 0.73 -0.75 4.35 4.47 1x5rA6 LEU 31 HB2 0.00 0.07 0.03 -0.04 1.64 1.70 1x5rA6 LEU 31 HB3 0.06 0.09 -0.38 -0.04 1.64 1.37 1x5rA6 LEU 31 HG 0.11 -0.08 -0.24 -0.04 1.64 1.39 1x5rA6 LEU 31 HD13 0.03 0.02 -0.32 -0.04 0.93 0.62 1x5rA6 LEU 31 HD23 0.04 -0.00 -0.18 -0.04 0.89 0.70 1x5rA6 GLN 32 H 0.05 0.69 0.21 -0.55 8.47 8.88 1x5rA6 GLN 32 HA 0.10 0.21 1.00 -0.75 4.36 4.91 1x5rA6 GLN 32 HB2 0.26 -0.09 0.00 -0.04 2.15 2.28 1x5rA6 GLN 32 HB3 0.13 0.08 -0.05 -0.04 2.02 2.13 1x5rA6 GLN 32 HG2 0.19 0.00 -0.35 -0.04 2.40 2.20 1x5rA6 GLN 32 HG3 0.24 0.00 -0.16 -0.04 2.39 2.43 1x5rA6 GLN 32 HE21 0.08 -0.01 -0.06 -0.04 6.97 6.93 1x5rA6 GLN 32 HE22 0.05 0.01 -0.01 -0.04 7.69 7.70 1x5rA6 LEU 33 H 0.06 0.19 0.16 -0.55 8.37 8.24 1x5rA6 LEU 33 HA 0.04 0.27 0.93 -0.75 4.35 4.84 1x5rA6 LEU 33 HB2 0.05 -0.02 0.06 -0.04 1.64 1.68 1x5rA6 LEU 33 HB3 0.04 0.04 -0.07 -0.04 1.64 1.61 1x5rA6 LEU 33 HG 0.05 -0.04 -0.29 -0.04 1.64 1.31 1x5rA6 LEU 33 HD13 0.03 -0.00 -0.19 -0.04 0.93 0.74 1x5rA6 LEU 33 HD23 0.03 0.03 -0.25 -0.04 0.89 0.66 1x5rA6 GLN 34 H 0.04 0.66 0.39 -0.55 8.47 9.01 1x5rA6 GLN 34 HA 0.04 0.21 1.08 -0.75 4.36 4.93 1x5rA6 GLN 34 HB2 0.05 -0.05 0.01 -0.04 2.15 2.11 1x5rA6 GLN 34 HB3 0.04 -0.04 0.12 -0.04 2.02 2.10 1x5rA6 GLN 34 HG2 0.03 0.11 -0.16 -0.04 2.40 2.34 1x5rA6 GLN 34 HG3 0.04 0.02 -0.00 -0.04 2.39 2.40 1x5rA6 GLN 34 HE21 0.03 0.03 -0.14 -0.04 6.97 6.85 1x5rA6 GLN 34 HE22 0.02 0.00 -0.07 -0.04 7.69 7.61 1x5rA6 GLY 35 H 0.04 0.33 0.15 -0.55 8.43 8.39 1x5rA6 GLY 35 HA2 0.03 0.09 0.47 -0.51 4.01 4.09 1x5rA6 GLY 35 HA3 0.03 0.00 0.38 -0.51 4.01 3.92 1x5rA6 GLY 36 H 0.04 0.09 0.14 -0.55 8.43 8.14 1x5rA6 GLY 36 HA2 0.04 -0.00 0.38 -0.51 4.01 3.93 1x5rA6 GLY 36 HA3 0.05 0.05 0.33 -0.51 4.01 3.93 1x5rA6 ILE 37 H 0.10 0.02 0.20 -0.55 8.25 8.02 1x5rA6 ILE 37 HA 0.07 0.18 0.62 -0.75 4.18 4.30 1x5rA6 ILE 37 HB 0.20 -0.08 0.18 -0.04 1.89 2.14 1x5rA6 ILE 37 HG12 0.07 0.01 0.04 -0.04 1.49 1.57 1x5rA6 ILE 37 HG13 0.06 0.10 0.02 -0.04 1.21 1.35 1x5rA6 ILE 37 HG23 0.12 -0.00 -0.04 -0.04 0.93 0.98 1x5rA6 ILE 37 HD13 0.06 -0.01 0.06 -0.04 0.88 0.95 1x5rA6 PHE 38 H 0.35 -0.03 0.04 -0.55 8.34 8.15 1x5rA6 PHE 38 HA 0.01 0.12 0.47 -0.75 4.62 4.46 1x5rA6 PHE 38 HB2 0.00 -0.02 0.03 -0.04 3.15 3.13 1x5rA6 PHE 38 HB3 0.00 -0.00 -0.12 -0.04 3.06 2.90 1x5rA6 PHE 38 HD2 0.00 -0.05 0.01 -0.04 7.28 7.20 1x5rA6 PHE 38 HE2 0.00 0.02 0.01 -0.04 7.38 7.37 1x5rA6 PHE 38 HZ 0.00 0.02 0.01 -0.04 7.32 7.31 1x5rA6 ALA 39 H 0.01 0.07 0.13 -0.55 8.40 8.07 1x5rA6 ALA 39 HA 0.05 0.17 0.66 -0.75 4.34 4.47 1x5rA6 ALA 39 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1x5rA6 THR 40 H 0.11 0.06 0.07 -0.55 8.28 7.97 1x5rA6 THR 40 HA 0.06 0.05 0.56 -0.75 4.39 4.30 1x5rA6 THR 40 HB 0.07 0.06 0.09 -0.04 4.32 4.49 1x5rA6 THR 40 HG23 0.04 0.01 0.04 -0.04 1.22 1.28 1x5rA6 GLU 41 H 0.05 0.28 0.23 -0.55 8.60 8.61 1x5rA6 GLU 41 HA 0.03 0.00 0.37 -0.75 4.29 3.94 1x5rA6 GLU 41 HB2 0.02 0.07 0.02 -0.04 2.09 2.16 1x5rA6 GLU 41 HB3 0.03 0.20 0.21 -0.04 1.99 2.39 1x5rA6 GLU 41 HG2 0.15 -0.11 -0.72 -0.04 2.34 1.61 1x5rA6 GLU 41 HG3 0.08 -0.01 -0.42 -0.04 2.34 1.95 1x5rA6 THR 42 H 0.01 0.11 0.11 -0.55 8.28 7.97 1x5rA6 THR 42 HA 0.02 0.03 0.31 -0.75 4.39 4.00 1x5rA6 THR 42 HB 0.01 -0.02 0.02 -0.04 4.32 4.29 1x5rA6 THR 42 HG23 0.01 0.03 -0.09 -0.04 1.22 1.12 1x5rA6 LEU 43 H 0.01 0.33 0.10 -0.55 8.37 8.26 1x5rA6 LEU 43 HA 0.02 0.02 0.96 -0.75 4.35 4.59 1x5rA6 LEU 43 HB2 0.01 0.39 0.40 -0.04 1.64 2.41 1x5rA6 LEU 43 HB3 0.01 0.17 0.08 -0.04 1.64 1.87 1x5rA6 LEU 43 HG 0.02 -0.12 -0.00 -0.04 1.64 1.50 1x5rA6 LEU 43 HD13 0.02 0.01 -0.01 -0.04 0.93 0.92 1x5rA6 LEU 43 HD23 0.03 0.00 0.08 -0.04 0.89 0.95 1x5rA6 SER 44 H 0.01 0.14 0.17 -0.55 8.46 8.24 1x5rA6 SER 44 HA 0.00 0.13 0.53 -0.75 4.49 4.39 1x5rA6 SER 44 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 1x5rA6 SER 44 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 1x5rA6 SER 45 H 0.01 0.06 -0.05 -0.55 8.46 7.93 1x5rA6 SER 45 HA 0.01 0.23 0.87 -0.75 4.49 4.83 1x5rA6 SER 45 HB2 0.01 0.16 0.01 -0.04 3.95 4.09 1x5rA6 SER 45 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 1x5rA6 PRO 46 HA 0.01 0.17 0.57 -0.51 4.44 4.69 1x5rA6 PRO 46 HB2 0.01 -0.15 -0.13 -0.04 2.28 1.97 1x5rA6 PRO 46 HB3 0.01 0.09 -0.03 -0.04 2.02 2.04 1x5rA6 PRO 46 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1x5rA6 PRO 46 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 1x5rA6 PRO 46 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 1x5rA6 PRO 46 HD3 0.00 0.14 0.22 -0.04 3.65 3.97 1x5rA6 PRO 47 HA 0.02 0.24 0.70 -0.51 4.44 4.90 1x5rA6 PRO 47 HB2 0.03 -0.11 0.01 -0.04 2.28 2.16 1x5rA6 PRO 47 HB3 0.03 -0.02 -0.04 -0.04 2.02 1.95 1x5rA6 PRO 47 HG2 0.02 -0.01 0.04 -0.04 2.03 2.04 1x5rA6 PRO 47 HG3 0.02 -0.00 0.07 -0.04 2.03 2.08 1x5rA6 PRO 47 HD2 0.01 0.37 0.33 -0.04 3.68 4.36 1x5rA6 PRO 47 HD3 0.02 0.15 0.28 -0.04 3.65 4.06 1x5rA6 LEU 48 H 0.03 0.39 0.39 -0.55 8.37 8.63 1x5rA6 LEU 48 HA 0.03 0.45 0.97 -0.75 4.35 5.04 1x5rA6 LEU 48 HB2 0.03 -0.09 -0.06 -0.04 1.64 1.48 1x5rA6 LEU 48 HB3 0.03 0.09 -0.12 -0.04 1.64 1.59 1x5rA6 LEU 48 HG 0.03 -0.02 -0.26 -0.04 1.64 1.34 1x5rA6 LEU 48 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.88 1x5rA6 LEU 48 HD23 0.03 0.02 -0.04 -0.04 0.89 0.85 1x5rA6 VAL 49 H 0.02 0.46 0.02 -0.55 8.24 8.19 1x5rA6 VAL 49 HA 0.03 0.24 0.50 -0.75 4.13 4.15 1x5rA6 VAL 49 HB 0.01 -0.07 0.02 -0.04 2.12 2.03 1x5rA6 VAL 49 HG13 -0.03 0.01 -0.31 -0.04 0.97 0.60 1x5rA6 VAL 49 HG23 0.00 0.04 -0.08 -0.04 0.95 0.88 1x5rA6 CYS 50 H 0.05 0.33 0.24 -0.55 8.50 8.58 1x5rA6 CYS 50 HA 0.06 -0.02 0.20 -0.75 4.58 4.08 1x5rA6 CYS 50 HB2 0.06 0.02 -0.74 -0.04 2.97 2.27 1x5rA6 CYS 50 HB3 0.11 -0.13 -0.23 -0.04 2.97 2.68 1x5rA6 PHE 51 H 0.16 0.13 -0.10 -0.55 8.34 7.98 1x5rA6 PHE 51 HA 0.01 0.23 0.69 -0.75 4.62 4.80 1x5rA6 PHE 51 HB2 0.01 0.09 -0.16 -0.04 3.15 3.05 1x5rA6 PHE 51 HB3 0.02 -0.08 -0.13 -0.04 3.06 2.82 1x5rA6 PHE 51 HD2 0.01 -0.02 -0.15 -0.04 7.28 7.08 1x5rA6 PHE 51 HE2 0.01 -0.05 -0.13 -0.04 7.38 7.17 1x5rA6 PHE 51 HZ 0.01 -0.07 0.00 -0.04 7.32 7.22 1x5rA6 ILE 52 H -1.69 0.29 0.11 -0.55 8.25 6.41 1x5rA6 ILE 52 HA -0.41 0.12 0.78 -0.75 4.18 3.90 1x5rA6 ILE 52 HB -0.32 -0.05 -0.08 -0.04 1.89 1.40 1x5rA6 ILE 52 HG12 -0.12 0.02 -0.04 -0.04 1.49 1.30 1x5rA6 ILE 52 HG13 -0.14 0.06 -0.51 -0.04 1.21 0.58 1x5rA6 ILE 52 HG23 -0.19 0.04 -0.25 -0.04 0.93 0.49 1x5rA6 ILE 52 HD13 -0.08 -0.01 -0.33 -0.04 0.88 0.42 1x5rA6 GLU 53 H -0.22 0.58 0.12 -0.55 8.60 8.53 1x5rA6 GLU 53 HA -0.03 0.17 0.67 -0.75 4.29 4.35 1x5rA6 GLU 53 HB2 0.01 -0.09 0.19 -0.04 2.09 2.16 1x5rA6 GLU 53 HB3 0.04 0.11 -0.03 -0.04 1.99 2.06 1x5rA6 GLU 53 HG2 0.38 0.05 -0.03 -0.04 2.34 2.69 1x5rA6 GLU 53 HG3 0.22 -0.08 -0.10 -0.04 2.34 2.33 1x5rA6 PRO 54 HA -0.03 0.08 0.56 -0.51 4.44 4.54 1x5rA6 PRO 54 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 1x5rA6 PRO 54 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1x5rA6 PRO 54 HG2 0.06 0.04 0.08 -0.04 2.03 2.17 1x5rA6 PRO 54 HG3 0.09 0.06 0.09 -0.04 2.03 2.23 1x5rA6 PRO 54 HD2 0.11 0.08 0.21 -0.04 3.68 4.03 1x5rA6 PRO 54 HD3 0.19 0.20 0.28 -0.04 3.65 4.28 1x5rA6 ASP 55 H -0.01 0.17 0.17 -0.55 8.40 8.18 1x5rA6 ASP 55 HA -0.00 0.04 0.34 -0.75 4.63 4.25 1x5rA6 ASP 55 HB2 0.01 -0.01 -0.47 -0.04 2.71 2.20 1x5rA6 ASP 55 HB3 0.01 0.03 0.18 -0.04 2.70 2.88 1x5rA6 SER 56 H -0.01 0.10 -0.67 -0.55 8.46 7.33 1x5rA6 SER 56 HA 0.01 0.23 0.59 -0.75 4.49 4.57 1x5rA6 SER 56 HB2 0.02 -0.04 0.01 -0.04 3.95 3.90 1x5rA6 SER 56 HB3 -0.00 0.00 -0.27 -0.04 3.93 3.62 1x5rA6 PRO 57 HA 0.03 0.14 0.56 -0.51 4.44 4.65 1x5rA6 PRO 57 HB2 0.10 -0.05 -0.07 -0.04 2.28 2.22 1x5rA6 PRO 57 HB3 0.09 0.23 0.07 -0.04 2.02 2.37 1x5rA6 PRO 57 HG2 0.21 0.09 -0.07 -0.04 2.03 2.22 1x5rA6 PRO 57 HG3 0.13 0.12 -0.08 -0.04 2.03 2.16 1x5rA6 PRO 57 HD2 0.06 0.11 -0.23 -0.04 3.68 3.58 1x5rA6 PRO 57 HD3 0.04 0.16 0.04 -0.04 3.65 3.85 1x5rA6 ALA 58 H 0.03 0.37 -0.01 -0.55 8.40 8.25 1x5rA6 ALA 58 HA -0.02 0.04 0.34 -0.75 4.34 3.94 1x5rA6 ALA 58 HB3 -0.02 0.07 -0.02 -0.04 1.41 1.40 1x5rA6 GLU 59 H -0.03 0.02 -0.63 -0.55 8.60 7.41 1x5rA6 GLU 59 HA -0.05 0.26 0.68 -0.75 4.29 4.43 1x5rA6 GLU 59 HB2 -0.08 0.21 0.02 -0.04 2.09 2.20 1x5rA6 GLU 59 HB3 -0.03 -0.05 0.06 -0.04 1.99 1.92 1x5rA6 GLU 59 HG2 -0.04 -0.14 0.01 -0.04 2.34 2.13 1x5rA6 GLU 59 HG3 -0.03 0.02 -0.04 -0.04 2.34 2.24 1x5rA6 ARG 60 H -0.01 0.43 -0.08 -0.55 8.46 8.25 1x5rA6 ARG 60 HA -0.01 0.00 0.32 -0.75 4.34 3.90 1x5rA6 ARG 60 HB2 0.00 0.03 0.21 -0.04 1.90 2.10 1x5rA6 ARG 60 HB3 0.00 -0.03 0.01 -0.04 1.80 1.75 1x5rA6 ARG 60 HG2 -0.00 -0.10 -0.02 -0.04 1.67 1.51 1x5rA6 ARG 60 HG3 0.01 0.04 -0.20 -0.04 1.67 1.48 1x5rA6 ARG 60 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1x5rA6 ARG 60 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 1x5rA6 CYS 61 H -0.01 0.29 -0.58 -0.55 8.50 7.65 1x5rA6 CYS 61 HA -0.01 0.06 0.38 -0.75 4.58 4.26 1x5rA6 CYS 61 HB2 -0.02 0.15 0.00 -0.04 2.97 3.07 1x5rA6 CYS 61 HB3 -0.02 -0.17 -0.11 -0.04 2.97 2.63 1x5rA6 GLY 62 H -0.02 0.53 -0.51 -0.55 8.43 7.88 1x5rA6 GLY 62 HA2 -0.03 0.07 0.36 -0.51 4.01 3.91 1x5rA6 GLY 62 HA3 -0.02 0.02 0.36 -0.51 4.01 3.86 1x5rA6 LEU 63 H -0.02 0.84 0.01 -0.55 8.37 8.65 1x5rA6 LEU 63 HA -0.04 0.00 0.31 -0.75 4.35 3.86 1x5rA6 LEU 63 HB2 -0.04 -0.05 0.06 -0.04 1.64 1.58 1x5rA6 LEU 63 HB3 -0.02 0.14 0.13 -0.04 1.64 1.86 1x5rA6 LEU 63 HG -0.01 -0.05 -0.21 -0.04 1.64 1.32 1x5rA6 LEU 63 HD13 -0.03 -0.03 -0.23 -0.04 0.93 0.60 1x5rA6 LEU 63 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1x5rA6 LEU 64 H -0.02 -0.01 -0.51 -0.55 8.37 7.28 1x5rA6 LEU 64 HA -0.02 -0.04 0.39 -0.75 4.35 3.93 1x5rA6 LEU 64 HB2 -0.02 -0.10 0.01 -0.04 1.64 1.48 1x5rA6 LEU 64 HB3 -0.03 0.35 0.04 -0.04 1.64 1.96 1x5rA6 LEU 64 HG -0.02 -0.01 -0.09 -0.04 1.64 1.47 1x5rA6 LEU 64 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1x5rA6 LEU 64 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.73 1x5rA6 GLN 65 H -0.02 0.16 0.23 -0.55 8.47 8.29 1x5rA6 GLN 65 HA -0.05 0.07 0.50 -0.75 4.36 4.13 1x5rA6 GLN 65 HB2 -0.03 -0.08 0.09 -0.04 2.15 2.09 1x5rA6 GLN 65 HB3 -0.04 0.26 -0.18 -0.04 2.02 2.02 1x5rA6 GLN 65 HG2 -0.03 -0.09 0.03 -0.04 2.40 2.28 1x5rA6 GLN 65 HG3 -0.02 0.07 -0.14 -0.04 2.39 2.26 1x5rA6 GLN 65 HE21 -0.06 0.01 0.04 -0.04 6.97 6.92 1x5rA6 GLN 65 HE22 -0.06 -0.11 -0.00 -0.04 7.69 7.47 1x5rA6 VAL 66 H -0.03 0.11 0.09 -0.55 8.24 7.86 1x5rA6 VAL 66 HA 0.01 0.29 0.41 -0.75 4.13 4.08 1x5rA6 VAL 66 HB 0.01 -0.07 0.13 -0.04 2.12 2.15 1x5rA6 VAL 66 HG13 0.03 0.01 -0.05 -0.04 0.97 0.91 1x5rA6 VAL 66 HG23 0.02 0.05 0.01 -0.04 0.95 0.99 1x5rA6 GLY 67 H 0.02 0.14 0.10 -0.55 8.43 8.14 1x5rA6 GLY 67 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 1x5rA6 GLY 67 HA3 0.01 0.20 0.82 -0.51 4.01 4.53 1x5rA6 ASP 68 H 0.01 0.64 -0.11 -0.55 8.40 8.40 1x5rA6 ASP 68 HA 0.04 -0.01 0.40 -0.75 4.63 4.31 1x5rA6 ASP 68 HB2 0.01 -0.07 0.15 -0.04 2.71 2.75 1x5rA6 ASP 68 HB3 0.04 0.05 0.04 -0.04 2.70 2.78 1x5rA6 ARG 69 H 0.08 0.03 0.30 -0.55 8.46 8.31 1x5rA6 ARG 69 HA 0.03 0.29 0.68 -0.75 4.34 4.59 1x5rA6 ARG 69 HB2 0.06 -0.03 0.27 -0.04 1.90 2.16 1x5rA6 ARG 69 HB3 0.03 -0.09 0.08 -0.04 1.80 1.78 1x5rA6 ARG 69 HG2 0.02 -0.02 0.02 -0.04 1.67 1.66 1x5rA6 ARG 69 HG3 0.03 0.12 -0.07 -0.04 1.67 1.71 1x5rA6 ARG 69 HD2 0.04 -0.03 0.08 -0.04 3.22 3.27 1x5rA6 ARG 69 HD3 0.03 -0.01 0.03 -0.04 3.22 3.23 1x5rA6 VAL 70 H 0.02 0.30 0.04 -0.55 8.24 8.05 1x5rA6 VAL 70 HA 0.01 0.14 0.76 -0.75 4.13 4.28 1x5rA6 VAL 70 HB 0.01 0.04 0.08 -0.04 2.12 2.22 1x5rA6 VAL 70 HG13 0.00 -0.03 -0.20 -0.04 0.97 0.70 1x5rA6 VAL 70 HG23 0.01 0.06 -0.35 -0.04 0.95 0.63 1x5rA6 LEU 71 H -0.00 0.70 0.29 -0.55 8.37 8.80 1x5rA6 LEU 71 HA -0.00 0.00 0.48 -0.75 4.35 4.07 1x5rA6 LEU 71 HB2 -0.02 0.02 0.14 -0.04 1.64 1.73 1x5rA6 LEU 71 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.54 1x5rA6 LEU 71 HG -0.03 -0.01 -0.17 -0.04 1.64 1.38 1x5rA6 LEU 71 HD13 -0.05 0.02 -0.10 -0.04 0.93 0.76 1x5rA6 LEU 71 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1x5rA6 SER 72 H -0.01 0.18 0.13 -0.55 8.46 8.22 1x5rA6 SER 72 HA -0.00 0.20 0.94 -0.75 4.49 4.87 1x5rA6 SER 72 HB2 -0.01 -0.12 -0.74 -0.04 3.95 3.05 1x5rA6 SER 72 HB3 -0.01 -0.00 -0.49 -0.04 3.93 3.39 1x5rA6 ILE 73 H -0.00 0.90 0.24 -0.55 8.25 8.84 1x5rA6 ILE 73 HA -0.02 0.23 1.13 -0.75 4.18 4.76 1x5rA6 ILE 73 HB 0.01 0.03 0.15 -0.04 1.89 2.04 1x5rA6 ILE 73 HG12 -0.01 0.03 -0.06 -0.04 1.49 1.40 1x5rA6 ILE 73 HG13 0.00 -0.07 -0.52 -0.04 1.21 0.58 1x5rA6 ILE 73 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 1x5rA6 ILE 73 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 1x5rA6 ASN 74 H -0.03 0.73 0.17 -0.55 8.53 8.86 1x5rA6 ASN 74 HA -0.02 -0.03 0.35 -0.75 4.76 4.31 1x5rA6 ASN 74 HB2 -0.00 0.03 -0.42 -0.04 2.88 2.45 1x5rA6 ASN 74 HB3 0.00 0.04 0.18 -0.04 2.79 2.97 1x5rA6 ASN 74 HD21 0.02 0.02 -0.00 -0.04 7.03 7.02 1x5rA6 ASN 74 HD22 0.02 0.14 0.09 -0.04 7.74 7.95 1x5rA6 GLY 75 H -0.01 -0.07 -0.75 -0.55 8.43 7.05 1x5rA6 GLY 75 HA2 -0.01 -0.02 0.08 -0.51 4.01 3.55 1x5rA6 GLY 75 HA3 -0.01 0.26 0.71 -0.51 4.01 4.46 1x5rA6 ILE 76 H -0.00 0.25 -0.33 -0.55 8.25 7.61 1x5rA6 ILE 76 HA -0.00 0.18 0.90 -0.75 4.18 4.51 1x5rA6 ILE 76 HB 0.01 0.07 0.12 -0.04 1.89 2.05 1x5rA6 ILE 76 HG12 0.00 -0.06 -0.38 -0.04 1.49 1.01 1x5rA6 ILE 76 HG13 0.01 0.03 -0.06 -0.04 1.21 1.15 1x5rA6 ILE 76 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.82 1x5rA6 ILE 76 HD13 0.00 0.00 -0.09 -0.04 0.88 0.76 1x5rA6 ALA 77 H -0.00 0.20 0.11 -0.55 8.40 8.17 1x5rA6 ALA 77 HA -0.00 0.12 0.47 -0.75 4.34 4.17 1x5rA6 ALA 77 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 1x5rA6 THR 78 H 0.00 0.83 0.52 -0.55 8.28 9.09 1x5rA6 THR 78 HA 0.01 0.06 0.54 -0.75 4.39 4.24 1x5rA6 THR 78 HB 0.01 -0.08 0.15 -0.04 4.32 4.37 1x5rA6 THR 78 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.04 1x5rA6 GLU 79 H 0.00 0.03 -0.17 -0.55 8.60 7.91 1x5rA6 GLU 79 HA 0.01 0.29 0.71 -0.75 4.29 4.54 1x5rA6 GLU 79 HB2 0.00 -0.10 -0.00 -0.04 2.09 1.95 1x5rA6 GLU 79 HB3 0.00 0.12 0.10 -0.04 1.99 2.17 1x5rA6 GLU 79 HG2 0.01 0.04 -0.50 -0.04 2.34 1.85 1x5rA6 GLU 79 HG3 0.00 -0.06 -0.06 -0.04 2.34 2.17 1x5rA6 ASP 80 H 0.01 0.19 -0.47 -0.55 8.40 7.57 1x5rA6 ASP 80 HA 0.01 0.16 0.68 -0.75 4.63 4.72 1x5rA6 ASP 80 HB2 0.00 -0.09 0.07 -0.04 2.71 2.65 1x5rA6 ASP 80 HB3 0.00 0.04 0.10 -0.04 2.70 2.80 1x5rA6 GLY 81 H 0.01 0.35 -0.67 -0.55 8.43 7.57 1x5rA6 GLY 81 HA2 0.01 0.05 0.57 -0.51 4.01 4.13 1x5rA6 GLY 81 HA3 0.01 0.03 0.24 -0.51 4.01 3.79 1x5rA6 THR 82 H 0.02 0.08 0.16 -0.55 8.28 8.00 1x5rA6 THR 82 HA 0.03 0.32 0.69 -0.75 4.39 4.67 1x5rA6 THR 82 HB 0.04 0.35 0.36 -0.04 4.32 5.03 1x5rA6 THR 82 HG23 0.02 -0.04 -0.17 -0.04 1.22 0.99 1x5rA6 MET 83 H 0.04 0.43 0.26 -0.55 8.47 8.65 1x5rA6 MET 83 HA 0.03 0.08 0.38 -0.75 4.52 4.25 1x5rA6 MET 83 HB2 0.04 0.03 0.16 -0.04 2.15 2.34 1x5rA6 MET 83 HB3 0.04 0.04 0.05 -0.04 2.03 2.12 1x5rA6 MET 83 HG2 0.04 0.30 -0.07 -0.04 2.63 2.86 1x5rA6 MET 83 HG3 0.03 -0.07 0.00 -0.04 2.56 2.49 1x5rA6 MET 83 HE3 0.03 -0.00 -0.12 -0.04 2.10 1.98 1x5rA6 GLU 84 H 0.03 0.06 -0.58 -0.55 8.60 7.56 1x5rA6 GLU 84 HA 0.02 0.16 0.65 -0.75 4.29 4.37 1x5rA6 GLU 84 HB2 0.02 0.02 0.04 -0.04 2.09 2.12 1x5rA6 GLU 84 HB3 0.02 0.03 -0.07 -0.04 1.99 1.93 1x5rA6 GLU 84 HG2 0.01 0.05 -0.01 -0.04 2.34 2.35 1x5rA6 GLU 84 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.26 1x5rA6 GLU 85 H 0.02 0.32 -0.10 -0.55 8.60 8.30 1x5rA6 GLU 85 HA 0.02 0.05 0.39 -0.75 4.29 4.00 1x5rA6 GLU 85 HB2 0.02 0.10 0.08 -0.04 2.09 2.25 1x5rA6 GLU 85 HB3 0.02 0.10 -0.08 -0.04 1.99 1.99 1x5rA6 GLU 85 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 1x5rA6 GLU 85 HG3 0.02 -0.22 0.16 -0.04 2.34 2.26 1x5rA6 ALA 86 H 0.02 0.41 -0.20 -0.55 8.40 8.09 1x5rA6 ALA 86 HA 0.02 0.08 0.34 -0.75 4.34 4.03 1x5rA6 ALA 86 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 1x5rA6 ASN 87 H 0.03 0.29 -0.29 -0.55 8.53 8.02 1x5rA6 ASN 87 HA 0.05 0.04 0.37 -0.75 4.76 4.47 1x5rA6 ASN 87 HB2 0.03 0.05 0.22 -0.04 2.88 3.14 1x5rA6 ASN 87 HB3 0.04 -0.01 -0.03 -0.04 2.79 2.74 1x5rA6 ASN 87 HD21 0.03 0.61 0.23 -0.04 7.03 7.86 1x5rA6 ASN 87 HD22 0.04 -0.04 0.05 -0.04 7.74 7.74 1x5rA6 GLN 88 H 0.03 0.98 -0.01 -0.55 8.47 8.92 1x5rA6 GLN 88 HA 0.03 -0.04 0.34 -0.75 4.36 3.93 1x5rA6 GLN 88 HB2 0.02 -0.01 0.11 -0.04 2.15 2.23 1x5rA6 GLN 88 HB3 0.02 0.06 0.15 -0.04 2.02 2.21 1x5rA6 GLN 88 HG2 0.02 -0.01 -0.05 -0.04 2.40 2.32 1x5rA6 GLN 88 HG3 0.02 -0.05 -0.01 -0.04 2.39 2.31 1x5rA6 GLN 88 HE21 0.02 -0.05 0.09 -0.04 6.97 6.98 1x5rA6 GLN 88 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 1x5rA6 LEU 89 H 0.04 0.40 -0.71 -0.55 8.37 7.56 1x5rA6 LEU 89 HA 0.04 -0.01 0.45 -0.75 4.35 4.07 1x5rA6 LEU 89 HB2 0.03 0.26 0.20 -0.04 1.64 2.09 1x5rA6 LEU 89 HB3 0.03 -0.06 -0.02 -0.04 1.64 1.55 1x5rA6 LEU 89 HG 0.02 0.10 0.02 -0.04 1.64 1.74 1x5rA6 LEU 89 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1x5rA6 LEU 89 HD23 0.02 -0.03 0.01 -0.04 0.89 0.85 1x5rA6 LEU 90 H 0.07 0.44 0.01 -0.55 8.37 8.35 1x5rA6 LEU 90 HA 0.21 -0.02 0.30 -0.75 4.35 4.09 1x5rA6 LEU 90 HB2 0.11 0.13 0.19 -0.04 1.64 2.03 1x5rA6 LEU 90 HB3 0.26 -0.06 -0.06 -0.04 1.64 1.73 1x5rA6 LEU 90 HG 0.09 -0.02 -0.07 -0.04 1.64 1.59 1x5rA6 LEU 90 HD13 0.10 -0.02 -0.12 -0.04 0.93 0.85 1x5rA6 LEU 90 HD23 0.03 0.05 -0.04 -0.04 0.89 0.89 1x5rA6 ARG 91 H 0.07 0.47 -0.43 -0.55 8.46 8.03 1x5rA6 ARG 91 HA 0.02 0.02 0.32 -0.75 4.34 3.95 1x5rA6 ARG 91 HB2 0.03 0.05 0.13 -0.04 1.90 2.06 1x5rA6 ARG 91 HB3 0.02 -0.01 0.12 -0.04 1.80 1.89 1x5rA6 ARG 91 HG2 -0.00 0.02 0.02 -0.04 1.67 1.67 1x5rA6 ARG 91 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.59 1x5rA6 ARG 91 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 1x5rA6 ARG 91 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 1x5rA6 ASP 92 H 0.04 0.49 0.08 -0.55 8.40 8.46 1x5rA6 ASP 92 HA 0.02 -0.00 0.38 -0.75 4.63 4.27 1x5rA6 ASP 92 HB2 0.03 0.03 0.18 -0.04 2.71 2.90 1x5rA6 ASP 92 HB3 0.04 0.08 0.12 -0.04 2.70 2.91 1x5rA6 ALA 93 H 0.10 0.71 -0.23 -0.55 8.40 8.44 1x5rA6 ALA 93 HA 0.11 0.00 0.41 -0.75 4.34 4.10 1x5rA6 ALA 93 HB3 0.21 0.04 0.08 -0.04 1.41 1.69 1x5rA6 ALA 94 H 0.10 0.56 -0.49 -0.55 8.40 8.02 1x5rA6 ALA 94 HA -0.41 -0.00 0.33 -0.75 4.34 3.51 1x5rA6 ALA 94 HB3 -0.30 0.01 0.09 -0.04 1.41 1.17 1x5rA6 LEU 95 H 0.02 0.48 -0.10 -0.55 8.37 8.22 1x5rA6 LEU 95 HA 0.05 -0.02 0.51 -0.75 4.35 4.14 1x5rA6 LEU 95 HB2 -0.01 0.17 0.17 -0.04 1.64 1.93 1x5rA6 LEU 95 HB3 -0.02 -0.08 0.15 -0.04 1.64 1.65 1x5rA6 LEU 95 HG 0.00 0.12 0.04 -0.04 1.64 1.75 1x5rA6 LEU 95 HD13 0.00 -0.03 0.01 -0.04 0.93 0.87 1x5rA6 LEU 95 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 1x5rA6 ALA 96 H 0.04 0.31 -0.63 -0.55 8.40 7.56 1x5rA6 ALA 96 HA -0.20 0.08 0.72 -0.75 4.34 4.18 1x5rA6 ALA 96 HB3 0.02 -0.00 0.14 -0.04 1.41 1.52 1x5rA6 HIS 97 H 0.16 0.30 -0.29 -0.55 8.41 8.04 1x5rA6 HIS 97 HA 0.04 0.39 0.46 -0.75 4.63 4.77 1x5rA6 HIS 97 HB2 0.04 0.18 0.23 -0.04 3.26 3.67 1x5rA6 HIS 97 HB3 0.04 -0.13 0.16 -0.04 3.20 3.23 1x5rA6 HIS 97 HD2 0.01 -0.05 -0.04 -0.04 6.97 6.84 1x5rA6 HIS 97 HE1 -0.01 -0.08 0.04 -0.04 7.75 7.65 1x5rA6 LYS 98 H 0.23 0.32 -0.27 -0.55 8.42 8.14 1x5rA6 LYS 98 HA 0.18 0.26 0.80 -0.75 4.32 4.80 1x5rA6 LYS 98 HB2 0.10 0.08 -0.30 -0.04 1.87 1.71 1x5rA6 LYS 98 HB3 0.06 -0.05 -0.09 -0.04 1.79 1.67 1x5rA6 LYS 98 HG2 0.01 -0.04 0.03 -0.04 1.46 1.41 1x5rA6 LYS 98 HG3 0.04 0.02 0.01 -0.04 1.46 1.50 1x5rA6 LYS 98 HD2 0.02 -0.03 -0.07 -0.04 1.69 1.57 1x5rA6 LYS 98 HD3 0.03 0.01 -0.07 -0.04 1.68 1.61 1x5rA6 LYS 98 HE2 -0.00 -0.01 -0.23 -0.04 2.99 2.70 1x5rA6 LYS 98 HE3 -0.00 -0.05 -0.11 -0.04 2.99 2.79 1x5rA6 VAL 99 H -0.12 0.52 0.30 -0.55 8.24 8.39 1x5rA6 VAL 99 HA -0.06 0.10 0.69 -0.75 4.13 4.11 1x5rA6 VAL 99 HB -0.24 0.13 -0.34 -0.04 2.12 1.64 1x5rA6 VAL 99 HG13 -1.59 0.02 -0.16 -0.04 0.97 -0.80 1x5rA6 VAL 99 HG23 -0.14 -0.00 -0.06 -0.04 0.95 0.71 1x5rA6 VAL 100 H -0.08 0.17 0.20 -0.55 8.24 7.98 1x5rA6 VAL 100 HA -0.09 0.38 1.03 -0.75 4.13 4.70 1x5rA6 VAL 100 HB -0.03 -0.10 0.05 -0.04 2.12 1.99 1x5rA6 VAL 100 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 1x5rA6 VAL 100 HG23 -0.03 0.06 -0.25 -0.04 0.95 0.68 1x5rA6 LEU 101 H -0.05 0.35 0.29 -0.55 8.37 8.40 1x5rA6 LEU 101 HA -0.04 0.18 1.03 -0.75 4.35 4.77 1x5rA6 LEU 101 HB2 -0.04 -0.02 0.03 -0.04 1.64 1.58 1x5rA6 LEU 101 HB3 -0.03 0.05 0.09 -0.04 1.64 1.70 1x5rA6 LEU 101 HG -0.13 -0.02 -0.46 -0.04 1.64 0.99 1x5rA6 LEU 101 HD13 -0.09 0.01 -0.14 -0.04 0.93 0.67 1x5rA6 LEU 101 HD23 -0.08 0.01 -0.11 -0.04 0.89 0.67 1x5rA6 GLU 102 H -0.02 0.45 0.24 -0.55 8.60 8.73 1x5rA6 GLU 102 HA -0.02 0.40 1.12 -0.75 4.29 5.04 1x5rA6 GLU 102 HB2 -0.03 0.01 -0.15 -0.04 2.09 1.89 1x5rA6 GLU 102 HB3 -0.02 -0.24 0.15 -0.04 1.99 1.83 1x5rA6 GLU 102 HG2 -0.05 -0.06 -0.11 -0.04 2.34 2.08 1x5rA6 GLU 102 HG3 -0.06 0.17 -0.09 -0.04 2.34 2.31 1x5rA6 VAL 103 H 0.01 0.42 0.28 -0.55 8.24 8.40 1x5rA6 VAL 103 HA 0.03 0.17 0.66 -0.75 4.13 4.23 1x5rA6 VAL 103 HB 0.24 -0.07 -0.00 -0.04 2.12 2.25 1x5rA6 VAL 103 HG13 0.15 -0.04 0.13 -0.04 0.97 1.16 1x5rA6 VAL 103 HG23 0.07 0.00 -0.05 -0.04 0.95 0.92 1x5rA6 GLU 104 H 0.05 0.17 0.17 -0.55 8.60 8.45 1x5rA6 GLU 104 HA -0.25 0.39 1.12 -0.75 4.29 4.80 1x5rA6 GLU 104 HB2 -0.04 -0.05 -0.03 -0.04 2.09 1.93 1x5rA6 GLU 104 HB3 -0.00 -0.01 0.10 -0.04 1.99 2.04 1x5rA6 GLU 104 HG2 -0.08 -0.01 0.09 -0.04 2.34 2.31 1x5rA6 GLU 104 HG3 -0.08 0.05 0.07 -0.04 2.34 2.34 1x5rA6 PHE 105 H -0.38 0.44 0.21 -0.55 8.34 8.06 1x5rA6 PHE 105 HA 0.01 0.08 0.41 -0.75 4.62 4.36 1x5rA6 PHE 105 HB2 0.00 0.04 0.03 -0.04 3.15 3.18 1x5rA6 PHE 105 HB3 0.00 0.20 -0.12 -0.04 3.06 3.11 1x5rA6 PHE 105 HD2 0.00 -0.00 -0.68 -0.04 7.28 6.56 1x5rA6 PHE 105 HE2 -0.01 -0.00 -0.19 -0.04 7.38 7.14 1x5rA6 PHE 105 HZ -0.01 0.04 -0.21 -0.04 7.32 7.09 1x5rA6 ASP 106 H 0.24 0.23 0.11 -0.55 8.40 8.44 1x5rA6 ASP 106 HA 0.13 0.12 0.97 -0.75 4.63 5.10 1x5rA6 ASP 106 HB2 0.10 0.02 0.15 -0.04 2.71 2.93 1x5rA6 ASP 106 HB3 0.09 0.09 -0.04 -0.04 2.70 2.79 1x5rA6 SER 107 H 0.19 0.14 0.06 -0.55 8.46 8.31 1x5rA6 SER 107 HA 0.12 0.13 0.48 -0.75 4.49 4.46 1x5rA6 SER 107 HB2 0.33 -0.05 0.03 -0.04 3.95 4.22 1x5rA6 SER 107 HB3 0.13 -0.02 0.16 -0.04 3.93 4.16 1x5rA6 GLY 108 H 0.03 0.32 0.17 -0.55 8.43 8.41 1x5rA6 GLY 108 HA2 0.03 0.12 0.54 -0.51 4.01 4.19 1x5rA6 GLY 108 HA3 0.02 0.03 0.18 -0.51 4.01 3.73 1x5rA6 PRO 109 HA 0.00 0.13 0.52 -0.51 4.44 4.59 1x5rA6 PRO 109 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 1x5rA6 PRO 109 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1x5rA6 PRO 109 HG2 0.01 0.04 0.11 -0.04 2.03 2.14 1x5rA6 PRO 109 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 1x5rA6 PRO 109 HD2 0.01 0.16 0.15 -0.04 3.68 3.95 1x5rA6 PRO 109 HD3 0.01 0.14 0.18 -0.04 3.65 3.95 1x5rA6 SER 110 H 0.00 0.25 0.00 -0.55 8.46 8.17 1x5rA6 SER 110 HA -0.01 0.17 0.81 -0.75 4.49 4.71 1x5rA6 SER 110 HB2 -0.00 0.01 0.03 -0.04 3.95 3.94 1x5rA6 SER 110 HB3 -0.01 -0.01 0.01 -0.04 3.93 3.89 1x5rA6 SER 111 H -0.01 0.14 0.03 -0.55 8.46 8.07 1x5rA6 SER 111 HA -0.02 -0.02 0.35 -0.75 4.49 4.05 1x5rA6 SER 111 HB2 -0.00 0.16 -0.05 -0.04 3.95 4.02 1x5rA6 SER 111 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 1x5rA6 GLY 112 H -0.03 0.07 -0.08 -0.55 8.43 7.84 1x5rA6 GLY 112 HA2 -0.01 0.12 0.23 -0.51 4.01 3.85 1x5rA6 GLY 112 HA3 -0.00 0.09 0.15 -0.51 4.01 3.74