============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 16 1.000 -4.856 3.349 8.461 -99.200 -91.000 PHE 22 1.000 0.312 -14.208 14.793 -99.200 -91.000 PHE 33 1.000 -3.791 -4.624 0.074 -99.200 -91.000 TYR 36 0.840 -8.772 -8.063 -2.407 -99.200 -91.000 PHE 56 1.000 0.934 0.171 12.221 -99.200 -91.000 PHE 58 1.000 0.796 2.642 5.785 -99.200 -91.000 PHE 61 1.000 -2.903 -1.371 -5.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5sA5 GLY 1 HA2 0.03 -0.03 0.10 -0.51 4.01 3.60 1x5sA5 GLY 1 HA3 0.02 -0.04 0.14 -0.51 4.01 3.62 1x5sA5 SER 2 H 0.02 0.10 0.04 -0.55 8.46 8.07 1x5sA5 SER 2 HA 0.04 0.08 0.67 -0.75 4.49 4.53 1x5sA5 SER 2 HB2 0.02 -0.01 0.07 -0.04 3.95 3.99 1x5sA5 SER 2 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 1x5sA5 SER 3 H 0.07 0.17 0.17 -0.55 8.46 8.32 1x5sA5 SER 3 HA 0.04 0.11 0.45 -0.75 4.49 4.34 1x5sA5 SER 3 HB2 0.09 -0.03 0.14 -0.04 3.95 4.12 1x5sA5 SER 3 HB3 0.10 -0.01 -0.04 -0.04 3.93 3.94 1x5sA5 GLY 4 H 0.03 0.04 0.06 -0.55 8.43 8.01 1x5sA5 GLY 4 HA2 0.01 0.01 0.24 -0.51 4.01 3.77 1x5sA5 GLY 4 HA3 0.01 0.21 0.74 -0.51 4.01 4.46 1x5sA5 SER 5 H 0.01 0.26 0.12 -0.55 8.46 8.30 1x5sA5 SER 5 HA 0.01 0.08 0.74 -0.75 4.49 4.58 1x5sA5 SER 5 HB2 0.01 0.05 -0.21 -0.04 3.95 3.75 1x5sA5 SER 5 HB3 0.00 0.02 0.03 -0.04 3.93 3.94 1x5sA5 SER 6 H 0.01 0.09 0.13 -0.55 8.46 8.14 1x5sA5 SER 6 HA 0.00 0.21 0.88 -0.75 4.49 4.83 1x5sA5 SER 6 HB2 0.00 0.02 0.05 -0.04 3.95 3.98 1x5sA5 SER 6 HB3 0.01 -0.00 -0.01 -0.04 3.93 3.88 1x5sA5 GLY 7 H 0.01 -0.07 0.10 -0.55 8.43 7.92 1x5sA5 GLY 7 HA2 0.00 -0.00 0.27 -0.51 4.01 3.77 1x5sA5 GLY 7 HA3 0.00 0.29 0.87 -0.51 4.01 4.66 1x5sA5 MET 8 H 0.00 0.12 0.11 -0.55 8.47 8.15 1x5sA5 MET 8 HA 0.00 -0.02 0.39 -0.75 4.52 4.13 1x5sA5 MET 8 HB2 0.00 0.00 0.14 -0.04 2.15 2.26 1x5sA5 MET 8 HB3 0.00 0.02 0.14 -0.04 2.03 2.15 1x5sA5 MET 8 HG2 0.00 -0.00 -0.20 -0.04 2.63 2.38 1x5sA5 MET 8 HG3 -0.00 -0.01 -0.02 -0.04 2.56 2.49 1x5sA5 MET 8 HE3 0.00 -0.00 -0.05 -0.04 2.10 2.01 1x5sA5 ALA 9 H 0.00 0.15 0.25 -0.55 8.40 8.25 1x5sA5 ALA 9 HA 0.00 0.11 0.70 -0.75 4.34 4.40 1x5sA5 ALA 9 HB3 0.00 0.05 -0.08 -0.04 1.41 1.34 1x5sA5 SER 10 H 0.00 0.18 0.09 -0.55 8.46 8.19 1x5sA5 SER 10 HA 0.00 0.01 0.59 -0.75 4.49 4.33 1x5sA5 SER 10 HB2 0.00 0.00 0.18 -0.04 3.95 4.09 1x5sA5 SER 10 HB3 0.01 0.10 0.03 -0.04 3.93 4.03 1x5sA5 ASP 11 H 0.00 0.10 0.19 -0.55 8.40 8.14 1x5sA5 ASP 11 HA 0.01 0.13 0.40 -0.75 4.63 4.42 1x5sA5 ASP 11 HB2 0.02 -0.17 0.12 -0.04 2.71 2.63 1x5sA5 ASP 11 HB3 0.00 0.08 0.09 -0.04 2.70 2.84 1x5sA5 GLU 12 H 0.02 0.04 0.12 -0.55 8.60 8.23 1x5sA5 GLU 12 HA 0.02 0.27 0.86 -0.75 4.29 4.68 1x5sA5 GLU 12 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 1x5sA5 GLU 12 HB3 0.01 0.08 0.02 -0.04 1.99 2.06 1x5sA5 GLU 12 HG2 0.02 -0.05 0.10 -0.04 2.34 2.37 1x5sA5 GLU 12 HG3 0.02 -0.24 0.02 -0.04 2.34 2.10 1x5sA5 GLY 13 H 0.03 -0.00 0.07 -0.55 8.43 7.99 1x5sA5 GLY 13 HA2 0.06 0.04 0.31 -0.51 4.01 3.90 1x5sA5 GLY 13 HA3 0.08 0.26 0.74 -0.51 4.01 4.57 1x5sA5 LYS 14 H 0.06 0.11 0.05 -0.55 8.42 8.08 1x5sA5 LYS 14 HA 0.14 0.17 0.55 -0.75 4.32 4.42 1x5sA5 LYS 14 HB2 0.04 -0.00 0.01 -0.04 1.87 1.87 1x5sA5 LYS 14 HB3 0.04 0.09 0.16 -0.04 1.79 2.03 1x5sA5 LYS 14 HG2 0.25 0.09 -0.31 -0.04 1.46 1.45 1x5sA5 LYS 14 HG3 0.10 -0.05 -0.11 -0.04 1.46 1.36 1x5sA5 LYS 14 HD2 -0.10 0.07 -0.02 -0.04 1.69 1.59 1x5sA5 LYS 14 HD3 -0.47 0.02 -0.12 -0.04 1.68 1.06 1x5sA5 LYS 14 HE2 -0.24 -0.01 -0.08 -0.04 2.99 2.62 1x5sA5 LYS 14 HE3 -0.12 -0.01 -0.04 -0.04 2.99 2.78 1x5sA5 LEU 15 H 0.18 0.16 0.25 -0.55 8.37 8.42 1x5sA5 LEU 15 HA 0.15 0.10 1.00 -0.75 4.35 4.85 1x5sA5 LEU 15 HB2 0.12 -0.10 0.15 -0.04 1.64 1.77 1x5sA5 LEU 15 HB3 0.10 0.05 0.01 -0.04 1.64 1.76 1x5sA5 LEU 15 HG 0.01 0.09 -0.10 -0.04 1.64 1.60 1x5sA5 LEU 15 HD13 0.00 0.07 -0.02 -0.04 0.93 0.94 1x5sA5 LEU 15 HD23 -0.01 0.00 -0.21 -0.04 0.89 0.63 1x5sA5 PHE 16 H 0.25 0.65 0.20 -0.55 8.34 8.90 1x5sA5 PHE 16 HA 0.01 0.16 0.91 -0.75 4.62 4.96 1x5sA5 PHE 16 HB2 0.28 -0.05 0.01 -0.04 3.15 3.35 1x5sA5 PHE 16 HB3 0.09 0.09 0.05 -0.04 3.06 3.25 1x5sA5 PHE 16 HD2 -0.06 0.00 -0.05 -0.04 7.28 7.13 1x5sA5 PHE 16 HE2 -0.12 0.00 -0.12 -0.04 7.38 7.11 1x5sA5 PHE 16 HZ -0.09 0.10 -0.10 -0.04 7.32 7.19 1x5sA5 VAL 17 H -0.46 0.54 0.40 -0.55 8.24 8.17 1x5sA5 VAL 17 HA -0.44 0.40 1.12 -0.75 4.13 4.46 1x5sA5 VAL 17 HB -0.17 -0.11 0.07 -0.04 2.12 1.87 1x5sA5 VAL 17 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.83 1x5sA5 VAL 17 HG23 0.05 -0.04 -0.23 -0.04 0.95 0.70 1x5sA5 GLY 18 H -0.37 0.38 0.32 -0.55 8.43 8.21 1x5sA5 GLY 18 HA2 -0.01 0.11 1.03 -0.51 4.01 4.63 1x5sA5 GLY 18 HA3 -0.18 0.13 0.34 -0.51 4.01 3.78 1x5sA5 GLY 19 H 0.08 0.39 0.26 -0.55 8.43 8.62 1x5sA5 GLY 19 HA2 0.04 0.06 0.35 -0.51 4.01 3.95 1x5sA5 GLY 19 HA3 -0.01 0.15 0.90 -0.51 4.01 4.54 1x5sA5 LEU 20 H 0.01 0.06 0.01 -0.55 8.37 7.91 1x5sA5 LEU 20 HA -0.02 -0.09 0.30 -0.75 4.35 3.79 1x5sA5 LEU 20 HB2 -0.01 0.05 -0.28 -0.04 1.64 1.36 1x5sA5 LEU 20 HB3 -0.02 -0.01 -0.12 -0.04 1.64 1.45 1x5sA5 LEU 20 HG -0.02 -0.02 -0.14 -0.04 1.64 1.41 1x5sA5 LEU 20 HD13 -0.04 -0.02 -0.31 -0.04 0.93 0.52 1x5sA5 LEU 20 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 1x5sA5 SER 21 H -0.05 0.00 0.15 -0.55 8.46 8.02 1x5sA5 SER 21 HA -0.03 0.16 0.41 -0.75 4.49 4.27 1x5sA5 SER 21 HB2 -0.13 0.15 0.15 -0.04 3.95 4.07 1x5sA5 SER 21 HB3 -0.22 -0.15 0.05 -0.04 3.93 3.57 1x5sA5 PHE 22 H -0.10 0.13 0.18 -0.55 8.34 8.00 1x5sA5 PHE 22 HA -0.01 0.19 0.41 -0.75 4.62 4.45 1x5sA5 PHE 22 HB2 -0.01 0.02 0.02 -0.04 3.15 3.15 1x5sA5 PHE 22 HB3 -0.00 0.05 0.13 -0.04 3.06 3.20 1x5sA5 PHE 22 HD2 -0.00 0.05 -0.08 -0.04 7.28 7.21 1x5sA5 PHE 22 HE2 0.00 0.04 0.02 -0.04 7.38 7.39 1x5sA5 PHE 22 HZ 0.00 0.03 0.02 -0.04 7.32 7.33 1x5sA5 ASP 23 H -1.24 0.02 -0.09 -0.55 8.40 6.55 1x5sA5 ASP 23 HA 0.01 0.12 0.36 -0.75 4.63 4.37 1x5sA5 ASP 23 HB2 -0.14 0.00 -0.04 -0.04 2.71 2.49 1x5sA5 ASP 23 HB3 -0.25 0.03 0.05 -0.04 2.70 2.49 1x5sA5 THR 24 H -0.21 -0.04 -0.60 -0.55 8.28 6.88 1x5sA5 THR 24 HA -0.06 -0.10 0.30 -0.75 4.39 3.78 1x5sA5 THR 24 HB -0.06 0.30 -0.09 -0.04 4.32 4.43 1x5sA5 THR 24 HG23 -0.01 -0.04 -0.17 -0.04 1.22 0.95 1x5sA5 ASN 25 H -0.02 -0.02 0.22 -0.55 8.53 8.16 1x5sA5 ASN 25 HA -0.02 0.33 0.83 -0.75 4.76 5.14 1x5sA5 ASN 25 HB2 -0.01 0.29 -0.06 -0.04 2.88 3.06 1x5sA5 ASN 25 HB3 -0.01 -0.18 0.07 -0.04 2.79 2.64 1x5sA5 ASN 25 HD21 -0.01 -0.18 0.05 -0.04 7.03 6.85 1x5sA5 ASN 25 HD22 -0.01 0.12 0.09 -0.04 7.74 7.90 1x5sA5 GLU 26 H -0.01 0.29 0.13 -0.55 8.60 8.46 1x5sA5 GLU 26 HA -0.02 0.03 0.26 -0.75 4.29 3.81 1x5sA5 GLU 26 HB2 -0.01 0.02 0.14 -0.04 2.09 2.21 1x5sA5 GLU 26 HB3 -0.01 0.06 -0.05 -0.04 1.99 1.94 1x5sA5 GLU 26 HG2 -0.01 -0.07 -0.09 -0.04 2.34 2.13 1x5sA5 GLU 26 HG3 -0.01 0.03 0.08 -0.04 2.34 2.39 1x5sA5 GLN 27 H -0.01 0.09 -0.30 -0.55 8.47 7.71 1x5sA5 GLN 27 HA -0.00 0.10 0.37 -0.75 4.36 4.08 1x5sA5 GLN 27 HB2 -0.00 0.03 0.07 -0.04 2.15 2.20 1x5sA5 GLN 27 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 1x5sA5 GLN 27 HG2 0.00 0.02 -0.13 -0.04 2.40 2.26 1x5sA5 GLN 27 HG3 0.00 0.01 0.01 -0.04 2.39 2.37 1x5sA5 GLN 27 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 1x5sA5 GLN 27 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.66 1x5sA5 SER 28 H -0.00 0.04 -0.14 -0.55 8.46 7.81 1x5sA5 SER 28 HA 0.01 0.08 0.32 -0.75 4.49 4.15 1x5sA5 SER 28 HB2 -0.00 -0.01 0.20 -0.04 3.95 4.10 1x5sA5 SER 28 HB3 0.00 0.06 -0.02 -0.04 3.93 3.92 1x5sA5 LEU 29 H 0.02 0.47 -0.14 -0.55 8.37 8.17 1x5sA5 LEU 29 HA 0.18 -0.01 0.26 -0.75 4.35 4.03 1x5sA5 LEU 29 HB2 -0.02 0.12 -0.03 -0.04 1.64 1.67 1x5sA5 LEU 29 HB3 -0.08 -0.02 -0.14 -0.04 1.64 1.36 1x5sA5 LEU 29 HG 0.02 -0.01 -0.15 -0.04 1.64 1.46 1x5sA5 LEU 29 HD13 -0.06 -0.00 -0.26 -0.04 0.93 0.57 1x5sA5 LEU 29 HD23 0.13 -0.00 -0.13 -0.04 0.89 0.85 1x5sA5 GLU 30 H 0.02 0.43 -0.41 -0.55 8.60 8.09 1x5sA5 GLU 30 HA 0.04 -0.05 0.33 -0.75 4.29 3.85 1x5sA5 GLU 30 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.06 1x5sA5 GLU 30 HB3 0.01 0.21 0.17 -0.04 1.99 2.33 1x5sA5 GLU 30 HG2 0.01 0.04 -0.23 -0.04 2.34 2.12 1x5sA5 GLU 30 HG3 -0.01 -0.07 -0.04 -0.04 2.34 2.18 1x5sA5 GLN 31 H 0.05 0.60 -0.04 -0.55 8.47 8.54 1x5sA5 GLN 31 HA 0.04 0.01 0.37 -0.75 4.36 4.03 1x5sA5 GLN 31 HB2 0.04 0.08 0.12 -0.04 2.15 2.34 1x5sA5 GLN 31 HB3 0.03 -0.04 0.04 -0.04 2.02 2.01 1x5sA5 GLN 31 HG2 0.01 -0.03 -0.00 -0.04 2.40 2.35 1x5sA5 GLN 31 HG3 0.02 0.14 0.02 -0.04 2.39 2.53 1x5sA5 GLN 31 HE21 0.01 0.03 -0.03 -0.04 6.97 6.93 1x5sA5 GLN 31 HE22 0.00 -0.03 -0.06 -0.04 7.69 7.56 1x5sA5 VAL 32 H 0.13 0.40 -0.46 -0.55 8.24 7.76 1x5sA5 VAL 32 HA 0.11 0.12 0.61 -0.75 4.13 4.21 1x5sA5 VAL 32 HB 0.22 -0.01 0.15 -0.04 2.12 2.44 1x5sA5 VAL 32 HG13 0.13 -0.00 -0.17 -0.04 0.97 0.88 1x5sA5 VAL 32 HG23 0.07 0.02 -0.14 -0.04 0.95 0.86 1x5sA5 PHE 33 H 0.47 0.51 0.15 -0.55 8.34 8.92 1x5sA5 PHE 33 HA 0.23 0.01 0.27 -0.75 4.62 4.38 1x5sA5 PHE 33 HB2 0.07 0.10 0.02 -0.04 3.15 3.30 1x5sA5 PHE 33 HB3 0.19 -0.01 -0.16 -0.04 3.06 3.03 1x5sA5 PHE 33 HD2 0.18 0.08 -0.01 -0.04 7.28 7.49 1x5sA5 PHE 33 HE2 -0.04 -0.02 -0.09 -0.04 7.38 7.19 1x5sA5 PHE 33 HZ -0.08 0.00 -0.12 -0.04 7.32 7.08 1x5sA5 SER 34 H 0.22 0.40 -0.56 -0.55 8.46 7.97 1x5sA5 SER 34 HA 0.10 0.04 0.30 -0.75 4.49 4.17 1x5sA5 SER 34 HB2 0.05 -0.03 0.09 -0.04 3.95 4.02 1x5sA5 SER 34 HB3 0.07 0.07 0.02 -0.04 3.93 4.04 1x5sA5 LYS 35 H 0.10 0.48 -0.23 -0.55 8.42 8.21 1x5sA5 LYS 35 HA -0.02 -0.01 0.37 -0.75 4.32 3.90 1x5sA5 LYS 35 HB2 -0.18 0.05 0.06 -0.04 1.87 1.76 1x5sA5 LYS 35 HB3 -0.16 -0.08 0.07 -0.04 1.79 1.58 1x5sA5 LYS 35 HG2 0.02 0.14 0.19 -0.04 1.46 1.77 1x5sA5 LYS 35 HG3 -0.03 -0.09 0.14 -0.04 1.46 1.44 1x5sA5 LYS 35 HD2 -0.05 -0.06 0.04 -0.04 1.69 1.58 1x5sA5 LYS 35 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.64 1x5sA5 LYS 35 HE2 -0.01 -0.07 0.02 -0.04 2.99 2.89 1x5sA5 LYS 35 HE3 0.00 0.05 0.06 -0.04 2.99 3.06 1x5sA5 TYR 36 H 0.27 0.31 -0.51 -0.55 8.29 7.81 1x5sA5 TYR 36 HA 0.01 0.05 0.57 -0.75 4.56 4.43 1x5sA5 TYR 36 HB2 0.05 0.14 0.12 -0.04 3.06 3.33 1x5sA5 TYR 36 HB3 0.00 -0.10 0.03 -0.04 2.98 2.87 1x5sA5 TYR 36 HD2 -0.08 0.06 -0.11 -0.04 7.15 6.97 1x5sA5 TYR 36 HE2 -0.12 -0.01 -0.24 -0.04 6.85 6.44 1x5sA5 GLY 37 H 0.27 0.52 -0.02 -0.55 8.43 8.64 1x5sA5 GLY 37 HA2 0.14 0.09 0.40 -0.51 4.01 4.13 1x5sA5 GLY 37 HA3 0.31 -0.12 0.30 -0.51 4.01 3.99 1x5sA5 GLN 38 H 0.22 0.05 0.11 -0.55 8.47 8.30 1x5sA5 GLN 38 HA -0.02 0.23 0.90 -0.75 4.36 4.72 1x5sA5 GLN 38 HB2 0.06 -0.10 0.13 -0.04 2.15 2.19 1x5sA5 GLN 38 HB3 -0.03 0.03 -0.02 -0.04 2.02 1.96 1x5sA5 GLN 38 HG2 0.00 0.06 0.03 -0.04 2.40 2.46 1x5sA5 GLN 38 HG3 0.04 0.03 -0.11 -0.04 2.39 2.31 1x5sA5 GLN 38 HE21 0.02 0.05 -0.02 -0.04 6.97 6.98 1x5sA5 GLN 38 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.65 1x5sA5 ILE 39 H -0.14 0.22 0.17 -0.55 8.25 7.94 1x5sA5 ILE 39 HA -0.79 0.20 0.89 -0.75 4.18 3.72 1x5sA5 ILE 39 HB -0.14 0.04 -0.01 -0.04 1.89 1.74 1x5sA5 ILE 39 HG12 -0.41 0.04 -0.28 -0.04 1.49 0.80 1x5sA5 ILE 39 HG13 -0.12 0.07 -0.42 -0.04 1.21 0.70 1x5sA5 ILE 39 HG23 -0.19 0.00 -0.14 -0.04 0.93 0.56 1x5sA5 ILE 39 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.74 1x5sA5 SER 40 H -0.25 0.37 0.30 -0.55 8.46 8.33 1x5sA5 SER 40 HA -0.08 0.21 0.96 -0.75 4.49 4.83 1x5sA5 SER 40 HB2 -0.03 0.02 0.01 -0.04 3.95 3.91 1x5sA5 SER 40 HB3 -0.07 -0.26 -0.10 -0.04 3.93 3.46 1x5sA5 GLU 41 H -0.10 0.27 0.32 -0.55 8.60 8.55 1x5sA5 GLU 41 HA -0.04 0.13 0.54 -0.75 4.29 4.16 1x5sA5 GLU 41 HB2 -0.02 0.15 -0.24 -0.04 2.09 1.94 1x5sA5 GLU 41 HB3 -0.01 -0.09 -0.05 -0.04 1.99 1.80 1x5sA5 GLU 41 HG2 -0.01 0.07 -0.01 -0.04 2.34 2.35 1x5sA5 GLU 41 HG3 -0.02 0.01 0.18 -0.04 2.34 2.47 1x5sA5 VAL 42 H -0.02 0.25 0.22 -0.55 8.24 8.13 1x5sA5 VAL 42 HA -0.03 0.27 1.19 -0.75 4.13 4.81 1x5sA5 VAL 42 HB -0.03 -0.03 0.03 -0.04 2.12 2.05 1x5sA5 VAL 42 HG13 -0.08 0.01 -0.06 -0.04 0.97 0.80 1x5sA5 VAL 42 HG23 -0.07 0.03 -0.18 -0.04 0.95 0.69 1x5sA5 VAL 43 H 0.07 0.64 0.35 -0.55 8.24 8.75 1x5sA5 VAL 43 HA 0.05 0.14 0.89 -0.75 4.13 4.46 1x5sA5 VAL 43 HB 0.18 -0.02 0.14 -0.04 2.12 2.38 1x5sA5 VAL 43 HG13 0.08 0.01 -0.13 -0.04 0.97 0.89 1x5sA5 VAL 43 HG23 0.02 0.03 -0.33 -0.04 0.95 0.63 1x5sA5 VAL 44 H 0.04 0.23 0.13 -0.55 8.24 8.10 1x5sA5 VAL 44 HA 0.04 0.19 1.22 -0.75 4.13 4.83 1x5sA5 VAL 44 HB -0.02 -0.03 0.15 -0.04 2.12 2.18 1x5sA5 VAL 44 HG13 -0.10 0.10 -0.08 -0.04 0.97 0.85 1x5sA5 VAL 44 HG23 -0.02 -0.02 -0.20 -0.04 0.95 0.66 1x5sA5 VAL 45 H 0.02 0.23 0.16 -0.55 8.24 8.09 1x5sA5 VAL 45 HA 0.02 0.09 0.53 -0.75 4.13 4.01 1x5sA5 VAL 45 HB -0.29 -0.06 0.09 -0.04 2.12 1.82 1x5sA5 VAL 45 HG13 0.12 0.04 -0.04 -0.04 0.97 1.05 1x5sA5 VAL 45 HG23 0.41 0.02 -0.03 -0.04 0.95 1.31 1x5sA5 LYS 46 H -0.02 0.25 0.24 -0.55 8.42 8.34 1x5sA5 LYS 46 HA -0.09 -0.17 0.91 -0.75 4.32 4.22 1x5sA5 LYS 46 HB2 -0.02 0.11 -0.03 -0.04 1.87 1.89 1x5sA5 LYS 46 HB3 -0.03 -0.20 -0.39 -0.04 1.79 1.13 1x5sA5 LYS 46 HG2 -0.04 0.25 -0.48 -0.04 1.46 1.15 1x5sA5 LYS 46 HG3 -0.05 -0.03 -0.52 -0.04 1.46 0.82 1x5sA5 LYS 46 HD2 -0.01 0.13 -0.09 -0.04 1.69 1.67 1x5sA5 LYS 46 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 1x5sA5 LYS 46 HE2 -0.01 -0.07 0.06 -0.04 2.99 2.93 1x5sA5 LYS 46 HE3 -0.01 0.25 0.13 -0.04 2.99 3.32 1x5sA5 ASP 47 H -0.03 -0.04 0.04 -0.55 8.40 7.83 1x5sA5 ASP 47 HA 0.01 0.19 0.40 -0.75 4.63 4.47 1x5sA5 ASP 47 HB2 -0.00 0.14 0.14 -0.04 2.71 2.94 1x5sA5 ASP 47 HB3 0.00 -0.30 0.10 -0.04 2.70 2.47 1x5sA5 ARG 48 H 0.01 0.08 0.21 -0.55 8.46 8.20 1x5sA5 ARG 48 HA 0.01 0.30 0.82 -0.75 4.34 4.71 1x5sA5 ARG 48 HB2 0.01 0.07 0.08 -0.04 1.90 2.02 1x5sA5 ARG 48 HB3 0.01 0.05 0.04 -0.04 1.80 1.86 1x5sA5 ARG 48 HG2 0.01 -0.15 0.14 -0.04 1.67 1.63 1x5sA5 ARG 48 HG3 0.01 0.06 -0.13 -0.04 1.67 1.56 1x5sA5 ARG 48 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 1x5sA5 ARG 48 HD3 0.02 0.00 0.01 -0.04 3.22 3.21 1x5sA5 GLU 49 H 0.01 -0.14 0.10 -0.55 8.60 8.03 1x5sA5 GLU 49 HA 0.00 0.23 0.59 -0.75 4.29 4.36 1x5sA5 GLU 49 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 1x5sA5 GLU 49 HB3 0.00 -0.16 0.19 -0.04 1.99 1.98 1x5sA5 GLU 49 HG2 0.00 -0.00 -0.16 -0.04 2.34 2.14 1x5sA5 GLU 49 HG3 0.00 0.07 -0.03 -0.04 2.34 2.34 1x5sA5 THR 50 H 0.00 -0.08 0.05 -0.55 8.28 7.70 1x5sA5 THR 50 HA -0.00 0.27 0.65 -0.75 4.39 4.56 1x5sA5 THR 50 HB -0.00 0.11 0.04 -0.04 4.32 4.42 1x5sA5 THR 50 HG23 -0.00 0.00 0.00 -0.04 1.22 1.18 1x5sA5 GLN 51 H -0.00 -0.22 -0.32 -0.55 8.47 7.38 1x5sA5 GLN 51 HA -0.01 0.15 0.10 -0.75 4.36 3.84 1x5sA5 GLN 51 HB2 -0.00 0.21 -0.18 -0.04 2.15 2.14 1x5sA5 GLN 51 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.07 1x5sA5 GLN 51 HG2 0.00 0.27 -0.04 -0.04 2.40 2.59 1x5sA5 GLN 51 HG3 0.00 -0.02 -0.69 -0.04 2.39 1.64 1x5sA5 GLN 51 HE21 0.00 0.14 0.02 -0.04 6.97 7.09 1x5sA5 GLN 51 HE22 0.00 -0.06 -0.01 -0.04 7.69 7.59 1x5sA5 ARG 52 H -0.01 -0.17 -0.20 -0.55 8.46 7.53 1x5sA5 ARG 52 HA 0.00 0.26 0.72 -0.75 4.34 4.56 1x5sA5 ARG 52 HB2 0.01 -0.02 -0.05 -0.04 1.90 1.79 1x5sA5 ARG 52 HB3 0.01 -0.11 0.13 -0.04 1.80 1.79 1x5sA5 ARG 52 HG2 0.03 0.09 -0.10 -0.04 1.67 1.65 1x5sA5 ARG 52 HG3 0.02 0.02 -0.02 -0.04 1.67 1.66 1x5sA5 ARG 52 HD2 0.04 0.01 -0.02 -0.04 3.22 3.21 1x5sA5 ARG 52 HD3 0.07 0.02 -0.06 -0.04 3.22 3.21 1x5sA5 SER 53 H -0.02 0.03 0.04 -0.55 8.46 7.96 1x5sA5 SER 53 HA -0.08 0.06 0.44 -0.75 4.49 4.16 1x5sA5 SER 53 HB2 -0.01 0.20 -0.27 -0.04 3.95 3.83 1x5sA5 SER 53 HB3 -0.01 0.04 0.03 -0.04 3.93 3.95 1x5sA5 ARG 54 H -0.22 0.70 0.48 -0.55 8.46 8.87 1x5sA5 ARG 54 HA -0.10 -0.04 0.42 -0.75 4.34 3.87 1x5sA5 ARG 54 HB2 -1.10 0.09 0.17 -0.04 1.90 1.02 1x5sA5 ARG 54 HB3 -0.52 0.01 -0.02 -0.04 1.80 1.24 1x5sA5 ARG 54 HG2 -0.16 -0.13 -0.68 -0.04 1.67 0.66 1x5sA5 ARG 54 HG3 -0.10 0.00 -0.29 -0.04 1.67 1.24 1x5sA5 ARG 54 HD2 -0.03 -0.11 -0.08 -0.04 3.22 2.96 1x5sA5 ARG 54 HD3 0.02 0.01 -0.34 -0.04 3.22 2.88 1x5sA5 GLY 55 H -0.36 0.06 -0.08 -0.55 8.43 7.50 1x5sA5 GLY 55 HA2 -0.02 0.20 0.16 -0.51 4.01 3.83 1x5sA5 GLY 55 HA3 0.06 0.20 0.89 -0.51 4.01 4.66 1x5sA5 PHE 56 H -0.65 0.03 0.20 -0.55 8.34 7.37 1x5sA5 PHE 56 HA -0.10 0.07 0.73 -0.75 4.62 4.56 1x5sA5 PHE 56 HB2 -0.14 0.14 0.33 -0.04 3.15 3.43 1x5sA5 PHE 56 HB3 -0.03 -0.04 0.21 -0.04 3.06 3.16 1x5sA5 PHE 56 HD2 0.07 0.03 -0.26 -0.04 7.28 7.09 1x5sA5 PHE 56 HE2 0.10 0.04 -0.09 -0.04 7.38 7.39 1x5sA5 PHE 56 HZ 0.07 0.00 -0.07 -0.04 7.32 7.28 1x5sA5 GLY 57 H -0.23 0.53 0.39 -0.55 8.43 8.57 1x5sA5 GLY 57 HA2 0.00 0.04 0.67 -0.51 4.01 4.21 1x5sA5 GLY 57 HA3 -0.09 -0.03 0.50 -0.51 4.01 3.88 1x5sA5 PHE 58 H 0.17 0.44 0.38 -0.55 8.34 8.77 1x5sA5 PHE 58 HA -0.02 0.22 0.82 -0.75 4.62 4.89 1x5sA5 PHE 58 HB2 0.04 -0.10 0.02 -0.04 3.15 3.07 1x5sA5 PHE 58 HB3 0.06 0.07 0.17 -0.04 3.06 3.32 1x5sA5 PHE 58 HD2 0.13 0.11 -0.14 -0.04 7.28 7.34 1x5sA5 PHE 58 HE2 0.22 -0.04 -0.06 -0.04 7.38 7.46 1x5sA5 PHE 58 HZ 0.18 0.01 -0.05 -0.04 7.32 7.42 1x5sA5 VAL 59 H 0.01 0.22 0.26 -0.55 8.24 8.18 1x5sA5 VAL 59 HA -0.05 0.26 1.26 -0.75 4.13 4.85 1x5sA5 VAL 59 HB -0.12 0.02 0.09 -0.04 2.12 2.07 1x5sA5 VAL 59 HG13 -0.22 0.07 -0.05 -0.04 0.97 0.73 1x5sA5 VAL 59 HG23 -0.82 -0.00 -0.17 -0.04 0.95 -0.08 1x5sA5 THR 60 H 0.01 0.62 0.29 -0.55 8.28 8.66 1x5sA5 THR 60 HA 0.16 0.13 0.45 -0.75 4.39 4.38 1x5sA5 THR 60 HB 0.01 -0.08 0.04 -0.04 4.32 4.25 1x5sA5 THR 60 HG23 0.05 -0.00 -0.22 -0.04 1.22 1.01 1x5sA5 PHE 61 H 0.29 0.27 0.11 -0.55 8.34 8.46 1x5sA5 PHE 61 HA 0.03 0.12 0.91 -0.75 4.62 4.91 1x5sA5 PHE 61 HB2 0.04 0.05 0.13 -0.04 3.15 3.33 1x5sA5 PHE 61 HB3 0.04 -0.05 -0.07 -0.04 3.06 2.94 1x5sA5 PHE 61 HD2 0.05 -0.03 -0.19 -0.04 7.28 7.06 1x5sA5 PHE 61 HE2 0.09 -0.08 -0.17 -0.04 7.38 7.18 1x5sA5 PHE 61 HZ 0.34 -0.01 -0.21 -0.04 7.32 7.39 1x5sA5 GLU 62 H 0.00 0.20 -0.04 -0.55 8.60 8.21 1x5sA5 GLU 62 HA 0.04 0.07 0.28 -0.75 4.29 3.92 1x5sA5 GLU 62 HB2 0.02 -0.03 0.06 -0.04 2.09 2.10 1x5sA5 GLU 62 HB3 0.03 0.03 -0.06 -0.04 1.99 1.95 1x5sA5 GLU 62 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.28 1x5sA5 GLU 62 HG3 -0.00 0.04 0.00 -0.04 2.34 2.34 1x5sA5 ASN 63 H 0.13 0.06 -0.27 -0.55 8.53 7.90 1x5sA5 ASN 63 HA 0.06 0.24 0.93 -0.75 4.76 5.24 1x5sA5 ASN 63 HB2 0.09 -0.07 0.12 -0.04 2.88 2.99 1x5sA5 ASN 63 HB3 0.06 -0.05 0.04 -0.04 2.79 2.79 1x5sA5 ASN 63 HD21 0.05 -0.04 0.01 -0.04 7.03 7.01 1x5sA5 ASN 63 HD22 0.04 0.07 -0.02 -0.04 7.74 7.78 1x5sA5 ILE 64 H 0.05 0.28 0.11 -0.55 8.25 8.14 1x5sA5 ILE 64 HA 0.05 0.08 0.21 -0.75 4.18 3.76 1x5sA5 ILE 64 HB 0.02 -0.06 0.05 -0.04 1.89 1.86 1x5sA5 ILE 64 HG12 0.03 0.15 -0.15 -0.04 1.49 1.48 1x5sA5 ILE 64 HG13 0.04 -0.01 0.11 -0.04 1.21 1.30 1x5sA5 ILE 64 HG23 0.01 0.02 -0.22 -0.04 0.93 0.70 1x5sA5 ILE 64 HD13 0.02 0.02 0.04 -0.04 0.88 0.91 1x5sA5 ASP 65 H 0.03 0.08 -0.33 -0.55 8.40 7.63 1x5sA5 ASP 65 HA 0.00 0.07 0.35 -0.75 4.63 4.31 1x5sA5 ASP 65 HB2 0.03 0.02 0.08 -0.04 2.71 2.80 1x5sA5 ASP 65 HB3 0.04 -0.05 0.07 -0.04 2.70 2.72 1x5sA5 ASP 66 H 0.08 0.09 -0.09 -0.55 8.40 7.93 1x5sA5 ASP 66 HA 0.08 0.05 0.36 -0.75 4.63 4.37 1x5sA5 ASP 66 HB2 0.38 0.07 0.11 -0.04 2.71 3.23 1x5sA5 ASP 66 HB3 0.38 -0.02 0.08 -0.04 2.70 3.11 1x5sA5 ALA 67 H -0.01 0.38 -0.33 -0.55 8.40 7.89 1x5sA5 ALA 67 HA -1.84 0.02 0.31 -0.75 4.34 2.08 1x5sA5 ALA 67 HB3 -0.20 0.04 0.06 -0.04 1.41 1.27 1x5sA5 LYS 68 H -0.12 0.58 -0.21 -0.55 8.42 8.12 1x5sA5 LYS 68 HA -0.10 -0.01 0.55 -0.75 4.32 4.02 1x5sA5 LYS 68 HB2 -0.04 0.19 0.27 -0.04 1.87 2.25 1x5sA5 LYS 68 HB3 -0.03 -0.02 0.00 -0.04 1.79 1.70 1x5sA5 LYS 68 HG2 -0.03 -0.02 0.06 -0.04 1.46 1.42 1x5sA5 LYS 68 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.38 1x5sA5 LYS 68 HD2 -0.01 -0.08 0.04 -0.04 1.69 1.60 1x5sA5 LYS 68 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1x5sA5 LYS 68 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 1x5sA5 LYS 68 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1x5sA5 ASP 69 H -0.04 0.51 0.07 -0.55 8.40 8.39 1x5sA5 ASP 69 HA -0.01 0.00 0.36 -0.75 4.63 4.23 1x5sA5 ASP 69 HB2 0.02 -0.07 0.07 -0.04 2.71 2.68 1x5sA5 ASP 69 HB3 0.04 0.10 0.07 -0.04 2.70 2.86 1x5sA5 ALA 70 H -0.10 0.51 -0.47 -0.55 8.40 7.79 1x5sA5 ALA 70 HA 0.06 0.14 0.62 -0.75 4.34 4.41 1x5sA5 ALA 70 HB3 0.04 0.02 -0.12 -0.04 1.41 1.30 1x5sA5 MET 71 H -0.15 0.28 -0.20 -0.55 8.47 7.86 1x5sA5 MET 71 HA -0.13 -0.04 0.44 -0.75 4.52 4.04 1x5sA5 MET 71 HB2 -0.12 0.18 0.14 -0.04 2.15 2.31 1x5sA5 MET 71 HB3 -0.09 0.01 0.27 -0.04 2.03 2.19 1x5sA5 MET 71 HG2 -0.05 0.08 -0.25 -0.04 2.63 2.37 1x5sA5 MET 71 HG3 -0.03 -0.10 -0.19 -0.04 2.56 2.19 1x5sA5 MET 71 HE3 -0.02 0.04 -0.03 -0.04 2.10 2.04 1x5sA5 MET 72 H -0.06 0.70 -0.04 -0.55 8.47 8.53 1x5sA5 MET 72 HA -0.04 0.06 0.44 -0.75 4.52 4.23 1x5sA5 MET 72 HB2 -0.02 0.08 0.04 -0.04 2.15 2.22 1x5sA5 MET 72 HB3 -0.02 0.01 -0.00 -0.04 2.03 1.98 1x5sA5 MET 72 HG2 -0.02 -0.02 0.02 -0.04 2.63 2.57 1x5sA5 MET 72 HG3 -0.03 0.01 0.00 -0.04 2.56 2.50 1x5sA5 MET 72 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 1x5sA5 ALA 73 H -0.04 0.13 -0.47 -0.55 8.40 7.48 1x5sA5 ALA 73 HA 0.02 0.09 0.44 -0.75 4.34 4.15 1x5sA5 ALA 73 HB3 0.19 0.01 0.07 -0.04 1.41 1.63 1x5sA5 MET 74 H -0.27 0.53 -0.10 -0.55 8.47 8.09 1x5sA5 MET 74 HA -0.30 0.02 0.37 -0.75 4.52 3.86 1x5sA5 MET 74 HB2 -0.49 0.12 0.09 -0.04 2.15 1.83 1x5sA5 MET 74 HB3 -0.49 -0.13 -0.11 -0.04 2.03 1.25 1x5sA5 MET 74 HG2 -1.64 -0.02 -0.09 -0.04 2.63 0.83 1x5sA5 MET 74 HG3 -1.64 0.13 0.00 -0.04 2.56 1.02 1x5sA5 MET 74 HE3 -0.44 -0.02 -0.15 -0.04 2.10 1.45 1x5sA5 ASN 75 H -0.14 0.47 -0.28 -0.55 8.53 8.04 1x5sA5 ASN 75 HA -0.09 -0.32 0.54 -0.75 4.76 4.13 1x5sA5 ASN 75 HB2 -0.06 0.04 0.18 -0.04 2.88 3.01 1x5sA5 ASN 75 HB3 -0.05 0.07 0.21 -0.04 2.79 2.98 1x5sA5 ASN 75 HD21 -0.03 -0.06 0.07 -0.04 7.03 6.97 1x5sA5 ASN 75 HD22 -0.02 -0.08 0.04 -0.04 7.74 7.64 1x5sA5 GLY 76 H -0.08 -0.22 0.48 -0.55 8.43 8.06 1x5sA5 GLY 76 HA2 -0.05 0.04 0.47 -0.51 4.01 3.96 1x5sA5 GLY 76 HA3 -0.04 0.05 0.69 -0.51 4.01 4.21 1x5sA5 LYS 77 H -0.08 0.12 0.21 -0.55 8.42 8.11 1x5sA5 LYS 77 HA -0.02 0.19 0.85 -0.75 4.32 4.58 1x5sA5 LYS 77 HB2 -0.11 0.07 0.12 -0.04 1.87 1.90 1x5sA5 LYS 77 HB3 -0.02 -0.21 0.05 -0.04 1.79 1.57 1x5sA5 LYS 77 HG2 -0.02 0.23 -0.20 -0.04 1.46 1.42 1x5sA5 LYS 77 HG3 0.03 -0.09 -0.06 -0.04 1.46 1.31 1x5sA5 LYS 77 HD2 0.06 -0.11 0.02 -0.04 1.69 1.61 1x5sA5 LYS 77 HD3 0.01 -0.04 0.11 -0.04 1.68 1.71 1x5sA5 LYS 77 HE2 0.04 0.19 0.01 -0.04 2.99 3.19 1x5sA5 LYS 77 HE3 0.02 -0.12 0.01 -0.04 2.99 2.86 1x5sA5 SER 78 H -0.01 0.20 0.11 -0.55 8.46 8.22 1x5sA5 SER 78 HA -0.02 0.11 0.78 -0.75 4.49 4.60 1x5sA5 SER 78 HB2 -0.01 -0.08 0.15 -0.04 3.95 3.97 1x5sA5 SER 78 HB3 -0.01 -0.06 0.13 -0.04 3.93 3.95 1x5sA5 VAL 79 H -0.02 0.17 -0.00 -0.55 8.24 7.84 1x5sA5 VAL 79 HA 0.00 0.20 0.87 -0.75 4.13 4.45 1x5sA5 VAL 79 HB -0.01 0.06 -0.08 -0.04 2.12 2.05 1x5sA5 VAL 79 HG13 -0.02 -0.01 0.03 -0.04 0.97 0.93 1x5sA5 VAL 79 HG23 0.01 -0.00 -0.15 -0.04 0.95 0.77 1x5sA5 ASP 80 H -0.01 0.27 0.10 -0.55 8.40 8.22 1x5sA5 ASP 80 HA -0.01 0.06 0.29 -0.75 4.63 4.22 1x5sA5 ASP 80 HB2 -0.04 0.10 -0.39 -0.04 2.71 2.34 1x5sA5 ASP 80 HB3 -0.04 0.03 0.23 -0.04 2.70 2.87 1x5sA5 GLY 81 H -0.01 0.04 -0.33 -0.55 8.43 7.58 1x5sA5 GLY 81 HA2 -0.01 0.05 0.23 -0.51 4.01 3.77 1x5sA5 GLY 81 HA3 -0.01 0.13 0.54 -0.51 4.01 4.16 1x5sA5 ARG 82 H -0.01 -0.11 -0.18 -0.55 8.46 7.60 1x5sA5 ARG 82 HA -0.01 0.28 0.87 -0.75 4.34 4.73 1x5sA5 ARG 82 HB2 -0.02 -0.29 0.07 -0.04 1.90 1.62 1x5sA5 ARG 82 HB3 -0.02 -0.05 0.16 -0.04 1.80 1.85 1x5sA5 ARG 82 HG2 -0.03 0.09 -0.52 -0.04 1.67 1.17 1x5sA5 ARG 82 HG3 -0.04 -0.11 0.02 -0.04 1.67 1.51 1x5sA5 ARG 82 HD2 -0.04 -0.14 0.03 -0.04 3.22 3.02 1x5sA5 ARG 82 HD3 -0.01 0.06 0.06 -0.04 3.22 3.29 1x5sA5 GLN 83 H -0.01 0.17 0.11 -0.55 8.47 8.19 1x5sA5 GLN 83 HA -0.02 0.30 0.85 -0.75 4.36 4.74 1x5sA5 GLN 83 HB2 -0.01 0.04 0.18 -0.04 2.15 2.31 1x5sA5 GLN 83 HB3 -0.01 0.00 -0.11 -0.04 2.02 1.87 1x5sA5 GLN 83 HG2 0.00 -0.06 0.03 -0.04 2.40 2.34 1x5sA5 GLN 83 HG3 -0.01 0.03 0.01 -0.04 2.39 2.38 1x5sA5 GLN 83 HE21 0.01 -0.00 0.01 -0.04 6.97 6.94 1x5sA5 GLN 83 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1x5sA5 ILE 84 H -0.03 -0.09 -0.00 -0.55 8.25 7.57 1x5sA5 ILE 84 HA -0.05 0.24 0.67 -0.75 4.18 4.28 1x5sA5 ILE 84 HB -0.08 0.04 0.04 -0.04 1.89 1.85 1x5sA5 ILE 84 HG12 -0.05 -0.15 -0.09 -0.04 1.49 1.16 1x5sA5 ILE 84 HG13 -0.08 0.10 -0.42 -0.04 1.21 0.77 1x5sA5 ILE 84 HG23 -0.03 -0.05 -0.31 -0.04 0.93 0.50 1x5sA5 ILE 84 HD13 -0.04 -0.03 -0.18 -0.04 0.88 0.59 1x5sA5 ARG 85 H -0.13 0.27 0.37 -0.55 8.46 8.42 1x5sA5 ARG 85 HA -0.09 0.05 1.06 -0.75 4.34 4.60 1x5sA5 ARG 85 HB2 -0.12 0.01 0.13 -0.04 1.90 1.88 1x5sA5 ARG 85 HB3 -0.08 0.01 0.13 -0.04 1.80 1.81 1x5sA5 ARG 85 HG2 -0.05 0.03 0.06 -0.04 1.67 1.67 1x5sA5 ARG 85 HG3 -0.05 0.10 -0.26 -0.04 1.67 1.42 1x5sA5 ARG 85 HD2 -0.02 0.01 0.03 -0.04 3.22 3.19 1x5sA5 ARG 85 HD3 -0.02 -0.04 0.04 -0.04 3.22 3.15 1x5sA5 VAL 86 H -0.10 0.09 0.28 -0.55 8.24 7.96 1x5sA5 VAL 86 HA -0.13 0.27 0.96 -0.75 4.13 4.48 1x5sA5 VAL 86 HB -0.12 0.09 -0.07 -0.04 2.12 1.97 1x5sA5 VAL 86 HG13 0.01 -0.03 -0.05 -0.04 0.97 0.87 1x5sA5 VAL 86 HG23 -0.16 0.06 -0.41 -0.04 0.95 0.40 1x5sA5 ASP 87 H -0.02 0.31 0.22 -0.55 8.40 8.37 1x5sA5 ASP 87 HA 0.01 0.09 0.54 -0.75 4.63 4.52 1x5sA5 ASP 87 HB2 0.07 -0.04 0.13 -0.04 2.71 2.83 1x5sA5 ASP 87 HB3 0.03 0.15 -0.08 -0.04 2.70 2.75 1x5sA5 GLN 88 H 0.04 0.15 0.15 -0.55 8.47 8.27 1x5sA5 GLN 88 HA 0.05 0.01 0.44 -0.75 4.36 4.11 1x5sA5 GLN 88 HB2 0.03 -0.06 0.02 -0.04 2.15 2.10 1x5sA5 GLN 88 HB3 0.02 0.04 0.13 -0.04 2.02 2.16 1x5sA5 GLN 88 HG2 0.04 -0.02 0.12 -0.04 2.40 2.50 1x5sA5 GLN 88 HG3 0.04 -0.01 -0.06 -0.04 2.39 2.32 1x5sA5 GLN 88 HE21 0.02 0.00 -0.05 -0.04 6.97 6.89 1x5sA5 GLN 88 HE22 0.01 0.05 -0.09 -0.04 7.69 7.62 1x5sA5 ALA 89 H 0.10 0.43 0.35 -0.55 8.40 8.74 1x5sA5 ALA 89 HA 0.15 0.21 0.86 -0.75 4.34 4.80 1x5sA5 ALA 89 HB3 0.27 -0.09 -0.15 -0.04 1.41 1.40 1x5sA5 GLY 90 H 0.03 0.34 -0.18 -0.55 8.43 8.08 1x5sA5 GLY 90 HA2 0.00 0.13 0.89 -0.51 4.01 4.52 1x5sA5 GLY 90 HA3 0.01 0.05 0.23 -0.51 4.01 3.78 1x5sA5 LYS 91 H -0.03 0.14 -0.06 -0.55 8.42 7.91 1x5sA5 LYS 91 HA -0.04 0.23 0.76 -0.75 4.32 4.52 1x5sA5 LYS 91 HB2 -0.07 -0.01 -0.04 -0.04 1.87 1.70 1x5sA5 LYS 91 HB3 -0.06 -0.04 0.04 -0.04 1.79 1.69 1x5sA5 LYS 91 HG2 -0.05 0.02 -0.09 -0.04 1.46 1.30 1x5sA5 LYS 91 HG3 -0.07 0.04 -0.01 -0.04 1.46 1.38 1x5sA5 LYS 91 HD2 -0.08 -0.00 -0.06 -0.04 1.69 1.50 1x5sA5 LYS 91 HD3 -0.06 -0.02 -0.06 -0.04 1.68 1.49 1x5sA5 LYS 91 HE2 -0.06 0.03 -0.04 -0.04 2.99 2.87 1x5sA5 LYS 91 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.84 1x5sA5 SER 92 H -0.04 0.05 0.04 -0.55 8.46 7.96 1x5sA5 SER 92 HA -0.02 0.22 0.86 -0.75 4.49 4.80 1x5sA5 SER 92 HB2 -0.02 0.03 -0.01 -0.04 3.95 3.91 1x5sA5 SER 92 HB3 -0.03 0.03 -0.01 -0.04 3.93 3.87 1x5sA5 SER 93 H -0.02 0.30 -0.01 -0.55 8.46 8.19 1x5sA5 SER 93 HA -0.01 0.13 0.93 -0.75 4.49 4.79 1x5sA5 SER 93 HB2 -0.01 -0.05 -0.19 -0.04 3.95 3.66 1x5sA5 SER 93 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 1x5sA5 ASP 94 H -0.01 0.14 0.09 -0.55 8.40 8.07 1x5sA5 ASP 94 HA -0.01 0.17 0.78 -0.75 4.63 4.82 1x5sA5 ASP 94 HB2 -0.01 -0.00 0.12 -0.04 2.71 2.78 1x5sA5 ASP 94 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.63 1x5sA5 ASN 95 H -0.00 0.07 0.12 -0.55 8.53 8.17 1x5sA5 ASN 95 HA -0.00 0.10 0.50 -0.75 4.76 4.61 1x5sA5 ASN 95 HB2 -0.00 0.03 -0.04 -0.04 2.88 2.83 1x5sA5 ASN 95 HB3 -0.00 0.02 0.11 -0.04 2.79 2.87 1x5sA5 ASN 95 HD21 -0.00 0.01 0.01 -0.04 7.03 7.00 1x5sA5 ASN 95 HD22 -0.00 0.02 0.01 -0.04 7.74 7.73 1x5sA5 ARG 96 H -0.00 0.10 0.15 -0.55 8.46 8.15 1x5sA5 ARG 96 HA 0.00 0.08 0.65 -0.75 4.34 4.32 1x5sA5 ARG 96 HB2 0.00 -0.02 0.11 -0.04 1.90 1.95 1x5sA5 ARG 96 HB3 0.00 0.05 0.07 -0.04 1.80 1.87 1x5sA5 ARG 96 HG2 0.00 0.05 0.05 -0.04 1.67 1.73 1x5sA5 ARG 96 HG3 0.00 -0.03 0.06 -0.04 1.67 1.67 1x5sA5 ARG 96 HD2 0.00 0.03 -0.00 -0.04 3.22 3.20 1x5sA5 ARG 96 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17 1x5sA5 SER 97 H 0.00 0.06 0.15 -0.55 8.46 8.12 1x5sA5 SER 97 HA -0.00 0.02 0.36 -0.75 4.49 4.11 1x5sA5 SER 97 HB2 0.00 0.00 0.03 -0.04 3.95 3.95 1x5sA5 SER 97 HB3 0.00 0.04 0.12 -0.04 3.93 4.05 1x5sA5 GLY 98 H 0.00 0.04 0.17 -0.55 8.43 8.10 1x5sA5 GLY 98 HA2 0.00 0.15 0.66 -0.51 4.01 4.31 1x5sA5 GLY 98 HA3 0.00 -0.00 0.36 -0.51 4.01 3.86 1x5sA5 PRO 99 HA 0.00 0.07 0.39 -0.51 4.44 4.39 1x5sA5 PRO 99 HB2 0.00 0.09 0.11 -0.04 2.28 2.45 1x5sA5 PRO 99 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 1x5sA5 PRO 99 HG2 0.00 0.03 -0.03 -0.04 2.03 1.98 1x5sA5 PRO 99 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1x5sA5 PRO 99 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1x5sA5 PRO 99 HD3 0.00 0.17 0.20 -0.04 3.65 3.97 1x5sA5 SER 100 H 0.00 0.11 0.17 -0.55 8.46 8.20 1x5sA5 SER 100 HA 0.00 0.22 0.92 -0.75 4.49 4.88 1x5sA5 SER 100 HB2 0.00 0.00 -0.02 -0.04 3.95 3.90 1x5sA5 SER 100 HB3 0.00 -0.02 -0.03 -0.04 3.93 3.85 1x5sA5 SER 101 H 0.00 0.23 0.17 -0.55 8.46 8.31 1x5sA5 SER 101 HA 0.00 0.17 0.92 -0.75 4.49 4.83 1x5sA5 SER 101 HB2 0.00 0.05 -0.10 -0.04 3.95 3.86 1x5sA5 SER 101 HB3 0.00 0.03 0.03 -0.04 3.93 3.95 1x5sA5 GLY 102 H 0.00 0.12 0.05 -0.55 8.43 8.06 1x5sA5 GLY 102 HA2 0.00 0.12 0.23 -0.51 4.01 3.85 1x5sA5 GLY 102 HA3 0.00 0.05 0.20 -0.51 4.01 3.75