============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 5 0.840 5.533 -1.301 -1.986 -99.200 -91.000 HIS 8 0.900 1.745 7.384 -10.274 -99.200 -91.000 TYR 33 0.840 5.334 3.697 0.318 -99.200 -91.000 HIS 49 0.900 -4.876 7.011 -3.073 -99.200 -91.000 TYR 51 0.840 -5.992 3.107 -5.517 -99.200 -91.000 PHE 56 1.000 -0.243 -10.421 -3.173 -99.200 -91.000 TRP 106 1.040 -5.084 13.730 -1.266 -99.200 -91.000 TRP6 106 1.020 -5.130 14.342 1.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pdxA9 SER 1 HA 0.01 -0.11 0.13 -0.75 4.49 3.77 1pdxA9 SER 1 HB2 0.00 -0.02 -0.18 -0.04 3.95 3.71 1pdxA9 SER 1 HB3 0.03 0.05 -0.17 -0.04 3.93 3.81 1pdxA9 LYS 2 H 0.00 -0.07 0.16 -0.55 8.42 7.96 1pdxA9 LYS 2 HA -0.03 0.25 0.65 -0.75 4.32 4.43 1pdxA9 LYS 2 HB2 -0.02 -0.10 -0.22 -0.04 1.87 1.49 1pdxA9 LYS 2 HB3 -0.05 0.06 -0.05 -0.04 1.79 1.70 1pdxA9 LYS 2 HG2 -0.01 0.08 -0.07 -0.04 1.46 1.41 1pdxA9 LYS 2 HG3 -0.00 0.01 -0.09 -0.04 1.46 1.33 1pdxA9 LYS 2 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 1pdxA9 LYS 2 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.60 1pdxA9 LYS 2 HE2 -0.01 0.02 -0.12 -0.04 2.99 2.84 1pdxA9 LYS 2 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1pdxA9 VAL 3 H -0.07 0.51 0.13 -0.55 8.24 8.25 1pdxA9 VAL 3 HA -0.29 0.17 0.84 -0.75 4.13 4.10 1pdxA9 VAL 3 HB -0.06 -0.14 -0.08 -0.04 2.12 1.80 1pdxA9 VAL 3 HG13 -0.42 -0.02 -0.15 -0.04 0.97 0.35 1pdxA9 VAL 3 HG23 -0.11 0.06 -0.34 -0.04 0.95 0.52 1pdxA9 VAL 4 H -0.37 0.47 0.08 -0.55 8.24 7.86 1pdxA9 VAL 4 HA -0.03 0.35 1.02 -0.75 4.13 4.71 1pdxA9 VAL 4 HB -0.16 0.04 0.22 -0.04 2.12 2.18 1pdxA9 VAL 4 HG13 -0.04 0.03 0.09 -0.04 0.97 1.01 1pdxA9 VAL 4 HG23 -0.09 0.01 -0.26 -0.04 0.95 0.56 1pdxA9 TYR 5 H 0.25 0.05 -0.02 -0.55 8.29 8.02 1pdxA9 TYR 5 HA -0.03 -0.11 0.51 -0.75 4.56 4.18 1pdxA9 TYR 5 HB2 -0.01 -0.01 -0.02 -0.04 3.06 2.97 1pdxA9 TYR 5 HB3 0.04 0.09 -0.03 -0.04 2.98 3.05 1pdxA9 TYR 5 HD2 -0.02 0.03 -0.11 -0.04 7.15 7.01 1pdxA9 TYR 5 HE2 -0.12 -0.04 -0.13 -0.04 6.85 6.52 1pdxA9 VAL 6 H 0.12 0.10 0.05 -0.55 8.24 7.96 1pdxA9 VAL 6 HA 0.03 0.21 0.91 -0.75 4.13 4.53 1pdxA9 VAL 6 HB 0.04 -0.02 0.38 -0.04 2.12 2.48 1pdxA9 VAL 6 HG13 0.01 0.06 -0.05 -0.04 0.97 0.95 1pdxA9 VAL 6 HG23 -0.01 0.00 -0.10 -0.04 0.95 0.81 1pdxA9 SER 7 H -0.02 0.06 -0.11 -0.55 8.46 7.85 1pdxA9 SER 7 HA -0.03 0.20 0.80 -0.75 4.49 4.71 1pdxA9 SER 7 HB2 -0.44 0.02 0.21 -0.04 3.95 3.70 1pdxA9 SER 7 HB3 -0.12 0.38 0.17 -0.04 3.93 4.32 1pdxA9 HIS 8 H -0.90 0.09 0.18 -0.55 8.41 7.24 1pdxA9 HIS 8 HA -0.02 0.37 0.75 -0.75 4.63 4.98 1pdxA9 HIS 8 HB2 0.00 0.01 -0.04 -0.04 3.26 3.19 1pdxA9 HIS 8 HB3 -0.00 -0.05 -0.08 -0.04 3.20 3.02 1pdxA9 HIS 8 HD2 0.01 0.00 0.02 -0.04 6.97 6.96 1pdxA9 HIS 8 HE1 0.01 0.01 -0.03 -0.04 7.75 7.71 1pdxA9 ASP 9 H -0.15 -0.07 0.12 -0.55 8.40 7.74 1pdxA9 ASP 9 HA 0.01 0.22 0.64 -0.75 4.63 4.74 1pdxA9 ASP 9 HB2 -0.02 0.08 0.12 -0.04 2.71 2.85 1pdxA9 ASP 9 HB3 -0.03 0.01 0.09 -0.04 2.70 2.73 1pdxA9 GLY 10 H -0.05 -0.08 -0.44 -0.55 8.43 7.32 1pdxA9 GLY 10 HA2 -0.01 0.08 0.17 -0.51 4.01 3.74 1pdxA9 GLY 10 HA3 -0.01 0.26 0.79 -0.51 4.01 4.54 1pdxA9 THR 11 H -0.07 -0.10 -0.04 -0.55 8.28 7.52 1pdxA9 THR 11 HA -0.03 0.10 0.44 -0.75 4.39 4.15 1pdxA9 THR 11 HB -0.08 -0.16 0.16 -0.04 4.32 4.20 1pdxA9 THR 11 HG23 -0.05 0.04 -0.16 -0.04 1.22 1.01 1pdxA9 ARG 12 H -0.01 0.11 0.26 -0.55 8.46 8.27 1pdxA9 ARG 12 HA 0.03 0.21 1.01 -0.75 4.34 4.84 1pdxA9 ARG 12 HB2 -0.00 -0.07 0.04 -0.04 1.90 1.82 1pdxA9 ARG 12 HB3 0.01 0.23 0.12 -0.04 1.80 2.12 1pdxA9 ARG 12 HG2 -0.01 -0.03 -0.02 -0.04 1.67 1.56 1pdxA9 ARG 12 HG3 -0.00 -0.09 -0.50 -0.04 1.67 1.03 1pdxA9 ARG 12 HD2 -0.01 -0.17 0.25 -0.04 3.22 3.25 1pdxA9 ARG 12 HD3 -0.01 -0.05 0.06 -0.04 3.22 3.18 1pdxA9 ARG 13 H 0.08 0.50 0.25 -0.55 8.46 8.74 1pdxA9 ARG 13 HA 0.02 0.19 0.77 -0.75 4.34 4.57 1pdxA9 ARG 13 HB2 0.07 -0.09 -0.03 -0.04 1.90 1.81 1pdxA9 ARG 13 HB3 -0.00 0.09 0.01 -0.04 1.80 1.86 1pdxA9 ARG 13 HG2 0.15 0.09 -0.02 -0.04 1.67 1.85 1pdxA9 ARG 13 HG3 -0.04 -0.09 -0.11 -0.04 1.67 1.39 1pdxA9 ARG 13 HD2 0.01 0.12 -0.66 -0.04 3.22 2.65 1pdxA9 ARG 13 HD3 0.04 0.05 -0.35 -0.04 3.22 2.91 1pdxA9 GLU 14 H 0.03 0.18 0.10 -0.55 8.60 8.36 1pdxA9 GLU 14 HA 0.02 0.42 1.15 -0.75 4.29 5.12 1pdxA9 GLU 14 HB2 -0.00 -0.07 0.09 -0.04 2.09 2.07 1pdxA9 GLU 14 HB3 -0.01 0.04 0.11 -0.04 1.99 2.09 1pdxA9 GLU 14 HG2 -0.02 -0.04 -0.03 -0.04 2.34 2.20 1pdxA9 GLU 14 HG3 -0.02 0.21 0.21 -0.04 2.34 2.69 1pdxA9 LEU 15 H 0.04 0.30 0.18 -0.55 8.37 8.34 1pdxA9 LEU 15 HA 0.01 0.21 0.73 -0.75 4.35 4.55 1pdxA9 LEU 15 HB2 0.07 -0.04 0.02 -0.04 1.64 1.65 1pdxA9 LEU 15 HB3 0.03 -0.09 0.06 -0.04 1.64 1.60 1pdxA9 LEU 15 HG 0.34 -0.04 -0.11 -0.04 1.64 1.79 1pdxA9 LEU 15 HD13 -0.02 0.00 -0.26 -0.04 0.93 0.61 1pdxA9 LEU 15 HD23 -0.01 0.01 -0.25 -0.04 0.89 0.61 1pdxA9 ASP 16 H 0.00 0.06 -0.05 -0.55 8.40 7.86 1pdxA9 ASP 16 HA -0.02 0.36 0.76 -0.75 4.63 4.98 1pdxA9 ASP 16 HB2 -0.01 -0.07 -0.25 -0.04 2.71 2.34 1pdxA9 ASP 16 HB3 -0.01 -0.04 0.18 -0.04 2.70 2.80 1pdxA9 VAL 17 H -0.02 0.06 -0.08 -0.55 8.24 7.65 1pdxA9 VAL 17 HA -0.00 0.01 0.69 -0.75 4.13 4.07 1pdxA9 VAL 17 HB -0.01 0.05 0.00 -0.04 2.12 2.12 1pdxA9 VAL 17 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.75 1pdxA9 VAL 17 HG23 0.02 -0.03 -0.05 -0.04 0.95 0.84 1pdxA9 ALA 18 H 0.00 0.00 0.14 -0.55 8.40 8.00 1pdxA9 ALA 18 HA 0.00 0.29 0.46 -0.75 4.34 4.35 1pdxA9 ALA 18 HB3 0.00 -0.01 0.05 -0.04 1.41 1.40 1pdxA9 ASP 19 H 0.01 0.06 0.13 -0.55 8.40 8.05 1pdxA9 ASP 19 HA 0.01 0.18 0.46 -0.75 4.63 4.53 1pdxA9 ASP 19 HB2 0.00 0.01 0.06 -0.04 2.71 2.75 1pdxA9 ASP 19 HB3 0.01 -0.05 0.16 -0.04 2.70 2.77 1pdxA9 GLY 20 H 0.01 0.16 0.11 -0.55 8.43 8.16 1pdxA9 GLY 20 HA2 0.01 -0.03 0.32 -0.51 4.01 3.79 1pdxA9 GLY 20 HA3 0.01 0.21 0.84 -0.51 4.01 4.56 1pdxA9 VAL 21 H 0.01 0.63 -0.13 -0.55 8.24 8.20 1pdxA9 VAL 21 HA 0.01 0.13 0.71 -0.75 4.13 4.22 1pdxA9 VAL 21 HB 0.01 0.04 0.04 -0.04 2.12 2.16 1pdxA9 VAL 21 HG13 0.00 0.00 -0.07 -0.04 0.97 0.86 1pdxA9 VAL 21 HG23 0.00 0.00 -0.05 -0.04 0.95 0.86 1pdxA9 SER 22 H 0.01 0.15 0.20 -0.55 8.46 8.27 1pdxA9 SER 22 HA 0.03 0.45 0.82 -0.75 4.49 5.04 1pdxA9 SER 22 HB2 0.05 -0.05 0.06 -0.04 3.95 3.96 1pdxA9 SER 22 HB3 0.03 0.13 -0.08 -0.04 3.93 3.97 1pdxA9 LEU 23 H 0.04 0.75 0.34 -0.55 8.37 8.95 1pdxA9 LEU 23 HA 0.10 -0.01 0.36 -0.75 4.35 4.05 1pdxA9 LEU 23 HB2 0.11 0.07 0.16 -0.04 1.64 1.94 1pdxA9 LEU 23 HB3 0.36 -0.04 -0.02 -0.04 1.64 1.90 1pdxA9 LEU 23 HG -0.04 0.16 0.02 -0.04 1.64 1.74 1pdxA9 LEU 23 HD13 -0.39 -0.00 -0.08 -0.04 0.93 0.41 1pdxA9 LEU 23 HD23 -0.10 -0.01 -0.01 -0.04 0.89 0.73 1pdxA9 MET 24 H 0.09 0.19 -0.58 -0.55 8.47 7.62 1pdxA9 MET 24 HA -0.02 0.04 0.36 -0.75 4.52 4.14 1pdxA9 MET 24 HB2 0.33 -0.16 -0.33 -0.04 2.15 1.95 1pdxA9 MET 24 HB3 0.12 0.07 -0.05 -0.04 2.03 2.13 1pdxA9 MET 24 HG2 0.28 0.03 -0.02 -0.04 2.63 2.89 1pdxA9 MET 24 HG3 0.12 -0.09 -0.22 -0.04 2.56 2.32 1pdxA9 MET 24 HE3 0.07 -0.00 -0.06 -0.04 2.10 2.07 1pdxA9 GLN 25 H 0.01 1.04 -0.29 -0.55 8.47 8.69 1pdxA9 GLN 25 HA 0.01 0.16 0.63 -0.75 4.36 4.41 1pdxA9 GLN 25 HB2 0.01 0.01 0.10 -0.04 2.15 2.23 1pdxA9 GLN 25 HB3 0.01 0.06 0.32 -0.04 2.02 2.37 1pdxA9 GLN 25 HG2 -0.00 -0.04 -0.09 -0.04 2.40 2.23 1pdxA9 GLN 25 HG3 -0.00 0.05 -0.15 -0.04 2.39 2.25 1pdxA9 GLN 25 HE21 0.00 0.04 -0.02 -0.04 6.97 6.96 1pdxA9 GLN 25 HE22 0.00 0.03 -0.05 -0.04 7.69 7.63 1pdxA9 ALA 26 H -0.01 0.26 0.03 -0.55 8.40 8.13 1pdxA9 ALA 26 HA -0.03 0.12 0.32 -0.75 4.34 3.99 1pdxA9 ALA 26 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1pdxA9 ALA 27 H -0.17 0.49 -0.06 -0.55 8.40 8.11 1pdxA9 ALA 27 HA -0.37 0.01 0.35 -0.75 4.34 3.58 1pdxA9 ALA 27 HB3 -1.42 0.03 0.06 -0.04 1.41 0.04 1pdxA9 VAL 28 H -0.26 0.30 -0.51 -0.55 8.24 7.22 1pdxA9 VAL 28 HA 0.02 -0.05 0.27 -0.75 4.13 3.62 1pdxA9 VAL 28 HB 0.04 0.33 0.15 -0.04 2.12 2.60 1pdxA9 VAL 28 HG13 0.02 0.02 -0.06 -0.04 0.97 0.90 1pdxA9 VAL 28 HG23 0.16 0.01 0.07 -0.04 0.95 1.16 1pdxA9 SER 29 H -0.09 0.46 -0.87 -0.55 8.46 7.41 1pdxA9 SER 29 HA -0.02 0.12 0.73 -0.75 4.49 4.57 1pdxA9 SER 29 HB2 -0.02 -0.07 0.04 -0.04 3.95 3.86 1pdxA9 SER 29 HB3 -0.04 0.14 0.26 -0.04 3.93 4.25 1pdxA9 ASN 30 H -0.08 0.36 0.13 -0.55 8.53 8.39 1pdxA9 ASN 30 HA -0.03 0.17 0.67 -0.75 4.76 4.81 1pdxA9 ASN 30 HB2 -0.09 -0.09 0.09 -0.04 2.88 2.75 1pdxA9 ASN 30 HB3 -0.04 0.02 0.10 -0.04 2.79 2.84 1pdxA9 ASN 30 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.91 1pdxA9 ASN 30 HD22 -0.02 0.08 0.03 -0.04 7.74 7.80 1pdxA9 GLY 31 H -0.05 0.14 -0.56 -0.55 8.43 7.43 1pdxA9 GLY 31 HA2 -0.01 0.06 0.11 -0.51 4.01 3.66 1pdxA9 GLY 31 HA3 -0.02 0.14 0.50 -0.51 4.01 4.12 1pdxA9 ILE 32 H -0.11 0.40 -0.14 -0.55 8.25 7.85 1pdxA9 ILE 32 HA -0.06 0.12 0.40 -0.75 4.18 3.88 1pdxA9 ILE 32 HB -0.40 -0.13 0.17 -0.04 1.89 1.48 1pdxA9 ILE 32 HG12 -0.11 0.07 -0.08 -0.04 1.49 1.32 1pdxA9 ILE 32 HG13 -0.13 0.07 -0.12 -0.04 1.21 0.99 1pdxA9 ILE 32 HG23 -0.57 -0.00 -0.20 -0.04 0.93 0.11 1pdxA9 ILE 32 HD13 -0.24 -0.04 -0.09 -0.04 0.88 0.47 1pdxA9 TYR 33 H -0.07 0.14 -0.64 -0.55 8.29 7.16 1pdxA9 TYR 33 HA -0.09 0.10 0.40 -0.75 4.56 4.22 1pdxA9 TYR 33 HB2 -0.10 -0.06 -0.06 -0.04 3.06 2.80 1pdxA9 TYR 33 HB3 -0.07 0.07 0.14 -0.04 2.98 3.08 1pdxA9 TYR 33 HD2 -0.13 0.10 -0.24 -0.04 7.15 6.84 1pdxA9 TYR 33 HE2 -0.12 -0.04 -0.11 -0.04 6.85 6.53 1pdxA9 ASP 34 H 0.05 0.62 -0.74 -0.55 8.40 7.79 1pdxA9 ASP 34 HA 0.02 0.02 0.21 -0.75 4.63 4.13 1pdxA9 ASP 34 HB2 0.01 -0.04 0.05 -0.04 2.71 2.69 1pdxA9 ASP 34 HB3 0.01 0.21 0.05 -0.04 2.70 2.93 1pdxA9 ILE 35 H -0.00 -0.10 -0.77 -0.55 8.25 6.83 1pdxA9 ILE 35 HA -0.01 0.06 0.37 -0.75 4.18 3.85 1pdxA9 ILE 35 HB -0.10 -0.01 -0.06 -0.04 1.89 1.68 1pdxA9 ILE 35 HG12 -0.03 -0.03 -0.02 -0.04 1.49 1.37 1pdxA9 ILE 35 HG13 -0.04 0.04 0.01 -0.04 1.21 1.17 1pdxA9 ILE 35 HG23 -0.04 -0.00 0.02 -0.04 0.93 0.87 1pdxA9 ILE 35 HD13 0.00 -0.00 -0.11 -0.04 0.88 0.73 1pdxA9 VAL 36 H -0.02 0.13 0.05 -0.55 8.24 7.85 1pdxA9 VAL 36 HA -0.01 0.25 0.87 -0.75 4.13 4.49 1pdxA9 VAL 36 HB -0.00 -0.02 0.13 -0.04 2.12 2.19 1pdxA9 VAL 36 HG13 0.00 0.04 -0.09 -0.04 0.97 0.89 1pdxA9 VAL 36 HG23 -0.00 -0.01 0.16 -0.04 0.95 1.06 1pdxA9 GLY 37 H -0.04 0.35 -0.20 -0.55 8.43 7.99 1pdxA9 GLY 37 HA2 -0.05 0.19 0.86 -0.51 4.01 4.51 1pdxA9 GLY 37 HA3 -0.10 0.01 0.26 -0.51 4.01 3.67 1pdxA9 ASP 38 H -0.01 0.30 -0.33 -0.55 8.40 7.80 1pdxA9 ASP 38 HA -0.00 0.12 0.90 -0.75 4.63 4.89 1pdxA9 ASP 38 HB2 0.01 -0.01 0.12 -0.04 2.71 2.78 1pdxA9 ASP 38 HB3 0.02 0.10 -0.04 -0.04 2.70 2.74 1pdxA9 CYS 39 H -0.02 0.15 -0.11 -0.55 8.50 7.98 1pdxA9 CYS 39 HA -0.00 0.27 0.50 -0.75 4.58 4.60 1pdxA9 CYS 39 HB2 -0.00 0.16 0.03 -0.04 2.97 3.11 1pdxA9 CYS 39 HB3 -0.01 0.04 -0.09 -0.04 2.97 2.86 1pdxA9 GLY 40 H 0.00 0.07 -0.73 -0.55 8.43 7.22 1pdxA9 GLY 40 HA2 0.00 0.08 0.23 -0.51 4.01 3.81 1pdxA9 GLY 40 HA3 0.00 0.21 0.49 -0.51 4.01 4.20 1pdxA9 GLY 41 H 0.00 -0.03 -0.11 -0.55 8.43 7.74 1pdxA9 GLY 41 HA2 -0.00 -0.07 0.27 -0.51 4.01 3.70 1pdxA9 GLY 41 HA3 0.00 0.16 0.32 -0.51 4.01 3.98 1pdxA9 SER 42 H -0.00 0.05 -1.06 -0.55 8.46 6.90 1pdxA9 SER 42 HA 0.00 0.15 0.44 -0.75 4.49 4.33 1pdxA9 SER 42 HB2 0.00 0.10 0.03 -0.04 3.95 4.04 1pdxA9 SER 42 HB3 0.00 -0.02 -0.06 -0.04 3.93 3.81 1pdxA9 ALA 43 H -0.01 -0.13 -0.67 -0.55 8.40 7.05 1pdxA9 ALA 43 HA -0.02 -0.09 0.23 -0.75 4.34 3.71 1pdxA9 ALA 43 HB3 -0.00 0.02 -0.13 -0.04 1.41 1.26 1pdxA9 SER 44 H -0.01 -0.12 -0.07 -0.55 8.46 7.70 1pdxA9 SER 44 HA 0.02 0.26 0.73 -0.75 4.49 4.74 1pdxA9 SER 44 HB2 0.02 0.01 0.10 -0.04 3.95 4.04 1pdxA9 SER 44 HB3 0.01 0.17 -0.22 -0.04 3.93 3.85 1pdxA9 CYS 45 H -0.04 -0.03 0.04 -0.55 8.50 7.93 1pdxA9 CYS 45 HA 0.01 0.33 0.79 -0.75 4.58 4.95 1pdxA9 CYS 45 HB2 -0.04 0.06 0.13 -0.04 2.97 3.07 1pdxA9 CYS 45 HB3 -0.02 0.02 -0.24 -0.04 2.97 2.69 1pdxA9 ALA 46 H -0.20 0.15 0.16 -0.55 8.40 7.96 1pdxA9 ALA 46 HA -0.54 0.18 0.67 -0.75 4.34 3.90 1pdxA9 ALA 46 HB3 -1.95 0.09 -0.11 -0.04 1.41 -0.60 1pdxA9 THR 47 H -0.21 -0.03 0.12 -0.55 8.28 7.61 1pdxA9 THR 47 HA -0.19 0.37 0.55 -0.75 4.39 4.36 1pdxA9 THR 47 HB -0.14 -0.02 0.08 -0.04 4.32 4.20 1pdxA9 THR 47 HG23 -0.06 0.07 -0.01 -0.04 1.22 1.18 1pdxA9 CYS 48 H -0.23 0.03 -0.77 -0.55 8.50 6.99 1pdxA9 CYS 48 HA -0.20 0.23 0.70 -0.75 4.58 4.56 1pdxA9 CYS 48 HB2 -0.08 -0.10 -0.02 -0.04 2.97 2.73 1pdxA9 CYS 48 HB3 -0.06 -0.07 -0.02 -0.04 2.97 2.78 1pdxA9 HIS 49 H -0.14 0.23 -0.34 -0.55 8.41 7.61 1pdxA9 HIS 49 HA -0.20 0.15 0.60 -0.75 4.63 4.42 1pdxA9 HIS 49 HB2 -0.35 0.05 0.15 -0.04 3.26 3.07 1pdxA9 HIS 49 HB3 -0.21 -0.05 0.17 -0.04 3.20 3.07 1pdxA9 HIS 49 HD2 0.02 0.09 -0.32 -0.04 6.97 6.72 1pdxA9 HIS 49 HE1 -0.10 0.00 -0.16 -0.04 7.75 7.45 1pdxA9 VAL 50 H -0.29 0.62 0.43 -0.55 8.24 8.45 1pdxA9 VAL 50 HA -0.13 0.15 0.63 -0.75 4.13 4.02 1pdxA9 VAL 50 HB 0.08 0.04 -0.03 -0.04 2.12 2.17 1pdxA9 VAL 50 HG13 -0.01 0.08 -0.57 -0.04 0.97 0.43 1pdxA9 VAL 50 HG23 0.03 -0.08 -0.37 -0.04 0.95 0.49 1pdxA9 TYR 51 H 0.15 0.59 0.22 -0.55 8.29 8.71 1pdxA9 TYR 51 HA -0.00 0.09 0.78 -0.75 4.56 4.68 1pdxA9 TYR 51 HB2 -0.02 0.10 0.05 -0.04 3.06 3.14 1pdxA9 TYR 51 HB3 0.00 0.01 -0.07 -0.04 2.98 2.88 1pdxA9 TYR 51 HD2 -0.10 -0.01 -0.28 -0.04 7.15 6.72 1pdxA9 TYR 51 HE2 -0.23 -0.18 -0.05 -0.04 6.85 6.35 1pdxA9 VAL 52 H 0.02 0.29 -0.08 -0.55 8.24 7.91 1pdxA9 VAL 52 HA 0.02 -0.08 0.56 -0.75 4.13 3.88 1pdxA9 VAL 52 HB 0.06 0.11 -0.01 -0.04 2.12 2.24 1pdxA9 VAL 52 HG13 0.06 0.02 -0.22 -0.04 0.97 0.79 1pdxA9 VAL 52 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 1pdxA9 ASN 53 H 0.03 0.85 0.45 -0.55 8.53 9.31 1pdxA9 ASN 53 HA 0.08 0.05 0.35 -0.75 4.76 4.49 1pdxA9 ASN 53 HB2 0.05 0.12 0.21 -0.04 2.88 3.21 1pdxA9 ASN 53 HB3 0.11 -0.11 0.30 -0.04 2.79 3.05 1pdxA9 ASN 53 HD21 0.31 0.06 0.02 -0.04 7.03 7.38 1pdxA9 ASN 53 HD22 0.26 0.08 -0.02 -0.04 7.74 8.01 1pdxA9 GLU 54 H 0.08 0.19 0.18 -0.55 8.60 8.51 1pdxA9 GLU 54 HA 0.06 0.11 0.44 -0.75 4.29 4.14 1pdxA9 GLU 54 HB2 0.03 0.04 0.12 -0.04 2.09 2.23 1pdxA9 GLU 54 HB3 0.05 0.04 0.15 -0.04 1.99 2.19 1pdxA9 GLU 54 HG2 0.05 0.02 0.10 -0.04 2.34 2.47 1pdxA9 GLU 54 HG3 0.06 -0.06 -0.03 -0.04 2.34 2.26 1pdxA9 ALA 55 H 0.18 0.04 -0.74 -0.55 8.40 7.33 1pdxA9 ALA 55 HA -0.15 0.21 0.70 -0.75 4.34 4.35 1pdxA9 ALA 55 HB3 -0.09 0.02 0.01 -0.04 1.41 1.31 1pdxA9 PHE 56 H 0.16 0.44 -0.25 -0.55 8.34 8.13 1pdxA9 PHE 56 HA -0.02 0.16 0.74 -0.75 4.62 4.74 1pdxA9 PHE 56 HB2 -0.03 0.04 -0.04 -0.04 3.15 3.07 1pdxA9 PHE 56 HB3 -0.04 -0.01 0.10 -0.04 3.06 3.07 1pdxA9 PHE 56 HD2 -0.03 -0.08 -0.10 -0.04 7.28 7.02 1pdxA9 PHE 56 HE2 -0.03 0.06 -0.25 -0.04 7.38 7.13 1pdxA9 PHE 56 HZ -0.03 0.10 -0.43 -0.04 7.32 6.92 1pdxA9 THR 57 H 0.06 0.06 -0.02 -0.55 8.28 7.84 1pdxA9 THR 57 HA 0.05 0.15 0.66 -0.75 4.39 4.49 1pdxA9 THR 57 HB 0.03 0.12 0.08 -0.04 4.32 4.52 1pdxA9 THR 57 HG23 0.08 -0.04 -0.13 -0.04 1.22 1.09 1pdxA9 ASP 58 H -0.01 0.07 -0.03 -0.55 8.40 7.88 1pdxA9 ASP 58 HA -0.01 0.20 0.62 -0.75 4.63 4.69 1pdxA9 ASP 58 HB2 -0.01 0.03 0.08 -0.04 2.71 2.76 1pdxA9 ASP 58 HB3 -0.02 -0.01 0.11 -0.04 2.70 2.74 1pdxA9 LYS 59 H -0.05 -0.15 -0.62 -0.55 8.42 7.05 1pdxA9 LYS 59 HA -0.07 0.14 0.62 -0.75 4.32 4.26 1pdxA9 LYS 59 HB2 -0.14 -0.07 0.00 -0.04 1.87 1.63 1pdxA9 LYS 59 HB3 -0.17 -0.00 -0.04 -0.04 1.79 1.54 1pdxA9 LYS 59 HG2 -0.14 -0.10 -0.38 -0.04 1.46 0.81 1pdxA9 LYS 59 HG3 -0.27 -0.18 -0.92 -0.04 1.46 0.05 1pdxA9 LYS 59 HD2 -0.31 -0.12 -0.01 -0.04 1.69 1.22 1pdxA9 LYS 59 HD3 -0.52 0.10 0.04 -0.04 1.68 1.26 1pdxA9 LYS 59 HE2 -0.17 0.00 -0.04 -0.04 2.99 2.73 1pdxA9 LYS 59 HE3 -0.13 0.00 -0.07 -0.04 2.99 2.75 1pdxA9 VAL 60 H -0.01 -0.07 -0.27 -0.55 8.24 7.35 1pdxA9 VAL 60 HA 0.01 0.02 0.42 -0.75 4.13 3.83 1pdxA9 VAL 60 HB 0.06 0.26 0.19 -0.04 2.12 2.59 1pdxA9 VAL 60 HG13 0.03 -0.01 -0.01 -0.04 0.97 0.94 1pdxA9 VAL 60 HG23 0.07 -0.07 0.13 -0.04 0.95 1.04 1pdxA9 PRO 61 HA 0.00 0.09 0.45 -0.51 4.44 4.47 1pdxA9 PRO 61 HB2 0.01 -0.01 0.06 -0.04 2.28 2.30 1pdxA9 PRO 61 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1pdxA9 PRO 61 HG2 0.01 -0.04 0.20 -0.04 2.03 2.16 1pdxA9 PRO 61 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 1pdxA9 PRO 61 HD2 0.02 0.01 0.33 -0.04 3.68 4.00 1pdxA9 PRO 61 HD3 0.01 0.16 0.24 -0.04 3.65 4.02 1pdxA9 ALA 62 H 0.00 0.19 0.15 -0.55 8.40 8.19 1pdxA9 ALA 62 HA 0.00 0.14 0.48 -0.75 4.34 4.21 1pdxA9 ALA 62 HB3 -0.00 -0.00 0.20 -0.04 1.41 1.57 1pdxA9 ALA 63 H 0.00 0.67 0.18 -0.55 8.40 8.70 1pdxA9 ALA 63 HA 0.00 -0.05 0.30 -0.75 4.34 3.84 1pdxA9 ALA 63 HB3 0.00 0.03 0.19 -0.04 1.41 1.59 1pdxA9 ASN 64 H -0.00 0.02 0.18 -0.55 8.53 8.19 1pdxA9 ASN 64 HA 0.00 0.33 0.67 -0.75 4.76 5.01 1pdxA9 ASN 64 HB2 0.00 -0.11 0.24 -0.04 2.88 2.97 1pdxA9 ASN 64 HB3 0.00 0.14 0.13 -0.04 2.79 3.02 1pdxA9 ASN 64 HD21 0.00 0.05 0.07 -0.04 7.03 7.11 1pdxA9 ASN 64 HD22 0.00 0.08 0.11 -0.04 7.74 7.88 1pdxA9 GLU 65 H 0.00 0.23 0.13 -0.55 8.60 8.41 1pdxA9 GLU 65 HA 0.00 0.09 0.20 -0.75 4.29 3.83 1pdxA9 GLU 65 HB2 0.00 0.07 0.02 -0.04 2.09 2.14 1pdxA9 GLU 65 HB3 0.00 0.05 0.12 -0.04 1.99 2.13 1pdxA9 GLU 65 HG2 0.00 -0.02 0.05 -0.04 2.34 2.33 1pdxA9 GLU 65 HG3 0.00 -0.00 -0.19 -0.04 2.34 2.11 1pdxA9 ARG 66 H -0.00 -0.04 -0.85 -0.55 8.46 7.01 1pdxA9 ARG 66 HA -0.00 0.10 0.35 -0.75 4.34 4.03 1pdxA9 ARG 66 HB2 -0.00 -0.06 0.09 -0.04 1.90 1.89 1pdxA9 ARG 66 HB3 -0.01 -0.01 0.10 -0.04 1.80 1.84 1pdxA9 ARG 66 HG2 -0.00 0.04 0.01 -0.04 1.67 1.68 1pdxA9 ARG 66 HG3 -0.00 0.00 0.02 -0.04 1.67 1.65 1pdxA9 ARG 66 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 1pdxA9 ARG 66 HD3 -0.00 0.10 -0.00 -0.04 3.22 3.28 1pdxA9 GLU 67 H -0.01 0.19 0.00 -0.55 8.60 8.24 1pdxA9 GLU 67 HA -0.03 -0.02 0.41 -0.75 4.29 3.90 1pdxA9 GLU 67 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 1pdxA9 GLU 67 HB3 -0.01 0.08 0.10 -0.04 1.99 2.13 1pdxA9 GLU 67 HG2 -0.03 -0.08 -0.23 -0.04 2.34 1.96 1pdxA9 GLU 67 HG3 -0.02 -0.10 0.02 -0.04 2.34 2.20 1pdxA9 ILE 68 H -0.01 0.50 -0.34 -0.55 8.25 7.85 1pdxA9 ILE 68 HA -0.02 0.05 0.17 -0.75 4.18 3.64 1pdxA9 ILE 68 HB -0.00 -0.06 -0.46 -0.04 1.89 1.33 1pdxA9 ILE 68 HG12 0.00 -0.00 -0.10 -0.04 1.49 1.35 1pdxA9 ILE 68 HG13 -0.00 0.02 -0.10 -0.04 1.21 1.09 1pdxA9 ILE 68 HG23 0.00 -0.00 -0.12 -0.04 0.93 0.77 1pdxA9 ILE 68 HD13 -0.00 0.06 -0.18 -0.04 0.88 0.72 1pdxA9 GLY 69 H -0.01 0.28 -1.08 -0.55 8.43 7.07 1pdxA9 GLY 69 HA2 0.00 0.13 0.78 -0.51 4.01 4.41 1pdxA9 GLY 69 HA3 0.00 0.10 0.34 -0.51 4.01 3.94 1pdxA9 MET 70 H -0.02 0.57 0.23 -0.55 8.47 8.71 1pdxA9 MET 70 HA -0.04 0.06 0.35 -0.75 4.52 4.14 1pdxA9 MET 70 HB2 -0.09 -0.08 -0.06 -0.04 2.15 1.88 1pdxA9 MET 70 HB3 -0.07 0.03 0.09 -0.04 2.03 2.04 1pdxA9 MET 70 HG2 -0.02 0.12 0.19 -0.04 2.63 2.88 1pdxA9 MET 70 HG3 -0.03 -0.02 0.21 -0.04 2.56 2.68 1pdxA9 MET 70 HE3 -0.02 -0.03 -0.17 -0.04 2.10 1.83 1pdxA9 LEU 71 H -0.05 0.47 -0.54 -0.55 8.37 7.70 1pdxA9 LEU 71 HA -0.08 -0.05 0.31 -0.75 4.35 3.77 1pdxA9 LEU 71 HB2 -0.06 -0.13 -0.22 -0.04 1.64 1.20 1pdxA9 LEU 71 HB3 -0.04 0.08 -0.09 -0.04 1.64 1.55 1pdxA9 LEU 71 HG -0.12 -0.18 -0.12 -0.04 1.64 1.17 1pdxA9 LEU 71 HD13 -0.05 0.02 -0.38 -0.04 0.93 0.47 1pdxA9 LEU 71 HD23 -0.07 -0.01 -0.13 -0.04 0.89 0.64 1pdxA9 GLU 72 H -0.02 0.21 -0.34 -0.55 8.60 7.90 1pdxA9 GLU 72 HA 0.00 -0.04 0.43 -0.75 4.29 3.93 1pdxA9 GLU 72 HB2 0.01 -0.08 0.15 -0.04 2.09 2.13 1pdxA9 GLU 72 HB3 0.00 0.31 0.39 -0.04 1.99 2.65 1pdxA9 GLU 72 HG2 0.03 -0.02 -0.10 -0.04 2.34 2.21 1pdxA9 GLU 72 HG3 0.02 -0.09 0.01 -0.04 2.34 2.24 1pdxA9 CYS 73 H -0.01 0.97 -0.31 -0.55 8.50 8.60 1pdxA9 CYS 73 HA 0.11 -0.06 0.35 -0.75 4.58 4.23 1pdxA9 CYS 73 HB2 0.01 -0.03 0.02 -0.04 2.97 2.94 1pdxA9 CYS 73 HB3 0.10 -0.04 -0.01 -0.04 2.97 2.98 1pdxA9 VAL 74 H -0.13 0.36 -0.28 -0.55 8.24 7.64 1pdxA9 VAL 74 HA -0.20 -0.13 0.36 -0.75 4.13 3.41 1pdxA9 VAL 74 HB -0.92 -0.12 0.20 -0.04 2.12 1.24 1pdxA9 VAL 74 HG13 -0.35 -0.04 0.25 -0.04 0.97 0.79 1pdxA9 VAL 74 HG23 -0.95 -0.05 -0.06 -0.04 0.95 -0.15 1pdxA9 THR 75 H 0.44 0.04 0.13 -0.55 8.28 8.34 1pdxA9 THR 75 HA 0.12 0.34 0.97 -0.75 4.39 5.06 1pdxA9 THR 75 HB 0.24 -0.12 0.20 -0.04 4.32 4.60 1pdxA9 THR 75 HG23 0.03 -0.02 0.16 -0.04 1.22 1.35 1pdxA9 ALA 76 H -0.03 0.23 -0.20 -0.55 8.40 7.85 1pdxA9 ALA 76 HA 0.14 0.28 1.07 -0.75 4.34 5.06 1pdxA9 ALA 76 HB3 0.48 -0.02 0.02 -0.04 1.41 1.84 1pdxA9 GLU 77 H 0.12 0.00 0.07 -0.55 8.60 8.25 1pdxA9 GLU 77 HA 0.04 0.12 0.36 -0.75 4.29 4.06 1pdxA9 GLU 77 HB2 -0.09 0.05 0.10 -0.04 2.09 2.12 1pdxA9 GLU 77 HB3 -0.15 -0.15 0.17 -0.04 1.99 1.81 1pdxA9 GLU 77 HG2 -1.08 -0.05 0.03 -0.04 2.34 1.20 1pdxA9 GLU 77 HG3 -0.23 0.08 0.04 -0.04 2.34 2.18 1pdxA9 LEU 78 H 0.19 0.99 0.25 -0.55 8.37 9.25 1pdxA9 LEU 78 HA 0.54 -0.11 0.33 -0.75 4.35 4.36 1pdxA9 LEU 78 HB2 0.13 0.13 0.16 -0.04 1.64 2.02 1pdxA9 LEU 78 HB3 0.11 0.00 0.03 -0.04 1.64 1.75 1pdxA9 LEU 78 HG 0.04 0.12 -0.03 -0.04 1.64 1.73 1pdxA9 LEU 78 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.91 1pdxA9 LEU 78 HD23 0.16 0.03 -0.14 -0.04 0.89 0.90 1pdxA9 LYS 79 H 0.41 0.01 0.21 -0.55 8.42 8.49 1pdxA9 LYS 79 HA 0.13 0.21 0.72 -0.75 4.32 4.63 1pdxA9 LYS 79 HB2 0.59 0.01 0.11 -0.04 1.87 2.54 1pdxA9 LYS 79 HB3 0.21 -0.30 -0.01 -0.04 1.79 1.65 1pdxA9 LYS 79 HG2 0.15 -0.03 -0.06 -0.04 1.46 1.49 1pdxA9 LYS 79 HG3 0.10 -0.01 0.05 -0.04 1.46 1.56 1pdxA9 LYS 79 HD2 0.15 0.03 -0.94 -0.04 1.69 0.89 1pdxA9 LYS 79 HD3 -0.24 0.03 -0.06 -0.04 1.68 1.37 1pdxA9 LYS 79 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1pdxA9 LYS 79 HE3 -0.04 -0.05 -0.09 -0.04 2.99 2.77 1pdxA9 PRO 80 HA 0.05 0.17 0.52 -0.51 4.44 4.67 1pdxA9 PRO 80 HB2 0.04 0.05 0.01 -0.04 2.28 2.34 1pdxA9 PRO 80 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 1pdxA9 PRO 80 HG2 0.05 0.02 0.08 -0.04 2.03 2.15 1pdxA9 PRO 80 HG3 0.04 0.08 0.09 -0.04 2.03 2.19 1pdxA9 PRO 80 HD2 0.10 0.06 0.22 -0.04 3.68 4.02 1pdxA9 PRO 80 HD3 0.07 0.22 0.21 -0.04 3.65 4.11 1pdxA9 ASN 81 H 0.09 0.09 -0.06 -0.55 8.53 8.10 1pdxA9 ASN 81 HA 0.04 0.22 0.73 -0.75 4.76 4.99 1pdxA9 ASN 81 HB2 0.06 0.03 0.09 -0.04 2.88 3.02 1pdxA9 ASN 81 HB3 0.05 -0.05 -0.00 -0.04 2.79 2.75 1pdxA9 ASN 81 HD21 0.09 0.48 -0.10 -0.04 7.03 7.46 1pdxA9 ASN 81 HD22 0.12 -0.10 -0.23 -0.04 7.74 7.49 1pdxA9 SER 82 H 0.07 0.05 -0.63 -0.55 8.46 7.41 1pdxA9 SER 82 HA -0.30 0.02 0.39 -0.75 4.49 3.85 1pdxA9 SER 82 HB2 -0.02 0.20 -0.05 -0.04 3.95 4.04 1pdxA9 SER 82 HB3 -0.26 -0.01 0.06 -0.04 3.93 3.69 1pdxA9 ARG 83 H -0.45 0.34 0.28 -0.55 8.46 8.09 1pdxA9 ARG 83 HA -0.07 0.09 0.32 -0.75 4.34 3.93 1pdxA9 ARG 83 HB2 -0.09 -0.20 -0.59 -0.04 1.90 0.97 1pdxA9 ARG 83 HB3 -0.04 -0.13 -0.33 -0.04 1.80 1.26 1pdxA9 ARG 83 HG2 -0.02 0.44 0.06 -0.04 1.67 2.11 1pdxA9 ARG 83 HG3 -0.00 -0.11 -0.08 -0.04 1.67 1.44 1pdxA9 ARG 83 HD2 -0.03 -0.39 0.07 -0.04 3.22 2.83 1pdxA9 ARG 83 HD3 -0.02 0.13 -0.01 -0.04 3.22 3.29 1pdxA9 LEU 84 H -0.04 0.20 -0.02 -0.55 8.37 7.97 1pdxA9 LEU 84 HA -0.06 0.42 0.81 -0.75 4.35 4.77 1pdxA9 LEU 84 HB2 -0.04 -0.01 0.10 -0.04 1.64 1.66 1pdxA9 LEU 84 HB3 -0.03 -0.12 0.07 -0.04 1.64 1.52 1pdxA9 LEU 84 HG -0.06 -0.01 -0.03 -0.04 1.64 1.50 1pdxA9 LEU 84 HD13 -0.09 -0.05 -0.15 -0.04 0.93 0.60 1pdxA9 LEU 84 HD23 -0.09 0.05 -0.58 -0.04 0.89 0.23 1pdxA9 CYS 85 H -0.02 1.06 0.17 -0.55 8.50 9.16 1pdxA9 CYS 85 HA 0.14 0.00 0.23 -0.75 4.58 4.21 1pdxA9 CYS 85 HB2 0.51 -0.03 -0.02 -0.04 2.97 3.38 1pdxA9 CYS 85 HB3 0.02 0.18 0.00 -0.04 2.97 3.14 1pdxA9 CYS 86 H 0.01 0.03 -0.65 -0.55 8.50 7.35 1pdxA9 CYS 86 HA 0.06 0.05 0.57 -0.75 4.58 4.50 1pdxA9 CYS 86 HB2 0.02 -0.01 0.17 -0.04 2.97 3.10 1pdxA9 CYS 86 HB3 0.02 0.03 0.05 -0.04 2.97 3.03 1pdxA9 GLN 87 H 0.03 0.68 -0.29 -0.55 8.47 8.34 1pdxA9 GLN 87 HA 0.01 0.20 0.90 -0.75 4.36 4.72 1pdxA9 GLN 87 HB2 -0.00 -0.07 0.01 -0.04 2.15 2.04 1pdxA9 GLN 87 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 1pdxA9 GLN 87 HG2 -0.00 -0.17 0.12 -0.04 2.40 2.30 1pdxA9 GLN 87 HG3 0.00 0.04 0.22 -0.04 2.39 2.61 1pdxA9 GLN 87 HE21 0.00 0.07 0.06 -0.04 6.97 7.07 1pdxA9 GLN 87 HE22 0.00 -0.04 0.09 -0.04 7.69 7.70 1pdxA9 ILE 88 H 0.04 0.15 -0.12 -0.55 8.25 7.77 1pdxA9 ILE 88 HA 0.02 0.34 0.98 -0.75 4.18 4.77 1pdxA9 ILE 88 HB 0.05 -0.07 0.07 -0.04 1.89 1.90 1pdxA9 ILE 88 HG12 0.02 0.15 -0.22 -0.04 1.49 1.40 1pdxA9 ILE 88 HG13 0.02 -0.10 -0.17 -0.04 1.21 0.93 1pdxA9 ILE 88 HG23 0.01 -0.04 -0.08 -0.04 0.93 0.78 1pdxA9 ILE 88 HD13 0.04 0.01 -0.03 -0.04 0.88 0.86 1pdxA9 ILE 89 H 0.02 0.26 0.12 -0.55 8.25 8.09 1pdxA9 ILE 89 HA 0.02 0.34 0.73 -0.75 4.18 4.52 1pdxA9 ILE 89 HB 0.01 0.01 0.13 -0.04 1.89 2.00 1pdxA9 ILE 89 HG12 0.01 0.02 -0.10 -0.04 1.49 1.37 1pdxA9 ILE 89 HG13 0.01 0.04 -0.38 -0.04 1.21 0.84 1pdxA9 ILE 89 HG23 0.01 0.04 -0.16 -0.04 0.93 0.78 1pdxA9 ILE 89 HD13 0.02 -0.02 -0.46 -0.04 0.88 0.38 1pdxA9 MET 90 H 0.01 0.57 0.25 -0.55 8.47 8.76 1pdxA9 MET 90 HA 0.03 0.00 0.52 -0.75 4.52 4.32 1pdxA9 MET 90 HB2 -0.00 -0.16 0.03 -0.04 2.15 1.97 1pdxA9 MET 90 HB3 0.00 0.27 -0.34 -0.04 2.03 1.92 1pdxA9 MET 90 HG2 -0.04 -0.16 -0.11 -0.04 2.63 2.28 1pdxA9 MET 90 HG3 0.00 0.13 -0.13 -0.04 2.56 2.52 1pdxA9 MET 90 HE3 0.12 0.05 0.09 -0.04 2.10 2.32 1pdxA9 THR 91 H 0.05 0.10 0.15 -0.55 8.28 8.03 1pdxA9 THR 91 HA 0.01 0.14 0.74 -0.75 4.39 4.52 1pdxA9 THR 91 HB 0.01 0.07 0.14 -0.04 4.32 4.49 1pdxA9 THR 91 HG23 0.02 0.04 -0.04 -0.04 1.22 1.20 1pdxA9 PRO 92 HA 0.02 0.22 0.47 -0.51 4.44 4.64 1pdxA9 PRO 92 HB2 0.01 0.06 0.08 -0.04 2.28 2.39 1pdxA9 PRO 92 HB3 0.01 0.06 0.14 -0.04 2.02 2.18 1pdxA9 PRO 92 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 1pdxA9 PRO 92 HG3 0.00 0.06 0.11 -0.04 2.03 2.17 1pdxA9 PRO 92 HD2 0.01 0.09 0.23 -0.04 3.68 3.96 1pdxA9 PRO 92 HD3 0.01 0.13 0.27 -0.04 3.65 4.02 1pdxA9 GLU 93 H 0.01 0.01 -0.29 -0.55 8.60 7.78 1pdxA9 GLU 93 HA 0.00 0.22 0.73 -0.75 4.29 4.49 1pdxA9 GLU 93 HB2 -0.04 0.06 -0.09 -0.04 2.09 1.97 1pdxA9 GLU 93 HB3 -0.02 0.04 0.06 -0.04 1.99 2.03 1pdxA9 GLU 93 HG2 -0.00 -0.11 0.06 -0.04 2.34 2.25 1pdxA9 GLU 93 HG3 -0.01 0.00 -0.01 -0.04 2.34 2.28 1pdxA9 LEU 94 H 0.04 -0.07 -0.28 -0.55 8.37 7.50 1pdxA9 LEU 94 HA 0.05 0.21 0.47 -0.75 4.35 4.33 1pdxA9 LEU 94 HB2 0.12 -0.11 0.12 -0.04 1.64 1.73 1pdxA9 LEU 94 HB3 0.46 -0.03 0.19 -0.04 1.64 2.22 1pdxA9 LEU 94 HG -0.04 -0.08 -0.18 -0.04 1.64 1.30 1pdxA9 LEU 94 HD13 0.02 0.00 -0.25 -0.04 0.93 0.66 1pdxA9 LEU 94 HD23 -0.45 -0.01 0.04 -0.04 0.89 0.43 1pdxA9 ASP 95 H 0.08 0.20 -1.05 -0.55 8.40 7.09 1pdxA9 ASP 95 HA 0.05 -0.09 0.53 -0.75 4.63 4.36 1pdxA9 ASP 95 HB2 0.03 -0.04 0.09 -0.04 2.71 2.74 1pdxA9 ASP 95 HB3 0.03 0.13 0.07 -0.04 2.70 2.89 1pdxA9 GLY 96 H -0.04 0.51 0.44 -0.55 8.43 8.79 1pdxA9 GLY 96 HA2 -0.09 -0.06 0.14 -0.51 4.01 3.48 1pdxA9 GLY 96 HA3 0.03 0.20 0.82 -0.51 4.01 4.56 1pdxA9 ILE 97 H -0.37 0.29 0.25 -0.55 8.25 7.86 1pdxA9 ILE 97 HA -4.28 -0.01 0.31 -0.75 4.18 -0.56 1pdxA9 ILE 97 HB -0.33 0.08 0.15 -0.04 1.89 1.75 1pdxA9 ILE 97 HG12 -0.24 0.00 -0.11 -0.04 1.49 1.10 1pdxA9 ILE 97 HG13 -0.49 -0.16 -0.44 -0.04 1.21 0.08 1pdxA9 ILE 97 HG23 -0.29 -0.03 0.26 -0.04 0.93 0.82 1pdxA9 ILE 97 HD13 -0.46 -0.00 -0.20 -0.04 0.88 0.17 1pdxA9 VAL 98 H -0.84 0.07 0.13 -0.55 8.24 7.05 1pdxA9 VAL 98 HA -0.26 0.40 0.98 -0.75 4.13 4.50 1pdxA9 VAL 98 HB -0.07 -0.18 0.23 -0.04 2.12 2.07 1pdxA9 VAL 98 HG13 -0.06 0.04 0.02 -0.04 0.97 0.93 1pdxA9 VAL 98 HG23 -0.17 0.04 -0.05 -0.04 0.95 0.73 1pdxA9 VAL 99 H -0.22 0.49 0.02 -0.55 8.24 7.99 1pdxA9 VAL 99 HA -0.04 0.06 0.84 -0.75 4.13 4.24 1pdxA9 VAL 99 HB 0.11 -0.07 -0.03 -0.04 2.12 2.09 1pdxA9 VAL 99 HG13 0.03 0.00 -0.16 -0.04 0.97 0.81 1pdxA9 VAL 99 HG23 -0.78 0.02 -0.31 -0.04 0.95 -0.17 1pdxA9 ASP 100 H 0.10 0.43 0.12 -0.55 8.40 8.50 1pdxA9 ASP 100 HA 0.07 0.14 0.96 -0.75 4.63 5.05 1pdxA9 ASP 100 HB2 0.12 0.34 0.12 -0.04 2.71 3.25 1pdxA9 ASP 100 HB3 0.08 -0.05 -0.08 -0.04 2.70 2.61 1pdxA9 VAL 101 H 0.11 0.34 -0.11 -0.55 8.24 8.03 1pdxA9 VAL 101 HA 0.11 0.09 0.81 -0.75 4.13 4.38 1pdxA9 VAL 101 HB 0.20 -0.11 0.28 -0.04 2.12 2.44 1pdxA9 VAL 101 HG13 0.26 0.02 -0.07 -0.04 0.97 1.15 1pdxA9 VAL 101 HG23 0.15 -0.08 -0.04 -0.04 0.95 0.94 1pdxA9 PRO 102 HA -0.08 0.17 0.48 -0.51 4.44 4.50 1pdxA9 PRO 102 HB2 0.17 -0.24 -0.11 -0.04 2.28 2.06 1pdxA9 PRO 102 HB3 0.11 0.08 -0.09 -0.04 2.02 2.08 1pdxA9 PRO 102 HG2 -0.04 0.01 -0.33 -0.04 2.03 1.63 1pdxA9 PRO 102 HG3 -1.07 0.05 -0.31 -0.04 2.03 0.66 1pdxA9 PRO 102 HD2 -0.06 0.13 0.12 -0.04 3.68 3.84 1pdxA9 PRO 102 HD3 -0.04 0.14 0.23 -0.04 3.65 3.94 1pdxA9 ASP 103 H -0.06 0.11 0.14 -0.55 8.40 8.04 1pdxA9 ASP 103 HA -0.55 0.16 0.63 -0.75 4.63 4.11 1pdxA9 ASP 103 HB2 -0.05 0.05 0.09 -0.04 2.71 2.75 1pdxA9 ASP 103 HB3 -0.06 0.02 0.08 -0.04 2.70 2.70 1pdxA9 ARG 104 H 0.07 -0.04 -0.17 -0.55 8.46 7.77 1pdxA9 ARG 104 HA 0.12 0.24 0.79 -0.75 4.34 4.74 1pdxA9 ARG 104 HB2 0.20 -0.12 -0.15 -0.04 1.90 1.80 1pdxA9 ARG 104 HB3 0.20 0.07 0.08 -0.04 1.80 2.10 1pdxA9 ARG 104 HG2 0.06 -0.24 -0.22 -0.04 1.67 1.23 1pdxA9 ARG 104 HG3 0.10 -0.03 0.18 -0.04 1.67 1.88 1pdxA9 ARG 104 HD2 0.04 -0.04 -0.00 -0.04 3.22 3.18 1pdxA9 ARG 104 HD3 0.06 0.18 0.11 -0.04 3.22 3.54 1pdxA9 GLN 105 H 0.05 0.33 -0.43 -0.55 8.47 7.88 1pdxA9 GLN 105 HA 0.20 0.13 0.66 -0.75 4.36 4.60 1pdxA9 GLN 105 HB2 -0.05 0.05 0.15 -0.04 2.15 2.27 1pdxA9 GLN 105 HB3 -0.02 0.06 -0.08 -0.04 2.02 1.95 1pdxA9 GLN 105 HG2 0.02 -0.03 -0.10 -0.04 2.40 2.24 1pdxA9 GLN 105 HG3 -0.02 -0.02 0.07 -0.04 2.39 2.38 1pdxA9 GLN 105 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.91 1pdxA9 GLN 105 HE22 0.11 -0.02 -0.00 -0.04 7.69 7.73 1pdxA9 TRP 106 H 0.21 0.22 -0.71 -0.55 7.97 7.14 1pdxA9 TRP 106 HA -0.01 0.10 0.20 -0.75 4.62 4.15 1pdxA9 TRP 106 HB2 -0.02 0.03 0.01 -0.04 3.23 3.21 1pdxA9 TRP 106 HB3 -0.01 -0.01 -0.04 -0.04 3.23 3.13 1pdxA9 TRP 106 HD1 -0.05 0.02 0.05 -0.04 7.22 7.20 1pdxA9 TRP 106 HE1 -0.10 0.12 0.10 -0.04 10.20 10.28 1pdxA9 TRP 106 HE3 -0.02 -0.02 -0.04 -0.04 7.59 7.47 1pdxA9 TRP 106 HZ2 -0.05 0.25 -0.28 -0.04 7.44 7.32 1pdxA9 TRP 106 HZ3 -0.02 -0.04 -0.09 -0.04 7.13 6.94 1pdxA9 TRP 106 HH2 -0.03 0.02 -0.15 -0.04 7.19 6.99