============================================================================= 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 5.649 -1.167 -1.972 -99.200 -91.000 HIS 8 0.900 2.194 7.384 -10.330 -99.200 -91.000 TYR 33 0.840 5.233 4.091 0.477 -99.200 -91.000 HIS 49 0.900 -5.115 7.101 -3.402 -99.200 -91.000 TYR 51 0.840 -6.148 3.093 -5.482 -99.200 -91.000 PHE 56 1.000 -0.342 -10.269 -3.273 -99.200 -91.000 TRP 106 1.040 -6.412 13.636 -1.062 -99.200 -91.000 TRP6 106 1.020 -6.404 14.431 1.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pdxA4 SER 1 HA 0.02 -0.11 0.11 -0.75 4.49 3.76 1pdxA4 SER 1 HB2 0.04 0.12 -0.32 -0.04 3.95 3.76 1pdxA4 SER 1 HB3 0.02 -0.13 -0.37 -0.04 3.93 3.41 1pdxA4 LYS 2 H 0.01 -0.05 0.13 -0.55 8.42 7.95 1pdxA4 LYS 2 HA -0.03 0.22 0.57 -0.75 4.32 4.33 1pdxA4 LYS 2 HB2 -0.01 -0.07 -0.24 -0.04 1.87 1.51 1pdxA4 LYS 2 HB3 -0.04 0.06 -0.07 -0.04 1.79 1.69 1pdxA4 LYS 2 HG2 -0.01 0.06 -0.05 -0.04 1.46 1.42 1pdxA4 LYS 2 HG3 0.00 0.02 -0.09 -0.04 1.46 1.35 1pdxA4 LYS 2 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.59 1pdxA4 LYS 2 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.63 1pdxA4 LYS 2 HE2 0.00 0.03 -0.07 -0.04 2.99 2.91 1pdxA4 LYS 2 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 1pdxA4 VAL 3 H -0.06 0.48 0.14 -0.55 8.24 8.25 1pdxA4 VAL 3 HA -0.27 0.17 0.82 -0.75 4.13 4.10 1pdxA4 VAL 3 HB -0.05 -0.13 -0.10 -0.04 2.12 1.80 1pdxA4 VAL 3 HG13 -0.42 -0.03 -0.18 -0.04 0.97 0.30 1pdxA4 VAL 3 HG23 -0.11 0.08 -0.25 -0.04 0.95 0.63 1pdxA4 VAL 4 H -0.37 0.44 0.06 -0.55 8.24 7.81 1pdxA4 VAL 4 HA -0.04 0.35 0.96 -0.75 4.13 4.65 1pdxA4 VAL 4 HB -0.16 0.03 0.25 -0.04 2.12 2.19 1pdxA4 VAL 4 HG13 -0.04 -0.03 0.02 -0.04 0.97 0.88 1pdxA4 VAL 4 HG23 -0.09 -0.05 -0.31 -0.04 0.95 0.46 1pdxA4 TYR 5 H 0.26 0.08 -0.02 -0.55 8.29 8.06 1pdxA4 TYR 5 HA -0.06 -0.12 0.50 -0.75 4.56 4.12 1pdxA4 TYR 5 HB2 -0.07 -0.01 0.04 -0.04 3.06 2.98 1pdxA4 TYR 5 HB3 -0.04 0.11 -0.06 -0.04 2.98 2.96 1pdxA4 TYR 5 HD2 -0.10 0.03 -0.09 -0.04 7.15 6.95 1pdxA4 TYR 5 HE2 -0.19 -0.06 -0.14 -0.04 6.85 6.42 1pdxA4 VAL 6 H 0.06 0.41 0.14 -0.55 8.24 8.30 1pdxA4 VAL 6 HA 0.02 0.12 0.70 -0.75 4.13 4.21 1pdxA4 VAL 6 HB 0.03 0.01 0.44 -0.04 2.12 2.56 1pdxA4 VAL 6 HG13 0.01 0.04 -0.07 -0.04 0.97 0.91 1pdxA4 VAL 6 HG23 -0.02 -0.03 0.01 -0.04 0.95 0.86 1pdxA4 SER 7 H -0.01 0.14 -0.09 -0.55 8.46 7.96 1pdxA4 SER 7 HA 0.05 0.18 0.77 -0.75 4.49 4.74 1pdxA4 SER 7 HB2 -0.46 -0.14 0.25 -0.04 3.95 3.55 1pdxA4 SER 7 HB3 -0.11 0.22 0.11 -0.04 3.93 4.11 1pdxA4 HIS 8 H -0.91 0.09 0.19 -0.55 8.41 7.23 1pdxA4 HIS 8 HA 0.00 0.35 0.78 -0.75 4.63 5.02 1pdxA4 HIS 8 HB2 0.01 -0.00 -0.02 -0.04 3.26 3.21 1pdxA4 HIS 8 HB3 0.01 -0.07 -0.02 -0.04 3.20 3.08 1pdxA4 HIS 8 HD2 0.02 -0.00 0.03 -0.04 6.97 6.97 1pdxA4 HIS 8 HE1 0.03 0.02 -0.03 -0.04 7.75 7.73 1pdxA4 ASP 9 H -0.16 -0.02 0.10 -0.55 8.40 7.78 1pdxA4 ASP 9 HA 0.01 0.22 0.63 -0.75 4.63 4.74 1pdxA4 ASP 9 HB2 -0.02 0.07 0.15 -0.04 2.71 2.87 1pdxA4 ASP 9 HB3 -0.04 -0.01 0.10 -0.04 2.70 2.72 1pdxA4 GLY 10 H -0.03 0.06 -0.62 -0.55 8.43 7.29 1pdxA4 GLY 10 HA2 -0.01 0.06 0.19 -0.51 4.01 3.74 1pdxA4 GLY 10 HA3 -0.01 0.23 0.71 -0.51 4.01 4.43 1pdxA4 THR 11 H -0.06 -0.08 -0.20 -0.55 8.28 7.40 1pdxA4 THR 11 HA -0.03 0.12 0.51 -0.75 4.39 4.24 1pdxA4 THR 11 HB -0.08 -0.13 0.12 -0.04 4.32 4.19 1pdxA4 THR 11 HG23 -0.06 0.04 -0.14 -0.04 1.22 1.02 1pdxA4 ARG 12 H -0.01 0.13 0.22 -0.55 8.46 8.24 1pdxA4 ARG 12 HA 0.02 0.26 1.08 -0.75 4.34 4.95 1pdxA4 ARG 12 HB2 -0.00 0.03 -0.01 -0.04 1.90 1.87 1pdxA4 ARG 12 HB3 0.00 0.11 -0.24 -0.04 1.80 1.63 1pdxA4 ARG 12 HG2 -0.02 -0.01 -0.04 -0.04 1.67 1.56 1pdxA4 ARG 12 HG3 -0.01 0.04 -0.33 -0.04 1.67 1.33 1pdxA4 ARG 12 HD2 -0.01 0.07 0.15 -0.04 3.22 3.38 1pdxA4 ARG 12 HD3 -0.01 -0.05 0.08 -0.04 3.22 3.20 1pdxA4 ARG 13 H 0.06 0.38 0.22 -0.55 8.46 8.57 1pdxA4 ARG 13 HA 0.01 0.18 0.74 -0.75 4.34 4.51 1pdxA4 ARG 13 HB2 0.05 -0.10 -0.02 -0.04 1.90 1.79 1pdxA4 ARG 13 HB3 -0.02 0.09 0.01 -0.04 1.80 1.85 1pdxA4 ARG 13 HG2 0.14 0.16 0.13 -0.04 1.67 2.07 1pdxA4 ARG 13 HG3 -0.05 -0.10 -0.07 -0.04 1.67 1.40 1pdxA4 ARG 13 HD2 0.00 0.08 -0.84 -0.04 3.22 2.42 1pdxA4 ARG 13 HD3 0.03 0.06 -0.28 -0.04 3.22 2.98 1pdxA4 GLU 14 H 0.02 0.18 0.08 -0.55 8.60 8.33 1pdxA4 GLU 14 HA 0.01 0.47 1.14 -0.75 4.29 5.15 1pdxA4 GLU 14 HB2 -0.00 -0.03 0.19 -0.04 2.09 2.21 1pdxA4 GLU 14 HB3 -0.02 0.03 0.11 -0.04 1.99 2.08 1pdxA4 GLU 14 HG2 -0.01 0.29 -0.53 -0.04 2.34 2.05 1pdxA4 GLU 14 HG3 -0.00 -0.11 -0.39 -0.04 2.34 1.79 1pdxA4 LEU 15 H 0.05 0.27 0.16 -0.55 8.37 8.30 1pdxA4 LEU 15 HA 0.02 0.21 0.69 -0.75 4.35 4.51 1pdxA4 LEU 15 HB2 0.08 -0.05 -0.01 -0.04 1.64 1.62 1pdxA4 LEU 15 HB3 0.04 -0.09 0.04 -0.04 1.64 1.60 1pdxA4 LEU 15 HG 0.35 -0.03 -0.10 -0.04 1.64 1.81 1pdxA4 LEU 15 HD13 -0.01 -0.00 -0.30 -0.04 0.93 0.58 1pdxA4 LEU 15 HD23 -0.01 0.01 -0.22 -0.04 0.89 0.64 1pdxA4 ASP 16 H 0.01 0.08 -0.06 -0.55 8.40 7.88 1pdxA4 ASP 16 HA -0.01 0.31 0.73 -0.75 4.63 4.91 1pdxA4 ASP 16 HB2 -0.00 -0.04 -0.22 -0.04 2.71 2.41 1pdxA4 ASP 16 HB3 -0.00 -0.04 0.17 -0.04 2.70 2.79 1pdxA4 VAL 17 H -0.01 0.10 -0.11 -0.55 8.24 7.67 1pdxA4 VAL 17 HA 0.01 -0.03 0.60 -0.75 4.13 3.96 1pdxA4 VAL 17 HB -0.03 0.07 0.03 -0.04 2.12 2.16 1pdxA4 VAL 17 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.69 1pdxA4 VAL 17 HG23 0.03 -0.06 -0.10 -0.04 0.95 0.79 1pdxA4 ALA 18 H 0.01 0.01 0.12 -0.55 8.40 7.99 1pdxA4 ALA 18 HA 0.01 0.31 0.43 -0.75 4.34 4.34 1pdxA4 ALA 18 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 1pdxA4 ASP 19 H 0.01 0.09 0.13 -0.55 8.40 8.08 1pdxA4 ASP 19 HA 0.01 0.27 0.59 -0.75 4.63 4.76 1pdxA4 ASP 19 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 1pdxA4 ASP 19 HB3 0.01 -0.05 0.20 -0.04 2.70 2.81 1pdxA4 GLY 20 H 0.01 0.20 0.17 -0.55 8.43 8.27 1pdxA4 GLY 20 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 1pdxA4 GLY 20 HA3 0.01 0.24 0.91 -0.51 4.01 4.65 1pdxA4 VAL 21 H 0.01 0.61 -0.13 -0.55 8.24 8.19 1pdxA4 VAL 21 HA 0.01 0.17 0.82 -0.75 4.13 4.38 1pdxA4 VAL 21 HB 0.01 0.09 0.10 -0.04 2.12 2.28 1pdxA4 VAL 21 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 1pdxA4 VAL 21 HG23 0.01 0.02 -0.08 -0.04 0.95 0.86 1pdxA4 SER 22 H 0.03 0.16 0.19 -0.55 8.46 8.29 1pdxA4 SER 22 HA 0.03 0.52 0.95 -0.75 4.49 5.24 1pdxA4 SER 22 HB2 0.06 -0.13 -0.02 -0.04 3.95 3.81 1pdxA4 SER 22 HB3 0.03 0.15 -0.08 -0.04 3.93 3.99 1pdxA4 LEU 23 H 0.04 0.68 0.29 -0.55 8.37 8.83 1pdxA4 LEU 23 HA 0.13 -0.00 0.32 -0.75 4.35 4.05 1pdxA4 LEU 23 HB2 0.08 0.05 0.14 -0.04 1.64 1.87 1pdxA4 LEU 23 HB3 0.27 -0.02 -0.03 -0.04 1.64 1.82 1pdxA4 LEU 23 HG -0.06 0.14 0.00 -0.04 1.64 1.67 1pdxA4 LEU 23 HD13 -0.36 0.00 -0.10 -0.04 0.93 0.43 1pdxA4 LEU 23 HD23 -0.21 -0.01 -0.03 -0.04 0.89 0.61 1pdxA4 MET 24 H 0.11 0.20 -0.75 -0.55 8.47 7.48 1pdxA4 MET 24 HA 0.22 0.07 0.35 -0.75 4.52 4.42 1pdxA4 MET 24 HB2 0.29 -0.17 -0.32 -0.04 2.15 1.91 1pdxA4 MET 24 HB3 0.13 0.09 -0.37 -0.04 2.03 1.83 1pdxA4 MET 24 HG2 0.24 0.06 0.05 -0.04 2.63 2.94 1pdxA4 MET 24 HG3 0.09 -0.08 -0.01 -0.04 2.56 2.52 1pdxA4 MET 24 HE3 0.06 0.01 -0.03 -0.04 2.10 2.10 1pdxA4 GLN 25 H 0.05 1.07 -0.33 -0.55 8.47 8.72 1pdxA4 GLN 25 HA 0.04 0.18 0.68 -0.75 4.36 4.51 1pdxA4 GLN 25 HB2 0.03 0.01 0.08 -0.04 2.15 2.24 1pdxA4 GLN 25 HB3 0.03 0.01 0.32 -0.04 2.02 2.34 1pdxA4 GLN 25 HG2 0.01 -0.03 -0.09 -0.04 2.40 2.26 1pdxA4 GLN 25 HG3 0.02 0.05 -0.12 -0.04 2.39 2.30 1pdxA4 GLN 25 HE21 0.01 0.04 -0.00 -0.04 6.97 6.97 1pdxA4 GLN 25 HE22 0.01 0.02 -0.04 -0.04 7.69 7.65 1pdxA4 ALA 26 H 0.02 0.27 0.00 -0.55 8.40 8.15 1pdxA4 ALA 26 HA -0.01 0.13 0.33 -0.75 4.34 4.04 1pdxA4 ALA 26 HB3 0.03 -0.00 -0.00 -0.04 1.41 1.39 1pdxA4 ALA 27 H -0.10 0.46 -0.14 -0.55 8.40 8.08 1pdxA4 ALA 27 HA -0.37 0.02 0.32 -0.75 4.34 3.56 1pdxA4 ALA 27 HB3 -1.19 0.02 0.06 -0.04 1.41 0.26 1pdxA4 VAL 28 H -0.11 0.28 -0.51 -0.55 8.24 7.35 1pdxA4 VAL 28 HA 0.04 -0.01 0.17 -0.75 4.13 3.58 1pdxA4 VAL 28 HB 0.10 0.22 0.11 -0.04 2.12 2.52 1pdxA4 VAL 28 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 1pdxA4 VAL 28 HG23 0.12 0.02 0.05 -0.04 0.95 1.10 1pdxA4 SER 29 H -0.05 0.40 -1.01 -0.55 8.46 7.25 1pdxA4 SER 29 HA -0.01 0.13 0.74 -0.75 4.49 4.59 1pdxA4 SER 29 HB2 -0.01 -0.06 0.03 -0.04 3.95 3.88 1pdxA4 SER 29 HB3 -0.02 0.12 0.22 -0.04 3.93 4.21 1pdxA4 ASN 30 H -0.06 0.39 0.17 -0.55 8.53 8.48 1pdxA4 ASN 30 HA -0.02 0.18 0.68 -0.75 4.76 4.84 1pdxA4 ASN 30 HB2 -0.08 -0.10 0.06 -0.04 2.88 2.72 1pdxA4 ASN 30 HB3 -0.04 0.03 0.09 -0.04 2.79 2.83 1pdxA4 ASN 30 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.92 1pdxA4 ASN 30 HD22 -0.01 0.09 0.02 -0.04 7.74 7.80 1pdxA4 GLY 31 H -0.04 0.15 -0.46 -0.55 8.43 7.53 1pdxA4 GLY 31 HA2 -0.02 0.04 0.11 -0.51 4.01 3.63 1pdxA4 GLY 31 HA3 -0.02 0.18 0.61 -0.51 4.01 4.27 1pdxA4 ILE 32 H -0.12 0.49 -0.06 -0.55 8.25 8.01 1pdxA4 ILE 32 HA -0.10 0.15 0.47 -0.75 4.18 3.96 1pdxA4 ILE 32 HB -0.43 -0.23 0.17 -0.04 1.89 1.36 1pdxA4 ILE 32 HG12 -0.15 0.09 -0.11 -0.04 1.49 1.28 1pdxA4 ILE 32 HG13 -0.15 0.06 -0.15 -0.04 1.21 0.93 1pdxA4 ILE 32 HG23 -0.73 0.01 -0.17 -0.04 0.93 -0.00 1pdxA4 ILE 32 HD13 -0.29 -0.04 -0.08 -0.04 0.88 0.43 1pdxA4 TYR 33 H -0.10 0.04 -0.66 -0.55 8.29 7.03 1pdxA4 TYR 33 HA -0.09 0.11 0.42 -0.75 4.56 4.25 1pdxA4 TYR 33 HB2 -0.10 -0.10 -0.07 -0.04 3.06 2.75 1pdxA4 TYR 33 HB3 -0.06 0.15 0.17 -0.04 2.98 3.20 1pdxA4 TYR 33 HD2 -0.09 0.17 -0.10 -0.04 7.15 7.08 1pdxA4 TYR 33 HE2 -0.04 -0.06 -0.09 -0.04 6.85 6.62 1pdxA4 ASP 34 H 0.05 0.60 -0.64 -0.55 8.40 7.86 1pdxA4 ASP 34 HA 0.02 0.02 0.13 -0.75 4.63 4.05 1pdxA4 ASP 34 HB2 0.01 -0.04 -0.03 -0.04 2.71 2.60 1pdxA4 ASP 34 HB3 0.01 0.12 0.01 -0.04 2.70 2.80 1pdxA4 ILE 35 H -0.00 -0.02 -0.57 -0.55 8.25 7.11 1pdxA4 ILE 35 HA -0.02 0.03 0.43 -0.75 4.18 3.86 1pdxA4 ILE 35 HB -0.09 -0.01 0.05 -0.04 1.89 1.80 1pdxA4 ILE 35 HG12 -0.01 -0.02 -0.03 -0.04 1.49 1.39 1pdxA4 ILE 35 HG13 -0.03 0.04 0.01 -0.04 1.21 1.18 1pdxA4 ILE 35 HG23 -0.07 -0.03 -0.12 -0.04 0.93 0.67 1pdxA4 ILE 35 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 1pdxA4 VAL 36 H -0.02 0.13 0.12 -0.55 8.24 7.93 1pdxA4 VAL 36 HA -0.01 0.23 0.61 -0.75 4.13 4.20 1pdxA4 VAL 36 HB -0.00 0.12 0.13 -0.04 2.12 2.32 1pdxA4 VAL 36 HG13 -0.01 -0.01 0.11 -0.04 0.97 1.01 1pdxA4 VAL 36 HG23 -0.00 -0.02 0.09 -0.04 0.95 0.98 1pdxA4 GLY 37 H -0.07 0.41 -0.46 -0.55 8.43 7.76 1pdxA4 GLY 37 HA2 -0.04 0.15 0.53 -0.51 4.01 4.14 1pdxA4 GLY 37 HA3 -0.08 -0.04 0.29 -0.51 4.01 3.67 1pdxA4 ASP 38 H -0.02 0.55 -0.18 -0.55 8.40 8.20 1pdxA4 ASP 38 HA -0.02 0.08 0.73 -0.75 4.63 4.67 1pdxA4 ASP 38 HB2 -0.01 0.11 0.15 -0.04 2.71 2.92 1pdxA4 ASP 38 HB3 -0.00 -0.05 0.10 -0.04 2.70 2.70 1pdxA4 CYS 39 H -0.03 0.29 -0.02 -0.55 8.50 8.18 1pdxA4 CYS 39 HA -0.02 0.19 0.24 -0.75 4.58 4.24 1pdxA4 CYS 39 HB2 -0.02 -0.16 0.01 -0.04 2.97 2.75 1pdxA4 CYS 39 HB3 -0.04 0.09 -0.03 -0.04 2.97 2.95 1pdxA4 GLY 40 H -0.01 -0.02 -0.75 -0.55 8.43 7.11 1pdxA4 GLY 40 HA2 -0.00 0.03 0.23 -0.51 4.01 3.75 1pdxA4 GLY 40 HA3 -0.00 0.16 0.31 -0.51 4.01 3.97 1pdxA4 GLY 41 H -0.01 -0.01 -0.20 -0.55 8.43 7.66 1pdxA4 GLY 41 HA2 -0.01 -0.07 0.26 -0.51 4.01 3.68 1pdxA4 GLY 41 HA3 -0.00 0.12 0.37 -0.51 4.01 3.99 1pdxA4 SER 42 H -0.01 0.12 -0.56 -0.55 8.46 7.46 1pdxA4 SER 42 HA -0.00 0.19 0.64 -0.75 4.49 4.56 1pdxA4 SER 42 HB2 -0.00 0.11 0.01 -0.04 3.95 4.03 1pdxA4 SER 42 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.92 1pdxA4 ALA 43 H -0.01 -0.04 -0.42 -0.55 8.40 7.37 1pdxA4 ALA 43 HA -0.02 -0.06 0.29 -0.75 4.34 3.79 1pdxA4 ALA 43 HB3 -0.00 0.02 -0.07 -0.04 1.41 1.32 1pdxA4 SER 44 H -0.02 -0.12 -0.21 -0.55 8.46 7.57 1pdxA4 SER 44 HA 0.01 0.29 0.89 -0.75 4.49 4.92 1pdxA4 SER 44 HB2 -0.00 0.04 -0.24 -0.04 3.95 3.71 1pdxA4 SER 44 HB3 -0.01 -0.06 -0.04 -0.04 3.93 3.78 1pdxA4 CYS 45 H -0.05 -0.01 0.04 -0.55 8.50 7.93 1pdxA4 CYS 45 HA -0.05 0.31 0.93 -0.75 4.58 5.01 1pdxA4 CYS 45 HB2 -0.07 0.08 0.05 -0.04 2.97 2.99 1pdxA4 CYS 45 HB3 -0.06 -0.12 -0.13 -0.04 2.97 2.63 1pdxA4 ALA 46 H -0.20 0.10 0.19 -0.55 8.40 7.94 1pdxA4 ALA 46 HA -0.48 0.11 0.61 -0.75 4.34 3.83 1pdxA4 ALA 46 HB3 -1.39 0.02 -0.09 -0.04 1.41 -0.09 1pdxA4 THR 47 H -0.20 -0.10 0.16 -0.55 8.28 7.59 1pdxA4 THR 47 HA -0.16 0.52 0.66 -0.75 4.39 4.65 1pdxA4 THR 47 HB -0.10 0.03 0.18 -0.04 4.32 4.39 1pdxA4 THR 47 HG23 -0.04 0.06 0.04 -0.04 1.22 1.23 1pdxA4 CYS 48 H -0.21 -0.01 -0.39 -0.55 8.50 7.35 1pdxA4 CYS 48 HA -0.27 0.21 0.57 -0.75 4.58 4.33 1pdxA4 CYS 48 HB2 -0.13 -0.15 0.09 -0.04 2.97 2.74 1pdxA4 CYS 48 HB3 -0.19 0.06 0.02 -0.04 2.97 2.83 1pdxA4 HIS 49 H -0.08 0.21 -0.72 -0.55 8.41 7.27 1pdxA4 HIS 49 HA -0.20 0.01 0.43 -0.75 4.63 4.11 1pdxA4 HIS 49 HB2 -0.28 0.06 0.07 -0.04 3.26 3.07 1pdxA4 HIS 49 HB3 -0.13 -0.02 0.11 -0.04 3.20 3.11 1pdxA4 HIS 49 HD2 -0.31 -0.03 0.12 -0.04 6.97 6.71 1pdxA4 HIS 49 HE1 0.38 -0.20 -0.21 -0.04 7.75 7.68 1pdxA4 VAL 50 H -0.22 0.34 0.39 -0.55 8.24 8.20 1pdxA4 VAL 50 HA -0.18 0.18 0.68 -0.75 4.13 4.05 1pdxA4 VAL 50 HB 0.07 0.03 0.06 -0.04 2.12 2.24 1pdxA4 VAL 50 HG13 0.04 0.05 -0.44 -0.04 0.97 0.58 1pdxA4 VAL 50 HG23 0.01 -0.04 -0.24 -0.04 0.95 0.64 1pdxA4 TYR 51 H 0.10 0.55 0.30 -0.55 8.29 8.69 1pdxA4 TYR 51 HA 0.01 0.07 0.87 -0.75 4.56 4.75 1pdxA4 TYR 51 HB2 -0.03 0.09 0.16 -0.04 3.06 3.24 1pdxA4 TYR 51 HB3 0.00 0.01 -0.08 -0.04 2.98 2.87 1pdxA4 TYR 51 HD2 -0.09 0.01 -0.20 -0.04 7.15 6.83 1pdxA4 TYR 51 HE2 -0.22 -0.25 -0.10 -0.04 6.85 6.23 1pdxA4 VAL 52 H 0.04 0.31 0.01 -0.55 8.24 8.05 1pdxA4 VAL 52 HA 0.01 -0.03 0.63 -0.75 4.13 3.98 1pdxA4 VAL 52 HB 0.06 0.12 0.03 -0.04 2.12 2.30 1pdxA4 VAL 52 HG13 0.06 0.00 -0.22 -0.04 0.97 0.78 1pdxA4 VAL 52 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.80 1pdxA4 ASN 53 H 0.01 0.76 0.41 -0.55 8.53 9.18 1pdxA4 ASN 53 HA 0.08 0.06 0.33 -0.75 4.76 4.47 1pdxA4 ASN 53 HB2 0.18 -0.13 0.08 -0.04 2.88 2.97 1pdxA4 ASN 53 HB3 0.05 0.14 0.20 -0.04 2.79 3.14 1pdxA4 ASN 53 HD21 0.20 -0.12 -0.13 -0.04 7.03 6.94 1pdxA4 ASN 53 HD22 0.07 -0.03 -0.02 -0.04 7.74 7.72 1pdxA4 GLU 54 H 0.08 0.19 0.17 -0.55 8.60 8.50 1pdxA4 GLU 54 HA 0.06 0.12 0.46 -0.75 4.29 4.18 1pdxA4 GLU 54 HB2 0.03 0.05 0.14 -0.04 2.09 2.26 1pdxA4 GLU 54 HB3 0.05 0.03 0.14 -0.04 1.99 2.16 1pdxA4 GLU 54 HG2 0.04 0.02 0.08 -0.04 2.34 2.45 1pdxA4 GLU 54 HG3 0.05 -0.04 -0.05 -0.04 2.34 2.26 1pdxA4 ALA 55 H 0.19 0.02 -0.79 -0.55 8.40 7.27 1pdxA4 ALA 55 HA -0.13 0.24 0.70 -0.75 4.34 4.40 1pdxA4 ALA 55 HB3 -0.05 0.02 0.00 -0.04 1.41 1.34 1pdxA4 PHE 56 H 0.19 0.36 -0.23 -0.55 8.34 8.10 1pdxA4 PHE 56 HA -0.02 0.18 0.72 -0.75 4.62 4.75 1pdxA4 PHE 56 HB2 -0.03 0.04 -0.05 -0.04 3.15 3.07 1pdxA4 PHE 56 HB3 -0.04 -0.01 0.11 -0.04 3.06 3.08 1pdxA4 PHE 56 HD2 -0.03 -0.08 -0.11 -0.04 7.28 7.02 1pdxA4 PHE 56 HE2 -0.03 0.08 -0.25 -0.04 7.38 7.15 1pdxA4 PHE 56 HZ -0.03 0.11 -0.49 -0.04 7.32 6.88 1pdxA4 THR 57 H 0.07 0.07 -0.03 -0.55 8.28 7.84 1pdxA4 THR 57 HA 0.06 0.15 0.64 -0.75 4.39 4.48 1pdxA4 THR 57 HB 0.04 0.11 0.10 -0.04 4.32 4.53 1pdxA4 THR 57 HG23 0.09 -0.04 -0.07 -0.04 1.22 1.16 1pdxA4 ASP 58 H -0.01 0.01 -0.16 -0.55 8.40 7.70 1pdxA4 ASP 58 HA -0.01 0.23 0.64 -0.75 4.63 4.74 1pdxA4 ASP 58 HB2 -0.03 0.03 0.07 -0.04 2.71 2.73 1pdxA4 ASP 58 HB3 -0.01 0.03 0.07 -0.04 2.70 2.75 1pdxA4 LYS 59 H -0.03 -0.08 -0.73 -0.55 8.42 7.04 1pdxA4 LYS 59 HA -0.07 0.17 0.74 -0.75 4.32 4.41 1pdxA4 LYS 59 HB2 -0.13 -0.10 0.03 -0.04 1.87 1.63 1pdxA4 LYS 59 HB3 -0.17 0.01 -0.04 -0.04 1.79 1.55 1pdxA4 LYS 59 HG2 -0.12 -0.04 -0.95 -0.04 1.46 0.31 1pdxA4 LYS 59 HG3 -0.23 -0.25 -1.00 -0.04 1.46 -0.07 1pdxA4 LYS 59 HD2 -0.28 -0.12 -0.06 -0.04 1.69 1.18 1pdxA4 LYS 59 HD3 -0.51 0.09 0.04 -0.04 1.68 1.26 1pdxA4 LYS 59 HE2 -0.13 0.02 -0.06 -0.04 2.99 2.79 1pdxA4 LYS 59 HE3 -0.13 -0.02 -0.06 -0.04 2.99 2.73 1pdxA4 VAL 60 H 0.00 -0.05 -0.14 -0.55 8.24 7.51 1pdxA4 VAL 60 HA 0.02 0.04 0.46 -0.75 4.13 3.90 1pdxA4 VAL 60 HB 0.08 0.18 0.28 -0.04 2.12 2.61 1pdxA4 VAL 60 HG13 0.04 0.01 0.05 -0.04 0.97 1.04 1pdxA4 VAL 60 HG23 0.08 -0.06 0.15 -0.04 0.95 1.08 1pdxA4 PRO 61 HA 0.01 0.04 0.40 -0.51 4.44 4.38 1pdxA4 PRO 61 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1pdxA4 PRO 61 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1pdxA4 PRO 61 HG2 0.02 0.08 0.30 -0.04 2.03 2.38 1pdxA4 PRO 61 HG3 0.01 0.03 0.15 -0.04 2.03 2.18 1pdxA4 PRO 61 HD2 0.03 0.13 0.37 -0.04 3.68 4.16 1pdxA4 PRO 61 HD3 0.02 0.17 0.24 -0.04 3.65 4.04 1pdxA4 ALA 62 H 0.00 0.12 0.13 -0.55 8.40 8.10 1pdxA4 ALA 62 HA 0.01 0.20 0.45 -0.75 4.34 4.24 1pdxA4 ALA 62 HB3 0.00 -0.01 0.19 -0.04 1.41 1.55 1pdxA4 ALA 63 H 0.01 0.75 0.29 -0.55 8.40 8.90 1pdxA4 ALA 63 HA 0.00 -0.09 0.32 -0.75 4.34 3.81 1pdxA4 ALA 63 HB3 0.00 0.02 0.15 -0.04 1.41 1.55 1pdxA4 ASN 64 H 0.00 -0.02 0.18 -0.55 8.53 8.15 1pdxA4 ASN 64 HA 0.00 0.32 0.67 -0.75 4.76 5.00 1pdxA4 ASN 64 HB2 0.00 -0.10 0.25 -0.04 2.88 2.99 1pdxA4 ASN 64 HB3 0.00 0.15 0.14 -0.04 2.79 3.03 1pdxA4 ASN 64 HD21 0.00 0.11 0.06 -0.04 7.03 7.16 1pdxA4 ASN 64 HD22 0.00 0.03 0.05 -0.04 7.74 7.78 1pdxA4 GLU 65 H 0.00 0.22 0.15 -0.55 8.60 8.42 1pdxA4 GLU 65 HA 0.00 0.13 0.27 -0.75 4.29 3.93 1pdxA4 GLU 65 HB2 0.00 0.08 0.02 -0.04 2.09 2.15 1pdxA4 GLU 65 HB3 0.00 0.06 0.12 -0.04 1.99 2.13 1pdxA4 GLU 65 HG2 0.00 -0.09 0.09 -0.04 2.34 2.31 1pdxA4 GLU 65 HG3 0.00 0.03 -0.23 -0.04 2.34 2.10 1pdxA4 ARG 66 H -0.00 0.04 -0.42 -0.55 8.46 7.52 1pdxA4 ARG 66 HA -0.01 0.10 0.39 -0.75 4.34 4.07 1pdxA4 ARG 66 HB2 -0.00 -0.03 0.11 -0.04 1.90 1.93 1pdxA4 ARG 66 HB3 -0.01 0.02 0.05 -0.04 1.80 1.82 1pdxA4 ARG 66 HG2 -0.01 -0.00 0.05 -0.04 1.67 1.66 1pdxA4 ARG 66 HG3 -0.00 0.04 0.03 -0.04 1.67 1.69 1pdxA4 ARG 66 HD2 -0.00 0.00 0.03 -0.04 3.22 3.20 1pdxA4 ARG 66 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.11 1pdxA4 GLU 67 H -0.01 0.12 -0.12 -0.55 8.60 8.05 1pdxA4 GLU 67 HA -0.03 -0.02 0.36 -0.75 4.29 3.85 1pdxA4 GLU 67 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 1pdxA4 GLU 67 HB3 -0.01 0.22 0.06 -0.04 1.99 2.21 1pdxA4 GLU 67 HG2 -0.01 0.23 -0.17 -0.04 2.34 2.35 1pdxA4 GLU 67 HG3 -0.02 -0.17 -0.12 -0.04 2.34 1.98 1pdxA4 ILE 68 H -0.01 0.55 -0.22 -0.55 8.25 8.02 1pdxA4 ILE 68 HA -0.01 0.06 0.32 -0.75 4.18 3.80 1pdxA4 ILE 68 HB 0.00 -0.08 -0.06 -0.04 1.89 1.71 1pdxA4 ILE 68 HG12 0.00 0.06 -0.12 -0.04 1.49 1.39 1pdxA4 ILE 68 HG13 -0.00 0.03 -0.15 -0.04 1.21 1.05 1pdxA4 ILE 68 HG23 0.01 0.00 0.04 -0.04 0.93 0.94 1pdxA4 ILE 68 HD13 0.01 0.05 -0.11 -0.04 0.88 0.78 1pdxA4 GLY 69 H -0.01 0.26 -1.00 -0.55 8.43 7.12 1pdxA4 GLY 69 HA2 0.00 0.12 0.75 -0.51 4.01 4.38 1pdxA4 GLY 69 HA3 -0.00 0.05 0.38 -0.51 4.01 3.93 1pdxA4 MET 70 H -0.03 0.42 0.21 -0.55 8.47 8.53 1pdxA4 MET 70 HA -0.06 0.07 0.33 -0.75 4.52 4.11 1pdxA4 MET 70 HB2 -0.15 -0.03 0.03 -0.04 2.15 1.96 1pdxA4 MET 70 HB3 -0.08 0.01 0.14 -0.04 2.03 2.06 1pdxA4 MET 70 HG2 -0.04 0.20 0.16 -0.04 2.63 2.90 1pdxA4 MET 70 HG3 -0.06 0.05 0.11 -0.04 2.56 2.62 1pdxA4 MET 70 HE3 -0.03 -0.03 -0.21 -0.04 2.10 1.78 1pdxA4 LEU 71 H -0.06 0.21 -0.90 -0.55 8.37 7.07 1pdxA4 LEU 71 HA -0.14 -0.05 0.42 -0.75 4.35 3.83 1pdxA4 LEU 71 HB2 -0.06 -0.02 0.00 -0.04 1.64 1.52 1pdxA4 LEU 71 HB3 -0.04 -0.04 0.05 -0.04 1.64 1.57 1pdxA4 LEU 71 HG -0.07 -0.08 -0.43 -0.04 1.64 1.02 1pdxA4 LEU 71 HD13 0.00 0.05 -0.21 -0.04 0.93 0.73 1pdxA4 LEU 71 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.74 1pdxA4 GLU 72 H -0.02 0.25 -0.34 -0.55 8.60 7.95 1pdxA4 GLU 72 HA 0.02 -0.04 0.36 -0.75 4.29 3.88 1pdxA4 GLU 72 HB2 0.03 -0.10 0.16 -0.04 2.09 2.14 1pdxA4 GLU 72 HB3 0.01 0.42 0.37 -0.04 1.99 2.75 1pdxA4 GLU 72 HG2 0.02 -0.12 0.07 -0.04 2.34 2.27 1pdxA4 GLU 72 HG3 0.04 0.11 -0.36 -0.04 2.34 2.09 1pdxA4 CYS 73 H -0.01 0.14 -1.12 -0.55 8.50 6.97 1pdxA4 CYS 73 HA 0.21 0.04 0.55 -0.75 4.58 4.62 1pdxA4 CYS 73 HB2 0.04 -0.02 0.01 -0.04 2.97 2.97 1pdxA4 CYS 73 HB3 0.18 -0.06 -0.04 -0.04 2.97 3.02 1pdxA4 VAL 74 H -0.15 0.28 -0.01 -0.55 8.24 7.80 1pdxA4 VAL 74 HA -0.73 -0.11 0.36 -0.75 4.13 2.90 1pdxA4 VAL 74 HB -1.44 -0.16 0.18 -0.04 2.12 0.65 1pdxA4 VAL 74 HG13 -0.51 0.03 0.19 -0.04 0.97 0.64 1pdxA4 VAL 74 HG23 -0.37 -0.03 -0.05 -0.04 0.95 0.45 1pdxA4 THR 75 H 0.33 0.03 0.19 -0.55 8.28 8.29 1pdxA4 THR 75 HA 0.15 0.31 0.88 -0.75 4.39 4.99 1pdxA4 THR 75 HB 0.35 -0.13 0.09 -0.04 4.32 4.59 1pdxA4 THR 75 HG23 0.04 -0.01 0.14 -0.04 1.22 1.35 1pdxA4 ALA 76 H 0.06 0.04 -0.06 -0.55 8.40 7.89 1pdxA4 ALA 76 HA 0.17 0.21 0.87 -0.75 4.34 4.84 1pdxA4 ALA 76 HB3 0.49 0.01 0.11 -0.04 1.41 1.98 1pdxA4 GLU 77 H 0.11 0.02 0.09 -0.55 8.60 8.27 1pdxA4 GLU 77 HA 0.01 0.08 0.31 -0.75 4.29 3.94 1pdxA4 GLU 77 HB2 -0.12 0.04 0.12 -0.04 2.09 2.08 1pdxA4 GLU 77 HB3 -0.17 -0.14 0.16 -0.04 1.99 1.80 1pdxA4 GLU 77 HG2 -1.42 -0.05 0.01 -0.04 2.34 0.84 1pdxA4 GLU 77 HG3 -0.38 0.12 0.04 -0.04 2.34 2.08 1pdxA4 LEU 78 H 0.20 0.70 0.46 -0.55 8.37 9.18 1pdxA4 LEU 78 HA 0.74 -0.08 0.25 -0.75 4.35 4.51 1pdxA4 LEU 78 HB2 0.17 0.12 0.09 -0.04 1.64 1.98 1pdxA4 LEU 78 HB3 0.14 -0.02 0.01 -0.04 1.64 1.73 1pdxA4 LEU 78 HG 0.25 -0.29 0.17 -0.04 1.64 1.73 1pdxA4 LEU 78 HD13 0.05 -0.03 -0.18 -0.04 0.93 0.73 1pdxA4 LEU 78 HD23 0.08 0.02 -0.04 -0.04 0.89 0.91 1pdxA4 LYS 79 H 0.42 0.06 0.21 -0.55 8.42 8.56 1pdxA4 LYS 79 HA 0.11 0.25 0.84 -0.75 4.32 4.76 1pdxA4 LYS 79 HB2 0.53 -0.08 0.05 -0.04 1.87 2.33 1pdxA4 LYS 79 HB3 0.19 -0.16 0.01 -0.04 1.79 1.79 1pdxA4 LYS 79 HG2 -0.09 0.49 -0.60 -0.04 1.46 1.21 1pdxA4 LYS 79 HG3 -0.09 -0.07 -0.13 -0.04 1.46 1.13 1pdxA4 LYS 79 HD2 -0.07 -0.04 -0.05 -0.04 1.69 1.49 1pdxA4 LYS 79 HD3 0.05 -0.10 0.03 -0.04 1.68 1.62 1pdxA4 LYS 79 HE2 -0.01 0.35 0.08 -0.04 2.99 3.38 1pdxA4 LYS 79 HE3 -0.07 -0.06 -0.02 -0.04 2.99 2.80 1pdxA4 PRO 80 HA 0.06 0.15 0.47 -0.51 4.44 4.61 1pdxA4 PRO 80 HB2 0.04 0.06 0.02 -0.04 2.28 2.35 1pdxA4 PRO 80 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 1pdxA4 PRO 80 HG2 0.05 0.01 0.08 -0.04 2.03 2.13 1pdxA4 PRO 80 HG3 0.04 0.07 0.08 -0.04 2.03 2.18 1pdxA4 PRO 80 HD2 0.08 0.09 0.23 -0.04 3.68 4.03 1pdxA4 PRO 80 HD3 0.05 0.20 0.18 -0.04 3.65 4.05 1pdxA4 ASN 81 H 0.10 0.07 -0.20 -0.55 8.53 7.96 1pdxA4 ASN 81 HA 0.05 0.22 0.69 -0.75 4.76 4.98 1pdxA4 ASN 81 HB2 0.07 0.05 0.08 -0.04 2.88 3.05 1pdxA4 ASN 81 HB3 0.06 -0.03 -0.03 -0.04 2.79 2.75 1pdxA4 ASN 81 HD21 0.10 0.83 -0.10 -0.04 7.03 7.83 1pdxA4 ASN 81 HD22 0.12 -0.10 -0.22 -0.04 7.74 7.50 1pdxA4 SER 82 H 0.12 0.18 -0.54 -0.55 8.46 7.67 1pdxA4 SER 82 HA -0.09 0.01 0.43 -0.75 4.49 4.08 1pdxA4 SER 82 HB2 0.08 0.28 0.10 -0.04 3.95 4.37 1pdxA4 SER 82 HB3 -0.05 0.02 -0.07 -0.04 3.93 3.80 1pdxA4 ARG 83 H -0.34 0.55 0.34 -0.55 8.46 8.46 1pdxA4 ARG 83 HA -0.05 0.08 0.42 -0.75 4.34 4.04 1pdxA4 ARG 83 HB2 -0.03 0.03 -0.53 -0.04 1.90 1.34 1pdxA4 ARG 83 HB3 -0.02 -0.17 -0.24 -0.04 1.80 1.33 1pdxA4 ARG 83 HG2 -0.00 -0.14 -0.08 -0.04 1.67 1.40 1pdxA4 ARG 83 HG3 -0.01 0.14 0.19 -0.04 1.67 1.94 1pdxA4 ARG 83 HD2 0.02 0.20 -0.06 -0.04 3.22 3.34 1pdxA4 ARG 83 HD3 0.02 -0.10 -0.02 -0.04 3.22 3.08 1pdxA4 LEU 84 H -0.03 0.19 -0.02 -0.55 8.37 7.96 1pdxA4 LEU 84 HA -0.04 0.38 0.85 -0.75 4.35 4.78 1pdxA4 LEU 84 HB2 -0.04 -0.04 0.17 -0.04 1.64 1.69 1pdxA4 LEU 84 HB3 -0.05 -0.08 0.05 -0.04 1.64 1.53 1pdxA4 LEU 84 HG -0.08 0.09 -0.09 -0.04 1.64 1.53 1pdxA4 LEU 84 HD13 -0.14 0.01 -0.31 -0.04 0.93 0.45 1pdxA4 LEU 84 HD23 -0.07 0.00 -0.37 -0.04 0.89 0.41 1pdxA4 CYS 85 H 0.04 0.40 -0.08 -0.55 8.50 8.31 1pdxA4 CYS 85 HA 0.10 0.03 0.26 -0.75 4.58 4.22 1pdxA4 CYS 85 HB2 0.27 0.18 0.03 -0.04 2.97 3.40 1pdxA4 CYS 85 HB3 0.32 0.00 -0.03 -0.04 2.97 3.23 1pdxA4 CYS 86 H 0.05 0.12 -0.37 -0.55 8.50 7.76 1pdxA4 CYS 86 HA 0.07 -0.05 0.33 -0.75 4.58 4.17 1pdxA4 CYS 86 HB2 0.01 -0.03 0.10 -0.04 2.97 3.01 1pdxA4 CYS 86 HB3 0.01 0.01 0.10 -0.04 2.97 3.05 1pdxA4 GLN 87 H 0.02 0.52 -0.69 -0.55 8.47 7.78 1pdxA4 GLN 87 HA 0.01 0.18 0.89 -0.75 4.36 4.69 1pdxA4 GLN 87 HB2 -0.00 0.03 0.03 -0.04 2.15 2.16 1pdxA4 GLN 87 HB3 0.00 -0.00 0.14 -0.04 2.02 2.13 1pdxA4 GLN 87 HG2 -0.00 -0.18 0.07 -0.04 2.40 2.24 1pdxA4 GLN 87 HG3 0.00 0.04 0.14 -0.04 2.39 2.53 1pdxA4 GLN 87 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 1pdxA4 GLN 87 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1pdxA4 ILE 88 H 0.04 0.61 0.00 -0.55 8.25 8.35 1pdxA4 ILE 88 HA 0.02 0.28 1.03 -0.75 4.18 4.76 1pdxA4 ILE 88 HB 0.03 -0.10 0.13 -0.04 1.89 1.92 1pdxA4 ILE 88 HG12 0.02 -0.09 -0.46 -0.04 1.49 0.92 1pdxA4 ILE 88 HG13 0.02 -0.07 -0.15 -0.04 1.21 0.97 1pdxA4 ILE 88 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 1pdxA4 ILE 88 HD13 0.03 0.04 0.05 -0.04 0.88 0.96 1pdxA4 ILE 89 H 0.02 0.24 0.17 -0.55 8.25 8.13 1pdxA4 ILE 89 HA 0.02 0.33 0.79 -0.75 4.18 4.56 1pdxA4 ILE 89 HB 0.02 -0.01 0.13 -0.04 1.89 1.98 1pdxA4 ILE 89 HG12 0.01 0.02 -0.11 -0.04 1.49 1.37 1pdxA4 ILE 89 HG13 0.01 0.03 -0.12 -0.04 1.21 1.09 1pdxA4 ILE 89 HG23 0.01 0.09 -0.10 -0.04 0.93 0.89 1pdxA4 ILE 89 HD13 0.02 -0.01 -0.62 -0.04 0.88 0.22 1pdxA4 MET 90 H 0.01 0.54 0.26 -0.55 8.47 8.74 1pdxA4 MET 90 HA 0.04 0.01 0.57 -0.75 4.52 4.38 1pdxA4 MET 90 HB2 -0.00 -0.11 -0.01 -0.04 2.15 1.99 1pdxA4 MET 90 HB3 0.01 0.45 -0.19 -0.04 2.03 2.26 1pdxA4 MET 90 HG2 -0.06 -0.21 -0.05 -0.04 2.63 2.27 1pdxA4 MET 90 HG3 -0.06 0.17 -0.10 -0.04 2.56 2.53 1pdxA4 MET 90 HE3 0.14 0.04 0.12 -0.04 2.10 2.36 1pdxA4 THR 91 H 0.06 0.11 0.17 -0.55 8.28 8.07 1pdxA4 THR 91 HA 0.02 0.19 0.84 -0.75 4.39 4.69 1pdxA4 THR 91 HB 0.01 0.06 0.10 -0.04 4.32 4.45 1pdxA4 THR 91 HG23 0.02 0.05 -0.04 -0.04 1.22 1.21 1pdxA4 PRO 92 HA 0.02 0.19 0.35 -0.51 4.44 4.48 1pdxA4 PRO 92 HB2 0.01 0.06 0.08 -0.04 2.28 2.38 1pdxA4 PRO 92 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 1pdxA4 PRO 92 HG2 0.00 0.05 0.05 -0.04 2.03 2.10 1pdxA4 PRO 92 HG3 0.00 0.06 0.11 -0.04 2.03 2.17 1pdxA4 PRO 92 HD2 0.01 0.10 0.24 -0.04 3.68 3.99 1pdxA4 PRO 92 HD3 0.01 0.12 0.25 -0.04 3.65 3.99 1pdxA4 GLU 93 H 0.01 -0.03 -0.60 -0.55 8.60 7.44 1pdxA4 GLU 93 HA -0.00 0.21 0.75 -0.75 4.29 4.50 1pdxA4 GLU 93 HB2 -0.04 0.06 -0.10 -0.04 2.09 1.97 1pdxA4 GLU 93 HB3 -0.02 0.03 0.04 -0.04 1.99 2.00 1pdxA4 GLU 93 HG2 -0.00 -0.10 0.01 -0.04 2.34 2.20 1pdxA4 GLU 93 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.23 1pdxA4 LEU 94 H 0.03 -0.02 -0.23 -0.55 8.37 7.61 1pdxA4 LEU 94 HA -0.01 0.20 0.52 -0.75 4.35 4.31 1pdxA4 LEU 94 HB2 0.12 -0.12 0.19 -0.04 1.64 1.78 1pdxA4 LEU 94 HB3 0.46 -0.05 0.21 -0.04 1.64 2.22 1pdxA4 LEU 94 HG -0.05 -0.08 -0.22 -0.04 1.64 1.26 1pdxA4 LEU 94 HD13 0.02 0.01 -0.27 -0.04 0.93 0.65 1pdxA4 LEU 94 HD23 -0.47 -0.01 0.04 -0.04 0.89 0.41 1pdxA4 ASP 95 H 0.08 0.24 -0.94 -0.55 8.40 7.24 1pdxA4 ASP 95 HA 0.06 -0.08 0.54 -0.75 4.63 4.39 1pdxA4 ASP 95 HB2 0.03 -0.06 0.09 -0.04 2.71 2.73 1pdxA4 ASP 95 HB3 0.04 0.14 0.06 -0.04 2.70 2.89 1pdxA4 GLY 96 H -0.01 0.53 0.42 -0.55 8.43 8.84 1pdxA4 GLY 96 HA2 -0.07 -0.07 0.13 -0.51 4.01 3.50 1pdxA4 GLY 96 HA3 0.07 0.20 0.82 -0.51 4.01 4.58 1pdxA4 ILE 97 H -0.28 0.29 0.25 -0.55 8.25 7.95 1pdxA4 ILE 97 HA -4.33 -0.01 0.32 -0.75 4.18 -0.59 1pdxA4 ILE 97 HB -0.36 0.07 0.15 -0.04 1.89 1.71 1pdxA4 ILE 97 HG12 -0.28 -0.01 -0.10 -0.04 1.49 1.06 1pdxA4 ILE 97 HG13 -0.51 -0.16 -0.43 -0.04 1.21 0.07 1pdxA4 ILE 97 HG23 -0.27 -0.02 0.25 -0.04 0.93 0.85 1pdxA4 ILE 97 HD13 -0.58 0.00 -0.17 -0.04 0.88 0.09 1pdxA4 VAL 98 H -0.94 0.08 0.14 -0.55 8.24 6.97 1pdxA4 VAL 98 HA -0.28 0.37 1.02 -0.75 4.13 4.49 1pdxA4 VAL 98 HB -0.09 -0.17 0.23 -0.04 2.12 2.04 1pdxA4 VAL 98 HG13 -0.07 0.04 0.04 -0.04 0.97 0.93 1pdxA4 VAL 98 HG23 -0.15 0.07 -0.13 -0.04 0.95 0.70 1pdxA4 VAL 99 H -0.23 0.46 0.09 -0.55 8.24 8.01 1pdxA4 VAL 99 HA -0.06 0.09 0.88 -0.75 4.13 4.28 1pdxA4 VAL 99 HB 0.03 -0.03 0.01 -0.04 2.12 2.09 1pdxA4 VAL 99 HG13 -0.00 0.01 -0.15 -0.04 0.97 0.79 1pdxA4 VAL 99 HG23 -0.66 0.01 -0.26 -0.04 0.95 0.00 1pdxA4 ASP 100 H 0.09 0.55 0.32 -0.55 8.40 8.81 1pdxA4 ASP 100 HA 0.07 0.14 0.95 -0.75 4.63 5.03 1pdxA4 ASP 100 HB2 0.14 0.27 0.14 -0.04 2.71 3.21 1pdxA4 ASP 100 HB3 0.09 -0.03 -0.03 -0.04 2.70 2.69 1pdxA4 VAL 101 H 0.12 0.40 -0.08 -0.55 8.24 8.13 1pdxA4 VAL 101 HA 0.11 0.10 0.85 -0.75 4.13 4.43 1pdxA4 VAL 101 HB 0.24 -0.12 0.28 -0.04 2.12 2.47 1pdxA4 VAL 101 HG13 0.23 0.00 -0.06 -0.04 0.97 1.11 1pdxA4 VAL 101 HG23 0.17 -0.09 -0.09 -0.04 0.95 0.90 1pdxA4 PRO 102 HA -0.01 0.12 0.41 -0.51 4.44 4.45 1pdxA4 PRO 102 HB2 0.11 -0.17 -0.10 -0.04 2.28 2.08 1pdxA4 PRO 102 HB3 0.13 0.04 -0.04 -0.04 2.02 2.11 1pdxA4 PRO 102 HG2 -0.11 0.04 -0.24 -0.04 2.03 1.67 1pdxA4 PRO 102 HG3 -1.13 0.01 -0.25 -0.04 2.03 0.61 1pdxA4 PRO 102 HD2 -0.06 0.22 0.19 -0.04 3.68 3.99 1pdxA4 PRO 102 HD3 -0.01 0.14 0.18 -0.04 3.65 3.92 1pdxA4 ASP 103 H -0.04 0.12 0.15 -0.55 8.40 8.07 1pdxA4 ASP 103 HA -0.57 0.16 0.58 -0.75 4.63 4.05 1pdxA4 ASP 103 HB2 -0.02 0.01 0.12 -0.04 2.71 2.78 1pdxA4 ASP 103 HB3 -0.02 0.03 0.04 -0.04 2.70 2.71 1pdxA4 ARG 104 H 0.05 -0.02 -0.19 -0.55 8.46 7.74 1pdxA4 ARG 104 HA 0.08 0.23 0.77 -0.75 4.34 4.67 1pdxA4 ARG 104 HB2 0.20 -0.11 -0.06 -0.04 1.90 1.89 1pdxA4 ARG 104 HB3 0.13 0.09 -0.02 -0.04 1.80 1.97 1pdxA4 ARG 104 HG2 0.05 -0.23 -0.09 -0.04 1.67 1.36 1pdxA4 ARG 104 HG3 0.10 0.03 0.06 -0.04 1.67 1.81 1pdxA4 ARG 104 HD2 0.04 -0.00 -0.04 -0.04 3.22 3.17 1pdxA4 ARG 104 HD3 0.06 0.11 -0.00 -0.04 3.22 3.35 1pdxA4 GLN 105 H 0.05 0.32 -0.21 -0.55 8.47 8.08 1pdxA4 GLN 105 HA 0.17 0.12 0.74 -0.75 4.36 4.64 1pdxA4 GLN 105 HB2 -0.01 0.00 0.17 -0.04 2.15 2.27 1pdxA4 GLN 105 HB3 -0.02 0.10 0.18 -0.04 2.02 2.24 1pdxA4 GLN 105 HG2 -0.03 0.02 -0.21 -0.04 2.40 2.14 1pdxA4 GLN 105 HG3 -0.06 -0.15 -0.50 -0.04 2.39 1.64 1pdxA4 GLN 105 HE21 -0.24 -0.01 -0.01 -0.04 6.97 6.66 1pdxA4 GLN 105 HE22 -0.01 -0.09 0.00 -0.04 7.69 7.56 1pdxA4 TRP 106 H 0.23 0.15 -0.45 -0.55 7.97 7.35 1pdxA4 TRP 106 HA -0.01 0.09 0.23 -0.75 4.62 4.18 1pdxA4 TRP 106 HB2 -0.01 0.03 -0.01 -0.04 3.23 3.20 1pdxA4 TRP 106 HB3 -0.01 -0.04 -0.02 -0.04 3.23 3.11 1pdxA4 TRP 106 HD1 -0.06 -0.23 0.09 -0.04 7.22 6.98 1pdxA4 TRP 106 HE1 -0.09 1.02 0.29 -0.04 10.20 11.38 1pdxA4 TRP 106 HE3 -0.02 -0.04 -0.05 -0.04 7.59 7.44 1pdxA4 TRP 106 HZ2 -0.04 0.06 -0.12 -0.04 7.44 7.29 1pdxA4 TRP 106 HZ3 -0.02 -0.03 -0.09 -0.04 7.13 6.95 1pdxA4 TRP 106 HH2 -0.03 -0.01 -0.10 -0.04 7.19 7.02