============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 2 0.900 -12.599 6.425 16.400 -99.200 -91.000 HIS 8 0.900 -4.021 10.920 -3.371 -99.200 -91.000 HIS 9 0.900 0.293 12.705 -3.407 -99.200 -91.000 TYR 12 0.840 11.016 9.803 -6.382 -99.200 -91.000 PHE 24 1.000 9.546 6.733 -10.051 -99.200 -91.000 TYR 29 0.840 6.756 2.918 -8.595 -99.200 -91.000 TYR 44 0.840 5.360 20.301 -17.867 -99.200 -91.000 PHE 47 1.000 -1.093 12.102 -8.473 -99.200 -91.000 TYR 53 0.840 4.625 1.186 -0.866 -99.200 -91.000 TYR 78 0.840 8.318 17.478 -3.328 -99.200 -91.000 HIS 79 0.900 4.853 16.146 -1.500 -99.200 -91.000 TYR 82 0.840 0.330 11.575 5.930 -99.200 -91.000 TYR 99 0.840 2.634 18.384 11.702 -99.200 -91.000 PHE 102 1.000 6.102 25.307 3.960 -99.200 -91.000 PHE 118 1.000 3.565 20.858 -0.472 -99.200 -91.000 PHE 120 1.000 9.964 22.039 8.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hdpA1 SER -5 HA 0.07 0.01 0.14 -0.75 4.49 3.96 3hdpA1 SER -5 HB2 0.04 -0.03 0.01 -0.04 3.95 3.93 3hdpA1 SER -5 HB3 0.09 0.02 0.11 -0.04 3.93 4.11 3hdpA1 HIS -4 H 0.08 0.22 0.07 -0.55 8.41 8.23 3hdpA1 HIS -4 HA -0.01 -0.01 0.35 -0.75 4.63 4.21 3hdpA1 HIS -4 HB2 -0.01 -0.05 0.12 -0.04 3.26 3.29 3hdpA1 HIS -4 HB3 -0.01 -0.04 -0.28 -0.04 3.20 2.83 3hdpA1 HIS -4 HD2 -0.01 -0.06 -0.00 -0.04 6.97 6.86 3hdpA1 HIS -4 HE1 -0.01 -0.05 -0.00 -0.04 7.75 7.65 3hdpA1 MET -3 H -0.15 0.20 -0.44 -0.55 8.47 7.54 3hdpA1 MET -3 HA -0.17 0.19 0.82 -0.75 4.52 4.61 3hdpA1 MET -3 HB2 -0.28 0.03 0.03 -0.04 2.15 1.89 3hdpA1 MET -3 HB3 -0.19 -0.04 0.16 -0.04 2.03 1.91 3hdpA1 MET -3 HG2 -1.00 0.09 -0.59 -0.04 2.63 1.09 3hdpA1 MET -3 HG3 -0.66 0.00 -0.09 -0.04 2.56 1.77 3hdpA1 MET -3 HE3 -0.10 0.02 0.06 -0.04 2.10 2.04 3hdpA1 SER -2 H -0.05 0.18 -0.10 -0.55 8.46 7.93 3hdpA1 SER -2 HA -0.06 0.16 0.91 -0.75 4.49 4.74 3hdpA1 SER -2 HB2 -0.03 0.05 0.02 -0.04 3.95 3.95 3hdpA1 SER -2 HB3 -0.03 0.01 -0.07 -0.04 3.93 3.79 3hdpA1 LEU -1 H -0.07 0.11 0.10 -0.55 8.37 7.96 3hdpA1 LEU -1 HA -0.01 0.07 0.48 -0.75 4.35 4.14 3hdpA1 LEU -1 HB2 -0.09 -0.03 0.03 -0.04 1.64 1.51 3hdpA1 LEU -1 HB3 0.05 0.12 0.06 -0.04 1.64 1.83 3hdpA1 LEU -1 HG -0.11 -0.02 0.04 -0.04 1.64 1.51 3hdpA1 LEU -1 HD13 -0.17 -0.00 -0.06 -0.04 0.93 0.66 3hdpA1 LEU -1 HD23 -0.05 0.05 -0.04 -0.04 0.89 0.81 3hdpA1 LYS 2 H 0.04 0.14 0.22 -0.55 8.42 8.28 3hdpA1 LYS 2 HA 0.04 0.15 0.77 -0.75 4.32 4.53 3hdpA1 LYS 2 HB2 0.03 -0.07 0.15 -0.04 1.87 1.93 3hdpA1 LYS 2 HB3 0.02 0.13 -0.01 -0.04 1.79 1.88 3hdpA1 LYS 2 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 3hdpA1 LYS 2 HG3 0.01 -0.01 0.02 -0.04 1.46 1.43 3hdpA1 LYS 2 HD2 -0.01 0.03 0.06 -0.04 1.69 1.73 3hdpA1 LYS 2 HD3 0.01 0.01 0.10 -0.04 1.68 1.76 3hdpA1 LYS 2 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 3hdpA1 LYS 2 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 3hdpA1 VAL 3 H 0.02 0.16 0.17 -0.55 8.24 8.05 3hdpA1 VAL 3 HA -0.14 0.11 0.70 -0.75 4.13 4.04 3hdpA1 VAL 3 HB -0.08 0.01 0.12 -0.04 2.12 2.13 3hdpA1 VAL 3 HG13 -0.22 0.01 -0.11 -0.04 0.97 0.61 3hdpA1 VAL 3 HG23 0.01 0.01 0.01 -0.04 0.95 0.93 3hdpA1 HIS 4 H -0.12 0.68 0.40 -0.55 8.41 8.82 3hdpA1 HIS 4 HA -0.05 0.18 0.84 -0.75 4.63 4.85 3hdpA1 HIS 4 HB2 -0.06 -0.04 -0.10 -0.04 3.26 3.02 3hdpA1 HIS 4 HB3 -0.13 -0.04 -0.08 -0.04 3.20 2.90 3hdpA1 HIS 4 HD2 -0.05 0.01 -0.05 -0.04 6.97 6.83 3hdpA1 HIS 4 HE1 -0.51 -0.03 -0.15 -0.04 7.75 7.02 3hdpA1 HIS 5 H -0.25 0.24 0.29 -0.55 8.41 8.14 3hdpA1 HIS 5 HA -0.04 0.22 0.45 -0.75 4.63 4.51 3hdpA1 HIS 5 HB2 0.15 -0.00 -0.12 -0.04 3.26 3.26 3hdpA1 HIS 5 HB3 0.02 0.17 -0.27 -0.04 3.20 3.08 3hdpA1 HIS 5 HD2 0.00 -0.00 -0.76 -0.04 6.97 6.17 3hdpA1 HIS 5 HE1 0.21 0.02 -0.20 -0.04 7.75 7.73 3hdpA1 ILE 6 H 0.19 0.59 0.36 -0.55 8.25 8.84 3hdpA1 ILE 6 HA -0.06 0.17 1.06 -0.75 4.18 4.59 3hdpA1 ILE 6 HB 0.17 -0.05 0.19 -0.04 1.89 2.16 3hdpA1 ILE 6 HG12 0.12 -0.01 -0.02 -0.04 1.49 1.54 3hdpA1 ILE 6 HG13 0.22 0.01 -0.01 -0.04 1.21 1.38 3hdpA1 ILE 6 HG23 0.07 0.03 -0.04 -0.04 0.93 0.95 3hdpA1 ILE 6 HD13 0.04 0.01 -0.01 -0.04 0.88 0.87 3hdpA1 GLY 7 H -0.50 0.85 0.32 -0.55 8.43 8.56 3hdpA1 GLY 7 HA2 -0.16 0.07 0.60 -0.51 4.01 4.01 3hdpA1 GLY 7 HA3 -1.49 -0.02 0.30 -0.51 4.01 2.29 3hdpA1 TYR 8 H 0.12 0.70 0.33 -0.55 8.29 8.89 3hdpA1 TYR 8 HA 0.16 0.11 0.95 -0.75 4.56 5.02 3hdpA1 TYR 8 HB2 -0.05 0.01 -0.21 -0.04 3.06 2.78 3hdpA1 TYR 8 HB3 -0.10 -0.10 -0.00 -0.04 2.98 2.74 3hdpA1 TYR 8 HD2 0.11 -0.00 -0.36 -0.04 7.15 6.85 3hdpA1 TYR 8 HE2 0.15 0.01 -0.18 -0.04 6.85 6.79 3hdpA1 ALA 9 H 0.16 0.59 0.22 -0.55 8.40 8.82 3hdpA1 ALA 9 HA 0.09 0.18 0.78 -0.75 4.34 4.64 3hdpA1 ALA 9 HB3 -0.27 0.03 0.07 -0.04 1.41 1.19 3hdpA1 VAL 10 H 0.08 0.63 0.32 -0.55 8.24 8.73 3hdpA1 VAL 10 HA 0.13 0.15 0.88 -0.75 4.13 4.54 3hdpA1 VAL 10 HB 0.08 -0.13 0.00 -0.04 2.12 2.04 3hdpA1 VAL 10 HG13 0.19 0.04 -0.29 -0.04 0.97 0.88 3hdpA1 VAL 10 HG23 0.03 -0.01 -0.39 -0.04 0.95 0.54 3hdpA1 LYS 11 H 0.05 0.12 0.13 -0.55 8.42 8.17 3hdpA1 LYS 11 HA 0.03 0.23 0.69 -0.75 4.32 4.51 3hdpA1 LYS 11 HB2 0.02 0.04 0.08 -0.04 1.87 1.97 3hdpA1 LYS 11 HB3 0.02 0.08 0.06 -0.04 1.79 1.92 3hdpA1 LYS 11 HG2 0.03 -0.10 0.12 -0.04 1.46 1.47 3hdpA1 LYS 11 HG3 0.02 -0.02 -0.08 -0.04 1.46 1.33 3hdpA1 LYS 11 HD2 0.02 0.07 0.01 -0.04 1.69 1.75 3hdpA1 LYS 11 HD3 0.02 0.00 0.04 -0.04 1.68 1.70 3hdpA1 LYS 11 HE2 0.01 0.05 -0.00 -0.04 2.99 3.01 3hdpA1 LYS 11 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3hdpA1 ASN 12 H 0.03 0.10 -0.09 -0.55 8.53 8.02 3hdpA1 ASN 12 HA 0.01 0.19 0.66 -0.75 4.76 4.86 3hdpA1 ASN 12 HB2 0.00 0.23 -0.17 -0.04 2.88 2.90 3hdpA1 ASN 12 HB3 0.00 -0.03 0.01 -0.04 2.79 2.73 3hdpA1 ASN 12 HD21 -0.05 0.01 0.00 -0.04 7.03 6.95 3hdpA1 ASN 12 HD22 -0.02 0.16 0.02 -0.04 7.74 7.86 3hdpA1 ILE 13 H -0.03 0.27 0.03 -0.55 8.25 7.97 3hdpA1 ILE 13 HA -0.04 0.09 0.27 -0.75 4.18 3.75 3hdpA1 ILE 13 HB -0.11 -0.02 0.06 -0.04 1.89 1.78 3hdpA1 ILE 13 HG12 0.01 0.01 -0.03 -0.04 1.49 1.44 3hdpA1 ILE 13 HG13 0.01 0.02 -0.14 -0.04 1.21 1.05 3hdpA1 ILE 13 HG23 -0.06 0.02 -0.22 -0.04 0.93 0.63 3hdpA1 ILE 13 HD13 -0.02 0.03 -0.25 -0.04 0.88 0.60 3hdpA1 ASP 14 H -0.06 0.13 -0.11 -0.55 8.40 7.81 3hdpA1 ASP 14 HA -0.03 0.11 0.38 -0.75 4.63 4.33 3hdpA1 ASP 14 HB2 -0.04 -0.04 0.04 -0.04 2.71 2.63 3hdpA1 ASP 14 HB3 -0.03 0.09 -0.02 -0.04 2.70 2.69 3hdpA1 SER 15 H -0.02 0.03 -0.24 -0.55 8.46 7.69 3hdpA1 SER 15 HA -0.00 0.09 0.36 -0.75 4.49 4.19 3hdpA1 SER 15 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.93 3hdpA1 SER 15 HB3 0.01 0.04 0.05 -0.04 3.93 3.99 3hdpA1 ALA 16 H 0.01 0.53 -0.20 -0.55 8.40 8.20 3hdpA1 ALA 16 HA 0.08 0.07 0.46 -0.75 4.34 4.19 3hdpA1 ALA 16 HB3 0.06 -0.02 0.00 -0.04 1.41 1.40 3hdpA1 LEU 17 H -0.00 0.83 0.03 -0.55 8.37 8.68 3hdpA1 LEU 17 HA 0.00 -0.03 0.29 -0.75 4.35 3.87 3hdpA1 LEU 17 HB2 -0.04 0.03 0.10 -0.04 1.64 1.69 3hdpA1 LEU 17 HB3 -0.01 0.07 0.10 -0.04 1.64 1.76 3hdpA1 LEU 17 HG 0.01 0.01 -0.13 -0.04 1.64 1.49 3hdpA1 LEU 17 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.79 3hdpA1 LEU 17 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 3hdpA1 LYS 18 H 0.02 0.40 -0.45 -0.55 8.42 7.83 3hdpA1 LYS 18 HA 0.02 0.01 0.40 -0.75 4.32 3.99 3hdpA1 LYS 18 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 3hdpA1 LYS 18 HB3 0.01 0.15 0.13 -0.04 1.79 2.03 3hdpA1 LYS 18 HG2 -0.00 0.01 -0.09 -0.04 1.46 1.33 3hdpA1 LYS 18 HG3 0.01 -0.03 0.01 -0.04 1.46 1.40 3hdpA1 LYS 18 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 3hdpA1 LYS 18 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 3hdpA1 LYS 18 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.89 3hdpA1 LYS 18 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 3hdpA1 LYS 19 H 0.02 0.33 -0.07 -0.55 8.42 8.14 3hdpA1 LYS 19 HA -0.05 0.03 0.41 -0.75 4.32 3.95 3hdpA1 LYS 19 HB2 -0.09 0.09 0.18 -0.04 1.87 2.01 3hdpA1 LYS 19 HB3 -0.21 -0.01 -0.01 -0.04 1.79 1.51 3hdpA1 LYS 19 HG2 -0.03 0.03 0.10 -0.04 1.46 1.52 3hdpA1 LYS 19 HG3 -0.05 -0.03 0.04 -0.04 1.46 1.38 3hdpA1 LYS 19 HD2 -0.08 0.01 0.02 -0.04 1.69 1.59 3hdpA1 LYS 19 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.59 3hdpA1 LYS 19 HE2 -0.04 -0.00 0.00 -0.04 2.99 2.91 3hdpA1 LYS 19 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92 3hdpA1 PHE 20 H 0.17 0.49 -0.15 -0.55 8.34 8.29 3hdpA1 PHE 20 HA -0.11 0.06 0.39 -0.75 4.62 4.22 3hdpA1 PHE 20 HB2 -0.21 0.05 0.01 -0.04 3.15 2.96 3hdpA1 PHE 20 HB3 -0.41 -0.04 -0.12 -0.04 3.06 2.45 3hdpA1 PHE 20 HD2 -1.16 0.12 -0.13 -0.04 7.28 6.07 3hdpA1 PHE 20 HE2 -0.57 -0.02 -0.13 -0.04 7.38 6.62 3hdpA1 PHE 20 HZ -2.01 0.01 -0.15 -0.04 7.32 5.14 3hdpA1 LYS 21 H 0.12 0.61 -0.10 -0.55 8.42 8.49 3hdpA1 LYS 21 HA 0.15 0.28 0.49 -0.75 4.32 4.48 3hdpA1 LYS 21 HB2 0.05 0.10 0.20 -0.04 1.87 2.18 3hdpA1 LYS 21 HB3 0.05 -0.03 0.03 -0.04 1.79 1.80 3hdpA1 LYS 21 HG2 0.07 0.01 0.03 -0.04 1.46 1.53 3hdpA1 LYS 21 HG3 0.06 0.10 0.05 -0.04 1.46 1.63 3hdpA1 LYS 21 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 3hdpA1 LYS 21 HD3 0.03 -0.00 0.02 -0.04 1.68 1.69 3hdpA1 LYS 21 HE2 0.03 -0.07 0.03 -0.04 2.99 2.94 3hdpA1 LYS 21 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.90 3hdpA1 ARG 22 H 0.04 0.51 -0.12 -0.55 8.46 8.34 3hdpA1 ARG 22 HA 0.02 -0.01 0.39 -0.75 4.34 3.98 3hdpA1 ARG 22 HB2 0.00 -0.00 0.14 -0.04 1.90 1.99 3hdpA1 ARG 22 HB3 -0.02 0.19 0.16 -0.04 1.80 2.09 3hdpA1 ARG 22 HG2 -0.02 -0.05 -0.00 -0.04 1.67 1.56 3hdpA1 ARG 22 HG3 -0.01 0.02 -0.09 -0.04 1.67 1.55 3hdpA1 ARG 22 HD2 0.00 0.01 0.09 -0.04 3.22 3.28 3hdpA1 ARG 22 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.17 3hdpA1 LEU 23 H 0.06 0.27 -0.50 -0.55 8.37 7.66 3hdpA1 LEU 23 HA 0.01 0.05 0.57 -0.75 4.35 4.22 3hdpA1 LEU 23 HB2 0.18 0.08 0.12 -0.04 1.64 1.98 3hdpA1 LEU 23 HB3 0.09 -0.07 0.10 -0.04 1.64 1.72 3hdpA1 LEU 23 HG -0.11 0.23 0.02 -0.04 1.64 1.74 3hdpA1 LEU 23 HD13 -0.27 -0.04 -0.06 -0.04 0.93 0.51 3hdpA1 LEU 23 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.77 3hdpA1 GLY 24 H 0.09 0.61 -0.30 -0.55 8.43 8.28 3hdpA1 GLY 24 HA2 0.01 -0.01 0.31 -0.51 4.01 3.82 3hdpA1 GLY 24 HA3 -0.04 0.09 0.89 -0.51 4.01 4.45 3hdpA1 TYR 25 H 0.31 0.45 0.16 -0.55 8.29 8.65 3hdpA1 TYR 25 HA 0.06 0.25 0.67 -0.75 4.56 4.78 3hdpA1 TYR 25 HB2 0.15 -0.04 -0.38 -0.04 3.06 2.75 3hdpA1 TYR 25 HB3 0.08 -0.13 -0.15 -0.04 2.98 2.73 3hdpA1 TYR 25 HD2 0.09 0.08 -0.26 -0.04 7.15 7.02 3hdpA1 TYR 25 HE2 0.07 0.01 -0.15 -0.04 6.85 6.74 3hdpA1 VAL 26 H 0.15 0.56 0.42 -0.55 8.24 8.82 3hdpA1 VAL 26 HA 0.08 0.14 0.93 -0.75 4.13 4.53 3hdpA1 VAL 26 HB 0.05 -0.02 0.06 -0.04 2.12 2.16 3hdpA1 VAL 26 HG13 0.03 0.03 0.04 -0.04 0.97 1.03 3hdpA1 VAL 26 HG23 0.03 0.04 -0.13 -0.04 0.95 0.85 3hdpA1 GLU 27 H 0.05 0.13 0.15 -0.55 8.60 8.38 3hdpA1 GLU 27 HA 0.04 0.06 0.58 -0.75 4.29 4.21 3hdpA1 GLU 27 HB2 0.03 -0.02 0.15 -0.04 2.09 2.21 3hdpA1 GLU 27 HB3 0.03 0.10 -0.00 -0.04 1.99 2.08 3hdpA1 GLU 27 HG2 0.01 0.00 0.05 -0.04 2.34 2.36 3hdpA1 GLU 27 HG3 0.03 -0.02 0.07 -0.04 2.34 2.38 3hdpA1 GLU 28 H 0.07 0.56 0.43 -0.55 8.60 9.12 3hdpA1 GLU 28 HA 0.04 0.20 0.90 -0.75 4.29 4.67 3hdpA1 GLU 28 HB2 0.05 0.01 -0.11 -0.04 2.09 2.00 3hdpA1 GLU 28 HB3 0.10 -0.04 -0.09 -0.04 1.99 1.92 3hdpA1 GLU 28 HG2 0.01 -0.02 -0.20 -0.04 2.34 2.08 3hdpA1 GLU 28 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 3hdpA1 SER 29 H 0.08 0.20 0.27 -0.55 8.46 8.47 3hdpA1 SER 29 HA 0.05 0.21 0.79 -0.75 4.49 4.79 3hdpA1 SER 29 HB2 0.10 -0.01 0.20 -0.04 3.95 4.20 3hdpA1 SER 29 HB3 0.11 0.05 -0.11 -0.04 3.93 3.94 3hdpA1 GLU 30 H 0.05 0.16 0.19 -0.55 8.60 8.45 3hdpA1 GLU 30 HA 0.02 0.06 0.64 -0.75 4.29 4.26 3hdpA1 GLU 30 HB2 0.03 -0.02 0.14 -0.04 2.09 2.20 3hdpA1 GLU 30 HB3 0.03 0.08 0.04 -0.04 1.99 2.10 3hdpA1 GLU 30 HG2 0.02 0.03 0.09 -0.04 2.34 2.44 3hdpA1 GLU 30 HG3 0.02 -0.02 0.08 -0.04 2.34 2.38 3hdpA1 VAL 31 H 0.01 0.06 0.18 -0.55 8.24 7.93 3hdpA1 VAL 31 HA 0.01 0.22 0.57 -0.75 4.13 4.19 3hdpA1 VAL 31 HB -0.02 -0.03 0.07 -0.04 2.12 2.11 3hdpA1 VAL 31 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.85 3hdpA1 VAL 31 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.79 3hdpA1 VAL 32 H 0.05 0.55 0.43 -0.55 8.24 8.72 3hdpA1 VAL 32 HA 0.07 0.16 0.88 -0.75 4.13 4.49 3hdpA1 VAL 32 HB 0.05 -0.04 0.09 -0.04 2.12 2.18 3hdpA1 VAL 32 HG13 0.04 -0.03 -0.33 -0.04 0.97 0.61 3hdpA1 VAL 32 HG23 0.06 0.08 -0.14 -0.04 0.95 0.91 3hdpA1 ARG 33 H 0.07 0.22 0.12 -0.55 8.46 8.32 3hdpA1 ARG 33 HA -0.05 0.20 0.96 -0.75 4.34 4.70 3hdpA1 ARG 33 HB2 0.21 0.01 0.03 -0.04 1.90 2.11 3hdpA1 ARG 33 HB3 0.04 -0.01 0.19 -0.04 1.80 1.98 3hdpA1 ARG 33 HG2 -0.12 -0.10 -0.28 -0.04 1.67 1.12 3hdpA1 ARG 33 HG3 -0.49 0.07 -0.15 -0.04 1.67 1.06 3hdpA1 ARG 33 HD2 0.14 0.01 -0.04 -0.04 3.22 3.29 3hdpA1 ARG 33 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 3hdpA1 ASP 34 H -0.08 0.72 0.24 -0.55 8.40 8.73 3hdpA1 ASP 34 HA -0.02 0.10 0.71 -0.75 4.63 4.67 3hdpA1 ASP 34 HB2 -0.00 0.02 0.00 -0.04 2.71 2.69 3hdpA1 ASP 34 HB3 -0.03 0.04 0.15 -0.04 2.70 2.82 3hdpA1 GLU 35 H -0.03 0.33 0.10 -0.55 8.60 8.45 3hdpA1 GLU 35 HA -0.08 0.08 0.32 -0.75 4.29 3.86 3hdpA1 GLU 35 HB2 -0.02 -0.00 0.14 -0.04 2.09 2.17 3hdpA1 GLU 35 HB3 -0.02 0.06 -0.04 -0.04 1.99 1.94 3hdpA1 GLU 35 HG2 -0.04 0.02 0.02 -0.04 2.34 2.30 3hdpA1 GLU 35 HG3 -0.04 0.01 -0.01 -0.04 2.34 2.26 3hdpA1 VAL 36 H -0.01 0.06 -0.15 -0.55 8.24 7.58 3hdpA1 VAL 36 HA -0.01 0.15 0.47 -0.75 4.13 3.99 3hdpA1 VAL 36 HB 0.00 -0.05 0.07 -0.04 2.12 2.10 3hdpA1 VAL 36 HG13 0.01 0.03 -0.13 -0.04 0.97 0.83 3hdpA1 VAL 36 HG23 -0.00 0.00 0.03 -0.04 0.95 0.94 3hdpA1 ARG 37 H -0.00 0.03 -0.16 -0.55 8.46 7.78 3hdpA1 ARG 37 HA 0.03 0.16 0.50 -0.75 4.34 4.28 3hdpA1 ARG 37 HB2 0.02 -0.03 -0.01 -0.04 1.90 1.84 3hdpA1 ARG 37 HB3 0.07 0.02 0.04 -0.04 1.80 1.88 3hdpA1 ARG 37 HG2 0.05 0.07 -0.07 -0.04 1.67 1.69 3hdpA1 ARG 37 HG3 0.02 -0.08 -0.02 -0.04 1.67 1.55 3hdpA1 ARG 37 HD2 0.05 -0.06 -0.05 -0.04 3.22 3.11 3hdpA1 ARG 37 HD3 0.11 0.02 -0.06 -0.04 3.22 3.24 3hdpA1 LYS 38 H -0.04 0.06 -0.79 -0.55 8.42 7.10 3hdpA1 LYS 38 HA -0.10 0.03 0.26 -0.75 4.32 3.75 3hdpA1 LYS 38 HB2 -0.05 -0.21 0.19 -0.04 1.87 1.76 3hdpA1 LYS 38 HB3 -0.04 0.09 0.01 -0.04 1.79 1.80 3hdpA1 LYS 38 HG2 -0.01 0.13 -1.31 -0.04 1.46 0.23 3hdpA1 LYS 38 HG3 -0.01 -0.16 0.01 -0.04 1.46 1.26 3hdpA1 LYS 38 HD2 -0.01 0.17 -0.12 -0.04 1.69 1.68 3hdpA1 LYS 38 HD3 -0.00 0.02 -0.08 -0.04 1.68 1.57 3hdpA1 LYS 38 HE2 -0.01 0.00 -0.23 -0.04 2.99 2.71 3hdpA1 LYS 38 HE3 -0.02 -0.06 -0.09 -0.04 2.99 2.77 3hdpA1 VAL 39 H -0.12 0.41 0.01 -0.55 8.24 7.99 3hdpA1 VAL 39 HA -0.11 0.15 0.75 -0.75 4.13 4.17 3hdpA1 VAL 39 HB 0.02 0.07 -0.02 -0.04 2.12 2.15 3hdpA1 VAL 39 HG13 0.02 0.05 -0.30 -0.04 0.97 0.70 3hdpA1 VAL 39 HG23 0.02 -0.05 -0.26 -0.04 0.95 0.61 3hdpA1 TYR 40 H 0.07 0.73 0.31 -0.55 8.29 8.85 3hdpA1 TYR 40 HA -0.01 0.17 0.91 -0.75 4.56 4.88 3hdpA1 TYR 40 HB2 -0.02 -0.05 0.09 -0.04 3.06 3.04 3hdpA1 TYR 40 HB3 -0.02 -0.04 -0.02 -0.04 2.98 2.86 3hdpA1 TYR 40 HD2 -0.01 0.09 -0.17 -0.04 7.15 7.02 3hdpA1 TYR 40 HE2 -0.00 0.04 -0.01 -0.04 6.85 6.84 3hdpA1 ILE 41 H 0.08 0.64 0.40 -0.55 8.25 8.81 3hdpA1 ILE 41 HA -0.08 0.47 1.13 -0.75 4.18 4.96 3hdpA1 ILE 41 HB -0.04 -0.06 0.06 -0.04 1.89 1.81 3hdpA1 ILE 41 HG12 -0.03 0.11 -0.17 -0.04 1.49 1.36 3hdpA1 ILE 41 HG13 -0.00 -0.11 -0.66 -0.04 1.21 0.40 3hdpA1 ILE 41 HG23 -0.36 0.00 -0.21 -0.04 0.93 0.33 3hdpA1 ILE 41 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.68 3hdpA1 GLN 42 H -0.25 0.58 0.28 -0.55 8.47 8.53 3hdpA1 GLN 42 HA -0.08 0.18 0.63 -0.75 4.36 4.33 3hdpA1 GLN 42 HB2 -0.05 -0.05 -0.12 -0.04 2.15 1.88 3hdpA1 GLN 42 HB3 -0.12 -0.05 0.00 -0.04 2.02 1.81 3hdpA1 GLN 42 HG2 -0.07 0.01 -0.29 -0.04 2.40 2.00 3hdpA1 GLN 42 HG3 -0.01 0.08 -0.08 -0.04 2.39 2.34 3hdpA1 GLN 42 HE21 -0.00 -0.08 0.06 -0.04 6.97 6.91 3hdpA1 GLN 42 HE22 0.01 0.58 0.16 -0.04 7.69 8.40 3hdpA1 PHE 43 H 0.10 0.16 0.10 -0.55 8.34 8.16 3hdpA1 PHE 43 HA -0.10 0.32 1.05 -0.75 4.62 5.15 3hdpA1 PHE 43 HB2 -0.02 -0.06 0.10 -0.04 3.15 3.13 3hdpA1 PHE 43 HB3 -0.04 0.10 -0.02 -0.04 3.06 3.05 3hdpA1 PHE 43 HD2 -0.06 0.06 -0.14 -0.04 7.28 7.09 3hdpA1 PHE 43 HE2 -0.36 0.02 -0.23 -0.04 7.38 6.77 3hdpA1 PHE 43 HZ -0.16 -0.04 -0.21 -0.04 7.32 6.88 3hdpA1 VAL 44 H 0.03 0.71 0.46 -0.55 8.24 8.89 3hdpA1 VAL 44 HA 0.07 0.20 0.98 -0.75 4.13 4.63 3hdpA1 VAL 44 HB 0.10 0.02 -0.07 -0.04 2.12 2.13 3hdpA1 VAL 44 HG13 -0.11 -0.02 -0.28 -0.04 0.97 0.52 3hdpA1 VAL 44 HG23 -0.41 0.01 -0.04 -0.04 0.95 0.47 3hdpA1 ILE 45 H 0.17 0.51 0.36 -0.55 8.25 8.75 3hdpA1 ILE 45 HA 0.20 0.36 1.11 -0.75 4.18 5.10 3hdpA1 ILE 45 HB 0.06 -0.01 0.01 -0.04 1.89 1.90 3hdpA1 ILE 45 HG12 0.06 0.04 -0.17 -0.04 1.49 1.39 3hdpA1 ILE 45 HG13 0.08 -0.14 -0.55 -0.04 1.21 0.55 3hdpA1 ILE 45 HG23 0.03 -0.02 -0.27 -0.04 0.93 0.64 3hdpA1 ILE 45 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 3hdpA1 ASN 46 H 0.06 0.63 0.09 -0.55 8.53 8.76 3hdpA1 ASN 46 HA -0.15 0.21 0.79 -0.75 4.76 4.86 3hdpA1 ASN 46 HB2 -1.46 -0.03 -0.23 -0.04 2.88 1.12 3hdpA1 ASN 46 HB3 -0.64 -0.06 0.10 -0.04 2.79 2.15 3hdpA1 ASN 46 HD21 -0.26 0.11 -0.05 -0.04 7.03 6.79 3hdpA1 ASN 46 HD22 -0.80 -0.09 -0.43 -0.04 7.74 6.38 3hdpA1 GLY 47 H -0.02 0.20 0.08 -0.55 8.43 8.14 3hdpA1 GLY 47 HA2 0.01 0.06 0.34 -0.51 4.01 3.91 3hdpA1 GLY 47 HA3 0.06 0.05 0.55 -0.51 4.01 4.16 3hdpA1 GLY 48 H 0.10 0.16 0.20 -0.55 8.43 8.33 3hdpA1 GLY 48 HA2 -0.04 0.16 0.61 -0.51 4.01 4.22 3hdpA1 GLY 48 HA3 -0.10 -0.00 0.36 -0.51 4.01 3.75 3hdpA1 TYR 49 H 0.19 0.42 -0.52 -0.55 8.29 7.83 3hdpA1 TYR 49 HA 0.03 0.15 0.86 -0.75 4.56 4.84 3hdpA1 TYR 49 HB2 -0.02 0.20 0.19 -0.04 3.06 3.40 3hdpA1 TYR 49 HB3 0.12 -0.02 -0.07 -0.04 2.98 2.97 3hdpA1 TYR 49 HD2 0.03 0.01 0.02 -0.04 7.15 7.16 3hdpA1 TYR 49 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.79 3hdpA1 ARG 50 H 0.04 0.23 0.13 -0.55 8.46 8.31 3hdpA1 ARG 50 HA 0.14 0.26 1.03 -0.75 4.34 5.01 3hdpA1 ARG 50 HB2 -0.05 -0.01 0.03 -0.04 1.90 1.83 3hdpA1 ARG 50 HB3 -0.04 0.15 0.23 -0.04 1.80 2.10 3hdpA1 ARG 50 HG2 0.20 -0.13 -0.32 -0.04 1.67 1.38 3hdpA1 ARG 50 HG3 0.08 0.02 -0.01 -0.04 1.67 1.72 3hdpA1 ARG 50 HD2 -0.53 0.37 0.02 -0.04 3.22 3.03 3hdpA1 ARG 50 HD3 -0.46 -0.12 -0.12 -0.04 3.22 2.48 3hdpA1 VAL 51 H 0.15 0.83 0.39 -0.55 8.24 9.06 3hdpA1 VAL 51 HA 0.12 0.17 1.11 -0.75 4.13 4.78 3hdpA1 VAL 51 HB -0.22 -0.05 0.03 -0.04 2.12 1.84 3hdpA1 VAL 51 HG13 -0.38 -0.00 -0.28 -0.04 0.97 0.26 3hdpA1 VAL 51 HG23 0.23 0.01 -0.21 -0.04 0.95 0.94 3hdpA1 GLU 52 H 0.01 0.71 0.25 -0.55 8.60 9.03 3hdpA1 GLU 52 HA -0.58 0.15 0.88 -0.75 4.29 3.99 3hdpA1 GLU 52 HB2 -0.50 0.01 -0.13 -0.04 2.09 1.43 3hdpA1 GLU 52 HB3 -0.15 -0.04 0.05 -0.04 1.99 1.80 3hdpA1 GLU 52 HG2 -0.24 -0.01 -0.42 -0.04 2.34 1.63 3hdpA1 GLU 52 HG3 -0.96 0.01 -0.19 -0.04 2.34 1.15 3hdpA1 LEU 53 H -0.36 0.72 0.29 -0.55 8.37 8.47 3hdpA1 LEU 53 HA -0.12 0.24 0.70 -0.75 4.35 4.41 3hdpA1 LEU 53 HB2 -0.22 -0.06 0.20 -0.04 1.64 1.51 3hdpA1 LEU 53 HB3 -0.18 -0.07 -0.04 -0.04 1.64 1.31 3hdpA1 LEU 53 HG -0.48 0.08 -0.06 -0.04 1.64 1.13 3hdpA1 LEU 53 HD13 -0.35 -0.03 -0.13 -0.04 0.93 0.39 3hdpA1 LEU 53 HD23 -1.08 0.00 -0.17 -0.04 0.89 -0.40 3hdpA1 VAL 54 H 0.07 0.74 0.34 -0.55 8.24 8.84 3hdpA1 VAL 54 HA 0.02 0.32 1.09 -0.75 4.13 4.81 3hdpA1 VAL 54 HB 0.20 -0.03 0.04 -0.04 2.12 2.29 3hdpA1 VAL 54 HG13 0.13 -0.01 -0.17 -0.04 0.97 0.88 3hdpA1 VAL 54 HG23 0.17 0.03 -0.28 -0.04 0.95 0.83 3hdpA1 ALA 55 H 0.08 0.57 0.28 -0.55 8.40 8.79 3hdpA1 ALA 55 HA 0.06 0.49 1.04 -0.75 4.34 5.16 3hdpA1 ALA 55 HB3 0.10 -0.02 -0.15 -0.04 1.41 1.30 3hdpA1 PRO 56 HA 0.01 0.11 0.58 -0.51 4.44 4.63 3hdpA1 PRO 56 HB2 0.03 -0.01 0.00 -0.04 2.28 2.26 3hdpA1 PRO 56 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 3hdpA1 PRO 56 HG2 0.06 0.03 0.10 -0.04 2.03 2.17 3hdpA1 PRO 56 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 3hdpA1 PRO 56 HD2 0.05 0.15 0.25 -0.04 3.68 4.09 3hdpA1 PRO 56 HD3 0.02 0.19 0.18 -0.04 3.65 4.00 3hdpA1 ASP 57 H -0.04 0.43 0.28 -0.55 8.40 8.51 3hdpA1 ASP 57 HA 0.06 0.16 0.74 -0.75 4.63 4.84 3hdpA1 ASP 57 HB2 -0.61 -0.06 -0.39 -0.04 2.71 1.61 3hdpA1 ASP 57 HB3 -0.19 0.07 -0.34 -0.04 2.70 2.20 3hdpA1 GLY 58 H 0.01 0.18 0.09 -0.55 8.43 8.16 3hdpA1 GLY 58 HA2 0.02 0.13 0.43 -0.51 4.01 4.09 3hdpA1 GLY 58 HA3 0.00 0.08 0.35 -0.51 4.01 3.93 3hdpA1 GLU 59 H 0.01 0.21 0.14 -0.55 8.60 8.41 3hdpA1 GLU 59 HA 0.01 0.10 0.38 -0.75 4.29 4.02 3hdpA1 GLU 59 HB2 0.00 -0.03 0.10 -0.04 2.09 2.13 3hdpA1 GLU 59 HB3 0.00 0.07 0.05 -0.04 1.99 2.07 3hdpA1 GLU 59 HG2 0.01 -0.05 0.08 -0.04 2.34 2.35 3hdpA1 GLU 59 HG3 0.01 0.03 0.05 -0.04 2.34 2.38 3hdpA1 ASP 60 H -0.00 -0.06 -0.56 -0.55 8.40 7.23 3hdpA1 ASP 60 HA -0.01 0.20 0.64 -0.75 4.63 4.71 3hdpA1 ASP 60 HB2 -0.01 0.04 0.07 -0.04 2.71 2.77 3hdpA1 ASP 60 HB3 -0.00 -0.03 -0.00 -0.04 2.70 2.62 3hdpA1 SER 61 H -0.01 0.56 -0.12 -0.55 8.46 8.35 3hdpA1 SER 61 HA -0.01 0.14 0.46 -0.75 4.49 4.33 3hdpA1 SER 61 HB2 -0.02 -0.13 0.36 -0.04 3.95 4.12 3hdpA1 SER 61 HB3 -0.01 0.02 0.26 -0.04 3.93 4.16 3hdpA1 PRO 62 HA -0.01 0.10 0.45 -0.51 4.44 4.48 3hdpA1 PRO 62 HB2 0.02 0.01 0.04 -0.04 2.28 2.31 3hdpA1 PRO 62 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 3hdpA1 PRO 62 HG2 0.02 0.05 0.08 -0.04 2.03 2.14 3hdpA1 PRO 62 HG3 0.00 0.07 0.11 -0.04 2.03 2.18 3hdpA1 PRO 62 HD2 0.01 0.24 0.23 -0.04 3.68 4.11 3hdpA1 PRO 62 HD3 -0.00 0.16 0.25 -0.04 3.65 4.01 3hdpA1 ILE 63 H -0.01 0.16 -0.33 -0.55 8.25 7.51 3hdpA1 ILE 63 HA -0.10 0.08 0.40 -0.75 4.18 3.80 3hdpA1 ILE 63 HB -0.02 0.03 -0.03 -0.04 1.89 1.83 3hdpA1 ILE 63 HG12 -0.07 0.07 -0.11 -0.04 1.49 1.34 3hdpA1 ILE 63 HG13 -0.14 -0.03 0.02 -0.04 1.21 1.02 3hdpA1 ILE 63 HG23 -0.01 -0.00 -0.24 -0.04 0.93 0.64 3hdpA1 ILE 63 HD13 -0.43 -0.00 -0.03 -0.04 0.88 0.38 3hdpA1 ASN 64 H -0.02 0.50 -0.41 -0.55 8.53 8.04 3hdpA1 ASN 64 HA -0.02 0.02 0.31 -0.75 4.76 4.32 3hdpA1 ASN 64 HB2 -0.01 0.20 0.06 -0.04 2.88 3.08 3hdpA1 ASN 64 HB3 -0.01 -0.02 -0.05 -0.04 2.79 2.67 3hdpA1 ASN 64 HD21 0.00 -0.00 0.05 -0.04 7.03 7.04 3hdpA1 ASN 64 HD22 -0.01 0.26 -0.12 -0.04 7.74 7.84 3hdpA1 LYS 65 H -0.03 0.30 -0.27 -0.55 8.42 7.87 3hdpA1 LYS 65 HA -0.02 0.06 0.42 -0.75 4.32 4.03 3hdpA1 LYS 65 HB2 -0.03 0.11 0.09 -0.04 1.87 2.00 3hdpA1 LYS 65 HB3 -0.02 -0.01 -0.00 -0.04 1.79 1.72 3hdpA1 LYS 65 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.41 3hdpA1 LYS 65 HG3 -0.02 0.01 0.03 -0.04 1.46 1.43 3hdpA1 LYS 65 HD2 -0.02 0.03 0.04 -0.04 1.69 1.70 3hdpA1 LYS 65 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 3hdpA1 LYS 65 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 3hdpA1 LYS 65 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 3hdpA1 THR 66 H -0.08 0.17 -0.28 -0.55 8.28 7.53 3hdpA1 THR 66 HA -0.07 0.05 0.40 -0.75 4.39 4.02 3hdpA1 THR 66 HB -0.25 0.12 0.09 -0.04 4.32 4.24 3hdpA1 THR 66 HG23 -0.36 -0.00 -0.04 -0.04 1.22 0.77 3hdpA1 ILE 67 H -0.06 0.31 -0.35 -0.55 8.25 7.60 3hdpA1 ILE 67 HA -0.03 0.46 0.70 -0.75 4.18 4.55 3hdpA1 ILE 67 HB -0.00 -0.15 -0.19 -0.04 1.89 1.50 3hdpA1 ILE 67 HG12 -0.03 0.14 -0.04 -0.04 1.49 1.52 3hdpA1 ILE 67 HG13 -0.01 0.08 -0.26 -0.04 1.21 0.98 3hdpA1 ILE 67 HG23 -0.04 0.03 -0.31 -0.04 0.93 0.57 3hdpA1 ILE 67 HD13 0.00 -0.03 -0.15 -0.04 0.88 0.67 3hdpA1 LYS 68 H -0.03 0.37 -0.52 -0.55 8.42 7.69 3hdpA1 LYS 68 HA -0.01 0.02 0.38 -0.75 4.32 3.96 3hdpA1 LYS 68 HB2 -0.02 0.11 0.18 -0.04 1.87 2.10 3hdpA1 LYS 68 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.80 3hdpA1 LYS 68 HG2 -0.01 -0.02 -0.10 -0.04 1.46 1.29 3hdpA1 LYS 68 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 3hdpA1 LYS 68 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 3hdpA1 LYS 68 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.63 3hdpA1 LYS 68 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3hdpA1 LYS 68 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 3hdpA1 LYS 69 H -0.01 0.20 -0.22 -0.55 8.42 7.84 3hdpA1 LYS 69 HA -0.00 0.13 0.74 -0.75 4.32 4.43 3hdpA1 LYS 69 HB2 -0.00 0.05 0.06 -0.04 1.87 1.94 3hdpA1 LYS 69 HB3 0.00 -0.01 0.18 -0.04 1.79 1.92 3hdpA1 LYS 69 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.41 3hdpA1 LYS 69 HG3 -0.00 -0.04 -0.07 -0.04 1.46 1.31 3hdpA1 LYS 69 HD2 0.00 0.02 0.01 -0.04 1.69 1.67 3hdpA1 LYS 69 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 3hdpA1 LYS 69 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 3hdpA1 LYS 69 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 3hdpA1 GLY 70 H -0.00 0.49 -0.75 -0.55 8.43 7.62 3hdpA1 GLY 70 HA2 0.02 -0.08 0.29 -0.51 4.01 3.72 3hdpA1 GLY 70 HA3 0.02 0.18 0.82 -0.51 4.01 4.52 3hdpA1 SER 71 H 0.05 -0.02 0.15 -0.55 8.46 8.09 3hdpA1 SER 71 HA 0.06 0.13 0.46 -0.75 4.49 4.38 3hdpA1 SER 71 HB2 0.16 -0.02 0.11 -0.04 3.95 4.16 3hdpA1 SER 71 HB3 0.28 0.11 0.14 -0.04 3.93 4.42 3hdpA1 THR 72 H -0.02 0.54 0.32 -0.55 8.28 8.57 3hdpA1 THR 72 HA -0.24 0.03 0.51 -0.75 4.39 3.94 3hdpA1 THR 72 HB -0.04 0.16 -0.27 -0.04 4.32 4.13 3hdpA1 THR 72 HG23 -0.05 -0.01 -0.12 -0.04 1.22 1.00 3hdpA1 PRO 73 HA -0.36 0.06 0.82 -0.51 4.44 4.45 3hdpA1 PRO 73 HB2 -0.09 0.02 0.06 -0.04 2.28 2.23 3hdpA1 PRO 73 HB3 -0.26 -0.02 0.09 -0.04 2.02 1.79 3hdpA1 PRO 73 HG2 -0.10 0.05 0.08 -0.04 2.03 2.02 3hdpA1 PRO 73 HG3 -0.07 0.02 0.06 -0.04 2.03 2.00 3hdpA1 PRO 73 HD2 -0.21 0.14 0.24 -0.04 3.68 3.81 3hdpA1 PRO 73 HD3 -0.64 0.08 0.13 -0.04 3.65 3.18 3hdpA1 TYR 74 H -0.03 0.44 0.34 -0.55 8.29 8.48 3hdpA1 TYR 74 HA -0.02 0.23 0.82 -0.75 4.56 4.84 3hdpA1 TYR 74 HB2 0.02 -0.02 0.14 -0.04 3.06 3.16 3hdpA1 TYR 74 HB3 -0.02 0.13 -0.22 -0.04 2.98 2.83 3hdpA1 TYR 74 HD2 -0.01 -0.01 -0.11 -0.04 7.15 6.98 3hdpA1 TYR 74 HE2 0.04 -0.03 -0.21 -0.04 6.85 6.61 3hdpA1 HIS 75 H -0.34 0.24 0.34 -0.55 8.41 8.11 3hdpA1 HIS 75 HA -0.07 0.28 0.52 -0.75 4.63 4.61 3hdpA1 HIS 75 HB2 -0.03 0.03 -0.04 -0.04 3.26 3.18 3hdpA1 HIS 75 HB3 -0.25 0.17 -0.21 -0.04 3.20 2.87 3hdpA1 HIS 75 HD2 -0.04 0.01 -0.55 -0.04 6.97 6.34 3hdpA1 HIS 75 HE1 -0.12 0.01 -0.14 -0.04 7.75 7.46 3hdpA1 ILE 76 H 0.07 0.38 0.32 -0.55 8.25 8.48 3hdpA1 ILE 76 HA -0.18 0.20 1.12 -0.75 4.18 4.58 3hdpA1 ILE 76 HB -0.08 0.00 0.16 -0.04 1.89 1.93 3hdpA1 ILE 76 HG12 -0.05 0.03 0.01 -0.04 1.49 1.43 3hdpA1 ILE 76 HG13 -0.00 -0.02 -0.14 -0.04 1.21 1.01 3hdpA1 ILE 76 HG23 -0.51 0.01 -0.04 -0.04 0.93 0.35 3hdpA1 ILE 76 HD13 0.04 0.01 -0.02 -0.04 0.88 0.87 3hdpA1 CYS 77 H -0.43 0.72 0.38 -0.55 8.50 8.62 3hdpA1 CYS 77 HA -0.16 0.23 1.04 -0.75 4.58 4.93 3hdpA1 CYS 77 HB2 -0.33 -0.01 -0.13 -0.04 2.97 2.46 3hdpA1 CYS 77 HB3 -1.02 -0.09 0.05 -0.04 2.97 1.86 3hdpA1 TYR 78 H 0.01 0.77 0.38 -0.55 8.29 8.89 3hdpA1 TYR 78 HA -0.04 0.17 1.10 -0.75 4.56 5.04 3hdpA1 TYR 78 HB2 -0.07 -0.02 0.10 -0.04 3.06 3.03 3hdpA1 TYR 78 HB3 -0.05 0.05 -0.03 -0.04 2.98 2.90 3hdpA1 TYR 78 HD2 -0.05 0.07 -0.16 -0.04 7.15 6.97 3hdpA1 TYR 78 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.75 3hdpA1 GLU 79 H 0.08 0.70 0.29 -0.55 8.60 9.12 3hdpA1 GLU 79 HA -0.02 0.17 0.68 -0.75 4.29 4.37 3hdpA1 GLU 79 HB2 0.04 0.02 0.17 -0.04 2.09 2.28 3hdpA1 GLU 79 HB3 0.01 -0.03 -0.03 -0.04 1.99 1.89 3hdpA1 GLU 79 HG2 -0.02 0.03 -0.06 -0.04 2.34 2.25 3hdpA1 GLU 79 HG3 0.08 -0.05 -0.10 -0.04 2.34 2.22 3hdpA1 VAL 80 H -0.03 0.79 0.39 -0.55 8.24 8.84 3hdpA1 VAL 80 HA -0.02 0.18 0.76 -0.75 4.13 4.29 3hdpA1 VAL 80 HB -0.03 -0.10 -0.12 -0.04 2.12 1.83 3hdpA1 VAL 80 HG13 -0.03 0.03 -0.28 -0.04 0.97 0.66 3hdpA1 VAL 80 HG23 -0.03 -0.02 -0.33 -0.04 0.95 0.53 3hdpA1 GLU 81 H -0.02 0.20 0.09 -0.55 8.60 8.31 3hdpA1 GLU 81 HA -0.02 0.08 0.46 -0.75 4.29 4.06 3hdpA1 GLU 81 HB2 -0.02 0.04 0.16 -0.04 2.09 2.23 3hdpA1 GLU 81 HB3 -0.02 -0.00 0.03 -0.04 1.99 1.96 3hdpA1 GLU 81 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 3hdpA1 GLU 81 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 3hdpA1 ASP 82 H -0.02 0.19 -0.03 -0.55 8.40 7.99 3hdpA1 ASP 82 HA -0.02 0.21 0.82 -0.75 4.63 4.88 3hdpA1 ASP 82 HB2 -0.01 0.14 -0.03 -0.04 2.71 2.77 3hdpA1 ASP 82 HB3 -0.02 -0.00 0.14 -0.04 2.70 2.78 3hdpA1 ILE 83 H -0.02 0.27 -0.01 -0.55 8.25 7.94 3hdpA1 ILE 83 HA -0.03 0.10 0.23 -0.75 4.18 3.73 3hdpA1 ILE 83 HB -0.03 0.05 -0.09 -0.04 1.89 1.78 3hdpA1 ILE 83 HG12 -0.03 0.01 -0.24 -0.04 1.49 1.18 3hdpA1 ILE 83 HG13 -0.04 -0.01 -0.14 -0.04 1.21 0.98 3hdpA1 ILE 83 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.76 3hdpA1 ILE 83 HD13 -0.05 0.02 -0.35 -0.04 0.88 0.45 3hdpA1 GLN 84 H -0.02 0.12 -0.15 -0.55 8.47 7.87 3hdpA1 GLN 84 HA -0.01 0.12 0.38 -0.75 4.36 4.09 3hdpA1 GLN 84 HB2 -0.01 0.00 0.06 -0.04 2.15 2.17 3hdpA1 GLN 84 HB3 -0.01 0.04 -0.03 -0.04 2.02 1.98 3hdpA1 GLN 84 HG2 -0.00 0.05 -0.01 -0.04 2.40 2.40 3hdpA1 GLN 84 HG3 -0.00 0.02 -0.03 -0.04 2.39 2.34 3hdpA1 GLN 84 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 3hdpA1 GLN 84 HE22 0.01 0.01 0.00 -0.04 7.69 7.68 3hdpA1 LYS 85 H -0.01 0.06 -0.34 -0.55 8.42 7.57 3hdpA1 LYS 85 HA -0.01 0.11 0.40 -0.75 4.32 4.06 3hdpA1 LYS 85 HB2 -0.02 0.05 0.10 -0.04 1.87 1.96 3hdpA1 LYS 85 HB3 -0.02 0.06 -0.02 -0.04 1.79 1.77 3hdpA1 LYS 85 HG2 -0.01 0.05 -0.01 -0.04 1.46 1.45 3hdpA1 LYS 85 HG3 -0.01 -0.09 0.00 -0.04 1.46 1.32 3hdpA1 LYS 85 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 3hdpA1 LYS 85 HD3 -0.01 0.05 -0.01 -0.04 1.68 1.67 3hdpA1 LYS 85 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 3hdpA1 LYS 85 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 3hdpA1 SER 86 H -0.03 0.39 -0.18 -0.55 8.46 8.09 3hdpA1 SER 86 HA -0.05 0.06 0.39 -0.75 4.49 4.14 3hdpA1 SER 86 HB2 -0.04 0.04 0.06 -0.04 3.95 3.97 3hdpA1 SER 86 HB3 -0.07 0.03 -0.08 -0.04 3.93 3.77 3hdpA1 ILE 87 H -0.03 0.62 -0.15 -0.55 8.25 8.14 3hdpA1 ILE 87 HA -0.03 0.03 0.29 -0.75 4.18 3.72 3hdpA1 ILE 87 HB -0.00 0.03 0.11 -0.04 1.89 1.99 3hdpA1 ILE 87 HG12 -0.00 -0.00 -0.12 -0.04 1.49 1.33 3hdpA1 ILE 87 HG13 -0.02 0.08 -0.05 -0.04 1.21 1.19 3hdpA1 ILE 87 HG23 0.03 -0.00 -0.24 -0.04 0.93 0.67 3hdpA1 ILE 87 HD13 0.01 -0.03 -0.19 -0.04 0.88 0.63 3hdpA1 GLU 88 H -0.00 0.49 -0.15 -0.55 8.60 8.38 3hdpA1 GLU 88 HA 0.02 0.03 0.37 -0.75 4.29 3.95 3hdpA1 GLU 88 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 3hdpA1 GLU 88 HB3 0.00 0.14 0.15 -0.04 1.99 2.24 3hdpA1 GLU 88 HG2 -0.00 0.08 -0.04 -0.04 2.34 2.34 3hdpA1 GLU 88 HG3 0.01 0.01 -0.48 -0.04 2.34 1.83 3hdpA1 GLU 89 H -0.01 0.46 -0.30 -0.55 8.60 8.19 3hdpA1 GLU 89 HA -0.00 0.03 0.42 -0.75 4.29 3.98 3hdpA1 GLU 89 HB2 -0.02 0.05 0.10 -0.04 2.09 2.18 3hdpA1 GLU 89 HB3 -0.03 0.05 0.18 -0.04 1.99 2.15 3hdpA1 GLU 89 HG2 -0.02 0.01 -0.22 -0.04 2.34 2.06 3hdpA1 GLU 89 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27 3hdpA1 MET 90 H -0.03 0.69 -0.05 -0.55 8.47 8.52 3hdpA1 MET 90 HA 0.04 0.06 0.48 -0.75 4.52 4.35 3hdpA1 MET 90 HB2 -0.13 0.06 -0.01 -0.04 2.15 2.03 3hdpA1 MET 90 HB3 -0.34 -0.06 0.00 -0.04 2.03 1.58 3hdpA1 MET 90 HG2 -0.16 -0.03 -0.04 -0.04 2.63 2.36 3hdpA1 MET 90 HG3 -0.12 0.27 0.07 -0.04 2.56 2.74 3hdpA1 MET 90 HE3 -0.27 -0.00 -0.06 -0.04 2.10 1.72 3hdpA1 SER 91 H 0.04 0.42 -0.39 -0.55 8.46 7.98 3hdpA1 SER 91 HA 0.12 0.30 0.48 -0.75 4.49 4.63 3hdpA1 SER 91 HB2 0.04 0.13 0.10 -0.04 3.95 4.18 3hdpA1 SER 91 HB3 0.06 -0.08 0.12 -0.04 3.93 3.98 3hdpA1 GLN 92 H 0.05 0.34 -0.66 -0.55 8.47 7.65 3hdpA1 GLN 92 HA 0.04 0.10 0.68 -0.75 4.36 4.42 3hdpA1 GLN 92 HB2 0.03 0.21 0.11 -0.04 2.15 2.46 3hdpA1 GLN 92 HB3 0.02 -0.08 0.13 -0.04 2.02 2.05 3hdpA1 GLN 92 HG2 0.02 -0.07 0.02 -0.04 2.40 2.33 3hdpA1 GLN 92 HG3 0.02 0.24 0.05 -0.04 2.39 2.67 3hdpA1 GLN 92 HE21 0.01 -0.05 0.00 -0.04 6.97 6.89 3hdpA1 GLN 92 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 3hdpA1 ILE 93 H 0.11 0.45 -0.31 -0.55 8.25 7.94 3hdpA1 ILE 93 HA 0.02 0.24 1.04 -0.75 4.18 4.73 3hdpA1 ILE 93 HB 0.04 -0.04 0.20 -0.04 1.89 2.05 3hdpA1 ILE 93 HG12 0.11 0.05 0.11 -0.04 1.49 1.72 3hdpA1 ILE 93 HG13 0.28 0.00 0.10 -0.04 1.21 1.55 3hdpA1 ILE 93 HG23 0.03 -0.00 -0.15 -0.04 0.93 0.76 3hdpA1 ILE 93 HD13 0.08 -0.02 0.00 -0.04 0.88 0.90 3hdpA1 GLY 94 H 0.02 0.24 -0.16 -0.55 8.43 7.98 3hdpA1 GLY 94 HA2 -0.04 0.00 0.31 -0.51 4.01 3.78 3hdpA1 GLY 94 HA3 -0.15 0.09 0.61 -0.51 4.01 4.05 3hdpA1 TYR 95 H 0.16 0.29 -0.18 -0.55 8.29 8.00 3hdpA1 TYR 95 HA 0.04 0.25 0.86 -0.75 4.56 4.95 3hdpA1 TYR 95 HB2 0.01 0.15 -0.24 -0.04 3.06 2.94 3hdpA1 TYR 95 HB3 0.03 -0.06 -0.27 -0.04 2.98 2.64 3hdpA1 TYR 95 HD2 -0.03 0.05 -0.23 -0.04 7.15 6.91 3hdpA1 TYR 95 HE2 -0.07 0.03 -0.08 -0.04 6.85 6.69 3hdpA1 THR 96 H 0.25 0.56 0.32 -0.55 8.28 8.86 3hdpA1 THR 96 HA 0.16 0.14 0.88 -0.75 4.39 4.81 3hdpA1 THR 96 HB 0.30 -0.01 0.18 -0.04 4.32 4.75 3hdpA1 THR 96 HG23 0.16 0.05 -0.02 -0.04 1.22 1.37 3hdpA1 LEU 97 H 0.15 0.12 0.14 -0.55 8.37 8.24 3hdpA1 LEU 97 HA 0.20 0.14 0.59 -0.75 4.35 4.52 3hdpA1 LEU 97 HB2 0.10 0.02 0.01 -0.04 1.64 1.73 3hdpA1 LEU 97 HB3 0.11 -0.04 0.05 -0.04 1.64 1.72 3hdpA1 LEU 97 HG 0.13 -0.03 -0.42 -0.04 1.64 1.29 3hdpA1 LEU 97 HD13 0.10 0.05 -0.06 -0.04 0.93 0.98 3hdpA1 LEU 97 HD23 0.06 -0.03 -0.12 -0.04 0.89 0.76 3hdpA1 PHE 98 H 0.33 0.48 0.25 -0.55 8.34 8.84 3hdpA1 PHE 98 HA 0.07 0.08 0.89 -0.75 4.62 4.91 3hdpA1 PHE 98 HB2 0.21 0.31 0.23 -0.04 3.15 3.86 3hdpA1 PHE 98 HB3 0.17 -0.03 0.09 -0.04 3.06 3.25 3hdpA1 PHE 98 HD2 0.09 0.02 -0.39 -0.04 7.28 6.95 3hdpA1 PHE 98 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.22 3hdpA1 PHE 98 HZ -0.17 -0.01 -0.08 -0.04 7.32 7.02 3hdpA1 LYS 99 H 0.03 0.14 0.02 -0.55 8.42 8.06 3hdpA1 LYS 99 HA 0.03 -0.08 0.37 -0.75 4.32 3.89 3hdpA1 LYS 99 HB2 0.05 0.05 -0.04 -0.04 1.87 1.88 3hdpA1 LYS 99 HB3 0.02 -0.01 0.04 -0.04 1.79 1.80 3hdpA1 LYS 99 HG2 -0.03 -0.00 0.06 -0.04 1.46 1.45 3hdpA1 LYS 99 HG3 -0.08 -0.02 0.06 -0.04 1.46 1.37 3hdpA1 LYS 99 HD2 -0.06 0.01 0.00 -0.04 1.69 1.60 3hdpA1 LYS 99 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 3hdpA1 LYS 99 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 3hdpA1 LYS 99 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 3hdpA1 LYS 100 H 0.05 -0.02 -0.01 -0.55 8.42 7.88 3hdpA1 LYS 100 HA 0.03 -0.05 0.32 -0.75 4.32 3.86 3hdpA1 LYS 100 HB2 0.02 -0.06 -0.43 -0.04 1.87 1.36 3hdpA1 LYS 100 HB3 0.02 0.13 -0.02 -0.04 1.79 1.88 3hdpA1 LYS 100 HG2 0.01 -0.06 0.14 -0.04 1.46 1.52 3hdpA1 LYS 100 HG3 0.02 -0.03 0.05 -0.04 1.46 1.45 3hdpA1 LYS 100 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 3hdpA1 LYS 100 HD3 0.01 0.06 0.00 -0.04 1.68 1.72 3hdpA1 LYS 100 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 3hdpA1 LYS 100 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 3hdpA1 ALA 101 H 0.01 0.19 0.22 -0.55 8.40 8.27 3hdpA1 ALA 101 HA -0.01 0.29 0.91 -0.75 4.34 4.78 3hdpA1 ALA 101 HB3 -0.01 -0.04 -0.08 -0.04 1.41 1.24 3hdpA1 GLU 102 H -0.03 0.59 0.35 -0.55 8.60 8.96 3hdpA1 GLU 102 HA -0.01 0.13 0.95 -0.75 4.29 4.60 3hdpA1 GLU 102 HB2 -0.00 0.04 -0.01 -0.04 2.09 2.08 3hdpA1 GLU 102 HB3 -0.00 -0.03 0.09 -0.04 1.99 2.00 3hdpA1 GLU 102 HG2 0.01 -0.01 -0.47 -0.04 2.34 1.84 3hdpA1 GLU 102 HG3 0.01 0.01 -0.10 -0.04 2.34 2.23 3hdpA1 ILE 103 H -0.01 0.10 0.13 -0.55 8.25 7.92 3hdpA1 ILE 103 HA -0.02 0.12 0.05 -0.75 4.18 3.58 3hdpA1 ILE 103 HB -0.01 0.01 -0.07 -0.04 1.89 1.78 3hdpA1 ILE 103 HG12 -0.00 -0.05 0.11 -0.04 1.49 1.51 3hdpA1 ILE 103 HG13 -0.00 -0.04 -0.08 -0.04 1.21 1.04 3hdpA1 ILE 103 HG23 -0.01 0.02 0.04 -0.04 0.93 0.94 3hdpA1 ILE 103 HD13 -0.00 0.00 -0.02 -0.04 0.88 0.83 3hdpA1 ALA 104 H -0.01 0.61 -0.10 -0.55 8.40 8.34 3hdpA1 ALA 104 HA 0.01 0.19 0.87 -0.75 4.34 4.66 3hdpA1 ALA 104 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 3hdpA1 PRO 105 HA 0.02 0.06 0.40 -0.51 4.44 4.41 3hdpA1 PRO 105 HB2 0.02 0.08 -0.01 -0.04 2.28 2.32 3hdpA1 PRO 105 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 3hdpA1 PRO 105 HG2 0.02 0.00 -0.01 -0.04 2.03 2.00 3hdpA1 PRO 105 HG3 0.01 -0.01 0.06 -0.04 2.03 2.05 3hdpA1 PRO 105 HD2 0.01 0.14 0.21 -0.04 3.68 4.01 3hdpA1 PRO 105 HD3 0.01 0.22 -0.03 -0.04 3.65 3.81 3hdpA1 ALA 106 H 0.05 0.09 -0.43 -0.55 8.40 7.57 3hdpA1 ALA 106 HA 0.09 0.17 0.52 -0.75 4.34 4.37 3hdpA1 ALA 106 HB3 0.12 0.01 -0.06 -0.04 1.41 1.43 3hdpA1 ILE 107 H 0.06 0.32 -0.41 -0.55 8.25 7.66 3hdpA1 ILE 107 HA 0.01 0.26 0.86 -0.75 4.18 4.56 3hdpA1 ILE 107 HB -0.02 0.02 0.12 -0.04 1.89 1.97 3hdpA1 ILE 107 HG12 0.14 0.11 -0.29 -0.04 1.49 1.41 3hdpA1 ILE 107 HG13 0.18 -0.18 -0.35 -0.04 1.21 0.81 3hdpA1 ILE 107 HG23 -0.17 0.02 0.00 -0.04 0.93 0.74 3hdpA1 ILE 107 HD13 0.10 0.01 -0.15 -0.04 0.88 0.80 3hdpA1 ASP 108 H 0.02 0.24 -0.29 -0.55 8.40 7.83 3hdpA1 ASP 108 HA 0.01 0.05 0.27 -0.75 4.63 4.20 3hdpA1 ASP 108 HB2 -0.02 0.19 -0.07 -0.04 2.71 2.76 3hdpA1 ASP 108 HB3 -0.01 -0.00 0.19 -0.04 2.70 2.83 3hdpA1 ASN 109 H 0.01 0.33 -0.24 -0.55 8.53 8.08 3hdpA1 ASN 109 HA -0.00 -0.14 -0.12 -0.75 4.76 3.75 3hdpA1 ASN 109 HB2 -0.00 0.33 0.15 -0.04 2.88 3.31 3hdpA1 ASN 109 HB3 -0.00 -0.08 0.12 -0.04 2.79 2.79 3hdpA1 ASN 109 HD21 0.00 -0.02 -0.09 -0.04 7.03 6.88 3hdpA1 ASN 109 HD22 0.00 0.10 -0.14 -0.04 7.74 7.66 3hdpA1 ARG 110 H -0.02 0.39 -0.33 -0.55 8.46 7.94 3hdpA1 ARG 110 HA -0.03 0.04 0.53 -0.75 4.34 4.12 3hdpA1 ARG 110 HB2 -0.06 -0.03 0.12 -0.04 1.90 1.89 3hdpA1 ARG 110 HB3 -0.06 0.19 0.18 -0.04 1.80 2.08 3hdpA1 ARG 110 HG2 -0.04 0.02 0.08 -0.04 1.67 1.70 3hdpA1 ARG 110 HG3 -0.03 -0.02 -0.00 -0.04 1.67 1.58 3hdpA1 ARG 110 HD2 -0.05 -0.05 0.02 -0.04 3.22 3.10 3hdpA1 ARG 110 HD3 -0.07 0.04 0.04 -0.04 3.22 3.19 3hdpA1 LYS 111 H -0.03 0.08 0.18 -0.55 8.42 8.10 3hdpA1 LYS 111 HA -0.03 0.18 0.31 -0.75 4.32 4.03 3hdpA1 LYS 111 HB2 -0.03 -0.11 0.07 -0.04 1.87 1.75 3hdpA1 LYS 111 HB3 -0.03 0.01 -0.11 -0.04 1.79 1.61 3hdpA1 LYS 111 HG2 -0.02 0.01 -0.18 -0.04 1.46 1.23 3hdpA1 LYS 111 HG3 -0.02 0.04 0.03 -0.04 1.46 1.47 3hdpA1 LYS 111 HD2 -0.02 -0.09 -0.02 -0.04 1.69 1.52 3hdpA1 LYS 111 HD3 -0.02 0.02 -0.12 -0.04 1.68 1.52 3hdpA1 LYS 111 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.96 3hdpA1 LYS 111 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3hdpA1 VAL 112 H -0.06 0.50 0.28 -0.55 8.24 8.41 3hdpA1 VAL 112 HA -0.10 0.34 0.88 -0.75 4.13 4.49 3hdpA1 VAL 112 HB -0.21 -0.01 0.05 -0.04 2.12 1.91 3hdpA1 VAL 112 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.65 3hdpA1 VAL 112 HG23 -0.11 0.02 -0.08 -0.04 0.95 0.74 3hdpA1 ALA 113 H -0.17 0.39 0.36 -0.55 8.40 8.44 3hdpA1 ALA 113 HA -0.11 0.22 0.82 -0.75 4.34 4.51 3hdpA1 ALA 113 HB3 -0.02 -0.01 -0.04 -0.04 1.41 1.30 3hdpA1 PHE 114 H 0.11 0.34 0.27 -0.55 8.34 8.51 3hdpA1 PHE 114 HA -0.12 0.30 1.10 -0.75 4.62 5.15 3hdpA1 PHE 114 HB2 0.10 0.02 0.18 -0.04 3.15 3.41 3hdpA1 PHE 114 HB3 -0.37 0.04 -0.01 -0.04 3.06 2.68 3hdpA1 PHE 114 HD2 -0.06 0.16 -0.04 -0.04 7.28 7.30 3hdpA1 PHE 114 HE2 -0.55 -0.03 -0.16 -0.04 7.38 6.60 3hdpA1 PHE 114 HZ -0.33 -0.04 -0.14 -0.04 7.32 6.76 3hdpA1 LEU 115 H 0.04 0.66 0.40 -0.55 8.37 8.93 3hdpA1 LEU 115 HA 0.08 0.26 0.89 -0.75 4.35 4.83 3hdpA1 LEU 115 HB2 -0.02 -0.03 -0.08 -0.04 1.64 1.47 3hdpA1 LEU 115 HB3 0.15 -0.00 -0.15 -0.04 1.64 1.59 3hdpA1 LEU 115 HG 0.08 -0.01 -0.22 -0.04 1.64 1.45 3hdpA1 LEU 115 HD13 -0.01 -0.07 -0.57 -0.04 0.93 0.23 3hdpA1 LEU 115 HD23 -0.06 -0.01 -0.24 -0.04 0.89 0.54 3hdpA1 PHE 116 H 0.24 0.59 0.29 -0.55 8.34 8.92 3hdpA1 PHE 116 HA -0.03 0.35 0.99 -0.75 4.62 5.17 3hdpA1 PHE 116 HB2 -0.33 -0.00 -0.18 -0.04 3.15 2.60 3hdpA1 PHE 116 HB3 0.17 -0.01 0.06 -0.04 3.06 3.24 3hdpA1 PHE 116 HD2 -0.01 -0.03 -0.27 -0.04 7.28 6.93 3hdpA1 PHE 116 HE2 0.03 -0.01 -0.11 -0.04 7.38 7.24 3hdpA1 PHE 116 HZ 0.03 0.03 -0.06 -0.04 7.32 7.28 3hdpA1 SER 117 H -0.56 0.65 0.26 -0.55 8.46 8.27 3hdpA1 SER 117 HA -0.27 0.40 1.01 -0.75 4.49 4.88 3hdpA1 SER 117 HB2 -1.26 0.13 -0.04 -0.04 3.95 2.73 3hdpA1 SER 117 HB3 -0.33 0.11 0.14 -0.04 3.93 3.81 3hdpA1 THR 118 H -0.10 0.33 0.21 -0.55 8.28 8.17 3hdpA1 THR 118 HA 0.03 0.09 0.39 -0.75 4.39 4.14 3hdpA1 THR 118 HB 0.10 0.02 0.14 -0.04 4.32 4.53 3hdpA1 THR 118 HG23 -0.04 0.01 -0.03 -0.04 1.22 1.13 3hdpA1 ASP 119 H -0.23 -0.11 -0.63 -0.55 8.40 6.88 3hdpA1 ASP 119 HA -0.09 0.21 0.74 -0.75 4.63 4.73 3hdpA1 ASP 119 HB2 -0.18 -0.05 0.07 -0.04 2.71 2.50 3hdpA1 ASP 119 HB3 -0.12 0.05 -0.07 -0.04 2.70 2.51 3hdpA1 ILE 120 H -0.23 -0.02 0.03 -0.55 8.25 7.48 3hdpA1 ILE 120 HA -0.08 0.28 0.99 -0.75 4.18 4.61 3hdpA1 ILE 120 HB -0.01 0.02 0.10 -0.04 1.89 1.96 3hdpA1 ILE 120 HG12 -0.09 -0.12 -0.00 -0.04 1.49 1.24 3hdpA1 ILE 120 HG13 -0.02 0.14 -0.33 -0.04 1.21 0.97 3hdpA1 ILE 120 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.68 3hdpA1 ILE 120 HD13 0.15 -0.01 -0.07 -0.04 0.88 0.91 3hdpA1 GLY 121 H -0.45 0.51 0.12 -0.55 8.43 8.06 3hdpA1 GLY 121 HA2 -1.07 0.04 0.34 -0.51 4.01 2.82 3hdpA1 GLY 121 HA3 -0.22 0.11 0.57 -0.51 4.01 3.96 3hdpA1 LEU 122 H -0.01 0.16 0.24 -0.55 8.37 8.22 3hdpA1 LEU 122 HA -0.05 0.20 0.79 -0.75 4.35 4.54 3hdpA1 LEU 122 HB2 0.07 -0.06 0.17 -0.04 1.64 1.78 3hdpA1 LEU 122 HB3 0.02 0.17 0.28 -0.04 1.64 2.07 3hdpA1 LEU 122 HG -0.20 -0.01 -0.15 -0.04 1.64 1.24 3hdpA1 LEU 122 HD13 -0.52 0.03 -0.01 -0.04 0.93 0.39 3hdpA1 LEU 122 HD23 -0.51 -0.00 -0.05 -0.04 0.89 0.29 3hdpA1 ILE 123 H 0.03 0.66 0.52 -0.55 8.25 8.91 3hdpA1 ILE 123 HA 0.13 0.13 1.03 -0.75 4.18 4.72 3hdpA1 ILE 123 HB 0.19 0.00 0.13 -0.04 1.89 2.17 3hdpA1 ILE 123 HG12 -0.03 -0.03 -0.11 -0.04 1.49 1.27 3hdpA1 ILE 123 HG13 0.09 0.17 0.03 -0.04 1.21 1.46 3hdpA1 ILE 123 HG23 0.16 0.01 -0.18 -0.04 0.93 0.88 3hdpA1 ILE 123 HD13 -0.07 -0.05 -0.31 -0.04 0.88 0.40 3hdpA1 GLU 124 H 0.11 0.55 0.45 -0.55 8.60 9.15 3hdpA1 GLU 124 HA -0.04 0.37 1.20 -0.75 4.29 5.07 3hdpA1 GLU 124 HB2 -0.07 -0.01 -0.20 -0.04 2.09 1.77 3hdpA1 GLU 124 HB3 -0.04 -0.12 -0.02 -0.04 1.99 1.78 3hdpA1 GLU 124 HG2 -0.20 0.04 -0.14 -0.04 2.34 2.00 3hdpA1 GLU 124 HG3 -0.63 0.08 -0.06 -0.04 2.34 1.69 3hdpA1 LEU 125 H -0.11 0.50 0.39 -0.55 8.37 8.61 3hdpA1 LEU 125 HA -0.00 0.30 1.03 -0.75 4.35 4.93 3hdpA1 LEU 125 HB2 -0.06 -0.07 0.05 -0.04 1.64 1.52 3hdpA1 LEU 125 HB3 -0.04 -0.03 -0.06 -0.04 1.64 1.46 3hdpA1 LEU 125 HG -0.06 0.02 -0.25 -0.04 1.64 1.31 3hdpA1 LEU 125 HD13 -0.08 -0.01 -0.20 -0.04 0.93 0.60 3hdpA1 LEU 125 HD23 -0.04 0.05 -0.12 -0.04 0.89 0.74 3hdpA1 LEU 126 H -0.04 0.71 0.29 -0.55 8.37 8.79 3hdpA1 LEU 126 HA -0.09 0.31 1.00 -0.75 4.35 4.82 3hdpA1 LEU 126 HB2 -0.12 -0.04 -0.17 -0.04 1.64 1.27 3hdpA1 LEU 126 HB3 -0.12 -0.04 -0.08 -0.04 1.64 1.35 3hdpA1 LEU 126 HG -0.16 0.02 -0.42 -0.04 1.64 1.04 3hdpA1 LEU 126 HD13 -0.12 0.06 -0.06 -0.04 0.93 0.77 3hdpA1 LEU 126 HD23 -0.62 -0.01 -0.15 -0.04 0.89 0.07 3hdpA1 GLU 127 H -0.06 0.64 0.16 -0.55 8.60 8.79 3hdpA1 GLU 127 HA -0.04 0.25 0.67 -0.75 4.29 4.41 3hdpA1 GLU 127 HB2 -0.04 -0.16 0.02 -0.04 2.09 1.87 3hdpA1 GLU 127 HB3 -0.04 -0.05 0.21 -0.04 1.99 2.07 3hdpA1 GLU 127 HG2 -0.03 0.02 -0.17 -0.04 2.34 2.12 3hdpA1 GLU 127 HG3 -0.03 0.19 0.01 -0.04 2.34 2.47 3hdpA1 LYS 128 H -0.03 0.54 0.25 -0.55 8.42 8.62 3hdpA1 LYS 128 HA -0.04 0.09 0.18 -0.75 4.32 3.80 3hdpA1 LYS 128 HB2 -0.02 -0.00 0.02 -0.04 1.87 1.82 3hdpA1 LYS 128 HB3 -0.02 0.02 0.12 -0.04 1.79 1.86 3hdpA1 LYS 128 HG2 -0.02 0.02 0.02 -0.04 1.46 1.44 3hdpA1 LYS 128 HG3 -0.01 -0.01 0.00 -0.04 1.46 1.39 3hdpA1 LYS 128 HD2 -0.02 0.02 0.05 -0.04 1.69 1.70 3hdpA1 LYS 128 HD3 -0.01 0.01 0.02 -0.04 1.68 1.65 3hdpA1 LYS 128 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 3hdpA1 LYS 128 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95