============================================================================= 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. HIS 59 0.900 -2.110 -27.612 -13.722 -99.200 -91.000 PHE 61 1.000 -2.984 -16.669 -10.622 -99.200 -91.000 HIS 63 0.900 0.023 -26.689 -9.479 -99.200 -91.000 PHE 65 1.000 -2.558 -17.295 -5.489 -99.200 -91.000 HIS 73 0.900 -0.293 -26.434 8.224 -99.200 -91.000 HIS 77 0.900 2.575 -28.029 12.068 -99.200 -91.000 HIS 102 0.900 3.695 -10.397 -6.416 -99.200 -91.000 TYR 105 0.840 1.753 -16.846 -13.956 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3de9A1 ALA 1 HA -0.00 -0.07 0.15 -0.75 4.34 3.66 3de9A1 ALA 1 HB3 -0.00 -0.04 -0.02 -0.04 1.41 1.31 3de9A1 ASP 2 H 0.00 0.01 0.08 -0.55 8.40 7.95 3de9A1 ASP 2 HA 0.00 0.21 0.45 -0.75 4.63 4.54 3de9A1 ASP 2 HB2 0.01 0.06 0.12 -0.04 2.71 2.86 3de9A1 ASP 2 HB3 0.01 0.08 0.12 -0.04 2.70 2.86 3de9A1 LEU 3 H 0.02 0.21 0.17 -0.55 8.37 8.22 3de9A1 LEU 3 HA 0.05 0.16 0.34 -0.75 4.35 4.14 3de9A1 LEU 3 HB2 0.06 0.10 0.14 -0.04 1.64 1.91 3de9A1 LEU 3 HB3 0.06 -0.08 0.17 -0.04 1.64 1.74 3de9A1 LEU 3 HG 0.21 0.08 0.03 -0.04 1.64 1.92 3de9A1 LEU 3 HD13 0.16 0.02 -0.10 -0.04 0.93 0.96 3de9A1 LEU 3 HD23 0.14 -0.03 -0.21 -0.04 0.89 0.76 3de9A1 GLU 4 H 0.03 0.08 -0.15 -0.55 8.60 8.01 3de9A1 GLU 4 HA 0.05 0.09 0.26 -0.75 4.29 3.94 3de9A1 GLU 4 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 3de9A1 GLU 4 HB3 0.02 0.05 0.05 -0.04 1.99 2.08 3de9A1 GLU 4 HG2 0.02 0.06 0.04 -0.04 2.34 2.42 3de9A1 GLU 4 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 3de9A1 ASP 5 H 0.02 0.11 -0.18 -0.55 8.40 7.80 3de9A1 ASP 5 HA 0.02 0.07 0.51 -0.75 4.63 4.48 3de9A1 ASP 5 HB2 0.01 -0.06 0.12 -0.04 2.71 2.74 3de9A1 ASP 5 HB3 0.01 0.06 -0.07 -0.04 2.70 2.66 3de9A1 ASN 6 H 0.03 0.56 -0.21 -0.55 8.53 8.37 3de9A1 ASN 6 HA 0.02 0.00 0.54 -0.75 4.76 4.57 3de9A1 ASN 6 HB2 0.03 0.18 0.12 -0.04 2.88 3.17 3de9A1 ASN 6 HB3 0.02 0.01 0.01 -0.04 2.79 2.79 3de9A1 ASN 6 HD21 -0.03 0.16 -0.33 -0.04 7.03 6.79 3de9A1 ASN 6 HD22 -0.02 -0.05 -0.43 -0.04 7.74 7.20 3de9A1 MET 7 H 0.07 0.48 -0.14 -0.55 8.47 8.33 3de9A1 MET 7 HA 0.11 0.04 0.46 -0.75 4.52 4.38 3de9A1 MET 7 HB2 0.08 0.09 0.14 -0.04 2.15 2.41 3de9A1 MET 7 HB3 0.11 -0.03 0.05 -0.04 2.03 2.11 3de9A1 MET 7 HG2 0.15 0.15 0.01 -0.04 2.63 2.90 3de9A1 MET 7 HG3 0.16 -0.05 -0.06 -0.04 2.56 2.57 3de9A1 MET 7 HE3 0.38 0.01 -0.08 -0.04 2.10 2.38 3de9A1 GLU 8 H 0.04 0.35 -0.24 -0.55 8.60 8.21 3de9A1 GLU 8 HA 0.04 0.03 0.62 -0.75 4.29 4.23 3de9A1 GLU 8 HB2 0.03 0.02 0.11 -0.04 2.09 2.20 3de9A1 GLU 8 HB3 0.03 0.11 0.20 -0.04 1.99 2.29 3de9A1 GLU 8 HG2 0.02 0.01 -0.19 -0.04 2.34 2.14 3de9A1 GLU 8 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 3de9A1 THR 9 H 0.03 0.66 -0.05 -0.55 8.28 8.38 3de9A1 THR 9 HA 0.02 -0.02 0.58 -0.75 4.39 4.22 3de9A1 THR 9 HB 0.03 0.12 0.24 -0.04 4.32 4.66 3de9A1 THR 9 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.09 3de9A1 LEU 10 H 0.05 0.83 0.00 -0.55 8.37 8.71 3de9A1 LEU 10 HA 0.04 -0.02 0.40 -0.75 4.35 4.02 3de9A1 LEU 10 HB2 0.09 0.08 0.17 -0.04 1.64 1.93 3de9A1 LEU 10 HB3 0.07 -0.00 -0.06 -0.04 1.64 1.60 3de9A1 LEU 10 HG 0.07 -0.03 -0.01 -0.04 1.64 1.63 3de9A1 LEU 10 HD13 0.06 -0.02 0.04 -0.04 0.93 0.97 3de9A1 LEU 10 HD23 0.16 0.02 -0.10 -0.04 0.89 0.92 3de9A1 ASN 11 H 0.05 0.53 -0.26 -0.55 8.53 8.31 3de9A1 ASN 11 HA 0.04 -0.00 0.29 -0.75 4.76 4.34 3de9A1 ASN 11 HB2 0.06 0.11 0.16 -0.04 2.88 3.17 3de9A1 ASN 11 HB3 0.04 -0.01 0.20 -0.04 2.79 2.97 3de9A1 ASN 11 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.96 3de9A1 ASN 11 HD22 0.03 -0.00 -0.01 -0.04 7.74 7.71 3de9A1 ASP 12 H 0.03 0.84 0.02 -0.55 8.40 8.74 3de9A1 ASP 12 HA 0.02 -0.04 0.41 -0.75 4.63 4.27 3de9A1 ASP 12 HB2 0.02 0.12 0.24 -0.04 2.71 3.05 3de9A1 ASP 12 HB3 0.02 -0.08 -0.02 -0.04 2.70 2.58 3de9A1 ASN 13 H 0.02 0.66 -0.06 -0.55 8.53 8.60 3de9A1 ASN 13 HA 0.01 -0.04 0.52 -0.75 4.76 4.50 3de9A1 ASN 13 HB2 0.02 0.20 0.08 -0.04 2.88 3.14 3de9A1 ASN 13 HB3 0.02 -0.08 0.02 -0.04 2.79 2.70 3de9A1 ASN 13 HD21 0.01 -0.07 0.00 -0.04 7.03 6.93 3de9A1 ASN 13 HD22 0.02 0.30 0.01 -0.04 7.74 8.03 3de9A1 LEU 14 H 0.02 0.50 -0.33 -0.55 8.37 8.02 3de9A1 LEU 14 HA 0.02 -0.03 0.48 -0.75 4.35 4.07 3de9A1 LEU 14 HB2 0.02 0.30 0.21 -0.04 1.64 2.13 3de9A1 LEU 14 HB3 0.02 0.02 0.04 -0.04 1.64 1.69 3de9A1 LEU 14 HG 0.01 -0.05 -0.02 -0.04 1.64 1.54 3de9A1 LEU 14 HD13 0.01 0.01 0.01 -0.04 0.93 0.93 3de9A1 LEU 14 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 3de9A1 LYS 15 H 0.02 0.44 -0.07 -0.55 8.42 8.25 3de9A1 LYS 15 HA 0.01 0.03 0.52 -0.75 4.32 4.13 3de9A1 LYS 15 HB2 0.01 0.15 0.15 -0.04 1.87 2.14 3de9A1 LYS 15 HB3 0.01 -0.05 -0.00 -0.04 1.79 1.71 3de9A1 LYS 15 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 3de9A1 LYS 15 HG3 0.02 0.05 0.05 -0.04 1.46 1.54 3de9A1 LYS 15 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 3de9A1 LYS 15 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 3de9A1 LYS 15 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 3de9A1 LYS 15 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 3de9A1 VAL 16 H 0.01 0.52 -0.06 -0.55 8.24 8.17 3de9A1 VAL 16 HA 0.01 0.01 0.40 -0.75 4.13 3.80 3de9A1 VAL 16 HB 0.01 0.21 0.15 -0.04 2.12 2.45 3de9A1 VAL 16 HG13 0.01 -0.03 -0.15 -0.04 0.97 0.76 3de9A1 VAL 16 HG23 0.01 0.03 0.00 -0.04 0.95 0.95 3de9A1 ILE 17 H 0.01 0.38 -0.40 -0.55 8.25 7.68 3de9A1 ILE 17 HA 0.01 -0.03 0.43 -0.75 4.18 3.84 3de9A1 ILE 17 HB 0.01 0.16 0.15 -0.04 1.89 2.17 3de9A1 ILE 17 HG12 0.01 0.36 0.05 -0.04 1.49 1.87 3de9A1 ILE 17 HG13 0.01 -0.06 -0.02 -0.04 1.21 1.10 3de9A1 ILE 17 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.72 3de9A1 ILE 17 HD13 0.01 -0.06 -0.02 -0.04 0.88 0.76 3de9A1 GLU 18 H 0.01 0.43 -0.04 -0.55 8.60 8.45 3de9A1 GLU 18 HA 0.00 0.02 0.35 -0.75 4.29 3.91 3de9A1 GLU 18 HB2 0.01 0.06 0.16 -0.04 2.09 2.28 3de9A1 GLU 18 HB3 0.01 -0.05 0.12 -0.04 1.99 2.03 3de9A1 GLU 18 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 3de9A1 GLU 18 HG3 0.01 0.02 0.13 -0.04 2.34 2.46 3de9A1 LYS 19 H 0.01 0.24 -0.61 -0.55 8.42 7.51 3de9A1 LYS 19 HA 0.00 0.15 0.80 -0.75 4.32 4.52 3de9A1 LYS 19 HB2 0.01 0.11 -0.00 -0.04 1.87 1.94 3de9A1 LYS 19 HB3 0.00 -0.08 0.12 -0.04 1.79 1.79 3de9A1 LYS 19 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 3de9A1 LYS 19 HG3 0.01 -0.02 -0.14 -0.04 1.46 1.26 3de9A1 LYS 19 HD2 0.01 0.05 -0.08 -0.04 1.69 1.63 3de9A1 LYS 19 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 3de9A1 LYS 19 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 3de9A1 LYS 19 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 3de9A1 ALA 20 H 0.00 0.53 -0.22 -0.55 8.40 8.16 3de9A1 ALA 20 HA 0.00 0.01 0.33 -0.75 4.34 3.93 3de9A1 ALA 20 HB3 0.00 0.00 0.12 -0.04 1.41 1.49 3de9A1 ASP 21 H 0.00 0.05 0.22 -0.55 8.40 8.12 3de9A1 ASP 21 HA 0.00 0.20 0.71 -0.75 4.63 4.79 3de9A1 ASP 21 HB2 0.00 -0.10 0.15 -0.04 2.71 2.72 3de9A1 ASP 21 HB3 0.00 -0.01 0.03 -0.04 2.70 2.68 3de9A1 ASN 22 H -0.00 0.07 0.13 -0.55 8.53 8.18 3de9A1 ASN 22 HA -0.00 0.29 0.90 -0.75 4.76 5.19 3de9A1 ASN 22 HB2 -0.00 -0.07 0.12 -0.04 2.88 2.89 3de9A1 ASN 22 HB3 -0.00 0.15 -0.15 -0.04 2.79 2.75 3de9A1 ASN 22 HD21 -0.00 0.07 0.02 -0.04 7.03 7.08 3de9A1 ASN 22 HD22 -0.00 0.07 -0.03 -0.04 7.74 7.74 3de9A1 ALA 23 H -0.00 0.24 0.18 -0.55 8.40 8.26 3de9A1 ALA 23 HA -0.01 0.08 0.40 -0.75 4.34 4.06 3de9A1 ALA 23 HB3 -0.01 0.07 0.15 -0.04 1.41 1.58 3de9A1 ALA 24 H -0.00 0.12 -0.05 -0.55 8.40 7.91 3de9A1 ALA 24 HA -0.01 0.09 0.35 -0.75 4.34 4.02 3de9A1 ALA 24 HB3 -0.00 0.03 0.06 -0.04 1.41 1.45 3de9A1 GLN 25 H -0.00 0.07 -0.32 -0.55 8.47 7.67 3de9A1 GLN 25 HA 0.00 0.08 0.51 -0.75 4.36 4.20 3de9A1 GLN 25 HB2 0.00 0.06 0.20 -0.04 2.15 2.36 3de9A1 GLN 25 HB3 0.00 0.12 0.04 -0.04 2.02 2.14 3de9A1 GLN 25 HG2 0.00 0.08 0.05 -0.04 2.40 2.49 3de9A1 GLN 25 HG3 0.00 -0.07 0.00 -0.04 2.39 2.28 3de9A1 GLN 25 HE21 0.00 0.03 0.05 -0.04 6.97 7.02 3de9A1 GLN 25 HE22 0.00 0.04 0.02 -0.04 7.69 7.71 3de9A1 VAL 26 H -0.00 0.36 -0.03 -0.55 8.24 8.02 3de9A1 VAL 26 HA 0.00 0.04 0.49 -0.75 4.13 3.91 3de9A1 VAL 26 HB -0.00 0.05 0.17 -0.04 2.12 2.29 3de9A1 VAL 26 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 3de9A1 VAL 26 HG23 0.00 0.04 0.01 -0.04 0.95 0.96 3de9A1 LYS 27 H -0.01 0.70 -0.01 -0.55 8.42 8.55 3de9A1 LYS 27 HA -0.01 0.00 0.27 -0.75 4.32 3.83 3de9A1 LYS 27 HB2 -0.01 0.01 0.11 -0.04 1.87 1.93 3de9A1 LYS 27 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 3de9A1 LYS 27 HG2 -0.03 0.01 -0.08 -0.04 1.46 1.32 3de9A1 LYS 27 HG3 -0.02 0.08 -0.04 -0.04 1.46 1.44 3de9A1 LYS 27 HD2 -0.03 0.07 -0.20 -0.04 1.69 1.50 3de9A1 LYS 27 HD3 -0.02 -0.10 -0.21 -0.04 1.68 1.31 3de9A1 LYS 27 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 3de9A1 LYS 27 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 3de9A1 ASP 28 H -0.00 0.53 -0.16 -0.55 8.40 8.22 3de9A1 ASP 28 HA 0.00 -0.02 0.42 -0.75 4.63 4.29 3de9A1 ASP 28 HB2 0.00 0.11 0.17 -0.04 2.71 2.95 3de9A1 ASP 28 HB3 0.00 0.11 0.13 -0.04 2.70 2.91 3de9A1 ALA 29 H 0.00 0.53 -0.12 -0.55 8.40 8.27 3de9A1 ALA 29 HA 0.01 0.00 0.49 -0.75 4.34 4.09 3de9A1 ALA 29 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3de9A1 LEU 30 H 0.01 0.67 -0.04 -0.55 8.37 8.45 3de9A1 LEU 30 HA 0.02 -0.01 0.39 -0.75 4.35 3.99 3de9A1 LEU 30 HB2 0.01 0.09 0.10 -0.04 1.64 1.80 3de9A1 LEU 30 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 3de9A1 LEU 30 HG 0.01 0.11 0.04 -0.04 1.64 1.75 3de9A1 LEU 30 HD13 -0.00 -0.03 -0.27 -0.04 0.93 0.59 3de9A1 LEU 30 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 3de9A1 THR 31 H 0.01 0.66 -0.14 -0.55 8.28 8.26 3de9A1 THR 31 HA 0.02 -0.01 0.45 -0.75 4.39 4.10 3de9A1 THR 31 HB 0.01 0.13 0.18 -0.04 4.32 4.60 3de9A1 THR 31 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.09 3de9A1 LYS 32 H 0.01 0.58 -0.09 -0.55 8.42 8.37 3de9A1 LYS 32 HA 0.01 -0.01 0.51 -0.75 4.32 4.07 3de9A1 LYS 32 HB2 0.01 0.18 0.21 -0.04 1.87 2.24 3de9A1 LYS 32 HB3 0.01 -0.07 -0.02 -0.04 1.79 1.67 3de9A1 LYS 32 HG2 0.01 -0.06 0.05 -0.04 1.46 1.41 3de9A1 LYS 32 HG3 0.01 -0.01 0.07 -0.04 1.46 1.50 3de9A1 LYS 32 HD2 0.01 0.10 -0.07 -0.04 1.69 1.68 3de9A1 LYS 32 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 3de9A1 LYS 32 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3de9A1 LYS 32 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 3de9A1 MET 33 H 0.02 0.56 -0.15 -0.55 8.47 8.36 3de9A1 MET 33 HA 0.03 -0.01 0.48 -0.75 4.52 4.26 3de9A1 MET 33 HB2 0.03 0.08 0.15 -0.04 2.15 2.36 3de9A1 MET 33 HB3 0.04 -0.06 0.03 -0.04 2.03 1.99 3de9A1 MET 33 HG2 0.03 -0.00 -0.02 -0.04 2.63 2.59 3de9A1 MET 33 HG3 0.02 0.27 -0.04 -0.04 2.56 2.77 3de9A1 MET 33 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.06 3de9A1 ARG 34 H 0.03 0.67 -0.13 -0.55 8.46 8.48 3de9A1 ARG 34 HA 0.03 -0.02 0.37 -0.75 4.34 3.97 3de9A1 ARG 34 HB2 0.05 -0.01 0.09 -0.04 1.90 1.99 3de9A1 ARG 34 HB3 0.03 0.15 0.18 -0.04 1.80 2.12 3de9A1 ARG 34 HG2 0.01 0.00 -0.33 -0.04 1.67 1.31 3de9A1 ARG 34 HG3 0.03 -0.05 0.01 -0.04 1.67 1.62 3de9A1 ARG 34 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.21 3de9A1 ARG 34 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 3de9A1 ALA 35 H 0.01 0.54 -0.06 -0.55 8.40 8.34 3de9A1 ALA 35 HA -0.01 0.01 0.45 -0.75 4.34 4.03 3de9A1 ALA 35 HB3 -0.00 0.03 0.10 -0.04 1.41 1.49 3de9A1 ALA 36 H 0.01 0.49 -0.23 -0.55 8.40 8.12 3de9A1 ALA 36 HA -0.02 0.01 0.34 -0.75 4.34 3.92 3de9A1 ALA 36 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 3de9A1 ALA 37 H 0.02 0.72 -0.04 -0.55 8.40 8.56 3de9A1 ALA 37 HA 0.05 -0.03 0.43 -0.75 4.34 4.03 3de9A1 ALA 37 HB3 0.08 0.05 0.07 -0.04 1.41 1.56 3de9A1 LEU 38 H -0.05 0.60 -0.15 -0.55 8.37 8.23 3de9A1 LEU 38 HA -0.12 0.02 0.53 -0.75 4.35 4.02 3de9A1 LEU 38 HB2 -0.04 0.14 0.18 -0.04 1.64 1.88 3de9A1 LEU 38 HB3 -0.05 -0.04 0.01 -0.04 1.64 1.51 3de9A1 LEU 38 HG -0.01 0.05 0.04 -0.04 1.64 1.67 3de9A1 LEU 38 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 3de9A1 LEU 38 HD23 -0.03 -0.02 -0.00 -0.04 0.89 0.80 3de9A1 ASP 39 H -0.09 0.49 -0.12 -0.55 8.40 8.13 3de9A1 ASP 39 HA -0.09 0.04 0.58 -0.75 4.63 4.41 3de9A1 ASP 39 HB2 -0.05 0.08 0.13 -0.04 2.71 2.83 3de9A1 ASP 39 HB3 -0.06 -0.01 0.08 -0.04 2.70 2.68 3de9A1 ALA 40 H -0.19 0.83 0.06 -0.55 8.40 8.55 3de9A1 ALA 40 HA -0.12 -0.04 0.55 -0.75 4.34 3.98 3de9A1 ALA 40 HB3 -0.23 -0.01 0.07 -0.04 1.41 1.20 3de9A1 GLN 41 H -0.66 0.38 -0.43 -0.55 8.47 7.21 3de9A1 GLN 41 HA -0.83 0.02 0.47 -0.75 4.36 3.26 3de9A1 GLN 41 HB2 -0.52 0.07 0.17 -0.04 2.15 1.84 3de9A1 GLN 41 HB3 -0.25 0.18 0.10 -0.04 2.02 2.02 3de9A1 GLN 41 HG2 -0.09 -0.00 0.00 -0.04 2.40 2.28 3de9A1 GLN 41 HG3 -0.00 -0.01 0.18 -0.04 2.39 2.52 3de9A1 GLN 41 HE21 0.04 -0.09 -0.05 -0.04 6.97 6.83 3de9A1 GLN 41 HE22 0.06 0.24 0.03 -0.04 7.69 7.98 3de9A1 LYS 42 H -0.16 0.28 -0.41 -0.55 8.42 7.57 3de9A1 LYS 42 HA -0.04 0.06 0.60 -0.75 4.32 4.18 3de9A1 LYS 42 HB2 -0.03 -0.10 0.10 -0.04 1.87 1.79 3de9A1 LYS 42 HB3 -0.06 0.00 0.12 -0.04 1.79 1.81 3de9A1 LYS 42 HG2 -0.05 0.24 0.11 -0.04 1.46 1.71 3de9A1 LYS 42 HG3 -0.03 -0.00 -0.37 -0.04 1.46 1.02 3de9A1 LYS 42 HD2 -0.02 -0.07 -0.03 -0.04 1.69 1.53 3de9A1 LYS 42 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.60 3de9A1 LYS 42 HE2 -0.01 -0.03 -0.11 -0.04 2.99 2.79 3de9A1 LYS 42 HE3 -0.01 -0.07 -0.04 -0.04 2.99 2.82 3de9A1 ALA 43 H -0.01 0.30 -0.29 -0.55 8.40 7.86 3de9A1 ALA 43 HA 0.01 0.00 0.48 -0.75 4.34 4.08 3de9A1 ALA 43 HB3 0.06 0.02 0.09 -0.04 1.41 1.53 3de9A1 THR 44 H -0.01 0.10 0.17 -0.55 8.28 7.99 3de9A1 THR 44 HA -0.13 0.26 0.86 -0.75 4.39 4.62 3de9A1 THR 44 HB -0.05 -0.10 0.09 -0.04 4.32 4.22 3de9A1 THR 44 HG23 -0.10 0.02 -0.22 -0.04 1.22 0.87 3de9A1 PRO 45 HA -0.07 0.09 0.31 -0.51 4.44 4.26 3de9A1 PRO 45 HB2 -0.15 0.02 -0.04 -0.04 2.28 2.07 3de9A1 PRO 45 HB3 -0.26 0.06 -0.02 -0.04 2.02 1.76 3de9A1 PRO 45 HG2 -0.43 -0.07 -0.02 -0.04 2.03 1.47 3de9A1 PRO 45 HG3 -1.58 0.11 0.01 -0.04 2.03 0.53 3de9A1 PRO 45 HD2 -0.35 0.04 0.06 -0.04 3.68 3.39 3de9A1 PRO 45 HD3 -0.73 0.29 0.16 -0.04 3.65 3.33 3de9A1 PRO 46 HA -0.03 0.06 0.45 -0.51 4.44 4.41 3de9A1 PRO 46 HB2 -0.01 -0.04 0.20 -0.04 2.28 2.39 3de9A1 PRO 46 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 3de9A1 PRO 46 HG2 -0.00 0.02 0.12 -0.04 2.03 2.13 3de9A1 PRO 46 HG3 -0.01 0.05 0.14 -0.04 2.03 2.17 3de9A1 PRO 46 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 3de9A1 PRO 46 HD3 -0.02 0.16 0.24 -0.04 3.65 4.00 3de9A1 LYS 47 H -0.01 0.16 -0.03 -0.55 8.42 7.98 3de9A1 LYS 47 HA 0.00 -0.01 0.27 -0.75 4.32 3.83 3de9A1 LYS 47 HB2 0.03 -0.04 0.11 -0.04 1.87 1.93 3de9A1 LYS 47 HB3 0.06 0.12 0.07 -0.04 1.79 2.00 3de9A1 LYS 47 HG2 0.10 0.02 0.01 -0.04 1.46 1.56 3de9A1 LYS 47 HG3 0.03 -0.08 0.15 -0.04 1.46 1.52 3de9A1 LYS 47 HD2 0.02 -0.07 0.01 -0.04 1.69 1.62 3de9A1 LYS 47 HD3 0.03 -0.06 -0.05 -0.04 1.68 1.55 3de9A1 LYS 47 HE2 0.06 -0.18 -0.27 -0.04 2.99 2.56 3de9A1 LYS 47 HE3 0.05 0.07 0.16 -0.04 2.99 3.23 3de9A1 LEU 48 H -0.09 0.61 -0.59 -0.55 8.37 7.76 3de9A1 LEU 48 HA -0.03 0.12 0.96 -0.75 4.35 4.64 3de9A1 LEU 48 HB2 -0.25 0.12 0.05 -0.04 1.64 1.52 3de9A1 LEU 48 HB3 -0.12 -0.10 0.13 -0.04 1.64 1.51 3de9A1 LEU 48 HG -0.14 0.00 -0.17 -0.04 1.64 1.30 3de9A1 LEU 48 HD13 -0.48 -0.02 -0.14 -0.04 0.93 0.25 3de9A1 LEU 48 HD23 0.10 0.02 -0.13 -0.04 0.89 0.84 3de9A1 GLU 49 H -0.05 0.73 0.12 -0.55 8.60 8.86 3de9A1 GLU 49 HA -0.04 0.07 0.47 -0.75 4.29 4.04 3de9A1 GLU 49 HB2 -0.02 0.07 0.13 -0.04 2.09 2.23 3de9A1 GLU 49 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.89 3de9A1 GLU 49 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.29 3de9A1 GLU 49 HG3 -0.04 0.05 -0.07 -0.04 2.34 2.24 3de9A1 ASP 50 H -0.02 0.10 -0.46 -0.55 8.40 7.47 3de9A1 ASP 50 HA -0.01 0.17 0.64 -0.75 4.63 4.68 3de9A1 ASP 50 HB2 -0.00 -0.03 0.15 -0.04 2.71 2.79 3de9A1 ASP 50 HB3 -0.01 -0.02 0.00 -0.04 2.70 2.64 3de9A1 LYS 51 H -0.02 0.52 -0.31 -0.55 8.42 8.06 3de9A1 LYS 51 HA -0.00 0.09 0.88 -0.75 4.32 4.53 3de9A1 LYS 51 HB2 -0.03 0.15 0.07 -0.04 1.87 2.01 3de9A1 LYS 51 HB3 -0.00 -0.15 0.11 -0.04 1.79 1.71 3de9A1 LYS 51 HG2 -0.01 -0.11 -0.18 -0.04 1.46 1.12 3de9A1 LYS 51 HG3 -0.00 -0.00 0.00 -0.04 1.46 1.42 3de9A1 LYS 51 HD2 0.02 -0.10 0.02 -0.04 1.69 1.59 3de9A1 LYS 51 HD3 0.01 0.12 -0.17 -0.04 1.68 1.59 3de9A1 LYS 51 HE2 0.02 0.07 -0.01 -0.04 2.99 3.04 3de9A1 LYS 51 HE3 0.04 -0.06 0.00 -0.04 2.99 2.93 3de9A1 SER 52 H 0.00 0.03 0.19 -0.55 8.46 8.14 3de9A1 SER 52 HA -0.01 0.23 0.56 -0.75 4.49 4.52 3de9A1 SER 52 HB2 0.00 0.01 0.14 -0.04 3.95 4.05 3de9A1 SER 52 HB3 0.00 0.08 0.11 -0.04 3.93 4.08 3de9A1 PRO 53 HA -0.01 0.17 0.52 -0.51 4.44 4.61 3de9A1 PRO 53 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.25 3de9A1 PRO 53 HB3 -0.01 0.11 0.13 -0.04 2.02 2.20 3de9A1 PRO 53 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 3de9A1 PRO 53 HG3 -0.01 0.11 0.09 -0.04 2.03 2.18 3de9A1 PRO 53 HD2 -0.00 0.05 0.20 -0.04 3.68 3.89 3de9A1 PRO 53 HD3 -0.01 0.15 0.25 -0.04 3.65 4.00 3de9A1 ASP 54 H 0.01 0.02 -0.38 -0.55 8.40 7.50 3de9A1 ASP 54 HA 0.03 0.27 0.86 -0.75 4.63 5.04 3de9A1 ASP 54 HB2 0.02 -0.04 0.04 -0.04 2.71 2.69 3de9A1 ASP 54 HB3 0.04 0.01 0.14 -0.04 2.70 2.85 3de9A1 SER 55 H 0.02 0.45 -0.25 -0.55 8.46 8.13 3de9A1 SER 55 HA 0.03 0.14 0.60 -0.75 4.49 4.51 3de9A1 SER 55 HB2 0.03 -0.03 0.18 -0.04 3.95 4.09 3de9A1 SER 55 HB3 0.02 -0.06 0.21 -0.04 3.93 4.05 3de9A1 PRO 56 HA 0.03 0.13 0.58 -0.51 4.44 4.68 3de9A1 PRO 56 HB2 0.03 0.05 -0.02 -0.04 2.28 2.30 3de9A1 PRO 56 HB3 -0.01 0.07 0.14 -0.04 2.02 2.18 3de9A1 PRO 56 HG2 0.03 0.02 0.12 -0.04 2.03 2.16 3de9A1 PRO 56 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 3de9A1 PRO 56 HD2 0.03 0.06 0.30 -0.04 3.68 4.02 3de9A1 PRO 56 HD3 0.02 0.21 0.21 -0.04 3.65 4.05 3de9A1 GLU 57 H 0.06 0.10 -0.19 -0.55 8.60 8.02 3de9A1 GLU 57 HA 0.15 0.13 0.49 -0.75 4.29 4.31 3de9A1 GLU 57 HB2 0.04 -0.01 0.00 -0.04 2.09 2.09 3de9A1 GLU 57 HB3 0.14 0.09 -0.04 -0.04 1.99 2.15 3de9A1 GLU 57 HG2 0.12 0.10 0.00 -0.04 2.34 2.52 3de9A1 GLU 57 HG3 0.11 -0.00 -0.03 -0.04 2.34 2.38 3de9A1 MET 58 H 0.03 0.06 -0.19 -0.55 8.47 7.82 3de9A1 MET 58 HA -0.00 0.11 0.62 -0.75 4.52 4.50 3de9A1 MET 58 HB2 0.01 -0.02 0.02 -0.04 2.15 2.12 3de9A1 MET 58 HB3 0.02 0.14 0.01 -0.04 2.03 2.15 3de9A1 MET 58 HG2 -0.05 -0.13 -0.03 -0.04 2.63 2.38 3de9A1 MET 58 HG3 -0.03 0.08 -0.13 -0.04 2.56 2.45 3de9A1 MET 58 HE3 0.01 0.06 0.03 -0.04 2.10 2.16 3de9A1 HIS 59 H 0.12 0.45 -0.23 -0.55 8.41 8.20 3de9A1 HIS 59 HA -0.14 0.06 0.49 -0.75 4.63 4.29 3de9A1 HIS 59 HB2 -0.03 0.16 0.08 -0.04 3.26 3.44 3de9A1 HIS 59 HB3 -0.01 0.10 0.15 -0.04 3.20 3.40 3de9A1 HIS 59 HD2 -0.41 -0.04 -0.29 -0.04 6.97 6.19 3de9A1 HIS 59 HE1 0.05 -0.02 -0.01 -0.04 7.75 7.73 3de9A1 ASP 60 H 0.15 0.56 -0.08 -0.55 8.40 8.47 3de9A1 ASP 60 HA 0.21 -0.02 0.41 -0.75 4.63 4.48 3de9A1 ASP 60 HB2 0.16 0.06 0.15 -0.04 2.71 3.04 3de9A1 ASP 60 HB3 0.27 0.06 0.09 -0.04 2.70 3.08 3de9A1 PHE 61 H 0.04 0.62 -0.26 -0.55 8.34 8.18 3de9A1 PHE 61 HA -0.29 -0.03 0.50 -0.75 4.62 4.04 3de9A1 PHE 61 HB2 -0.83 -0.01 0.14 -0.04 3.15 2.41 3de9A1 PHE 61 HB3 -0.23 0.11 0.24 -0.04 3.06 3.14 3de9A1 PHE 61 HD2 -0.20 0.04 -0.01 -0.04 7.28 7.07 3de9A1 PHE 61 HE2 0.10 0.13 -0.06 -0.04 7.38 7.51 3de9A1 PHE 61 HZ 0.28 -0.05 -0.10 -0.04 7.32 7.41 3de9A1 ARG 62 H 0.02 0.59 -0.15 -0.55 8.46 8.36 3de9A1 ARG 62 HA -0.02 0.06 0.48 -0.75 4.34 4.11 3de9A1 ARG 62 HB2 -0.16 0.07 0.22 -0.04 1.90 1.99 3de9A1 ARG 62 HB3 -0.06 -0.12 0.09 -0.04 1.80 1.66 3de9A1 ARG 62 HG2 0.05 0.25 0.16 -0.04 1.67 2.08 3de9A1 ARG 62 HG3 0.10 0.13 0.13 -0.04 1.67 1.98 3de9A1 ARG 62 HD2 -0.06 -0.11 0.04 -0.04 3.22 3.05 3de9A1 ARG 62 HD3 -0.01 0.05 0.05 -0.04 3.22 3.27 3de9A1 HIS 63 H -0.09 0.55 -0.13 -0.55 8.41 8.20 3de9A1 HIS 63 HA 0.02 -0.05 0.43 -0.75 4.63 4.27 3de9A1 HIS 63 HB2 0.08 0.16 0.15 -0.04 3.26 3.61 3de9A1 HIS 63 HB3 0.04 -0.09 0.03 -0.04 3.20 3.13 3de9A1 HIS 63 HD2 0.20 -0.03 -0.07 -0.04 6.97 7.02 3de9A1 HIS 63 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.70 3de9A1 GLY 64 H -0.07 0.51 -0.36 -0.55 8.43 7.97 3de9A1 GLY 64 HA2 -0.07 -0.03 0.40 -0.51 4.01 3.80 3de9A1 GLY 64 HA3 -0.25 0.10 0.31 -0.51 4.01 3.66 3de9A1 PHE 65 H -0.15 0.45 -0.20 -0.55 8.34 7.89 3de9A1 PHE 65 HA -0.07 0.00 0.61 -0.75 4.62 4.41 3de9A1 PHE 65 HB2 -0.13 0.21 0.16 -0.04 3.15 3.35 3de9A1 PHE 65 HB3 -0.08 -0.04 0.01 -0.04 3.06 2.91 3de9A1 PHE 65 HD2 -0.26 0.00 0.08 -0.04 7.28 7.06 3de9A1 PHE 65 HE2 -0.71 -0.01 -0.09 -0.04 7.38 6.53 3de9A1 PHE 65 HZ -0.01 -0.05 -0.14 -0.04 7.32 7.08 3de9A1 ASP 66 H 0.11 0.37 -0.10 -0.55 8.40 8.23 3de9A1 ASP 66 HA 0.06 0.01 0.41 -0.75 4.63 4.35 3de9A1 ASP 66 HB2 0.09 0.16 0.19 -0.04 2.71 3.10 3de9A1 ASP 66 HB3 0.04 -0.06 0.04 -0.04 2.70 2.68 3de9A1 ILE 67 H 0.01 0.51 -0.23 -0.55 8.25 7.99 3de9A1 ILE 67 HA -0.00 -0.01 0.31 -0.75 4.18 3.72 3de9A1 ILE 67 HB -0.03 0.17 0.13 -0.04 1.89 2.12 3de9A1 ILE 67 HG12 -0.01 0.09 0.07 -0.04 1.49 1.61 3de9A1 ILE 67 HG13 -0.01 0.01 0.01 -0.04 1.21 1.17 3de9A1 ILE 67 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.78 3de9A1 ILE 67 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.79 3de9A1 LEU 68 H -0.01 0.42 -0.21 -0.55 8.37 8.03 3de9A1 LEU 68 HA -0.00 -0.01 0.37 -0.75 4.35 3.95 3de9A1 LEU 68 HB2 -0.03 0.13 0.13 -0.04 1.64 1.84 3de9A1 LEU 68 HB3 0.08 0.10 0.06 -0.04 1.64 1.84 3de9A1 LEU 68 HG 0.04 -0.05 -0.12 -0.04 1.64 1.46 3de9A1 LEU 68 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.87 3de9A1 LEU 68 HD23 0.07 0.00 -0.04 -0.04 0.89 0.89 3de9A1 VAL 69 H 0.05 0.65 -0.18 -0.55 8.24 8.21 3de9A1 VAL 69 HA 0.05 -0.03 0.47 -0.75 4.13 3.87 3de9A1 VAL 69 HB 0.04 0.16 0.17 -0.04 2.12 2.46 3de9A1 VAL 69 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 3de9A1 VAL 69 HG23 0.05 0.01 -0.01 -0.04 0.95 0.96 3de9A1 GLY 70 H 0.03 0.63 -0.10 -0.55 8.43 8.44 3de9A1 GLY 70 HA2 0.04 0.01 0.51 -0.51 4.01 4.07 3de9A1 GLY 70 HA3 0.02 0.09 0.30 -0.51 4.01 3.91 3de9A1 GLN 71 H 0.03 0.53 -0.13 -0.55 8.47 8.35 3de9A1 GLN 71 HA 0.02 0.00 0.51 -0.75 4.36 4.14 3de9A1 GLN 71 HB2 0.01 0.16 0.13 -0.04 2.15 2.42 3de9A1 GLN 71 HB3 0.01 -0.05 -0.05 -0.04 2.02 1.88 3de9A1 GLN 71 HG2 -0.00 -0.06 0.01 -0.04 2.40 2.30 3de9A1 GLN 71 HG3 0.00 0.20 0.10 -0.04 2.39 2.66 3de9A1 GLN 71 HE21 -0.02 -0.05 -0.04 -0.04 6.97 6.82 3de9A1 GLN 71 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 3de9A1 ILE 72 H 0.05 0.61 -0.12 -0.55 8.25 8.24 3de9A1 ILE 72 HA 0.03 0.01 0.50 -0.75 4.18 3.97 3de9A1 ILE 72 HB 0.07 0.12 0.18 -0.04 1.89 2.21 3de9A1 ILE 72 HG12 0.03 -0.07 0.02 -0.04 1.49 1.43 3de9A1 ILE 72 HG13 0.04 0.12 0.05 -0.04 1.21 1.38 3de9A1 ILE 72 HG23 0.06 -0.03 -0.10 -0.04 0.93 0.81 3de9A1 ILE 72 HD13 0.05 -0.03 -0.23 -0.04 0.88 0.63 3de9A1 HIS 73 H 0.16 0.50 -0.29 -0.55 8.41 8.23 3de9A1 HIS 73 HA 0.06 0.01 0.39 -0.75 4.63 4.34 3de9A1 HIS 73 HB2 0.04 0.13 0.15 -0.04 3.26 3.54 3de9A1 HIS 73 HB3 0.03 0.16 0.15 -0.04 3.20 3.49 3de9A1 HIS 73 HD2 -0.00 0.02 -0.11 -0.04 6.97 6.83 3de9A1 HIS 73 HE1 0.08 -0.00 -0.02 -0.04 7.75 7.76 3de9A1 ASP 74 H 0.08 0.47 -0.14 -0.55 8.40 8.26 3de9A1 ASP 74 HA -0.08 0.01 0.49 -0.75 4.63 4.30 3de9A1 ASP 74 HB2 -0.00 0.04 0.12 -0.04 2.71 2.83 3de9A1 ASP 74 HB3 0.01 0.15 0.18 -0.04 2.70 2.99 3de9A1 ALA 75 H 0.01 0.63 -0.17 -0.55 8.40 8.32 3de9A1 ALA 75 HA 0.00 -0.03 0.57 -0.75 4.34 4.13 3de9A1 ALA 75 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 3de9A1 LEU 76 H -0.02 0.60 -0.19 -0.55 8.37 8.20 3de9A1 LEU 76 HA -0.03 -0.05 0.41 -0.75 4.35 3.92 3de9A1 LEU 76 HB2 -0.02 0.12 0.10 -0.04 1.64 1.81 3de9A1 LEU 76 HB3 -0.16 0.20 0.18 -0.04 1.64 1.81 3de9A1 LEU 76 HG 0.01 0.00 -0.05 -0.04 1.64 1.57 3de9A1 LEU 76 HD13 -0.09 -0.00 -0.09 -0.04 0.93 0.71 3de9A1 LEU 76 HD23 -0.04 -0.03 0.01 -0.04 0.89 0.79 3de9A1 HIS 77 H -0.00 0.60 -0.09 -0.55 8.41 8.37 3de9A1 HIS 77 HA -0.11 0.02 0.45 -0.75 4.63 4.24 3de9A1 HIS 77 HB2 -0.12 0.17 0.19 -0.04 3.26 3.46 3de9A1 HIS 77 HB3 -0.07 -0.03 -0.03 -0.04 3.20 3.03 3de9A1 HIS 77 HD2 -0.82 0.17 0.01 -0.04 6.97 6.28 3de9A1 HIS 77 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71 3de9A1 LEU 78 H 0.03 0.41 -0.24 -0.55 8.37 8.03 3de9A1 LEU 78 HA 0.02 0.02 0.42 -0.75 4.35 4.05 3de9A1 LEU 78 HB2 0.00 0.19 0.18 -0.04 1.64 1.97 3de9A1 LEU 78 HB3 0.00 -0.09 0.01 -0.04 1.64 1.53 3de9A1 LEU 78 HG 0.01 0.13 0.06 -0.04 1.64 1.81 3de9A1 LEU 78 HD13 0.00 -0.03 -0.16 -0.04 0.93 0.70 3de9A1 LEU 78 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 3de9A1 ALA 79 H -0.01 0.67 -0.05 -0.55 8.40 8.47 3de9A1 ALA 79 HA -0.01 -0.09 0.36 -0.75 4.34 3.84 3de9A1 ALA 79 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 3de9A1 ASN 80 H -0.05 0.70 -0.21 -0.55 8.53 8.42 3de9A1 ASN 80 HA -0.05 -0.04 0.33 -0.75 4.76 4.25 3de9A1 ASN 80 HB2 -0.14 0.13 0.19 -0.04 2.88 3.02 3de9A1 ASN 80 HB3 -0.10 -0.05 0.00 -0.04 2.79 2.60 3de9A1 ASN 80 HD21 -0.13 -0.04 -0.05 -0.04 7.03 6.76 3de9A1 ASN 80 HD22 -0.28 -0.01 -0.04 -0.04 7.74 7.38 3de9A1 GLU 81 H -0.02 0.38 -0.40 -0.55 8.60 8.01 3de9A1 GLU 81 HA -0.02 0.18 0.91 -0.75 4.29 4.61 3de9A1 GLU 81 HB2 -0.00 -0.05 0.19 -0.04 2.09 2.18 3de9A1 GLU 81 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.97 3de9A1 GLU 81 HG2 0.01 0.19 0.18 -0.04 2.34 2.68 3de9A1 GLU 81 HG3 0.00 -0.09 0.05 -0.04 2.34 2.26 3de9A1 GLY 82 H -0.01 0.51 -0.34 -0.55 8.43 8.04 3de9A1 GLY 82 HA2 -0.01 -0.06 0.35 -0.51 4.01 3.78 3de9A1 GLY 82 HA3 -0.01 0.06 0.44 -0.51 4.01 3.99 3de9A1 LYS 83 H -0.01 0.57 -0.18 -0.55 8.42 8.25 3de9A1 LYS 83 HA -0.00 0.12 0.79 -0.75 4.32 4.47 3de9A1 LYS 83 HB2 0.00 0.04 0.14 -0.04 1.87 2.01 3de9A1 LYS 83 HB3 0.00 -0.13 0.08 -0.04 1.79 1.70 3de9A1 LYS 83 HG2 -0.00 0.03 -0.09 -0.04 1.46 1.35 3de9A1 LYS 83 HG3 -0.00 0.18 -0.22 -0.04 1.46 1.38 3de9A1 LYS 83 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 3de9A1 LYS 83 HD3 0.00 -0.05 0.00 -0.04 1.68 1.59 3de9A1 LYS 83 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 3de9A1 LYS 83 HE3 0.00 0.12 0.02 -0.04 2.99 3.09 3de9A1 VAL 84 H -0.00 0.35 0.05 -0.55 8.24 8.08 3de9A1 VAL 84 HA -0.00 0.06 0.04 -0.75 4.13 3.47 3de9A1 VAL 84 HB -0.00 0.06 0.08 -0.04 2.12 2.22 3de9A1 VAL 84 HG13 -0.00 0.05 -0.30 -0.04 0.97 0.68 3de9A1 VAL 84 HG23 -0.00 0.01 -0.10 -0.04 0.95 0.81 3de9A1 LYS 85 H -0.00 0.11 -0.01 -0.55 8.42 7.96 3de9A1 LYS 85 HA 0.00 0.20 0.57 -0.75 4.32 4.33 3de9A1 LYS 85 HB2 0.00 0.06 0.04 -0.04 1.87 1.93 3de9A1 LYS 85 HB3 0.00 0.07 0.08 -0.04 1.79 1.89 3de9A1 LYS 85 HG2 -0.00 -0.11 0.04 -0.04 1.46 1.35 3de9A1 LYS 85 HG3 -0.00 0.03 -0.14 -0.04 1.46 1.31 3de9A1 LYS 85 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 3de9A1 LYS 85 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 3de9A1 LYS 85 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.92 3de9A1 LYS 85 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 3de9A1 GLU 86 H -0.00 0.10 -0.25 -0.55 8.60 7.90 3de9A1 GLU 86 HA -0.00 0.14 0.70 -0.75 4.29 4.38 3de9A1 GLU 86 HB2 0.00 0.04 0.01 -0.04 2.09 2.09 3de9A1 GLU 86 HB3 -0.00 0.04 0.06 -0.04 1.99 2.05 3de9A1 GLU 86 HG2 0.00 0.11 0.05 -0.04 2.34 2.46 3de9A1 GLU 86 HG3 0.00 0.06 0.01 -0.04 2.34 2.37 3de9A1 ALA 87 H -0.00 0.62 -0.08 -0.55 8.40 8.39 3de9A1 ALA 87 HA 0.00 0.02 0.54 -0.75 4.34 4.15 3de9A1 ALA 87 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 3de9A1 GLN 88 H 0.00 0.37 -0.32 -0.55 8.47 7.98 3de9A1 GLN 88 HA 0.00 -0.00 0.33 -0.75 4.36 3.93 3de9A1 GLN 88 HB2 0.00 0.03 0.18 -0.04 2.15 2.32 3de9A1 GLN 88 HB3 0.00 -0.02 -0.03 -0.04 2.02 1.94 3de9A1 GLN 88 HG2 0.00 0.03 -0.10 -0.04 2.40 2.29 3de9A1 GLN 88 HG3 0.00 0.14 0.06 -0.04 2.39 2.55 3de9A1 GLN 88 HE21 0.00 0.05 -0.12 -0.04 6.97 6.86 3de9A1 GLN 88 HE22 0.00 0.47 0.10 -0.04 7.69 8.23 3de9A1 ALA 89 H 0.00 0.37 -0.30 -0.55 8.40 7.92 3de9A1 ALA 89 HA 0.00 0.02 0.50 -0.75 4.34 4.10 3de9A1 ALA 89 HB3 -0.00 0.04 0.15 -0.04 1.41 1.56 3de9A1 ALA 90 H 0.00 0.61 -0.07 -0.55 8.40 8.39 3de9A1 ALA 90 HA -0.00 -0.01 0.47 -0.75 4.34 4.05 3de9A1 ALA 90 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 3de9A1 ALA 91 H 0.00 0.52 -0.15 -0.55 8.40 8.23 3de9A1 ALA 91 HA 0.01 -0.03 0.25 -0.75 4.34 3.81 3de9A1 ALA 91 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 3de9A1 GLU 92 H 0.00 0.48 -0.20 -0.55 8.60 8.34 3de9A1 GLU 92 HA 0.00 0.01 0.57 -0.75 4.29 4.12 3de9A1 GLU 92 HB2 0.00 0.15 0.21 -0.04 2.09 2.41 3de9A1 GLU 92 HB3 0.00 -0.04 -0.03 -0.04 1.99 1.88 3de9A1 GLU 92 HG2 0.00 0.00 0.07 -0.04 2.34 2.38 3de9A1 GLU 92 HG3 0.00 0.00 0.05 -0.04 2.34 2.35 3de9A1 GLN 93 H -0.00 0.58 -0.03 -0.55 8.47 8.48 3de9A1 GLN 93 HA -0.01 -0.03 0.51 -0.75 4.36 4.08 3de9A1 GLN 93 HB2 -0.00 0.24 0.19 -0.04 2.15 2.54 3de9A1 GLN 93 HB3 -0.01 -0.10 0.02 -0.04 2.02 1.89 3de9A1 GLN 93 HG2 -0.01 -0.07 0.06 -0.04 2.40 2.35 3de9A1 GLN 93 HG3 -0.00 0.07 0.07 -0.04 2.39 2.48 3de9A1 GLN 93 HE21 -0.00 -0.04 -0.06 -0.04 6.97 6.82 3de9A1 GLN 93 HE22 -0.00 -0.00 -0.06 -0.04 7.69 7.59 3de9A1 LEU 94 H -0.00 0.50 -0.52 -0.55 8.37 7.80 3de9A1 LEU 94 HA -0.01 -0.01 0.30 -0.75 4.35 3.87 3de9A1 LEU 94 HB2 -0.00 0.21 0.09 -0.04 1.64 1.90 3de9A1 LEU 94 HB3 -0.01 -0.12 0.04 -0.04 1.64 1.51 3de9A1 LEU 94 HG 0.00 0.13 -0.01 -0.04 1.64 1.73 3de9A1 LEU 94 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 3de9A1 LEU 94 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 3de9A1 LYS 95 H -0.01 0.49 -0.32 -0.55 8.42 8.03 3de9A1 LYS 95 HA -0.03 -0.02 0.44 -0.75 4.32 3.96 3de9A1 LYS 95 HB2 -0.01 0.17 0.15 -0.04 1.87 2.14 3de9A1 LYS 95 HB3 -0.00 -0.07 0.02 -0.04 1.79 1.69 3de9A1 LYS 95 HG2 0.00 -0.08 0.08 -0.04 1.46 1.42 3de9A1 LYS 95 HG3 0.00 0.16 0.20 -0.04 1.46 1.77 3de9A1 LYS 95 HD2 0.00 0.05 0.10 -0.04 1.69 1.80 3de9A1 LYS 95 HD3 0.01 -0.06 0.04 -0.04 1.68 1.62 3de9A1 LYS 95 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 3de9A1 LYS 95 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 3de9A1 THR 96 H -0.02 0.43 -0.23 -0.55 8.28 7.91 3de9A1 THR 96 HA -0.03 0.03 0.38 -0.75 4.39 4.02 3de9A1 THR 96 HB -0.02 -0.02 0.07 -0.04 4.32 4.31 3de9A1 THR 96 HG23 -0.01 0.00 0.04 -0.04 1.22 1.21 3de9A1 THR 97 H -0.05 0.39 -0.21 -0.55 8.28 7.86 3de9A1 THR 97 HA -0.07 0.07 0.74 -0.75 4.39 4.38 3de9A1 THR 97 HB -0.06 0.14 0.13 -0.04 4.32 4.48 3de9A1 THR 97 HG23 -0.09 -0.03 -0.09 -0.04 1.22 0.97 3de9A1 CYS 98 H -0.10 0.49 0.05 -0.55 8.50 8.39 3de9A1 CYS 98 HA -0.31 0.03 0.48 -0.75 4.58 4.03 3de9A1 CYS 98 HB2 -0.11 0.20 0.18 -0.04 2.97 3.20 3de9A1 CYS 98 HB3 -0.22 -0.04 0.03 -0.04 2.97 2.70 3de9A1 ASN 99 H -0.11 0.46 -0.25 -0.55 8.53 8.08 3de9A1 ASN 99 HA -0.02 0.02 0.31 -0.75 4.76 4.31 3de9A1 ASN 99 HB2 -0.03 0.04 0.10 -0.04 2.88 2.95 3de9A1 ASN 99 HB3 0.00 -0.03 -0.01 -0.04 2.79 2.71 3de9A1 ASN 99 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.88 3de9A1 ASN 99 HD22 -0.01 -0.05 -0.15 -0.04 7.74 7.49 3de9A1 ALA 100 H -0.07 0.40 -0.16 -0.55 8.40 8.03 3de9A1 ALA 100 HA -0.03 0.02 0.61 -0.75 4.34 4.19 3de9A1 ALA 100 HB3 -0.04 0.03 0.20 -0.04 1.41 1.56 3de9A1 CYS 101 H -0.11 0.58 -0.13 -0.55 8.50 8.30 3de9A1 CYS 101 HA 0.07 0.04 0.43 -0.75 4.58 4.36 3de9A1 CYS 101 HB2 -0.16 -0.01 0.10 -0.04 2.97 2.86 3de9A1 CYS 101 HB3 -0.17 0.11 0.09 -0.04 2.97 2.96 3de9A1 HIS 102 H -0.06 0.47 -0.17 -0.55 8.41 8.11 3de9A1 HIS 102 HA 0.06 -0.07 0.44 -0.75 4.63 4.30 3de9A1 HIS 102 HB2 0.01 0.03 0.14 -0.04 3.26 3.40 3de9A1 HIS 102 HB3 0.02 -0.04 -0.01 -0.04 3.20 3.13 3de9A1 HIS 102 HD2 0.07 -0.07 -0.09 -0.04 6.97 6.83 3de9A1 HIS 102 HE1 0.03 -0.04 -0.04 -0.04 7.75 7.66 3de9A1 GLN 103 H 0.05 0.69 -0.10 -0.55 8.47 8.56 3de9A1 GLN 103 HA 0.02 -0.03 0.35 -0.75 4.36 3.94 3de9A1 GLN 103 HB2 -0.01 0.13 0.23 -0.04 2.15 2.45 3de9A1 GLN 103 HB3 -0.03 -0.03 0.02 -0.04 2.02 1.94 3de9A1 GLN 103 HG2 -0.01 -0.05 0.03 -0.04 2.40 2.33 3de9A1 GLN 103 HG3 -0.00 -0.04 0.05 -0.04 2.39 2.36 3de9A1 GLN 103 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.89 3de9A1 GLN 103 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 3de9A1 LYS 104 H -0.10 0.31 -0.30 -0.55 8.42 7.78 3de9A1 LYS 104 HA -0.17 0.13 0.40 -0.75 4.32 3.92 3de9A1 LYS 104 HB2 -0.54 -0.05 0.05 -0.04 1.87 1.28 3de9A1 LYS 104 HB3 -0.22 -0.06 0.01 -0.04 1.79 1.48 3de9A1 LYS 104 HG2 -0.20 0.22 0.11 -0.04 1.46 1.56 3de9A1 LYS 104 HG3 -0.83 0.03 0.02 -0.04 1.46 0.64 3de9A1 LYS 104 HD2 -0.11 -0.03 -0.04 -0.04 1.69 1.47 3de9A1 LYS 104 HD3 -0.23 -0.05 -0.02 -0.04 1.68 1.35 3de9A1 LYS 104 HE2 -0.04 -0.06 -0.02 -0.04 2.99 2.84 3de9A1 LYS 104 HE3 -0.08 0.01 0.01 -0.04 2.99 2.88 3de9A1 TYR 105 H 0.01 0.47 0.03 -0.55 8.29 8.25 3de9A1 TYR 105 HA 0.04 0.21 0.99 -0.75 4.56 5.05 3de9A1 TYR 105 HB2 0.20 0.08 -0.02 -0.04 3.06 3.28 3de9A1 TYR 105 HB3 0.07 -0.11 0.03 -0.04 2.98 2.93 3de9A1 TYR 105 HD2 0.10 0.03 -0.02 -0.04 7.15 7.22 3de9A1 TYR 105 HE2 0.08 -0.03 -0.11 -0.04 6.85 6.74 3de9A1 ARG 106 H 0.11 0.45 -0.00 -0.55 8.46 8.47 3de9A1 ARG 106 HA 0.07 0.05 0.43 -0.75 4.34 4.14 3de9A1 ARG 106 HB2 0.01 -0.06 0.07 -0.04 1.90 1.89 3de9A1 ARG 106 HB3 0.02 0.27 0.14 -0.04 1.80 2.18 3de9A1 ARG 106 HG2 -0.06 0.01 0.03 -0.04 1.67 1.61 3de9A1 ARG 106 HG3 -0.08 -0.05 0.04 -0.04 1.67 1.54 3de9A1 ARG 106 HD2 -0.72 -0.01 0.01 -0.04 3.22 2.45 3de9A1 ARG 106 HD3 -0.20 0.02 -0.01 -0.04 3.22 2.99