============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 21 0.840 -4.042 -5.374 7.358 -99.200 -91.000 TRP 33 1.040 0.985 -13.447 3.030 -99.200 -91.000 TRP6 33 1.020 3.304 -13.670 3.403 -99.200 -91.000 PHE 49 1.000 7.314 -8.518 5.500 -99.200 -91.000 TYR 63 0.840 5.118 -0.274 0.221 -99.200 -91.000 TYR 82 0.840 -5.425 -8.821 -4.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbfA11 GLY 1 HA2 -0.00 0.01 0.18 -0.51 4.01 3.68 2dbfA11 GLY 1 HA3 -0.00 -0.09 0.20 -0.51 4.01 3.61 2dbfA11 SER 2 H -0.00 0.11 0.09 -0.55 8.46 8.11 2dbfA11 SER 2 HA -0.00 -0.01 0.30 -0.75 4.49 4.02 2dbfA11 SER 2 HB2 -0.00 -0.02 -0.14 -0.04 3.95 3.75 2dbfA11 SER 2 HB3 -0.00 0.20 0.15 -0.04 3.93 4.24 2dbfA11 SER 3 H -0.00 0.01 -0.17 -0.55 8.46 7.75 2dbfA11 SER 3 HA -0.00 0.15 0.73 -0.75 4.49 4.62 2dbfA11 SER 3 HB2 -0.01 -0.02 -0.07 -0.04 3.95 3.82 2dbfA11 SER 3 HB3 -0.01 0.00 -0.00 -0.04 3.93 3.88 2dbfA11 GLY 4 H -0.00 0.16 0.13 -0.55 8.43 8.17 2dbfA11 GLY 4 HA2 -0.00 -0.02 0.42 -0.51 4.01 3.90 2dbfA11 GLY 4 HA3 -0.00 0.00 0.37 -0.51 4.01 3.87 2dbfA11 SER 5 H -0.01 0.16 0.31 -0.55 8.46 8.38 2dbfA11 SER 5 HA -0.01 -0.01 0.36 -0.75 4.49 4.07 2dbfA11 SER 5 HB2 -0.01 -0.07 -0.28 -0.04 3.95 3.56 2dbfA11 SER 5 HB3 -0.01 0.13 0.07 -0.04 3.93 4.08 2dbfA11 SER 6 H -0.01 0.18 0.21 -0.55 8.46 8.28 2dbfA11 SER 6 HA -0.02 0.17 0.68 -0.75 4.49 4.57 2dbfA11 SER 6 HB2 -0.02 0.04 0.09 -0.04 3.95 4.02 2dbfA11 SER 6 HB3 -0.01 0.08 -0.06 -0.04 3.93 3.89 2dbfA11 GLY 7 H -0.04 0.11 0.14 -0.55 8.43 8.09 2dbfA11 GLY 7 HA2 -0.04 0.13 0.71 -0.51 4.01 4.30 2dbfA11 GLY 7 HA3 -0.07 0.23 0.33 -0.51 4.01 4.00 2dbfA11 ASP 8 H -0.04 0.26 0.24 -0.55 8.40 8.32 2dbfA11 ASP 8 HA -0.02 0.18 0.78 -0.75 4.63 4.82 2dbfA11 ASP 8 HB2 -0.01 -0.11 0.12 -0.04 2.71 2.66 2dbfA11 ASP 8 HB3 -0.01 -0.00 0.20 -0.04 2.70 2.85 2dbfA11 MET 9 H -0.03 0.21 0.03 -0.55 8.47 8.14 2dbfA11 MET 9 HA -0.00 0.18 0.76 -0.75 4.52 4.69 2dbfA11 MET 9 HB2 -0.03 0.06 0.06 -0.04 2.15 2.19 2dbfA11 MET 9 HB3 -0.00 0.07 -0.09 -0.04 2.03 1.97 2dbfA11 MET 9 HG2 0.01 -0.05 -0.40 -0.04 2.63 2.15 2dbfA11 MET 9 HG3 -0.04 -0.08 -0.30 -0.04 2.56 2.10 2dbfA11 MET 9 HE3 0.08 -0.01 -0.12 -0.04 2.10 2.01 2dbfA11 LYS 10 H -0.01 0.03 0.04 -0.55 8.42 7.93 2dbfA11 LYS 10 HA -0.00 0.13 0.36 -0.75 4.32 4.05 2dbfA11 LYS 10 HB2 -0.01 0.01 -0.01 -0.04 1.87 1.82 2dbfA11 LYS 10 HB3 -0.00 0.06 0.05 -0.04 1.79 1.86 2dbfA11 LYS 10 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.39 2dbfA11 LYS 10 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 2dbfA11 LYS 10 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 2dbfA11 LYS 10 HD3 -0.00 0.03 0.01 -0.04 1.68 1.67 2dbfA11 LYS 10 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2dbfA11 LYS 10 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.88 2dbfA11 GLN 11 H -0.01 -0.05 -0.53 -0.55 8.47 7.34 2dbfA11 GLN 11 HA -0.01 0.07 0.29 -0.75 4.36 3.97 2dbfA11 GLN 11 HB2 -0.01 0.05 -0.04 -0.04 2.15 2.12 2dbfA11 GLN 11 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.93 2dbfA11 GLN 11 HG2 -0.01 -0.07 -0.30 -0.04 2.40 1.98 2dbfA11 GLN 11 HG3 -0.01 0.02 -0.22 -0.04 2.39 2.14 2dbfA11 GLN 11 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.82 2dbfA11 GLN 11 HE22 -0.00 -0.00 -0.17 -0.04 7.69 7.47 2dbfA11 LEU 12 H -0.01 0.15 -0.53 -0.55 8.37 7.44 2dbfA11 LEU 12 HA -0.01 -0.00 0.39 -0.75 4.35 3.97 2dbfA11 LEU 12 HB2 -0.01 0.29 0.10 -0.04 1.64 1.99 2dbfA11 LEU 12 HB3 -0.03 -0.05 -0.04 -0.04 1.64 1.48 2dbfA11 LEU 12 HG -0.01 -0.00 0.01 -0.04 1.64 1.60 2dbfA11 LEU 12 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.84 2dbfA11 LEU 12 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 2dbfA11 ALA 13 H -0.02 0.07 0.20 -0.55 8.40 8.10 2dbfA11 ALA 13 HA -0.01 0.28 0.73 -0.75 4.34 4.59 2dbfA11 ALA 13 HB3 -0.01 -0.00 0.13 -0.04 1.41 1.49 2dbfA11 GLU 14 H 0.00 0.26 0.18 -0.55 8.60 8.50 2dbfA11 GLU 14 HA 0.01 0.11 0.39 -0.75 4.29 4.05 2dbfA11 GLU 14 HB2 0.02 0.08 0.16 -0.04 2.09 2.30 2dbfA11 GLU 14 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 2dbfA11 GLU 14 HG2 0.06 -0.05 0.03 -0.04 2.34 2.34 2dbfA11 GLU 14 HG3 0.05 0.05 0.04 -0.04 2.34 2.43 2dbfA11 ASP 15 H -0.01 0.11 -0.18 -0.55 8.40 7.78 2dbfA11 ASP 15 HA -0.01 0.11 0.41 -0.75 4.63 4.39 2dbfA11 ASP 15 HB2 -0.01 -0.01 0.05 -0.04 2.71 2.69 2dbfA11 ASP 15 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.71 2dbfA11 VAL 16 H -0.03 0.14 -0.42 -0.55 8.24 7.37 2dbfA11 VAL 16 HA -0.05 0.13 0.47 -0.75 4.13 3.92 2dbfA11 VAL 16 HB -0.05 0.11 0.11 -0.04 2.12 2.25 2dbfA11 VAL 16 HG13 -0.06 0.02 -0.13 -0.04 0.97 0.77 2dbfA11 VAL 16 HG23 -0.03 -0.05 0.08 -0.04 0.95 0.91 2dbfA11 LYS 17 H -0.09 0.44 -0.08 -0.55 8.42 8.13 2dbfA11 LYS 17 HA -0.30 0.06 0.52 -0.75 4.32 3.85 2dbfA11 LYS 17 HB2 -0.11 0.08 0.03 -0.04 1.87 1.82 2dbfA11 LYS 17 HB3 -0.37 -0.03 0.02 -0.04 1.79 1.37 2dbfA11 LYS 17 HG2 -0.08 -0.01 -0.05 -0.04 1.46 1.27 2dbfA11 LYS 17 HG3 -0.09 -0.08 -0.08 -0.04 1.46 1.17 2dbfA11 LYS 17 HD2 -0.02 0.03 -0.33 -0.04 1.69 1.32 2dbfA11 LYS 17 HD3 -0.02 -0.03 -0.23 -0.04 1.68 1.36 2dbfA11 LYS 17 HE2 0.02 -0.05 -0.10 -0.04 2.99 2.81 2dbfA11 LYS 17 HE3 0.01 0.12 -0.16 -0.04 2.99 2.92 2dbfA11 LEU 18 H -0.10 0.50 -0.22 -0.55 8.37 8.00 2dbfA11 LEU 18 HA 0.14 0.02 0.36 -0.75 4.35 4.11 2dbfA11 LEU 18 HB2 -0.01 0.05 0.18 -0.04 1.64 1.83 2dbfA11 LEU 18 HB3 0.03 -0.02 -0.04 -0.04 1.64 1.58 2dbfA11 LEU 18 HG 0.10 0.04 0.04 -0.04 1.64 1.77 2dbfA11 LEU 18 HD13 0.03 -0.04 -0.16 -0.04 0.93 0.72 2dbfA11 LEU 18 HD23 0.12 -0.01 0.02 -0.04 0.89 0.98 2dbfA11 GLN 19 H -0.12 0.28 -0.58 -0.55 8.47 7.50 2dbfA11 GLN 19 HA -0.03 0.11 0.55 -0.75 4.36 4.23 2dbfA11 GLN 19 HB2 -0.08 0.14 0.08 -0.04 2.15 2.25 2dbfA11 GLN 19 HB3 -0.04 -0.05 0.03 -0.04 2.02 1.92 2dbfA11 GLN 19 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.32 2dbfA11 GLN 19 HG3 -0.04 0.15 0.06 -0.04 2.39 2.52 2dbfA11 GLN 19 HE21 -0.04 0.62 0.10 -0.04 6.97 7.61 2dbfA11 GLN 19 HE22 -0.03 -0.07 -0.03 -0.04 7.69 7.52 2dbfA11 LEU 20 H -0.25 0.28 -0.19 -0.55 8.37 7.66 2dbfA11 LEU 20 HA -0.18 -0.00 0.42 -0.75 4.35 3.84 2dbfA11 LEU 20 HB2 -0.43 0.18 0.19 -0.04 1.64 1.54 2dbfA11 LEU 20 HB3 -0.24 -0.04 0.00 -0.04 1.64 1.33 2dbfA11 LEU 20 HG -0.18 0.08 0.08 -0.04 1.64 1.58 2dbfA11 LEU 20 HD13 -0.17 -0.01 -0.02 -0.04 0.93 0.69 2dbfA11 LEU 20 HD23 -0.23 -0.02 0.01 -0.04 0.89 0.60 2dbfA11 TYR 21 H -0.34 0.41 -0.43 -0.55 8.29 7.38 2dbfA11 TYR 21 HA -0.02 -0.01 0.35 -0.75 4.56 4.12 2dbfA11 TYR 21 HB2 -0.02 0.21 0.01 -0.04 3.06 3.21 2dbfA11 TYR 21 HB3 -0.04 -0.06 -0.03 -0.04 2.98 2.81 2dbfA11 TYR 21 HD2 -0.04 -0.02 -0.15 -0.04 7.15 6.89 2dbfA11 TYR 21 HE2 -0.05 0.02 -0.08 -0.04 6.85 6.71 2dbfA11 LYS 22 H 0.05 0.27 -0.40 -0.55 8.42 7.79 2dbfA11 LYS 22 HA 0.08 0.10 0.52 -0.75 4.32 4.26 2dbfA11 LYS 22 HB2 0.03 0.14 0.17 -0.04 1.87 2.18 2dbfA11 LYS 22 HB3 0.04 -0.02 0.01 -0.04 1.79 1.79 2dbfA11 LYS 22 HG2 0.04 -0.01 0.03 -0.04 1.46 1.48 2dbfA11 LYS 22 HG3 0.07 -0.04 -0.02 -0.04 1.46 1.43 2dbfA11 LYS 22 HD2 0.05 0.25 0.08 -0.04 1.69 2.03 2dbfA11 LYS 22 HD3 0.02 -0.04 0.08 -0.04 1.68 1.70 2dbfA11 LYS 22 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 2dbfA11 LYS 22 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 2dbfA11 LEU 23 H 0.02 0.31 -0.17 -0.55 8.37 7.98 2dbfA11 LEU 23 HA 0.11 0.09 0.51 -0.75 4.35 4.32 2dbfA11 LEU 23 HB2 -0.10 0.03 0.19 -0.04 1.64 1.72 2dbfA11 LEU 23 HB3 0.09 -0.01 -0.00 -0.04 1.64 1.67 2dbfA11 LEU 23 HG 0.03 0.06 -0.01 -0.04 1.64 1.67 2dbfA11 LEU 23 HD13 -0.09 -0.03 -0.14 -0.04 0.93 0.63 2dbfA11 LEU 23 HD23 0.17 -0.02 0.01 -0.04 0.89 1.02 2dbfA11 LEU 24 H 0.05 0.55 0.01 -0.55 8.37 8.43 2dbfA11 LEU 24 HA 0.25 0.14 0.21 -0.75 4.35 4.20 2dbfA11 LEU 24 HB2 0.19 0.04 0.03 -0.04 1.64 1.85 2dbfA11 LEU 24 HB3 0.30 -0.19 -0.05 -0.04 1.64 1.66 2dbfA11 LEU 24 HG -0.06 0.14 0.10 -0.04 1.64 1.78 2dbfA11 LEU 24 HD13 0.05 -0.04 -0.07 -0.04 0.93 0.82 2dbfA11 LEU 24 HD23 0.02 -0.02 -0.19 -0.04 0.89 0.67 2dbfA11 GLU 25 H 0.15 0.17 -0.70 -0.55 8.60 7.68 2dbfA11 GLU 25 HA 0.26 -0.09 0.35 -0.75 4.29 4.06 2dbfA11 GLU 25 HB2 0.11 0.12 0.14 -0.04 2.09 2.42 2dbfA11 GLU 25 HB3 0.10 -0.02 -0.02 -0.04 1.99 2.01 2dbfA11 GLU 25 HG2 0.08 -0.15 0.09 -0.04 2.34 2.31 2dbfA11 GLU 25 HG3 0.06 0.02 0.07 -0.04 2.34 2.44 2dbfA11 ILE 26 H 0.14 0.38 -0.53 -0.55 8.25 7.69 2dbfA11 ILE 26 HA 0.07 0.01 0.41 -0.75 4.18 3.92 2dbfA11 ILE 26 HB 0.09 0.19 0.21 -0.04 1.89 2.34 2dbfA11 ILE 26 HG12 0.06 -0.09 0.08 -0.04 1.49 1.51 2dbfA11 ILE 26 HG13 0.10 0.13 0.22 -0.04 1.21 1.63 2dbfA11 ILE 26 HG23 0.03 -0.05 -0.13 -0.04 0.93 0.73 2dbfA11 ILE 26 HD13 0.11 -0.06 0.12 -0.04 0.88 1.00 2dbfA11 PRO 27 HA 0.02 0.07 0.45 -0.51 4.44 4.46 2dbfA11 PRO 27 HB2 0.01 -0.02 0.25 -0.04 2.28 2.48 2dbfA11 PRO 27 HB3 0.05 0.04 0.16 -0.04 2.02 2.23 2dbfA11 PRO 27 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 2dbfA11 PRO 27 HG3 0.04 0.02 0.12 -0.04 2.03 2.17 2dbfA11 PRO 27 HD2 0.04 0.03 0.16 -0.04 3.68 3.87 2dbfA11 PRO 27 HD3 0.06 0.23 0.27 -0.04 3.65 4.16 2dbfA11 ASP 28 H -0.01 0.71 -0.19 -0.55 8.40 8.36 2dbfA11 ASP 28 HA -0.04 0.25 0.85 -0.75 4.63 4.94 2dbfA11 ASP 28 HB2 -0.04 0.15 -0.15 -0.04 2.71 2.63 2dbfA11 ASP 28 HB3 -0.08 -0.20 -0.15 -0.04 2.70 2.23 2dbfA11 PRO 29 HA -0.08 0.09 0.44 -0.51 4.44 4.39 2dbfA11 PRO 29 HB2 -0.05 0.07 -0.01 -0.04 2.28 2.25 2dbfA11 PRO 29 HB3 -0.05 0.04 0.10 -0.04 2.02 2.07 2dbfA11 PRO 29 HG2 -0.06 0.03 0.08 -0.04 2.03 2.05 2dbfA11 PRO 29 HG3 -0.04 0.08 0.08 -0.04 2.03 2.10 2dbfA11 PRO 29 HD2 -0.05 0.10 0.19 -0.04 3.68 3.87 2dbfA11 PRO 29 HD3 -0.04 0.21 0.19 -0.04 3.65 3.97 2dbfA11 ASP 30 H -0.09 0.14 -0.18 -0.55 8.40 7.73 2dbfA11 ASP 30 HA -0.08 0.20 0.84 -0.75 4.63 4.83 2dbfA11 ASP 30 HB2 -0.10 -0.05 0.06 -0.04 2.71 2.57 2dbfA11 ASP 30 HB3 -0.11 0.24 0.10 -0.04 2.70 2.89 2dbfA11 LYS 31 H -0.10 0.20 -0.47 -0.55 8.42 7.50 2dbfA11 LYS 31 HA -0.41 0.08 0.38 -0.75 4.32 3.61 2dbfA11 LYS 31 HB2 -0.16 -0.12 -0.20 -0.04 1.87 1.35 2dbfA11 LYS 31 HB3 -0.10 0.06 0.16 -0.04 1.79 1.87 2dbfA11 LYS 31 HG2 -1.43 -0.02 0.08 -0.04 1.46 0.05 2dbfA11 LYS 31 HG3 -0.40 0.09 -0.21 -0.04 1.46 0.89 2dbfA11 LYS 31 HD2 -0.12 0.00 0.01 -0.04 1.69 1.54 2dbfA11 LYS 31 HD3 -0.27 -0.12 0.05 -0.04 1.68 1.29 2dbfA11 LYS 31 HE2 -0.18 -0.12 0.12 -0.04 2.99 2.77 2dbfA11 LYS 31 HE3 -0.21 0.11 0.03 -0.04 2.99 2.88 2dbfA11 ASN 32 H -0.03 0.03 0.02 -0.55 8.53 8.00 2dbfA11 ASN 32 HA 0.07 0.68 1.10 -0.75 4.76 5.85 2dbfA11 ASN 32 HB2 -0.11 0.28 0.17 -0.04 2.88 3.17 2dbfA11 ASN 32 HB3 -0.22 -0.18 0.11 -0.04 2.79 2.46 2dbfA11 ASN 32 HD21 -0.02 0.38 0.03 -0.04 7.03 7.39 2dbfA11 ASN 32 HD22 -0.12 -0.05 0.03 -0.04 7.74 7.56 2dbfA11 TRP 33 H 0.05 0.47 0.18 -0.55 7.97 8.12 2dbfA11 TRP 33 HA 0.02 0.07 0.41 -0.75 4.62 4.37 2dbfA11 TRP 33 HB2 -0.02 0.02 -0.13 -0.04 3.23 3.06 2dbfA11 TRP 33 HB3 0.02 0.03 -0.02 -0.04 3.23 3.21 2dbfA11 TRP 33 HD1 0.04 0.24 -0.06 -0.04 7.22 7.40 2dbfA11 TRP 33 HE1 0.03 0.12 0.01 -0.04 10.20 10.32 2dbfA11 TRP 33 HE3 0.05 -0.03 -0.43 -0.04 7.59 7.14 2dbfA11 TRP 33 HZ2 0.05 0.09 -0.01 -0.04 7.44 7.53 2dbfA11 TRP 33 HZ3 0.24 0.09 -0.01 -0.04 7.13 7.40 2dbfA11 TRP 33 HH2 0.09 0.03 -0.02 -0.04 7.19 7.25 2dbfA11 ALA 34 H -1.40 0.18 -0.11 -0.55 8.40 6.53 2dbfA11 ALA 34 HA -0.28 0.09 0.36 -0.75 4.34 3.76 2dbfA11 ALA 34 HB3 -0.92 0.05 0.03 -0.04 1.41 0.53 2dbfA11 THR 35 H -0.25 0.11 -0.35 -0.55 8.28 7.25 2dbfA11 THR 35 HA -0.08 0.09 0.40 -0.75 4.39 4.05 2dbfA11 THR 35 HB -0.04 0.03 -0.03 -0.04 4.32 4.25 2dbfA11 THR 35 HG23 -0.05 0.07 0.08 -0.04 1.22 1.29 2dbfA11 LEU 36 H 0.00 0.33 -0.34 -0.55 8.37 7.82 2dbfA11 LEU 36 HA 0.01 0.09 0.43 -0.75 4.35 4.12 2dbfA11 LEU 36 HB2 0.07 0.05 0.01 -0.04 1.64 1.73 2dbfA11 LEU 36 HB3 0.06 0.12 0.09 -0.04 1.64 1.87 2dbfA11 LEU 36 HG -0.09 -0.05 -0.19 -0.04 1.64 1.28 2dbfA11 LEU 36 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 2dbfA11 LEU 36 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.71 2dbfA11 ALA 37 H 0.04 0.46 -0.31 -0.55 8.40 8.05 2dbfA11 ALA 37 HA -0.01 -0.00 0.34 -0.75 4.34 3.91 2dbfA11 ALA 37 HB3 0.22 0.07 -0.00 -0.04 1.41 1.66 2dbfA11 GLN 38 H 0.01 0.36 -0.41 -0.55 8.47 7.88 2dbfA11 GLN 38 HA 0.03 -0.08 0.46 -0.75 4.36 4.01 2dbfA11 GLN 38 HB2 -0.01 0.16 0.13 -0.04 2.15 2.39 2dbfA11 GLN 38 HB3 0.00 0.04 -0.05 -0.04 2.02 1.96 2dbfA11 GLN 38 HG2 0.01 -0.06 0.03 -0.04 2.40 2.34 2dbfA11 GLN 38 HG3 0.01 -0.01 -0.00 -0.04 2.39 2.35 2dbfA11 GLN 38 HE21 -0.05 0.05 -0.02 -0.04 6.97 6.91 2dbfA11 GLN 38 HE22 -0.04 -0.00 -0.02 -0.04 7.69 7.59 2dbfA11 LYS 39 H -0.01 0.25 -0.22 -0.55 8.42 7.89 2dbfA11 LYS 39 HA -0.00 0.07 0.40 -0.75 4.32 4.03 2dbfA11 LYS 39 HB2 -0.01 0.02 0.21 -0.04 1.87 2.04 2dbfA11 LYS 39 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.69 2dbfA11 LYS 39 HG2 0.01 0.06 0.08 -0.04 1.46 1.56 2dbfA11 LYS 39 HG3 0.00 -0.00 0.04 -0.04 1.46 1.45 2dbfA11 LYS 39 HD2 -0.01 -0.07 0.04 -0.04 1.69 1.61 2dbfA11 LYS 39 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.60 2dbfA11 LYS 39 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2dbfA11 LYS 39 HE3 -0.00 0.02 -0.08 -0.04 2.99 2.88 2dbfA11 LEU 40 H -0.08 0.50 -0.12 -0.55 8.37 8.12 2dbfA11 LEU 40 HA -0.07 0.02 0.39 -0.75 4.35 3.93 2dbfA11 LEU 40 HB2 -0.33 -0.10 0.10 -0.04 1.64 1.27 2dbfA11 LEU 40 HB3 -1.02 -0.00 -0.06 -0.04 1.64 0.52 2dbfA11 LEU 40 HG -0.22 0.18 0.05 -0.04 1.64 1.61 2dbfA11 LEU 40 HD13 -0.56 -0.03 -0.13 -0.04 0.93 0.17 2dbfA11 LEU 40 HD23 -0.28 -0.01 -0.14 -0.04 0.89 0.42 2dbfA11 GLY 41 H -0.02 0.15 -0.01 -0.55 8.43 8.00 2dbfA11 GLY 41 HA2 0.07 0.05 0.24 -0.51 4.01 3.85 2dbfA11 GLY 41 HA3 0.12 0.19 0.71 -0.51 4.01 4.52 2dbfA11 LEU 42 H 0.08 0.75 0.25 -0.55 8.37 8.91 2dbfA11 LEU 42 HA 0.17 0.21 0.81 -0.75 4.35 4.79 2dbfA11 LEU 42 HB2 0.25 -0.01 0.06 -0.04 1.64 1.90 2dbfA11 LEU 42 HB3 0.47 -0.03 0.09 -0.04 1.64 2.13 2dbfA11 LEU 42 HG 0.19 0.01 -0.70 -0.04 1.64 1.10 2dbfA11 LEU 42 HD13 -0.07 0.00 -0.07 -0.04 0.93 0.75 2dbfA11 LEU 42 HD23 0.29 0.01 -0.17 -0.04 0.89 0.98 2dbfA11 GLY 43 H 0.09 0.24 -0.05 -0.55 8.43 8.16 2dbfA11 GLY 43 HA2 0.10 0.08 0.34 -0.51 4.01 4.02 2dbfA11 GLY 43 HA3 0.06 0.13 0.26 -0.51 4.01 3.95 2dbfA11 ILE 44 H 0.06 0.14 -0.22 -0.55 8.25 7.68 2dbfA11 ILE 44 HA 0.01 0.11 0.40 -0.75 4.18 3.96 2dbfA11 ILE 44 HB 0.03 0.03 0.06 -0.04 1.89 1.96 2dbfA11 ILE 44 HG12 0.01 0.04 -0.03 -0.04 1.49 1.47 2dbfA11 ILE 44 HG13 -0.01 -0.01 -0.05 -0.04 1.21 1.11 2dbfA11 ILE 44 HG23 0.04 -0.03 -0.08 -0.04 0.93 0.82 2dbfA11 ILE 44 HD13 0.01 0.01 0.05 -0.04 0.88 0.90 2dbfA11 LEU 45 H 0.04 0.17 -0.57 -0.55 8.37 7.46 2dbfA11 LEU 45 HA -0.17 0.18 0.84 -0.75 4.35 4.44 2dbfA11 LEU 45 HB2 -0.11 0.07 0.05 -0.04 1.64 1.62 2dbfA11 LEU 45 HB3 -0.36 -0.03 0.13 -0.04 1.64 1.34 2dbfA11 LEU 45 HG -0.01 -0.12 -0.30 -0.04 1.64 1.17 2dbfA11 LEU 45 HD13 0.09 0.02 -0.03 -0.04 0.93 0.96 2dbfA11 LEU 45 HD23 -0.05 0.02 -0.06 -0.04 0.89 0.76 2dbfA11 ASN 46 H -0.01 0.42 -0.44 -0.55 8.53 7.95 2dbfA11 ASN 46 HA 0.39 0.10 0.49 -0.75 4.76 4.98 2dbfA11 ASN 46 HB2 0.11 0.23 0.22 -0.04 2.88 3.39 2dbfA11 ASN 46 HB3 0.10 -0.00 0.01 -0.04 2.79 2.85 2dbfA11 ASN 46 HD21 0.07 0.00 0.02 -0.04 7.03 7.08 2dbfA11 ASN 46 HD22 0.04 0.22 0.07 -0.04 7.74 8.02 2dbfA11 ASN 47 H -0.03 0.21 -0.11 -0.55 8.53 8.06 2dbfA11 ASN 47 HA 0.09 0.10 0.43 -0.75 4.76 4.63 2dbfA11 ASN 47 HB2 -0.03 0.03 0.06 -0.04 2.88 2.91 2dbfA11 ASN 47 HB3 -0.00 0.05 -0.03 -0.04 2.79 2.76 2dbfA11 ASN 47 HD21 0.00 0.03 0.04 -0.04 7.03 7.06 2dbfA11 ASN 47 HD22 0.01 0.03 0.00 -0.04 7.74 7.75 2dbfA11 ALA 48 H -0.25 0.09 -0.48 -0.55 8.40 7.21 2dbfA11 ALA 48 HA -0.11 0.08 0.35 -0.75 4.34 3.91 2dbfA11 ALA 48 HB3 -0.34 0.06 0.02 -0.04 1.41 1.11 2dbfA11 PHE 49 H -0.49 0.30 -0.36 -0.55 8.34 7.24 2dbfA11 PHE 49 HA -0.13 0.03 0.43 -0.75 4.62 4.20 2dbfA11 PHE 49 HB2 -0.02 0.11 0.07 -0.04 3.15 3.26 2dbfA11 PHE 49 HB3 -0.33 -0.06 0.12 -0.04 3.06 2.75 2dbfA11 PHE 49 HD2 0.11 -0.06 -0.05 -0.04 7.28 7.25 2dbfA11 PHE 49 HE2 0.07 0.02 -0.13 -0.04 7.38 7.30 2dbfA11 PHE 49 HZ 0.07 -0.05 -0.04 -0.04 7.32 7.26 2dbfA11 ARG 50 H 0.16 0.25 -0.27 -0.55 8.46 8.06 2dbfA11 ARG 50 HA 0.08 0.00 0.37 -0.75 4.34 4.04 2dbfA11 ARG 50 HB2 0.37 0.00 0.16 -0.04 1.90 2.38 2dbfA11 ARG 50 HB3 0.14 0.08 0.03 -0.04 1.80 2.01 2dbfA11 ARG 50 HG2 0.19 -0.00 -0.01 -0.04 1.67 1.80 2dbfA11 ARG 50 HG3 0.37 0.02 0.08 -0.04 1.67 2.10 2dbfA11 ARG 50 HD2 0.57 -0.05 0.00 -0.04 3.22 3.70 2dbfA11 ARG 50 HD3 0.36 -0.01 -0.01 -0.04 3.22 3.52 2dbfA11 LEU 51 H 0.01 0.26 -0.36 -0.55 8.37 7.74 2dbfA11 LEU 51 HA 0.01 0.04 0.44 -0.75 4.35 4.09 2dbfA11 LEU 51 HB2 -0.02 0.09 0.07 -0.04 1.64 1.74 2dbfA11 LEU 51 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 2dbfA11 LEU 51 HG 0.00 0.21 0.05 -0.04 1.64 1.86 2dbfA11 LEU 51 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 2dbfA11 LEU 51 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 2dbfA11 SER 52 H -0.03 0.14 -0.33 -0.55 8.46 7.69 2dbfA11 SER 52 HA -0.04 0.02 0.34 -0.75 4.49 4.07 2dbfA11 SER 52 HB2 -0.04 0.13 0.07 -0.04 3.95 4.06 2dbfA11 SER 52 HB3 -0.07 -0.22 -0.06 -0.04 3.93 3.54 2dbfA11 PRO 53 HA -0.06 0.16 0.44 -0.51 4.44 4.47 2dbfA11 PRO 53 HB2 -0.07 0.00 -0.01 -0.04 2.28 2.16 2dbfA11 PRO 53 HB3 -0.05 0.05 0.12 -0.04 2.02 2.10 2dbfA11 PRO 53 HG2 -0.08 -0.05 0.07 -0.04 2.03 1.93 2dbfA11 PRO 53 HG3 -0.05 0.05 0.07 -0.04 2.03 2.06 2dbfA11 PRO 53 HD2 -0.06 0.04 0.18 -0.04 3.68 3.80 2dbfA11 PRO 53 HD3 -0.04 0.18 0.18 -0.04 3.65 3.92 2dbfA11 ALA 54 H -0.14 0.09 -0.27 -0.55 8.40 7.54 2dbfA11 ALA 54 HA -0.21 0.31 0.85 -0.75 4.34 4.54 2dbfA11 ALA 54 HB3 -0.21 -0.00 0.05 -0.04 1.41 1.20 2dbfA11 PRO 55 HA -0.48 0.11 0.32 -0.51 4.44 3.88 2dbfA11 PRO 55 HB2 -3.11 -0.07 -0.09 -0.04 2.28 -1.03 2dbfA11 PRO 55 HB3 -2.44 -0.04 -0.22 -0.04 2.02 -0.72 2dbfA11 PRO 55 HG2 -0.69 0.01 0.00 -0.04 2.03 1.31 2dbfA11 PRO 55 HG3 -0.53 0.41 -0.02 -0.04 2.03 1.85 2dbfA11 PRO 55 HD2 -0.43 0.05 0.11 -0.04 3.68 3.37 2dbfA11 PRO 55 HD3 -0.28 0.41 -0.32 -0.04 3.65 3.42 2dbfA11 SER 56 H -0.51 0.20 -0.38 -0.55 8.46 7.23 2dbfA11 SER 56 HA -0.08 0.09 0.49 -0.75 4.49 4.24 2dbfA11 SER 56 HB2 0.22 0.01 -0.05 -0.04 3.95 4.08 2dbfA11 SER 56 HB3 0.12 -0.00 -0.00 -0.04 3.93 4.00 2dbfA11 LYS 57 H -0.32 0.20 -0.24 -0.55 8.42 7.50 2dbfA11 LYS 57 HA -0.71 0.09 0.51 -0.75 4.32 3.46 2dbfA11 LYS 57 HB2 -0.46 -0.03 0.11 -0.04 1.87 1.44 2dbfA11 LYS 57 HB3 -0.29 0.07 0.01 -0.04 1.79 1.54 2dbfA11 LYS 57 HG2 -0.35 -0.00 -0.01 -0.04 1.46 1.06 2dbfA11 LYS 57 HG3 -1.16 -0.01 0.01 -0.04 1.46 0.26 2dbfA11 LYS 57 HD2 -0.35 0.01 -0.02 -0.04 1.69 1.29 2dbfA11 LYS 57 HD3 -0.25 0.01 -0.01 -0.04 1.68 1.39 2dbfA11 LYS 57 HE2 -0.12 0.02 -0.03 -0.04 2.99 2.82 2dbfA11 LYS 57 HE3 -0.16 -0.01 -0.03 -0.04 2.99 2.75 2dbfA11 THR 58 H -0.24 0.60 -0.06 -0.55 8.28 8.03 2dbfA11 THR 58 HA -0.07 0.10 0.49 -0.75 4.39 4.15 2dbfA11 THR 58 HB 0.01 0.05 -0.01 -0.04 4.32 4.34 2dbfA11 THR 58 HG23 0.15 0.01 -0.05 -0.04 1.22 1.29 2dbfA11 LEU 59 H -0.36 0.32 -0.36 -0.55 8.37 7.43 2dbfA11 LEU 59 HA -1.08 0.07 0.37 -0.75 4.35 2.96 2dbfA11 LEU 59 HB2 -0.46 0.28 0.17 -0.04 1.64 1.59 2dbfA11 LEU 59 HB3 -0.17 0.04 0.09 -0.04 1.64 1.55 2dbfA11 LEU 59 HG -0.22 -0.05 -0.18 -0.04 1.64 1.14 2dbfA11 LEU 59 HD13 -0.50 -0.01 -0.01 -0.04 0.93 0.37 2dbfA11 LEU 59 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.74 2dbfA11 MET 60 H -0.04 0.36 -0.28 -0.55 8.47 7.97 2dbfA11 MET 60 HA 0.09 0.03 0.37 -0.75 4.52 4.26 2dbfA11 MET 60 HB2 0.17 0.13 0.01 -0.04 2.15 2.41 2dbfA11 MET 60 HB3 0.10 -0.03 -0.00 -0.04 2.03 2.06 2dbfA11 MET 60 HG2 0.18 0.24 0.09 -0.04 2.63 3.10 2dbfA11 MET 60 HG3 0.14 -0.01 -0.00 -0.04 2.56 2.64 2dbfA11 MET 60 HE3 -0.10 -0.00 -0.04 -0.04 2.10 1.92 2dbfA11 ASP 61 H -0.02 0.24 -0.54 -0.55 8.40 7.53 2dbfA11 ASP 61 HA 0.03 0.04 0.43 -0.75 4.63 4.38 2dbfA11 ASP 61 HB2 -0.02 0.09 0.19 -0.04 2.71 2.92 2dbfA11 ASP 61 HB3 0.02 0.01 -0.04 -0.04 2.70 2.64 2dbfA11 ASN 62 H 0.02 0.42 -0.30 -0.55 8.53 8.12 2dbfA11 ASN 62 HA 0.10 0.11 0.62 -0.75 4.76 4.83 2dbfA11 ASN 62 HB2 0.14 0.11 0.14 -0.04 2.88 3.23 2dbfA11 ASN 62 HB3 0.27 -0.02 -0.04 -0.04 2.79 2.95 2dbfA11 ASN 62 HD21 0.15 0.27 0.01 -0.04 7.03 7.41 2dbfA11 ASN 62 HD22 0.19 -0.05 -0.07 -0.04 7.74 7.78 2dbfA11 TYR 63 H 0.14 0.55 -0.07 -0.55 8.29 8.35 2dbfA11 TYR 63 HA 0.03 0.13 0.29 -0.75 4.56 4.27 2dbfA11 TYR 63 HB2 -0.02 0.10 0.02 -0.04 3.06 3.12 2dbfA11 TYR 63 HB3 -0.01 -0.01 -0.00 -0.04 2.98 2.91 2dbfA11 TYR 63 HD2 0.02 0.02 -0.13 -0.04 7.15 7.02 2dbfA11 TYR 63 HE2 0.01 0.09 -0.09 -0.04 6.85 6.83 2dbfA11 GLU 64 H 0.07 0.41 -0.39 -0.55 8.60 8.14 2dbfA11 GLU 64 HA -0.10 -0.09 0.44 -0.75 4.29 3.80 2dbfA11 GLU 64 HB2 0.03 0.16 0.09 -0.04 2.09 2.32 2dbfA11 GLU 64 HB3 0.01 0.11 0.03 -0.04 1.99 2.10 2dbfA11 GLU 64 HG2 -0.01 0.05 -0.11 -0.04 2.34 2.23 2dbfA11 GLU 64 HG3 -0.03 -0.14 0.06 -0.04 2.34 2.19 2dbfA11 VAL 65 H 0.01 0.26 -0.37 -0.55 8.24 7.60 2dbfA11 VAL 65 HA -0.01 0.06 0.50 -0.75 4.13 3.93 2dbfA11 VAL 65 HB 0.03 0.09 0.06 -0.04 2.12 2.27 2dbfA11 VAL 65 HG13 0.01 -0.01 0.03 -0.04 0.97 0.96 2dbfA11 VAL 65 HG23 0.02 0.02 0.08 -0.04 0.95 1.03 2dbfA11 SER 66 H -0.01 0.26 -0.51 -0.55 8.46 7.65 2dbfA11 SER 66 HA -0.00 0.13 0.68 -0.75 4.49 4.55 2dbfA11 SER 66 HB2 0.07 0.10 0.06 -0.04 3.95 4.15 2dbfA11 SER 66 HB3 0.06 -0.01 0.08 -0.04 3.93 4.02 2dbfA11 GLY 67 H -0.08 0.17 -0.80 -0.55 8.43 7.17 2dbfA11 GLY 67 HA2 -0.10 -0.06 0.25 -0.51 4.01 3.58 2dbfA11 GLY 67 HA3 -0.11 0.11 0.50 -0.51 4.01 4.01 2dbfA11 GLY 68 H -0.20 0.22 0.15 -0.55 8.43 8.06 2dbfA11 GLY 68 HA2 -1.03 0.11 0.42 -0.51 4.01 3.00 2dbfA11 GLY 68 HA3 -0.28 -0.09 0.17 -0.51 4.01 3.30 2dbfA11 THR 69 H -0.23 0.28 0.20 -0.55 8.28 7.99 2dbfA11 THR 69 HA -0.03 -0.03 0.89 -0.75 4.39 4.47 2dbfA11 THR 69 HB 0.01 -0.20 0.09 -0.04 4.32 4.18 2dbfA11 THR 69 HG23 -0.04 0.06 -0.17 -0.04 1.22 1.03 2dbfA11 VAL 70 H 0.01 0.21 0.17 -0.55 8.24 8.08 2dbfA11 VAL 70 HA 0.04 0.17 0.68 -0.75 4.13 4.26 2dbfA11 VAL 70 HB 0.01 -0.01 0.11 -0.04 2.12 2.19 2dbfA11 VAL 70 HG13 0.00 0.02 0.02 -0.04 0.97 0.97 2dbfA11 VAL 70 HG23 0.00 0.02 0.03 -0.04 0.95 0.97 2dbfA11 ARG 71 H 0.02 0.10 0.07 -0.55 8.46 8.10 2dbfA11 ARG 71 HA 0.02 0.11 0.40 -0.75 4.34 4.12 2dbfA11 ARG 71 HB2 0.02 -0.04 0.13 -0.04 1.90 1.97 2dbfA11 ARG 71 HB3 0.02 0.11 -0.06 -0.04 1.80 1.83 2dbfA11 ARG 71 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 2dbfA11 ARG 71 HG3 0.01 0.05 0.03 -0.04 1.67 1.73 2dbfA11 ARG 71 HD2 0.01 0.05 -0.00 -0.04 3.22 3.24 2dbfA11 ARG 71 HD3 0.02 0.00 -0.00 -0.04 3.22 3.20 2dbfA11 GLU 72 H 0.07 0.02 -0.49 -0.55 8.60 7.66 2dbfA11 GLU 72 HA 0.06 0.18 0.54 -0.75 4.29 4.32 2dbfA11 GLU 72 HB2 0.24 0.00 0.03 -0.04 2.09 2.32 2dbfA11 GLU 72 HB3 0.15 0.10 0.01 -0.04 1.99 2.22 2dbfA11 GLU 72 HG2 0.07 -0.06 -0.07 -0.04 2.34 2.23 2dbfA11 GLU 72 HG3 0.11 0.00 0.01 -0.04 2.34 2.42 2dbfA11 LEU 73 H 0.08 0.14 -0.27 -0.55 8.37 7.77 2dbfA11 LEU 73 HA -0.01 0.08 0.43 -0.75 4.35 4.09 2dbfA11 LEU 73 HB2 0.07 0.12 0.21 -0.04 1.64 2.01 2dbfA11 LEU 73 HB3 0.01 0.05 0.11 -0.04 1.64 1.77 2dbfA11 LEU 73 HG -0.05 -0.04 -0.04 -0.04 1.64 1.48 2dbfA11 LEU 73 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.85 2dbfA11 LEU 73 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 2dbfA11 VAL 74 H 0.02 0.56 -0.07 -0.55 8.24 8.21 2dbfA11 VAL 74 HA 0.00 0.02 0.40 -0.75 4.13 3.80 2dbfA11 VAL 74 HB 0.01 0.08 0.04 -0.04 2.12 2.21 2dbfA11 VAL 74 HG13 0.01 0.00 0.03 -0.04 0.97 0.97 2dbfA11 VAL 74 HG23 0.00 0.03 0.04 -0.04 0.95 0.98 2dbfA11 GLU 75 H 0.02 0.19 -0.53 -0.55 8.60 7.74 2dbfA11 GLU 75 HA 0.02 0.09 0.54 -0.75 4.29 4.18 2dbfA11 GLU 75 HB2 0.03 0.09 0.22 -0.04 2.09 2.39 2dbfA11 GLU 75 HB3 0.02 0.02 -0.02 -0.04 1.99 1.97 2dbfA11 GLU 75 HG2 0.02 -0.04 0.04 -0.04 2.34 2.31 2dbfA11 GLU 75 HG3 0.02 0.10 0.07 -0.04 2.34 2.49 2dbfA11 ALA 76 H 0.01 0.65 -0.05 -0.55 8.40 8.47 2dbfA11 ALA 76 HA 0.01 0.07 0.40 -0.75 4.34 4.07 2dbfA11 ALA 76 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 2dbfA11 LEU 77 H 0.02 0.44 -0.36 -0.55 8.37 7.93 2dbfA11 LEU 77 HA 0.18 0.03 0.48 -0.75 4.35 4.28 2dbfA11 LEU 77 HB2 0.03 0.15 0.08 -0.04 1.64 1.86 2dbfA11 LEU 77 HB3 0.12 -0.12 0.02 -0.04 1.64 1.63 2dbfA11 LEU 77 HG -0.03 0.23 0.04 -0.04 1.64 1.83 2dbfA11 LEU 77 HD13 -0.09 -0.05 -0.26 -0.04 0.93 0.49 2dbfA11 LEU 77 HD23 -0.22 -0.03 -0.05 -0.04 0.89 0.54 2dbfA11 ARG 78 H 0.04 0.29 -0.36 -0.55 8.46 7.87 2dbfA11 ARG 78 HA 0.04 0.06 0.56 -0.75 4.34 4.25 2dbfA11 ARG 78 HB2 0.02 0.20 0.24 -0.04 1.90 2.32 2dbfA11 ARG 78 HB3 0.02 0.04 0.02 -0.04 1.80 1.84 2dbfA11 ARG 78 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 2dbfA11 ARG 78 HG3 0.02 -0.02 0.09 -0.04 1.67 1.72 2dbfA11 ARG 78 HD2 0.02 -0.03 0.03 -0.04 3.22 3.20 2dbfA11 ARG 78 HD3 0.01 0.02 0.02 -0.04 3.22 3.24 2dbfA11 GLN 79 H 0.02 0.38 -0.19 -0.55 8.47 8.14 2dbfA11 GLN 79 HA 0.00 0.06 0.46 -0.75 4.36 4.13 2dbfA11 GLN 79 HB2 0.01 0.03 0.15 -0.04 2.15 2.30 2dbfA11 GLN 79 HB3 0.00 -0.03 -0.00 -0.04 2.02 1.96 2dbfA11 GLN 79 HG2 0.01 -0.03 0.00 -0.04 2.40 2.34 2dbfA11 GLN 79 HG3 0.01 0.11 -0.02 -0.04 2.39 2.45 2dbfA11 GLN 79 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 2dbfA11 GLN 79 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 2dbfA11 MET 80 H 0.03 0.23 -0.27 -0.55 8.47 7.90 2dbfA11 MET 80 HA -0.02 0.08 0.59 -0.75 4.52 4.41 2dbfA11 MET 80 HB2 0.08 0.03 0.14 -0.04 2.15 2.35 2dbfA11 MET 80 HB3 -0.04 0.11 -0.13 -0.04 2.03 1.92 2dbfA11 MET 80 HG2 -0.02 -0.03 -0.05 -0.04 2.63 2.50 2dbfA11 MET 80 HG3 0.01 0.02 -0.07 -0.04 2.56 2.48 2dbfA11 MET 80 HE3 0.12 0.04 -0.26 -0.04 2.10 1.96 2dbfA11 GLY 81 H 0.01 0.24 0.07 -0.55 8.43 8.20 2dbfA11 GLY 81 HA2 -0.03 0.05 0.23 -0.51 4.01 3.74 2dbfA11 GLY 81 HA3 -0.10 0.15 0.85 -0.51 4.01 4.40 2dbfA11 TYR 82 H 0.09 0.83 0.37 -0.55 8.29 9.03 2dbfA11 TYR 82 HA -0.01 0.13 0.99 -0.75 4.56 4.91 2dbfA11 TYR 82 HB2 -0.01 0.10 0.23 -0.04 3.06 3.34 2dbfA11 TYR 82 HB3 -0.01 -0.25 -0.01 -0.04 2.98 2.67 2dbfA11 TYR 82 HD2 -0.01 -0.12 0.05 -0.04 7.15 7.03 2dbfA11 TYR 82 HE2 0.00 0.01 -0.12 -0.04 6.85 6.70 2dbfA11 THR 83 H 0.14 0.08 0.24 -0.55 8.28 8.19 2dbfA11 THR 83 HA 0.05 0.28 0.94 -0.75 4.39 4.92 2dbfA11 THR 83 HB 0.04 -0.01 0.04 -0.04 4.32 4.35 2dbfA11 THR 83 HG23 0.02 0.02 0.00 -0.04 1.22 1.22 2dbfA11 GLU 84 H 0.11 0.08 0.22 -0.55 8.60 8.47 2dbfA11 GLU 84 HA 0.03 0.19 0.58 -0.75 4.29 4.33 2dbfA11 GLU 84 HB2 0.07 0.03 0.16 -0.04 2.09 2.31 2dbfA11 GLU 84 HB3 0.06 0.04 0.01 -0.04 1.99 2.06 2dbfA11 GLU 84 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 2dbfA11 GLU 84 HG3 0.02 0.02 0.08 -0.04 2.34 2.42 2dbfA11 ALA 85 H 0.10 0.04 -0.09 -0.55 8.40 7.91 2dbfA11 ALA 85 HA -0.10 0.14 0.41 -0.75 4.34 4.04 2dbfA11 ALA 85 HB3 -0.35 0.03 0.00 -0.04 1.41 1.05 2dbfA11 ILE 86 H 0.02 0.09 -0.50 -0.55 8.25 7.30 2dbfA11 ILE 86 HA -0.02 0.07 0.41 -0.75 4.18 3.89 2dbfA11 ILE 86 HB 0.02 0.13 -0.01 -0.04 1.89 1.99 2dbfA11 ILE 86 HG12 0.02 -0.05 -0.03 -0.04 1.49 1.40 2dbfA11 ILE 86 HG13 0.06 -0.15 -0.19 -0.04 1.21 0.89 2dbfA11 ILE 86 HG23 0.01 0.01 0.02 -0.04 0.93 0.92 2dbfA11 ILE 86 HD13 0.04 0.02 -0.00 -0.04 0.88 0.90 2dbfA11 GLU 87 H 0.00 0.21 -0.42 -0.55 8.60 7.85 2dbfA11 GLU 87 HA -0.00 0.08 0.41 -0.75 4.29 4.02 2dbfA11 GLU 87 HB2 -0.00 0.11 0.12 -0.04 2.09 2.27 2dbfA11 GLU 87 HB3 -0.00 -0.00 0.04 -0.04 1.99 1.98 2dbfA11 GLU 87 HG2 0.01 0.00 0.11 -0.04 2.34 2.42 2dbfA11 GLU 87 HG3 0.01 -0.03 0.14 -0.04 2.34 2.42 2dbfA11 VAL 88 H -0.02 0.34 -0.27 -0.55 8.24 7.73 2dbfA11 VAL 88 HA -0.02 0.06 0.38 -0.75 4.13 3.80 2dbfA11 VAL 88 HB -0.06 0.10 0.08 -0.04 2.12 2.20 2dbfA11 VAL 88 HG13 -0.05 0.04 0.10 -0.04 0.97 1.01 2dbfA11 VAL 88 HG23 -0.04 0.00 0.08 -0.04 0.95 0.96 2dbfA11 ILE 89 H -0.03 0.26 -0.39 -0.55 8.25 7.53 2dbfA11 ILE 89 HA -0.03 0.05 0.56 -0.75 4.18 4.00 2dbfA11 ILE 89 HB -0.02 0.10 0.12 -0.04 1.89 2.05 2dbfA11 ILE 89 HG12 -0.05 -0.06 -0.02 -0.04 1.49 1.33 2dbfA11 ILE 89 HG13 -0.06 -0.00 0.01 -0.04 1.21 1.12 2dbfA11 ILE 89 HG23 -0.02 -0.01 -0.01 -0.04 0.93 0.85 2dbfA11 ILE 89 HD13 -0.06 -0.01 -0.08 -0.04 0.88 0.70 2dbfA11 GLN 90 H -0.01 0.55 -0.00 -0.55 8.47 8.46 2dbfA11 GLN 90 HA -0.01 0.28 0.52 -0.75 4.36 4.40 2dbfA11 GLN 90 HB2 -0.00 0.05 0.17 -0.04 2.15 2.32 2dbfA11 GLN 90 HB3 -0.00 -0.02 -0.02 -0.04 2.02 1.93 2dbfA11 GLN 90 HG2 -0.00 -0.05 0.10 -0.04 2.40 2.40 2dbfA11 GLN 90 HG3 -0.00 0.01 0.09 -0.04 2.39 2.44 2dbfA11 GLN 90 HE21 0.00 -0.04 0.00 -0.04 6.97 6.90 2dbfA11 GLN 90 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 2dbfA11 ALA 91 H -0.01 0.46 -0.34 -0.55 8.40 7.96 2dbfA11 ALA 91 HA -0.01 0.03 0.36 -0.75 4.34 3.97 2dbfA11 ALA 91 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2dbfA11 ALA 92 H -0.01 0.19 -0.38 -0.55 8.40 7.65 2dbfA11 ALA 92 HA -0.01 0.09 0.66 -0.75 4.34 4.33 2dbfA11 ALA 92 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.45 2dbfA11 SER 93 H -0.01 0.66 -0.01 -0.55 8.46 8.55 2dbfA11 SER 93 HA -0.01 0.18 0.88 -0.75 4.49 4.79 2dbfA11 SER 93 HB2 -0.01 0.14 -0.06 -0.04 3.95 3.99 2dbfA11 SER 93 HB3 -0.01 -0.06 -0.13 -0.04 3.93 3.69 2dbfA11 SER 94 H -0.00 0.19 -0.05 -0.55 8.46 8.05 2dbfA11 SER 94 HA -0.00 0.12 0.53 -0.75 4.49 4.39 2dbfA11 SER 94 HB2 -0.00 -0.02 0.10 -0.04 3.95 3.99 2dbfA11 SER 94 HB3 -0.00 0.03 0.04 -0.04 3.93 3.96 2dbfA11 SER 95 H -0.00 0.43 0.12 -0.55 8.46 8.46 2dbfA11 SER 95 HA 0.00 -0.11 0.33 -0.75 4.49 3.95 2dbfA11 SER 95 HB2 0.00 -0.05 -0.29 -0.04 3.95 3.57 2dbfA11 SER 95 HB3 0.00 0.11 0.18 -0.04 3.93 4.18 2dbfA11 GLY 96 H 0.00 -0.02 -0.03 -0.55 8.43 7.83 2dbfA11 GLY 96 HA2 0.00 -0.12 0.27 -0.51 4.01 3.65 2dbfA11 GLY 96 HA3 0.00 0.11 0.34 -0.51 4.01 3.95 2dbfA11 PRO 97 HA -0.00 0.01 0.44 -0.51 4.44 4.37 2dbfA11 PRO 97 HB2 -0.00 0.04 0.04 -0.04 2.28 2.31 2dbfA11 PRO 97 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.05 2dbfA11 PRO 97 HG2 -0.00 0.07 0.17 -0.04 2.03 2.23 2dbfA11 PRO 97 HG3 -0.00 0.01 0.10 -0.04 2.03 2.10 2dbfA11 PRO 97 HD2 -0.00 0.13 0.21 -0.04 3.68 3.99 2dbfA11 PRO 97 HD3 -0.00 0.01 0.18 -0.04 3.65 3.80 2dbfA11 SER 98 H -0.00 0.24 0.23 -0.55 8.46 8.37 2dbfA11 SER 98 HA -0.00 0.04 0.50 -0.75 4.49 4.28 2dbfA11 SER 98 HB2 -0.00 0.15 -0.29 -0.04 3.95 3.77 2dbfA11 SER 98 HB3 -0.00 -0.15 -0.03 -0.04 3.93 3.70 2dbfA11 SER 99 H -0.00 0.17 -0.02 -0.55 8.46 8.06 2dbfA11 SER 99 HA -0.00 0.10 0.58 -0.75 4.49 4.42 2dbfA11 SER 99 HB2 -0.00 -0.07 -0.07 -0.04 3.95 3.77 2dbfA11 SER 99 HB3 -0.00 0.05 0.14 -0.04 3.93 4.08 2dbfA11 GLY 100 H -0.00 0.13 -0.01 -0.55 8.43 8.00 2dbfA11 GLY 100 HA2 -0.00 0.15 0.38 -0.51 4.01 4.03 2dbfA11 GLY 100 HA3 -0.00 0.06 0.20 -0.51 4.01 3.76