============================================================================= 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 -4.065 -5.471 7.341 -99.200 -91.000 TRP 33 1.040 1.010 -13.773 2.991 -99.200 -91.000 TRP6 33 1.020 3.353 -13.816 3.266 -99.200 -91.000 PHE 49 1.000 7.429 -8.547 5.714 -99.200 -91.000 TYR 63 0.840 4.726 -0.316 0.228 -99.200 -91.000 TYR 82 0.840 -5.490 -8.852 -4.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbfA13 GLY 1 HA2 -0.00 -0.03 0.09 -0.51 4.01 3.56 2dbfA13 GLY 1 HA3 -0.00 -0.01 0.18 -0.51 4.01 3.67 2dbfA13 SER 2 H -0.00 0.12 0.06 -0.55 8.46 8.09 2dbfA13 SER 2 HA -0.00 0.18 0.84 -0.75 4.49 4.75 2dbfA13 SER 2 HB2 0.00 0.04 -0.15 -0.04 3.95 3.79 2dbfA13 SER 2 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 2dbfA13 SER 3 H -0.00 0.18 0.14 -0.55 8.46 8.24 2dbfA13 SER 3 HA -0.00 0.09 0.68 -0.75 4.49 4.50 2dbfA13 SER 3 HB2 -0.00 0.00 -0.00 -0.04 3.95 3.91 2dbfA13 SER 3 HB3 -0.01 0.00 -0.11 -0.04 3.93 3.77 2dbfA13 GLY 4 H -0.01 0.10 0.07 -0.55 8.43 8.05 2dbfA13 GLY 4 HA2 -0.01 0.25 0.96 -0.51 4.01 4.70 2dbfA13 GLY 4 HA3 -0.01 0.02 0.31 -0.51 4.01 3.83 2dbfA13 SER 5 H -0.01 0.05 0.12 -0.55 8.46 8.08 2dbfA13 SER 5 HA -0.01 0.17 0.74 -0.75 4.49 4.63 2dbfA13 SER 5 HB2 -0.01 -0.02 0.22 -0.04 3.95 4.09 2dbfA13 SER 5 HB3 -0.01 0.07 0.05 -0.04 3.93 4.00 2dbfA13 SER 6 H -0.02 0.31 0.16 -0.55 8.46 8.36 2dbfA13 SER 6 HA -0.02 0.09 0.86 -0.75 4.49 4.67 2dbfA13 SER 6 HB2 -0.02 0.07 0.08 -0.04 3.95 4.03 2dbfA13 SER 6 HB3 -0.04 0.02 -0.05 -0.04 3.93 3.82 2dbfA13 GLY 7 H -0.04 0.10 0.04 -0.55 8.43 7.98 2dbfA13 GLY 7 HA2 -0.07 -0.05 -0.07 -0.51 4.01 3.31 2dbfA13 GLY 7 HA3 -0.07 0.21 0.66 -0.51 4.01 4.30 2dbfA13 ASP 8 H -0.04 0.40 0.25 -0.55 8.40 8.46 2dbfA13 ASP 8 HA -0.02 0.22 0.77 -0.75 4.63 4.84 2dbfA13 ASP 8 HB2 -0.01 -0.04 -0.06 -0.04 2.71 2.55 2dbfA13 ASP 8 HB3 -0.01 -0.08 0.26 -0.04 2.70 2.84 2dbfA13 MET 9 H -0.03 0.26 0.09 -0.55 8.47 8.25 2dbfA13 MET 9 HA -0.00 0.12 0.72 -0.75 4.52 4.61 2dbfA13 MET 9 HB2 -0.02 0.05 0.14 -0.04 2.15 2.27 2dbfA13 MET 9 HB3 0.01 0.05 -0.02 -0.04 2.03 2.03 2dbfA13 MET 9 HG2 0.02 -0.08 -0.20 -0.04 2.63 2.33 2dbfA13 MET 9 HG3 -0.03 0.10 -0.15 -0.04 2.56 2.45 2dbfA13 MET 9 HE3 0.09 -0.01 -0.14 -0.04 2.10 2.01 2dbfA13 LYS 10 H -0.01 0.06 -0.02 -0.55 8.42 7.90 2dbfA13 LYS 10 HA -0.00 0.12 0.34 -0.75 4.32 4.02 2dbfA13 LYS 10 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.82 2dbfA13 LYS 10 HB3 -0.01 0.06 -0.05 -0.04 1.79 1.75 2dbfA13 LYS 10 HG2 -0.00 0.03 0.02 -0.04 1.46 1.47 2dbfA13 LYS 10 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.40 2dbfA13 LYS 10 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2dbfA13 LYS 10 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.65 2dbfA13 LYS 10 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.96 2dbfA13 LYS 10 HE3 -0.02 -0.15 -0.00 -0.04 2.99 2.77 2dbfA13 GLN 11 H -0.01 -0.02 -0.58 -0.55 8.47 7.31 2dbfA13 GLN 11 HA -0.01 0.09 0.39 -0.75 4.36 4.09 2dbfA13 GLN 11 HB2 -0.01 0.02 0.01 -0.04 2.15 2.13 2dbfA13 GLN 11 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 2dbfA13 GLN 11 HG2 -0.01 -0.01 -0.00 -0.04 2.40 2.34 2dbfA13 GLN 11 HG3 -0.01 -0.02 -0.07 -0.04 2.39 2.26 2dbfA13 GLN 11 HE21 -0.01 0.03 -0.21 -0.04 6.97 6.75 2dbfA13 GLN 11 HE22 -0.00 -0.04 -0.03 -0.04 7.69 7.58 2dbfA13 LEU 12 H -0.01 0.12 -0.38 -0.55 8.37 7.56 2dbfA13 LEU 12 HA -0.01 -0.01 0.46 -0.75 4.35 4.04 2dbfA13 LEU 12 HB2 -0.01 0.18 0.20 -0.04 1.64 1.97 2dbfA13 LEU 12 HB3 -0.02 -0.01 -0.04 -0.04 1.64 1.53 2dbfA13 LEU 12 HG -0.01 0.00 0.07 -0.04 1.64 1.66 2dbfA13 LEU 12 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.85 2dbfA13 LEU 12 HD23 -0.02 -0.01 0.09 -0.04 0.89 0.91 2dbfA13 ALA 13 H -0.02 0.08 0.20 -0.55 8.40 8.12 2dbfA13 ALA 13 HA -0.01 0.23 0.58 -0.75 4.34 4.38 2dbfA13 ALA 13 HB3 -0.01 -0.00 0.13 -0.04 1.41 1.48 2dbfA13 GLU 14 H -0.00 0.24 0.18 -0.55 8.60 8.48 2dbfA13 GLU 14 HA 0.00 0.12 0.39 -0.75 4.29 4.06 2dbfA13 GLU 14 HB2 0.01 0.07 0.17 -0.04 2.09 2.30 2dbfA13 GLU 14 HB3 0.01 0.01 0.02 -0.04 1.99 2.00 2dbfA13 GLU 14 HG2 0.05 -0.05 0.06 -0.04 2.34 2.37 2dbfA13 GLU 14 HG3 0.03 0.06 0.03 -0.04 2.34 2.42 2dbfA13 ASP 15 H -0.01 0.12 -0.15 -0.55 8.40 7.81 2dbfA13 ASP 15 HA -0.01 0.09 0.36 -0.75 4.63 4.32 2dbfA13 ASP 15 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.69 2dbfA13 ASP 15 HB3 -0.02 0.08 -0.06 -0.04 2.70 2.66 2dbfA13 VAL 16 H -0.04 0.15 -0.53 -0.55 8.24 7.28 2dbfA13 VAL 16 HA -0.06 0.11 0.41 -0.75 4.13 3.84 2dbfA13 VAL 16 HB -0.05 0.12 0.09 -0.04 2.12 2.24 2dbfA13 VAL 16 HG13 -0.06 0.07 -0.19 -0.04 0.97 0.75 2dbfA13 VAL 16 HG23 -0.03 -0.02 0.08 -0.04 0.95 0.94 2dbfA13 LYS 17 H -0.09 0.39 -0.08 -0.55 8.42 8.09 2dbfA13 LYS 17 HA -0.28 0.04 0.43 -0.75 4.32 3.75 2dbfA13 LYS 17 HB2 -0.10 0.09 0.06 -0.04 1.87 1.89 2dbfA13 LYS 17 HB3 -0.28 -0.03 0.01 -0.04 1.79 1.45 2dbfA13 LYS 17 HG2 -0.04 -0.00 -0.03 -0.04 1.46 1.35 2dbfA13 LYS 17 HG3 -0.09 -0.06 -0.05 -0.04 1.46 1.22 2dbfA13 LYS 17 HD2 -0.04 0.08 -0.14 -0.04 1.69 1.55 2dbfA13 LYS 17 HD3 -0.02 -0.03 -0.12 -0.04 1.68 1.47 2dbfA13 LYS 17 HE2 0.01 -0.06 -0.09 -0.04 2.99 2.81 2dbfA13 LYS 17 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.83 2dbfA13 LEU 18 H -0.13 0.50 -0.31 -0.55 8.37 7.89 2dbfA13 LEU 18 HA 0.03 0.02 0.36 -0.75 4.35 4.00 2dbfA13 LEU 18 HB2 -0.02 0.08 0.14 -0.04 1.64 1.80 2dbfA13 LEU 18 HB3 0.03 -0.01 -0.05 -0.04 1.64 1.57 2dbfA13 LEU 18 HG 0.08 0.10 -0.02 -0.04 1.64 1.76 2dbfA13 LEU 18 HD13 0.03 -0.04 -0.16 -0.04 0.93 0.72 2dbfA13 LEU 18 HD23 0.17 -0.01 -0.00 -0.04 0.89 1.01 2dbfA13 GLN 19 H -0.12 0.41 -0.31 -0.55 8.47 7.90 2dbfA13 GLN 19 HA -0.04 0.06 0.45 -0.75 4.36 4.08 2dbfA13 GLN 19 HB2 -0.09 0.13 0.09 -0.04 2.15 2.24 2dbfA13 GLN 19 HB3 -0.04 -0.05 0.05 -0.04 2.02 1.93 2dbfA13 GLN 19 HG2 -0.02 -0.05 0.03 -0.04 2.40 2.31 2dbfA13 GLN 19 HG3 -0.05 0.25 0.14 -0.04 2.39 2.70 2dbfA13 GLN 19 HE21 -0.03 0.21 -0.10 -0.04 6.97 7.01 2dbfA13 GLN 19 HE22 -0.03 -0.03 -0.06 -0.04 7.69 7.53 2dbfA13 LEU 20 H -0.27 0.31 -0.35 -0.55 8.37 7.51 2dbfA13 LEU 20 HA -0.18 -0.01 0.40 -0.75 4.35 3.81 2dbfA13 LEU 20 HB2 -0.44 0.25 0.19 -0.04 1.64 1.60 2dbfA13 LEU 20 HB3 -0.24 -0.05 -0.03 -0.04 1.64 1.29 2dbfA13 LEU 20 HG -0.18 0.08 0.05 -0.04 1.64 1.54 2dbfA13 LEU 20 HD13 -0.16 -0.00 -0.07 -0.04 0.93 0.66 2dbfA13 LEU 20 HD23 -0.22 -0.02 0.01 -0.04 0.89 0.62 2dbfA13 TYR 21 H -0.46 0.45 -0.34 -0.55 8.29 7.40 2dbfA13 TYR 21 HA -0.02 -0.03 0.32 -0.75 4.56 4.07 2dbfA13 TYR 21 HB2 -0.02 0.21 0.05 -0.04 3.06 3.25 2dbfA13 TYR 21 HB3 -0.04 -0.09 -0.00 -0.04 2.98 2.82 2dbfA13 TYR 21 HD2 -0.04 -0.01 -0.10 -0.04 7.15 6.95 2dbfA13 TYR 21 HE2 -0.04 -0.01 -0.07 -0.04 6.85 6.68 2dbfA13 LYS 22 H 0.04 0.31 -0.46 -0.55 8.42 7.75 2dbfA13 LYS 22 HA 0.08 0.08 0.52 -0.75 4.32 4.25 2dbfA13 LYS 22 HB2 0.03 0.14 0.17 -0.04 1.87 2.16 2dbfA13 LYS 22 HB3 0.04 -0.01 -0.02 -0.04 1.79 1.75 2dbfA13 LYS 22 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 2dbfA13 LYS 22 HG3 0.06 -0.01 0.01 -0.04 1.46 1.47 2dbfA13 LYS 22 HD2 0.07 -0.00 -0.02 -0.04 1.69 1.70 2dbfA13 LYS 22 HD3 0.03 0.02 0.03 -0.04 1.68 1.73 2dbfA13 LYS 22 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.96 2dbfA13 LYS 22 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.93 2dbfA13 LEU 23 H 0.01 0.31 -0.17 -0.55 8.37 7.97 2dbfA13 LEU 23 HA 0.11 0.08 0.51 -0.75 4.35 4.30 2dbfA13 LEU 23 HB2 -0.15 0.07 0.19 -0.04 1.64 1.71 2dbfA13 LEU 23 HB3 0.01 -0.05 0.02 -0.04 1.64 1.58 2dbfA13 LEU 23 HG -0.02 0.15 0.01 -0.04 1.64 1.75 2dbfA13 LEU 23 HD13 -0.14 -0.05 -0.11 -0.04 0.93 0.59 2dbfA13 LEU 23 HD23 0.09 -0.04 -0.01 -0.04 0.89 0.90 2dbfA13 LEU 24 H 0.05 0.58 0.00 -0.55 8.37 8.46 2dbfA13 LEU 24 HA 0.23 0.13 0.20 -0.75 4.35 4.15 2dbfA13 LEU 24 HB2 0.20 0.03 0.00 -0.04 1.64 1.83 2dbfA13 LEU 24 HB3 0.29 -0.17 -0.06 -0.04 1.64 1.66 2dbfA13 LEU 24 HG -0.03 0.23 0.06 -0.04 1.64 1.85 2dbfA13 LEU 24 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 2dbfA13 LEU 24 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.66 2dbfA13 GLU 25 H 0.15 0.19 -0.58 -0.55 8.60 7.82 2dbfA13 GLU 25 HA 0.24 -0.08 0.36 -0.75 4.29 4.05 2dbfA13 GLU 25 HB2 0.10 0.19 0.23 -0.04 2.09 2.57 2dbfA13 GLU 25 HB3 0.09 0.02 -0.03 -0.04 1.99 2.03 2dbfA13 GLU 25 HG2 0.09 -0.02 0.10 -0.04 2.34 2.47 2dbfA13 GLU 25 HG3 0.07 -0.09 0.09 -0.04 2.34 2.36 2dbfA13 ILE 26 H 0.14 0.26 -0.62 -0.55 8.25 7.48 2dbfA13 ILE 26 HA 0.07 0.00 0.41 -0.75 4.18 3.90 2dbfA13 ILE 26 HB 0.09 0.27 0.23 -0.04 1.89 2.44 2dbfA13 ILE 26 HG12 0.06 -0.09 0.07 -0.04 1.49 1.49 2dbfA13 ILE 26 HG13 0.10 0.11 0.17 -0.04 1.21 1.55 2dbfA13 ILE 26 HG23 0.02 -0.04 -0.10 -0.04 0.93 0.78 2dbfA13 ILE 26 HD13 0.11 -0.04 0.13 -0.04 0.88 1.04 2dbfA13 PRO 27 HA 0.02 0.07 0.46 -0.51 4.44 4.48 2dbfA13 PRO 27 HB2 0.01 -0.03 0.26 -0.04 2.28 2.48 2dbfA13 PRO 27 HB3 0.05 0.04 0.17 -0.04 2.02 2.23 2dbfA13 PRO 27 HG2 0.02 -0.01 0.09 -0.04 2.03 2.08 2dbfA13 PRO 27 HG3 0.03 0.02 0.12 -0.04 2.03 2.16 2dbfA13 PRO 27 HD2 0.04 0.03 0.15 -0.04 3.68 3.86 2dbfA13 PRO 27 HD3 0.06 0.21 0.26 -0.04 3.65 4.14 2dbfA13 ASP 28 H -0.01 0.75 -0.33 -0.55 8.40 8.27 2dbfA13 ASP 28 HA -0.04 0.24 0.89 -0.75 4.63 4.97 2dbfA13 ASP 28 HB2 -0.03 0.11 -0.17 -0.04 2.71 2.57 2dbfA13 ASP 28 HB3 -0.07 -0.15 -0.17 -0.04 2.70 2.27 2dbfA13 PRO 29 HA -0.08 0.06 0.42 -0.51 4.44 4.33 2dbfA13 PRO 29 HB2 -0.06 0.08 -0.01 -0.04 2.28 2.26 2dbfA13 PRO 29 HB3 -0.06 0.04 0.11 -0.04 2.02 2.07 2dbfA13 PRO 29 HG2 -0.05 0.01 0.11 -0.04 2.03 2.06 2dbfA13 PRO 29 HG3 -0.04 0.08 0.09 -0.04 2.03 2.12 2dbfA13 PRO 29 HD2 -0.05 0.11 0.21 -0.04 3.68 3.91 2dbfA13 PRO 29 HD3 -0.04 0.20 0.17 -0.04 3.65 3.94 2dbfA13 ASP 30 H -0.08 0.15 -0.15 -0.55 8.40 7.76 2dbfA13 ASP 30 HA -0.09 0.19 0.76 -0.75 4.63 4.74 2dbfA13 ASP 30 HB2 -0.11 -0.07 0.08 -0.04 2.71 2.57 2dbfA13 ASP 30 HB3 -0.13 0.31 0.23 -0.04 2.70 3.07 2dbfA13 LYS 31 H -0.09 0.25 -0.78 -0.55 8.42 7.25 2dbfA13 LYS 31 HA -0.27 0.03 0.31 -0.75 4.32 3.64 2dbfA13 LYS 31 HB2 -0.14 -0.12 -0.25 -0.04 1.87 1.31 2dbfA13 LYS 31 HB3 -0.03 0.08 0.18 -0.04 1.79 1.99 2dbfA13 LYS 31 HG2 -1.64 -0.05 0.13 -0.04 1.46 -0.15 2dbfA13 LYS 31 HG3 -0.45 0.12 -0.21 -0.04 1.46 0.89 2dbfA13 LYS 31 HD2 -0.10 -0.01 -0.01 -0.04 1.69 1.52 2dbfA13 LYS 31 HD3 -0.02 -0.05 0.04 -0.04 1.68 1.61 2dbfA13 LYS 31 HE2 -0.16 -0.22 0.07 -0.04 2.99 2.64 2dbfA13 LYS 31 HE3 -0.27 0.15 -0.01 -0.04 2.99 2.82 2dbfA13 ASN 32 H -0.01 0.06 0.07 -0.55 8.53 8.10 2dbfA13 ASN 32 HA 0.03 0.65 1.13 -0.75 4.76 5.81 2dbfA13 ASN 32 HB2 -0.14 0.16 0.22 -0.04 2.88 3.07 2dbfA13 ASN 32 HB3 -0.36 -0.38 0.08 -0.04 2.79 2.08 2dbfA13 ASN 32 HD21 -0.14 -0.22 0.22 -0.04 7.03 6.85 2dbfA13 ASN 32 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.66 2dbfA13 TRP 33 H 0.01 0.48 0.21 -0.55 7.97 8.13 2dbfA13 TRP 33 HA 0.02 0.07 0.42 -0.75 4.62 4.37 2dbfA13 TRP 33 HB2 -0.01 -0.02 -0.09 -0.04 3.23 3.08 2dbfA13 TRP 33 HB3 0.03 0.05 -0.02 -0.04 3.23 3.25 2dbfA13 TRP 33 HD1 0.03 0.22 -0.02 -0.04 7.22 7.42 2dbfA13 TRP 33 HE1 0.03 0.11 0.02 -0.04 10.20 10.32 2dbfA13 TRP 33 HE3 0.04 -0.05 -0.57 -0.04 7.59 6.97 2dbfA13 TRP 33 HZ2 0.05 0.09 0.00 -0.04 7.44 7.54 2dbfA13 TRP 33 HZ3 0.20 0.00 -0.02 -0.04 7.13 7.27 2dbfA13 TRP 33 HH2 0.09 0.09 0.01 -0.04 7.19 7.33 2dbfA13 ALA 34 H -1.25 0.17 -0.14 -0.55 8.40 6.64 2dbfA13 ALA 34 HA -0.32 0.10 0.43 -0.75 4.34 3.79 2dbfA13 ALA 34 HB3 -1.06 0.04 0.04 -0.04 1.41 0.40 2dbfA13 THR 35 H -0.25 0.12 -0.30 -0.55 8.28 7.31 2dbfA13 THR 35 HA -0.08 0.08 0.45 -0.75 4.39 4.08 2dbfA13 THR 35 HB -0.04 0.04 0.06 -0.04 4.32 4.34 2dbfA13 THR 35 HG23 -0.05 0.08 0.09 -0.04 1.22 1.30 2dbfA13 LEU 36 H 0.00 0.35 -0.32 -0.55 8.37 7.86 2dbfA13 LEU 36 HA 0.01 0.10 0.37 -0.75 4.35 4.08 2dbfA13 LEU 36 HB2 0.07 0.10 0.03 -0.04 1.64 1.80 2dbfA13 LEU 36 HB3 0.05 0.10 0.03 -0.04 1.64 1.78 2dbfA13 LEU 36 HG -0.09 -0.06 -0.12 -0.04 1.64 1.34 2dbfA13 LEU 36 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 2dbfA13 LEU 36 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.70 2dbfA13 ALA 37 H 0.05 0.37 -0.41 -0.55 8.40 7.86 2dbfA13 ALA 37 HA 0.00 0.03 0.31 -0.75 4.34 3.93 2dbfA13 ALA 37 HB3 0.19 0.08 -0.08 -0.04 1.41 1.57 2dbfA13 GLN 38 H 0.01 0.40 -0.30 -0.55 8.47 8.04 2dbfA13 GLN 38 HA 0.03 -0.13 0.45 -0.75 4.36 3.96 2dbfA13 GLN 38 HB2 -0.01 0.18 0.06 -0.04 2.15 2.35 2dbfA13 GLN 38 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 2dbfA13 GLN 38 HG2 0.01 -0.08 0.05 -0.04 2.40 2.34 2dbfA13 GLN 38 HG3 0.00 0.09 0.11 -0.04 2.39 2.56 2dbfA13 GLN 38 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.88 2dbfA13 GLN 38 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.61 2dbfA13 LYS 39 H -0.01 0.22 -0.41 -0.55 8.42 7.68 2dbfA13 LYS 39 HA 0.01 0.10 0.51 -0.75 4.32 4.18 2dbfA13 LYS 39 HB2 -0.00 0.02 0.15 -0.04 1.87 1.99 2dbfA13 LYS 39 HB3 -0.00 -0.08 0.00 -0.04 1.79 1.67 2dbfA13 LYS 39 HG2 0.01 0.07 0.02 -0.04 1.46 1.52 2dbfA13 LYS 39 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 2dbfA13 LYS 39 HD2 -0.01 -0.07 -0.03 -0.04 1.69 1.54 2dbfA13 LYS 39 HD3 0.00 -0.01 -0.09 -0.04 1.68 1.54 2dbfA13 LYS 39 HE2 -0.00 0.04 -0.16 -0.04 2.99 2.82 2dbfA13 LYS 39 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.85 2dbfA13 LEU 40 H -0.05 0.55 -0.08 -0.55 8.37 8.24 2dbfA13 LEU 40 HA -0.06 0.06 0.50 -0.75 4.35 4.09 2dbfA13 LEU 40 HB2 -0.26 -0.07 0.10 -0.04 1.64 1.37 2dbfA13 LEU 40 HB3 -0.84 -0.02 -0.08 -0.04 1.64 0.66 2dbfA13 LEU 40 HG -0.18 0.15 -0.00 -0.04 1.64 1.57 2dbfA13 LEU 40 HD13 -0.50 -0.04 -0.13 -0.04 0.93 0.22 2dbfA13 LEU 40 HD23 -0.22 -0.01 -0.11 -0.04 0.89 0.52 2dbfA13 GLY 41 H 0.00 0.40 0.08 -0.55 8.43 8.37 2dbfA13 GLY 41 HA2 0.07 0.02 0.23 -0.51 4.01 3.82 2dbfA13 GLY 41 HA3 0.12 0.22 0.84 -0.51 4.01 4.69 2dbfA13 LEU 42 H 0.08 0.77 0.24 -0.55 8.37 8.91 2dbfA13 LEU 42 HA 0.17 0.16 0.64 -0.75 4.35 4.56 2dbfA13 LEU 42 HB2 0.19 -0.03 0.02 -0.04 1.64 1.77 2dbfA13 LEU 42 HB3 0.43 -0.03 0.10 -0.04 1.64 2.10 2dbfA13 LEU 42 HG 0.15 -0.07 -0.73 -0.04 1.64 0.95 2dbfA13 LEU 42 HD13 0.12 -0.02 -0.11 -0.04 0.93 0.88 2dbfA13 LEU 42 HD23 0.23 0.03 -0.02 -0.04 0.89 1.09 2dbfA13 GLY 43 H 0.09 0.25 -0.04 -0.55 8.43 8.18 2dbfA13 GLY 43 HA2 0.12 0.11 0.35 -0.51 4.01 4.09 2dbfA13 GLY 43 HA3 0.06 0.12 0.22 -0.51 4.01 3.90 2dbfA13 ILE 44 H 0.07 0.11 -0.21 -0.55 8.25 7.67 2dbfA13 ILE 44 HA 0.02 0.13 0.42 -0.75 4.18 4.00 2dbfA13 ILE 44 HB 0.03 0.03 0.05 -0.04 1.89 1.96 2dbfA13 ILE 44 HG12 0.01 0.03 -0.06 -0.04 1.49 1.43 2dbfA13 ILE 44 HG13 0.00 -0.02 0.06 -0.04 1.21 1.21 2dbfA13 ILE 44 HG23 0.04 -0.03 -0.09 -0.04 0.93 0.81 2dbfA13 ILE 44 HD13 0.01 0.01 0.02 -0.04 0.88 0.87 2dbfA13 LEU 45 H 0.07 0.15 -0.52 -0.55 8.37 7.52 2dbfA13 LEU 45 HA -0.14 0.16 0.74 -0.75 4.35 4.36 2dbfA13 LEU 45 HB2 -0.09 0.10 0.06 -0.04 1.64 1.67 2dbfA13 LEU 45 HB3 -0.45 -0.04 0.15 -0.04 1.64 1.26 2dbfA13 LEU 45 HG 0.01 -0.10 -0.15 -0.04 1.64 1.36 2dbfA13 LEU 45 HD13 0.08 0.02 -0.01 -0.04 0.93 0.98 2dbfA13 LEU 45 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.75 2dbfA13 ASN 46 H 0.04 0.40 -0.68 -0.55 8.53 7.74 2dbfA13 ASN 46 HA 0.44 0.09 0.44 -0.75 4.76 4.98 2dbfA13 ASN 46 HB2 0.10 0.30 0.16 -0.04 2.88 3.40 2dbfA13 ASN 46 HB3 0.16 -0.02 -0.03 -0.04 2.79 2.85 2dbfA13 ASN 46 HD21 -0.03 -0.00 0.03 -0.04 7.03 6.99 2dbfA13 ASN 46 HD22 -0.05 0.11 0.12 -0.04 7.74 7.88 2dbfA13 ASN 47 H -0.02 0.20 -0.19 -0.55 8.53 7.98 2dbfA13 ASN 47 HA 0.07 0.12 0.46 -0.75 4.76 4.66 2dbfA13 ASN 47 HB2 0.00 0.04 0.09 -0.04 2.88 2.97 2dbfA13 ASN 47 HB3 -0.04 0.03 -0.02 -0.04 2.79 2.72 2dbfA13 ASN 47 HD21 0.04 -0.02 0.00 -0.04 7.03 7.01 2dbfA13 ASN 47 HD22 0.03 0.03 -0.00 -0.04 7.74 7.75 2dbfA13 ALA 48 H -0.23 0.09 -0.35 -0.55 8.40 7.36 2dbfA13 ALA 48 HA -0.13 0.09 0.36 -0.75 4.34 3.90 2dbfA13 ALA 48 HB3 -0.41 0.02 0.04 -0.04 1.41 1.02 2dbfA13 PHE 49 H -0.47 0.28 -0.32 -0.55 8.34 7.28 2dbfA13 PHE 49 HA -0.12 0.06 0.48 -0.75 4.62 4.28 2dbfA13 PHE 49 HB2 -0.09 0.08 0.04 -0.04 3.15 3.14 2dbfA13 PHE 49 HB3 -0.30 -0.05 0.10 -0.04 3.06 2.76 2dbfA13 PHE 49 HD2 0.08 -0.05 -0.09 -0.04 7.28 7.18 2dbfA13 PHE 49 HE2 0.06 0.04 -0.11 -0.04 7.38 7.33 2dbfA13 PHE 49 HZ 0.06 -0.03 -0.04 -0.04 7.32 7.27 2dbfA13 ARG 50 H 0.13 0.34 -0.19 -0.55 8.46 8.18 2dbfA13 ARG 50 HA 0.02 0.01 0.38 -0.75 4.34 4.00 2dbfA13 ARG 50 HB2 0.33 0.17 0.20 -0.04 1.90 2.56 2dbfA13 ARG 50 HB3 0.13 0.04 0.05 -0.04 1.80 1.97 2dbfA13 ARG 50 HG2 0.20 0.03 -0.01 -0.04 1.67 1.84 2dbfA13 ARG 50 HG3 0.55 -0.04 0.07 -0.04 1.67 2.20 2dbfA13 ARG 50 HD2 0.29 -0.03 -0.03 -0.04 3.22 3.41 2dbfA13 ARG 50 HD3 0.15 -0.02 -0.02 -0.04 3.22 3.29 2dbfA13 LEU 51 H 0.01 0.36 -0.32 -0.55 8.37 7.87 2dbfA13 LEU 51 HA 0.01 0.01 0.38 -0.75 4.35 4.00 2dbfA13 LEU 51 HB2 -0.02 0.10 0.05 -0.04 1.64 1.72 2dbfA13 LEU 51 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.53 2dbfA13 LEU 51 HG 0.01 0.03 0.04 -0.04 1.64 1.68 2dbfA13 LEU 51 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.77 2dbfA13 LEU 51 HD23 0.00 -0.02 0.00 -0.04 0.89 0.84 2dbfA13 SER 52 H -0.03 0.11 -0.56 -0.55 8.46 7.43 2dbfA13 SER 52 HA -0.04 0.04 0.44 -0.75 4.49 4.17 2dbfA13 SER 52 HB2 -0.07 0.06 -0.07 -0.04 3.95 3.83 2dbfA13 SER 52 HB3 -0.05 -0.11 0.02 -0.04 3.93 3.74 2dbfA13 PRO 53 HA -0.06 0.11 0.38 -0.51 4.44 4.37 2dbfA13 PRO 53 HB2 -0.08 -0.11 0.13 -0.04 2.28 2.17 2dbfA13 PRO 53 HB3 -0.05 0.04 0.10 -0.04 2.02 2.06 2dbfA13 PRO 53 HG2 -0.05 0.00 0.09 -0.04 2.03 2.03 2dbfA13 PRO 53 HG3 -0.04 0.08 0.11 -0.04 2.03 2.14 2dbfA13 PRO 53 HD2 -0.06 0.02 0.16 -0.04 3.68 3.76 2dbfA13 PRO 53 HD3 -0.04 0.18 0.21 -0.04 3.65 3.95 2dbfA13 ALA 54 H -0.14 0.09 -0.10 -0.55 8.40 7.70 2dbfA13 ALA 54 HA -0.22 0.33 0.95 -0.75 4.34 4.65 2dbfA13 ALA 54 HB3 -0.20 -0.02 0.10 -0.04 1.41 1.25 2dbfA13 PRO 55 HA -0.40 0.10 0.29 -0.51 4.44 3.92 2dbfA13 PRO 55 HB2 -3.05 -0.08 -0.12 -0.04 2.28 -1.01 2dbfA13 PRO 55 HB3 -1.56 -0.07 -0.28 -0.04 2.02 0.08 2dbfA13 PRO 55 HG2 -0.90 -0.02 0.01 -0.04 2.03 1.08 2dbfA13 PRO 55 HG3 -0.50 0.44 -0.05 -0.04 2.03 1.88 2dbfA13 PRO 55 HD2 -0.52 0.00 0.19 -0.04 3.68 3.31 2dbfA13 PRO 55 HD3 -0.29 0.60 -0.26 -0.04 3.65 3.65 2dbfA13 SER 56 H -0.53 0.20 -0.41 -0.55 8.46 7.17 2dbfA13 SER 56 HA -0.08 0.08 0.40 -0.75 4.49 4.14 2dbfA13 SER 56 HB2 0.17 0.01 -0.06 -0.04 3.95 4.03 2dbfA13 SER 56 HB3 0.12 0.00 0.01 -0.04 3.93 4.01 2dbfA13 LYS 57 H -0.32 0.27 -0.22 -0.55 8.42 7.60 2dbfA13 LYS 57 HA -0.70 0.08 0.47 -0.75 4.32 3.41 2dbfA13 LYS 57 HB2 -0.47 -0.02 0.13 -0.04 1.87 1.47 2dbfA13 LYS 57 HB3 -0.30 0.06 0.03 -0.04 1.79 1.54 2dbfA13 LYS 57 HG2 -0.36 -0.00 -0.03 -0.04 1.46 1.03 2dbfA13 LYS 57 HG3 -1.24 -0.01 0.03 -0.04 1.46 0.20 2dbfA13 LYS 57 HD2 -0.27 0.01 0.01 -0.04 1.69 1.39 2dbfA13 LYS 57 HD3 -0.22 0.01 -0.02 -0.04 1.68 1.41 2dbfA13 LYS 57 HE2 -0.17 0.02 -0.01 -0.04 2.99 2.79 2dbfA13 LYS 57 HE3 -0.37 -0.01 -0.01 -0.04 2.99 2.56 2dbfA13 THR 58 H -0.24 0.46 -0.13 -0.55 8.28 7.82 2dbfA13 THR 58 HA -0.09 0.06 0.40 -0.75 4.39 4.02 2dbfA13 THR 58 HB -0.03 0.06 -0.03 -0.04 4.32 4.29 2dbfA13 THR 58 HG23 0.16 -0.00 -0.02 -0.04 1.22 1.31 2dbfA13 LEU 59 H -0.36 0.37 -0.41 -0.55 8.37 7.43 2dbfA13 LEU 59 HA -0.82 0.05 0.38 -0.75 4.35 3.20 2dbfA13 LEU 59 HB2 -0.39 0.22 0.13 -0.04 1.64 1.55 2dbfA13 LEU 59 HB3 -0.15 0.07 0.06 -0.04 1.64 1.58 2dbfA13 LEU 59 HG -0.21 -0.06 -0.12 -0.04 1.64 1.21 2dbfA13 LEU 59 HD13 -0.45 -0.01 -0.03 -0.04 0.93 0.40 2dbfA13 LEU 59 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 2dbfA13 MET 60 H -0.03 0.40 -0.22 -0.55 8.47 8.08 2dbfA13 MET 60 HA 0.09 0.02 0.35 -0.75 4.52 4.22 2dbfA13 MET 60 HB2 0.24 0.15 0.10 -0.04 2.15 2.60 2dbfA13 MET 60 HB3 0.14 -0.02 -0.04 -0.04 2.03 2.07 2dbfA13 MET 60 HG2 0.13 0.07 0.02 -0.04 2.63 2.81 2dbfA13 MET 60 HG3 0.08 0.00 -0.00 -0.04 2.56 2.60 2dbfA13 MET 60 HE3 -0.06 -0.00 -0.08 -0.04 2.10 1.91 2dbfA13 ASP 61 H -0.02 0.29 -0.49 -0.55 8.40 7.62 2dbfA13 ASP 61 HA 0.03 0.05 0.47 -0.75 4.63 4.42 2dbfA13 ASP 61 HB2 -0.02 0.08 0.15 -0.04 2.71 2.88 2dbfA13 ASP 61 HB3 0.01 -0.00 -0.04 -0.04 2.70 2.63 2dbfA13 ASN 62 H -0.00 0.44 -0.20 -0.55 8.53 8.22 2dbfA13 ASN 62 HA 0.09 0.08 0.58 -0.75 4.76 4.75 2dbfA13 ASN 62 HB2 0.05 0.10 0.17 -0.04 2.88 3.15 2dbfA13 ASN 62 HB3 0.23 -0.02 -0.05 -0.04 2.79 2.91 2dbfA13 ASN 62 HD21 0.13 0.44 0.07 -0.04 7.03 7.63 2dbfA13 ASN 62 HD22 0.24 -0.05 -0.05 -0.04 7.74 7.83 2dbfA13 TYR 63 H 0.13 0.75 -0.01 -0.55 8.29 8.61 2dbfA13 TYR 63 HA 0.02 0.10 0.24 -0.75 4.56 4.17 2dbfA13 TYR 63 HB2 -0.02 0.10 0.01 -0.04 3.06 3.11 2dbfA13 TYR 63 HB3 -0.01 -0.00 -0.05 -0.04 2.98 2.88 2dbfA13 TYR 63 HD2 0.01 0.01 -0.14 -0.04 7.15 6.99 2dbfA13 TYR 63 HE2 0.01 0.10 -0.11 -0.04 6.85 6.81 2dbfA13 GLU 64 H 0.07 0.29 -0.61 -0.55 8.60 7.81 2dbfA13 GLU 64 HA -0.08 -0.08 0.46 -0.75 4.29 3.84 2dbfA13 GLU 64 HB2 0.03 0.16 0.11 -0.04 2.09 2.35 2dbfA13 GLU 64 HB3 0.01 0.11 0.07 -0.04 1.99 2.15 2dbfA13 GLU 64 HG2 -0.01 0.04 -0.12 -0.04 2.34 2.21 2dbfA13 GLU 64 HG3 -0.02 -0.13 0.05 -0.04 2.34 2.20 2dbfA13 VAL 65 H 0.02 0.32 -0.17 -0.55 8.24 7.86 2dbfA13 VAL 65 HA -0.01 0.03 0.43 -0.75 4.13 3.83 2dbfA13 VAL 65 HB 0.03 0.09 0.08 -0.04 2.12 2.28 2dbfA13 VAL 65 HG13 0.01 -0.02 0.05 -0.04 0.97 0.97 2dbfA13 VAL 65 HG23 0.02 0.05 0.12 -0.04 0.95 1.10 2dbfA13 SER 66 H -0.01 0.31 -0.63 -0.55 8.46 7.58 2dbfA13 SER 66 HA -0.01 0.12 0.68 -0.75 4.49 4.52 2dbfA13 SER 66 HB2 0.05 -0.05 -0.00 -0.04 3.95 3.92 2dbfA13 SER 66 HB3 0.04 0.02 0.02 -0.04 3.93 3.96 2dbfA13 GLY 67 H -0.07 0.28 -0.71 -0.55 8.43 7.38 2dbfA13 GLY 67 HA2 -0.10 0.13 0.18 -0.51 4.01 3.71 2dbfA13 GLY 67 HA3 -0.10 -0.02 0.31 -0.51 4.01 3.69 2dbfA13 GLY 68 H -0.20 0.25 0.16 -0.55 8.43 8.09 2dbfA13 GLY 68 HA2 -1.11 0.13 0.52 -0.51 4.01 3.04 2dbfA13 GLY 68 HA3 -0.38 -0.06 0.12 -0.51 4.01 3.18 2dbfA13 THR 69 H -0.26 0.35 0.24 -0.55 8.28 8.06 2dbfA13 THR 69 HA -0.04 -0.11 0.91 -0.75 4.39 4.40 2dbfA13 THR 69 HB 0.01 -0.16 0.06 -0.04 4.32 4.19 2dbfA13 THR 69 HG23 -0.01 -0.00 0.08 -0.04 1.22 1.24 2dbfA13 VAL 70 H 0.01 0.20 0.15 -0.55 8.24 8.05 2dbfA13 VAL 70 HA 0.05 0.14 0.49 -0.75 4.13 4.05 2dbfA13 VAL 70 HB 0.01 0.02 0.07 -0.04 2.12 2.18 2dbfA13 VAL 70 HG13 0.01 0.01 0.02 -0.04 0.97 0.96 2dbfA13 VAL 70 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 2dbfA13 ARG 71 H 0.02 0.07 -0.06 -0.55 8.46 7.93 2dbfA13 ARG 71 HA 0.02 0.14 0.39 -0.75 4.34 4.14 2dbfA13 ARG 71 HB2 0.02 -0.06 0.10 -0.04 1.90 1.92 2dbfA13 ARG 71 HB3 0.02 0.10 -0.06 -0.04 1.80 1.82 2dbfA13 ARG 71 HG2 0.01 0.05 0.03 -0.04 1.67 1.73 2dbfA13 ARG 71 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 2dbfA13 ARG 71 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 2dbfA13 ARG 71 HD3 0.01 0.01 0.00 -0.04 3.22 3.21 2dbfA13 GLU 72 H 0.06 0.05 -0.31 -0.55 8.60 7.86 2dbfA13 GLU 72 HA 0.06 0.14 0.48 -0.75 4.29 4.22 2dbfA13 GLU 72 HB2 0.22 0.05 0.08 -0.04 2.09 2.40 2dbfA13 GLU 72 HB3 0.15 0.15 0.10 -0.04 1.99 2.35 2dbfA13 GLU 72 HG2 0.06 -0.18 0.04 -0.04 2.34 2.22 2dbfA13 GLU 72 HG3 0.09 0.13 0.08 -0.04 2.34 2.60 2dbfA13 LEU 73 H 0.10 0.17 -0.37 -0.55 8.37 7.72 2dbfA13 LEU 73 HA 0.00 0.08 0.44 -0.75 4.35 4.11 2dbfA13 LEU 73 HB2 0.13 0.12 0.11 -0.04 1.64 1.95 2dbfA13 LEU 73 HB3 0.03 0.07 0.10 -0.04 1.64 1.80 2dbfA13 LEU 73 HG -0.04 -0.04 -0.08 -0.04 1.64 1.44 2dbfA13 LEU 73 HD13 -0.05 0.00 -0.06 -0.04 0.93 0.79 2dbfA13 LEU 73 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 2dbfA13 VAL 74 H 0.02 0.62 -0.06 -0.55 8.24 8.27 2dbfA13 VAL 74 HA 0.00 0.01 0.38 -0.75 4.13 3.77 2dbfA13 VAL 74 HB 0.01 0.08 0.06 -0.04 2.12 2.23 2dbfA13 VAL 74 HG13 0.01 -0.00 -0.00 -0.04 0.97 0.93 2dbfA13 VAL 74 HG23 0.01 -0.02 0.02 -0.04 0.95 0.91 2dbfA13 GLU 75 H 0.02 0.28 -0.42 -0.55 8.60 7.94 2dbfA13 GLU 75 HA 0.02 0.08 0.51 -0.75 4.29 4.15 2dbfA13 GLU 75 HB2 0.03 0.11 0.19 -0.04 2.09 2.38 2dbfA13 GLU 75 HB3 0.02 0.03 -0.04 -0.04 1.99 1.96 2dbfA13 GLU 75 HG2 0.02 -0.03 0.02 -0.04 2.34 2.31 2dbfA13 GLU 75 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 2dbfA13 ALA 76 H 0.02 0.56 -0.11 -0.55 8.40 8.32 2dbfA13 ALA 76 HA 0.01 0.08 0.38 -0.75 4.34 4.06 2dbfA13 ALA 76 HB3 -0.02 0.05 -0.02 -0.04 1.41 1.38 2dbfA13 LEU 77 H 0.01 0.57 -0.22 -0.55 8.37 8.18 2dbfA13 LEU 77 HA 0.14 0.02 0.39 -0.75 4.35 4.15 2dbfA13 LEU 77 HB2 0.02 0.15 0.04 -0.04 1.64 1.81 2dbfA13 LEU 77 HB3 0.08 -0.15 -0.03 -0.04 1.64 1.50 2dbfA13 LEU 77 HG -0.05 0.13 0.03 -0.04 1.64 1.71 2dbfA13 LEU 77 HD13 -0.10 -0.03 -0.25 -0.04 0.93 0.50 2dbfA13 LEU 77 HD23 -0.25 -0.03 -0.05 -0.04 0.89 0.52 2dbfA13 ARG 78 H 0.04 0.31 -0.46 -0.55 8.46 7.80 2dbfA13 ARG 78 HA 0.05 0.06 0.52 -0.75 4.34 4.21 2dbfA13 ARG 78 HB2 0.03 0.23 0.23 -0.04 1.90 2.35 2dbfA13 ARG 78 HB3 0.02 0.05 0.03 -0.04 1.80 1.86 2dbfA13 ARG 78 HG2 0.02 -0.02 0.07 -0.04 1.67 1.69 2dbfA13 ARG 78 HG3 0.02 -0.00 0.06 -0.04 1.67 1.71 2dbfA13 ARG 78 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 2dbfA13 ARG 78 HD3 0.01 0.01 -0.00 -0.04 3.22 3.20 2dbfA13 GLN 79 H 0.03 0.40 -0.26 -0.55 8.47 8.09 2dbfA13 GLN 79 HA 0.01 0.03 0.42 -0.75 4.36 4.06 2dbfA13 GLN 79 HB2 0.02 0.16 0.19 -0.04 2.15 2.47 2dbfA13 GLN 79 HB3 0.01 -0.05 0.02 -0.04 2.02 1.96 2dbfA13 GLN 79 HG2 0.01 -0.05 0.03 -0.04 2.40 2.35 2dbfA13 GLN 79 HG3 0.01 0.18 0.03 -0.04 2.39 2.57 2dbfA13 GLN 79 HE21 0.02 -0.02 -0.28 -0.04 6.97 6.64 2dbfA13 GLN 79 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 2dbfA13 MET 80 H 0.04 0.21 -0.37 -0.55 8.47 7.81 2dbfA13 MET 80 HA -0.02 0.10 0.62 -0.75 4.52 4.47 2dbfA13 MET 80 HB2 0.09 0.01 0.06 -0.04 2.15 2.27 2dbfA13 MET 80 HB3 -0.06 0.01 -0.08 -0.04 2.03 1.86 2dbfA13 MET 80 HG2 -0.00 -0.03 -0.07 -0.04 2.63 2.48 2dbfA13 MET 80 HG3 0.01 0.02 -0.12 -0.04 2.56 2.43 2dbfA13 MET 80 HE3 0.16 -0.04 -0.16 -0.04 2.10 2.02 2dbfA13 GLY 81 H 0.02 0.18 -0.12 -0.55 8.43 7.97 2dbfA13 GLY 81 HA2 -0.02 0.07 0.25 -0.51 4.01 3.80 2dbfA13 GLY 81 HA3 -0.07 0.17 0.92 -0.51 4.01 4.52 2dbfA13 TYR 82 H 0.10 0.60 0.27 -0.55 8.29 8.71 2dbfA13 TYR 82 HA -0.01 0.07 0.66 -0.75 4.56 4.52 2dbfA13 TYR 82 HB2 -0.01 0.22 0.18 -0.04 3.06 3.41 2dbfA13 TYR 82 HB3 -0.01 -0.25 -0.07 -0.04 2.98 2.61 2dbfA13 TYR 82 HD2 -0.01 -0.13 0.05 -0.04 7.15 7.03 2dbfA13 TYR 82 HE2 0.00 0.00 -0.09 -0.04 6.85 6.72 2dbfA13 THR 83 H 0.15 0.06 0.26 -0.55 8.28 8.20 2dbfA13 THR 83 HA 0.06 0.28 0.91 -0.75 4.39 4.88 2dbfA13 THR 83 HB 0.04 -0.04 0.11 -0.04 4.32 4.39 2dbfA13 THR 83 HG23 0.02 0.01 -0.03 -0.04 1.22 1.18 2dbfA13 GLU 84 H 0.13 0.07 0.21 -0.55 8.60 8.46 2dbfA13 GLU 84 HA 0.03 0.19 0.56 -0.75 4.29 4.31 2dbfA13 GLU 84 HB2 0.07 0.04 0.16 -0.04 2.09 2.32 2dbfA13 GLU 84 HB3 0.07 0.03 0.02 -0.04 1.99 2.07 2dbfA13 GLU 84 HG2 0.02 0.02 0.07 -0.04 2.34 2.41 2dbfA13 GLU 84 HG3 0.03 0.06 0.02 -0.04 2.34 2.41 2dbfA13 ALA 85 H 0.09 0.07 -0.06 -0.55 8.40 7.96 2dbfA13 ALA 85 HA -0.12 0.11 0.35 -0.75 4.34 3.93 2dbfA13 ALA 85 HB3 -0.40 0.03 -0.00 -0.04 1.41 0.99 2dbfA13 ILE 86 H 0.02 0.09 -0.59 -0.55 8.25 7.21 2dbfA13 ILE 86 HA -0.02 0.06 0.40 -0.75 4.18 3.87 2dbfA13 ILE 86 HB 0.02 0.14 -0.05 -0.04 1.89 1.96 2dbfA13 ILE 86 HG12 0.02 -0.05 -0.06 -0.04 1.49 1.36 2dbfA13 ILE 86 HG13 0.06 -0.15 -0.24 -0.04 1.21 0.83 2dbfA13 ILE 86 HG23 0.01 -0.00 0.01 -0.04 0.93 0.91 2dbfA13 ILE 86 HD13 0.04 0.03 -0.01 -0.04 0.88 0.90 2dbfA13 GLU 87 H 0.00 0.21 -0.43 -0.55 8.60 7.84 2dbfA13 GLU 87 HA -0.00 0.09 0.43 -0.75 4.29 4.05 2dbfA13 GLU 87 HB2 0.00 0.08 0.22 -0.04 2.09 2.35 2dbfA13 GLU 87 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.94 2dbfA13 GLU 87 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 2dbfA13 GLU 87 HG3 0.01 0.27 0.11 -0.04 2.34 2.70 2dbfA13 VAL 88 H -0.03 0.36 -0.30 -0.55 8.24 7.72 2dbfA13 VAL 88 HA -0.03 0.07 0.42 -0.75 4.13 3.84 2dbfA13 VAL 88 HB -0.07 0.10 0.08 -0.04 2.12 2.19 2dbfA13 VAL 88 HG13 -0.06 0.01 0.04 -0.04 0.97 0.92 2dbfA13 VAL 88 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.88 2dbfA13 ILE 89 H -0.04 0.28 -0.28 -0.55 8.25 7.66 2dbfA13 ILE 89 HA -0.03 0.01 0.53 -0.75 4.18 3.94 2dbfA13 ILE 89 HB -0.02 0.12 0.08 -0.04 1.89 2.03 2dbfA13 ILE 89 HG12 -0.05 -0.07 -0.03 -0.04 1.49 1.31 2dbfA13 ILE 89 HG13 -0.06 0.03 0.02 -0.04 1.21 1.16 2dbfA13 ILE 89 HG23 -0.01 -0.02 -0.01 -0.04 0.93 0.84 2dbfA13 ILE 89 HD13 -0.05 0.03 -0.10 -0.04 0.88 0.71 2dbfA13 GLN 90 H -0.01 0.42 -0.14 -0.55 8.47 8.19 2dbfA13 GLN 90 HA -0.01 0.16 0.45 -0.75 4.36 4.21 2dbfA13 GLN 90 HB2 -0.00 0.00 0.13 -0.04 2.15 2.24 2dbfA13 GLN 90 HB3 -0.00 0.01 -0.02 -0.04 2.02 1.97 2dbfA13 GLN 90 HG2 -0.00 -0.02 0.00 -0.04 2.40 2.34 2dbfA13 GLN 90 HG3 -0.00 0.03 0.06 -0.04 2.39 2.44 2dbfA13 GLN 90 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 2dbfA13 GLN 90 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.58 2dbfA13 ALA 91 H -0.01 0.28 -0.41 -0.55 8.40 7.71 2dbfA13 ALA 91 HA -0.01 0.02 0.35 -0.75 4.34 3.95 2dbfA13 ALA 91 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 2dbfA13 ALA 92 H -0.01 0.12 -0.55 -0.55 8.40 7.41 2dbfA13 ALA 92 HA -0.01 0.13 0.82 -0.75 4.34 4.53 2dbfA13 ALA 92 HB3 -0.01 -0.04 0.10 -0.04 1.41 1.41 2dbfA13 SER 93 H -0.01 0.41 0.19 -0.55 8.46 8.51 2dbfA13 SER 93 HA -0.01 -0.08 0.52 -0.75 4.49 4.17 2dbfA13 SER 93 HB2 -0.01 0.17 0.18 -0.04 3.95 4.26 2dbfA13 SER 93 HB3 -0.00 -0.05 -0.03 -0.04 3.93 3.80 2dbfA13 SER 94 H -0.00 0.00 0.20 -0.55 8.46 8.11 2dbfA13 SER 94 HA -0.00 -0.05 0.38 -0.75 4.49 4.06 2dbfA13 SER 94 HB2 -0.00 0.27 -0.08 -0.04 3.95 4.10 2dbfA13 SER 94 HB3 -0.00 -0.12 0.11 -0.04 3.93 3.87 2dbfA13 SER 95 H -0.00 -0.03 0.15 -0.55 8.46 8.04 2dbfA13 SER 95 HA -0.00 0.18 0.45 -0.75 4.49 4.37 2dbfA13 SER 95 HB2 -0.00 -0.11 -0.12 -0.04 3.95 3.67 2dbfA13 SER 95 HB3 -0.00 -0.07 -0.03 -0.04 3.93 3.79 2dbfA13 GLY 96 H -0.00 0.15 0.23 -0.55 8.43 8.27 2dbfA13 GLY 96 HA2 -0.00 0.02 0.33 -0.51 4.01 3.86 2dbfA13 GLY 96 HA3 -0.00 0.12 0.53 -0.51 4.01 4.14 2dbfA13 PRO 97 HA -0.00 0.06 0.36 -0.51 4.44 4.35 2dbfA13 PRO 97 HB2 -0.00 -0.05 -0.06 -0.04 2.28 2.13 2dbfA13 PRO 97 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2dbfA13 PRO 97 HG2 0.00 0.05 0.06 -0.04 2.03 2.11 2dbfA13 PRO 97 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2dbfA13 PRO 97 HD2 -0.00 0.12 0.16 -0.04 3.68 3.93 2dbfA13 PRO 97 HD3 0.00 0.15 0.22 -0.04 3.65 3.97 2dbfA13 SER 98 H -0.00 0.17 0.09 -0.55 8.46 8.18 2dbfA13 SER 98 HA -0.00 0.17 0.93 -0.75 4.49 4.84 2dbfA13 SER 98 HB2 -0.00 -0.03 0.15 -0.04 3.95 4.03 2dbfA13 SER 98 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 2dbfA13 SER 99 H -0.00 0.12 -0.05 -0.55 8.46 7.99 2dbfA13 SER 99 HA -0.00 0.11 0.45 -0.75 4.49 4.29 2dbfA13 SER 99 HB2 -0.00 0.14 -0.24 -0.04 3.95 3.81 2dbfA13 SER 99 HB3 -0.00 -0.07 -0.07 -0.04 3.93 3.75 2dbfA13 GLY 100 H -0.00 0.07 -0.03 -0.55 8.43 7.93 2dbfA13 GLY 100 HA2 -0.00 0.11 0.16 -0.51 4.01 3.76 2dbfA13 GLY 100 HA3 -0.00 0.17 0.32 -0.51 4.01 3.99