============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 12 0.840 -3.988 8.746 2.446 -99.200 -91.000 PHE 21 1.000 -1.149 -6.024 3.886 -99.200 -91.000 TYR 27 0.840 -7.851 -17.193 -4.422 -99.200 -91.000 HIS 28 0.900 -7.954 -12.679 -2.590 -99.200 -91.000 PHE 29 1.000 -1.366 -11.959 4.924 -99.200 -91.000 TYR 38 0.840 11.291 -6.935 -7.925 -99.200 -91.000 TYR 50 0.840 8.784 -9.264 8.242 -99.200 -91.000 PHE 63 1.000 5.640 1.758 -2.174 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbgA2 GLY 1 HA2 -0.01 0.00 0.13 -0.51 4.01 3.63 2dbgA2 GLY 1 HA3 -0.01 -0.05 0.19 -0.51 4.01 3.63 2dbgA2 SER 2 H -0.01 0.45 0.13 -0.55 8.46 8.49 2dbgA2 SER 2 HA -0.00 0.10 0.39 -0.75 4.49 4.22 2dbgA2 SER 2 HB2 -0.00 -0.09 0.14 -0.04 3.95 3.96 2dbgA2 SER 2 HB3 -0.00 0.17 0.04 -0.04 3.93 4.09 2dbgA2 SER 3 H -0.00 0.14 0.08 -0.55 8.46 8.13 2dbgA2 SER 3 HA -0.00 0.26 0.77 -0.75 4.49 4.77 2dbgA2 SER 3 HB2 0.00 0.05 0.22 -0.04 3.95 4.18 2dbgA2 SER 3 HB3 -0.00 0.02 0.07 -0.04 3.93 3.97 2dbgA2 GLY 4 H -0.00 0.09 -0.72 -0.55 8.43 7.25 2dbgA2 GLY 4 HA2 0.00 0.27 0.85 -0.51 4.01 4.62 2dbgA2 GLY 4 HA3 0.00 -0.16 0.29 -0.51 4.01 3.63 2dbgA2 SER 5 H 0.00 -0.09 0.05 -0.55 8.46 7.87 2dbgA2 SER 5 HA -0.00 0.25 0.71 -0.75 4.49 4.69 2dbgA2 SER 5 HB2 0.00 0.10 0.04 -0.04 3.95 4.05 2dbgA2 SER 5 HB3 0.00 0.03 -0.21 -0.04 3.93 3.72 2dbgA2 SER 6 H 0.00 -0.01 0.13 -0.55 8.46 8.04 2dbgA2 SER 6 HA -0.01 0.21 0.52 -0.75 4.49 4.47 2dbgA2 SER 6 HB2 0.01 -0.15 0.18 -0.04 3.95 3.95 2dbgA2 SER 6 HB3 0.01 0.05 0.07 -0.04 3.93 4.02 2dbgA2 GLY 7 H 0.00 0.01 -0.03 -0.55 8.43 7.86 2dbgA2 GLY 7 HA2 -0.01 -0.02 0.21 -0.51 4.01 3.68 2dbgA2 GLY 7 HA3 -0.02 0.25 0.72 -0.51 4.01 4.45 2dbgA2 MET 8 H -0.00 0.18 0.09 -0.55 8.47 8.18 2dbgA2 MET 8 HA 0.01 0.13 0.49 -0.75 4.52 4.40 2dbgA2 MET 8 HB2 0.00 -0.00 0.19 -0.04 2.15 2.30 2dbgA2 MET 8 HB3 0.01 0.09 -0.00 -0.04 2.03 2.09 2dbgA2 MET 8 HG2 0.01 -0.06 0.02 -0.04 2.63 2.55 2dbgA2 MET 8 HG3 0.00 -0.01 0.05 -0.04 2.56 2.57 2dbgA2 MET 8 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2dbgA2 VAL 9 H -0.00 0.10 0.02 -0.55 8.24 7.81 2dbgA2 VAL 9 HA 0.01 0.07 0.39 -0.75 4.13 3.85 2dbgA2 VAL 9 HB -0.01 0.01 -0.01 -0.04 2.12 2.08 2dbgA2 VAL 9 HG13 0.01 0.03 0.04 -0.04 0.97 1.00 2dbgA2 VAL 9 HG23 0.00 0.01 0.08 -0.04 0.95 1.00 2dbgA2 ASN 10 H -0.01 -0.10 -0.78 -0.55 8.53 7.09 2dbgA2 ASN 10 HA -0.05 0.05 0.25 -0.75 4.76 4.26 2dbgA2 ASN 10 HB2 0.04 0.22 -0.43 -0.04 2.88 2.67 2dbgA2 ASN 10 HB3 0.05 -0.13 0.07 -0.04 2.79 2.74 2dbgA2 ASN 10 HD21 0.18 -0.01 0.08 -0.04 7.03 7.24 2dbgA2 ASN 10 HD22 0.33 -0.08 0.17 -0.04 7.74 8.12 2dbgA2 GLU 11 H -0.21 0.13 0.17 -0.55 8.60 8.14 2dbgA2 GLU 11 HA -0.05 0.25 0.86 -0.75 4.29 4.59 2dbgA2 GLU 11 HB2 -0.31 0.05 0.08 -0.04 2.09 1.87 2dbgA2 GLU 11 HB3 -0.11 0.02 0.06 -0.04 1.99 1.91 2dbgA2 GLU 11 HG2 -0.07 0.04 -0.04 -0.04 2.34 2.23 2dbgA2 GLU 11 HG3 -0.10 -0.09 -0.24 -0.04 2.34 1.88 2dbgA2 TYR 12 H -0.26 0.06 0.14 -0.55 8.29 7.68 2dbgA2 TYR 12 HA 0.02 0.11 0.39 -0.75 4.56 4.33 2dbgA2 TYR 12 HB2 0.03 -0.00 0.12 -0.04 3.06 3.16 2dbgA2 TYR 12 HB3 0.03 0.03 0.05 -0.04 2.98 3.05 2dbgA2 TYR 12 HD2 0.02 -0.04 0.03 -0.04 7.15 7.12 2dbgA2 TYR 12 HE2 0.01 0.08 0.03 -0.04 6.85 6.94 2dbgA2 LYS 13 H 0.11 0.12 -0.41 -0.55 8.42 7.69 2dbgA2 LYS 13 HA 0.12 0.09 0.34 -0.75 4.32 4.11 2dbgA2 LYS 13 HB2 0.08 0.03 0.04 -0.04 1.87 1.98 2dbgA2 LYS 13 HB3 0.06 0.12 -0.07 -0.04 1.79 1.86 2dbgA2 LYS 13 HG2 0.08 -0.08 -0.02 -0.04 1.46 1.40 2dbgA2 LYS 13 HG3 0.08 0.03 -0.01 -0.04 1.46 1.52 2dbgA2 LYS 13 HD2 0.05 0.09 -0.00 -0.04 1.69 1.78 2dbgA2 LYS 13 HD3 0.04 -0.01 -0.08 -0.04 1.68 1.59 2dbgA2 LYS 13 HE2 0.04 -0.07 -0.11 -0.04 2.99 2.81 2dbgA2 LYS 13 HE3 0.05 0.04 -0.05 -0.04 2.99 2.99 2dbgA2 LYS 14 H 0.05 0.24 -0.40 -0.55 8.42 7.76 2dbgA2 LYS 14 HA 0.05 0.06 0.44 -0.75 4.32 4.11 2dbgA2 LYS 14 HB2 0.02 0.07 0.16 -0.04 1.87 2.07 2dbgA2 LYS 14 HB3 0.02 0.03 0.01 -0.04 1.79 1.81 2dbgA2 LYS 14 HG2 0.02 -0.02 0.02 -0.04 1.46 1.43 2dbgA2 LYS 14 HG3 0.03 -0.02 0.06 -0.04 1.46 1.48 2dbgA2 LYS 14 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 2dbgA2 LYS 14 HD3 0.00 0.06 0.05 -0.04 1.68 1.75 2dbgA2 LYS 14 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 2dbgA2 LYS 14 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 2dbgA2 ILE 15 H 0.07 0.39 -0.16 -0.55 8.25 8.00 2dbgA2 ILE 15 HA 0.05 0.01 0.51 -0.75 4.18 3.99 2dbgA2 ILE 15 HB 0.11 0.08 0.04 -0.04 1.89 2.08 2dbgA2 ILE 15 HG12 0.04 -0.01 -0.02 -0.04 1.49 1.46 2dbgA2 ILE 15 HG13 0.04 0.08 0.04 -0.04 1.21 1.33 2dbgA2 ILE 15 HG23 0.05 0.01 -0.01 -0.04 0.93 0.94 2dbgA2 ILE 15 HD13 0.07 -0.01 -0.10 -0.04 0.88 0.79 2dbgA2 LEU 16 H 0.10 0.52 -0.22 -0.55 8.37 8.22 2dbgA2 LEU 16 HA 0.06 0.12 0.26 -0.75 4.35 4.03 2dbgA2 LEU 16 HB2 0.10 0.06 -0.01 -0.04 1.64 1.75 2dbgA2 LEU 16 HB3 0.13 0.04 0.01 -0.04 1.64 1.79 2dbgA2 LEU 16 HG 0.22 -0.08 -0.10 -0.04 1.64 1.65 2dbgA2 LEU 16 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.80 2dbgA2 LEU 16 HD23 0.16 0.00 -0.13 -0.04 0.89 0.88 2dbgA2 LEU 17 H 0.11 0.30 -0.52 -0.55 8.37 7.71 2dbgA2 LEU 17 HA 0.24 0.02 0.57 -0.75 4.35 4.42 2dbgA2 LEU 17 HB2 0.10 0.09 0.08 -0.04 1.64 1.87 2dbgA2 LEU 17 HB3 0.08 0.08 0.16 -0.04 1.64 1.91 2dbgA2 LEU 17 HG 0.10 -0.04 -0.21 -0.04 1.64 1.44 2dbgA2 LEU 17 HD13 0.09 -0.02 -0.02 -0.04 0.93 0.94 2dbgA2 LEU 17 HD23 0.05 0.01 -0.02 -0.04 0.89 0.88 2dbgA2 LEU 18 H 0.07 0.51 -0.00 -0.55 8.37 8.40 2dbgA2 LEU 18 HA 0.06 0.02 0.47 -0.75 4.35 4.15 2dbgA2 LEU 18 HB2 0.04 0.02 0.19 -0.04 1.64 1.85 2dbgA2 LEU 18 HB3 0.04 -0.01 0.01 -0.04 1.64 1.64 2dbgA2 LEU 18 HG 0.05 -0.03 0.11 -0.04 1.64 1.73 2dbgA2 LEU 18 HD13 0.03 0.02 0.01 -0.04 0.93 0.95 2dbgA2 LEU 18 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 2dbgA2 LYS 19 H 0.05 0.31 -0.04 -0.55 8.42 8.18 2dbgA2 LYS 19 HA 0.02 0.08 0.59 -0.75 4.32 4.26 2dbgA2 LYS 19 HB2 0.03 0.10 0.17 -0.04 1.87 2.13 2dbgA2 LYS 19 HB3 0.01 -0.01 0.14 -0.04 1.79 1.88 2dbgA2 LYS 19 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 2dbgA2 LYS 19 HG3 0.02 -0.02 -0.10 -0.04 1.46 1.32 2dbgA2 LYS 19 HD2 0.03 -0.04 0.02 -0.04 1.69 1.65 2dbgA2 LYS 19 HD3 0.02 0.03 -0.00 -0.04 1.68 1.69 2dbgA2 LYS 19 HE2 0.01 0.00 -0.02 -0.04 2.99 2.95 2dbgA2 LYS 19 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.90 2dbgA2 GLY 20 H 0.04 0.18 -0.93 -0.55 8.43 7.18 2dbgA2 GLY 20 HA2 -0.12 0.10 0.53 -0.51 4.01 4.01 2dbgA2 GLY 20 HA3 -0.08 0.32 0.26 -0.51 4.01 4.01 2dbgA2 PHE 21 H 0.23 0.39 0.18 -0.55 8.34 8.59 2dbgA2 PHE 21 HA 0.21 0.12 0.69 -0.75 4.62 4.88 2dbgA2 PHE 21 HB2 0.14 0.04 0.14 -0.04 3.15 3.43 2dbgA2 PHE 21 HB3 0.34 -0.08 0.08 -0.04 3.06 3.36 2dbgA2 PHE 21 HD2 0.11 0.04 0.03 -0.04 7.28 7.43 2dbgA2 PHE 21 HE2 -0.09 -0.01 -0.09 -0.04 7.38 7.15 2dbgA2 PHE 21 HZ -0.03 0.01 -0.11 -0.04 7.32 7.14 2dbgA2 GLU 22 H 0.20 0.56 0.19 -0.55 8.60 9.00 2dbgA2 GLU 22 HA 0.10 -0.01 0.46 -0.75 4.29 4.08 2dbgA2 GLU 22 HB2 0.08 0.23 0.42 -0.04 2.09 2.78 2dbgA2 GLU 22 HB3 0.06 -0.04 0.08 -0.04 1.99 2.05 2dbgA2 GLU 22 HG2 0.11 -0.11 0.00 -0.04 2.34 2.30 2dbgA2 GLU 22 HG3 0.08 -0.07 -0.27 -0.04 2.34 2.04 2dbgA2 LEU 23 H 0.07 0.06 -0.51 -0.55 8.37 7.44 2dbgA2 LEU 23 HA 0.04 0.18 0.80 -0.75 4.35 4.62 2dbgA2 LEU 23 HB2 0.02 0.00 0.03 -0.04 1.64 1.66 2dbgA2 LEU 23 HB3 0.03 -0.07 0.15 -0.04 1.64 1.71 2dbgA2 LEU 23 HG 0.03 0.03 -0.19 -0.04 1.64 1.48 2dbgA2 LEU 23 HD13 0.02 0.00 -0.08 -0.04 0.93 0.83 2dbgA2 LEU 23 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2dbgA2 MET 24 H 0.10 0.44 -0.51 -0.55 8.47 7.95 2dbgA2 MET 24 HA 0.12 0.09 0.94 -0.75 4.52 4.92 2dbgA2 MET 24 HB2 0.13 0.22 0.22 -0.04 2.15 2.68 2dbgA2 MET 24 HB3 0.39 -0.05 0.07 -0.04 2.03 2.40 2dbgA2 MET 24 HG2 0.21 -0.17 0.06 -0.04 2.63 2.69 2dbgA2 MET 24 HG3 0.01 0.10 0.03 -0.04 2.56 2.65 2dbgA2 MET 24 HE3 -0.61 0.05 -0.16 -0.04 2.10 1.35 2dbgA2 ASP 25 H 0.25 0.12 0.16 -0.55 8.40 8.38 2dbgA2 ASP 25 HA 0.06 0.28 0.74 -0.75 4.63 4.96 2dbgA2 ASP 25 HB2 0.15 0.13 0.10 -0.04 2.71 3.04 2dbgA2 ASP 25 HB3 0.11 -0.17 0.06 -0.04 2.70 2.66 2dbgA2 ASP 26 H 0.05 0.26 0.19 -0.55 8.40 8.36 2dbgA2 ASP 26 HA 0.17 0.10 0.41 -0.75 4.63 4.56 2dbgA2 ASP 26 HB2 0.03 0.06 0.17 -0.04 2.71 2.92 2dbgA2 ASP 26 HB3 0.06 0.04 0.01 -0.04 2.70 2.77 2dbgA2 TYR 27 H 0.09 0.06 -0.29 -0.55 8.29 7.60 2dbgA2 TYR 27 HA -0.10 0.13 0.36 -0.75 4.56 4.20 2dbgA2 TYR 27 HB2 -0.17 0.02 0.08 -0.04 3.06 2.96 2dbgA2 TYR 27 HB3 -0.55 -0.03 0.00 -0.04 2.98 2.36 2dbgA2 TYR 27 HD2 -0.40 -0.02 0.00 -0.04 7.15 6.70 2dbgA2 TYR 27 HE2 0.02 -0.01 0.01 -0.04 6.85 6.83 2dbgA2 HIS 28 H -0.00 0.24 -0.38 -0.55 8.41 7.71 2dbgA2 HIS 28 HA -0.15 0.23 0.94 -0.75 4.63 4.89 2dbgA2 HIS 28 HB2 0.04 0.05 0.06 -0.04 3.26 3.37 2dbgA2 HIS 28 HB3 -0.05 0.05 0.05 -0.04 3.20 3.21 2dbgA2 HIS 28 HD2 -0.21 0.10 -0.07 -0.04 6.97 6.74 2dbgA2 HIS 28 HE1 0.18 0.05 -0.10 -0.04 7.75 7.83 2dbgA2 PHE 29 H 0.27 0.71 0.18 -0.55 8.34 8.95 2dbgA2 PHE 29 HA 0.12 0.04 0.35 -0.75 4.62 4.37 2dbgA2 PHE 29 HB2 0.10 0.14 -0.18 -0.04 3.15 3.16 2dbgA2 PHE 29 HB3 0.07 -0.01 -0.03 -0.04 3.06 3.05 2dbgA2 PHE 29 HD2 0.14 0.02 -0.07 -0.04 7.28 7.34 2dbgA2 PHE 29 HE2 0.22 0.05 -0.01 -0.04 7.38 7.60 2dbgA2 PHE 29 HZ 0.05 -0.09 -0.17 -0.04 7.32 7.06 2dbgA2 THR 30 H 0.12 0.29 -0.49 -0.55 8.28 7.66 2dbgA2 THR 30 HA 0.04 0.12 0.55 -0.75 4.39 4.35 2dbgA2 THR 30 HB 0.02 0.05 -0.05 -0.04 4.32 4.30 2dbgA2 THR 30 HG23 0.04 -0.01 0.00 -0.04 1.22 1.21 2dbgA2 SER 31 H -0.01 0.15 -0.30 -0.55 8.46 7.76 2dbgA2 SER 31 HA -0.04 0.10 0.53 -0.75 4.49 4.32 2dbgA2 SER 31 HB2 -0.05 0.02 0.25 -0.04 3.95 4.13 2dbgA2 SER 31 HB3 -0.05 0.03 -0.00 -0.04 3.93 3.86 2dbgA2 ILE 32 H -0.03 0.70 0.01 -0.55 8.25 8.38 2dbgA2 ILE 32 HA -0.04 0.10 0.41 -0.75 4.18 3.89 2dbgA2 ILE 32 HB -0.08 0.03 0.04 -0.04 1.89 1.84 2dbgA2 ILE 32 HG12 -0.02 0.18 0.02 -0.04 1.49 1.63 2dbgA2 ILE 32 HG13 -0.11 0.00 -0.08 -0.04 1.21 0.98 2dbgA2 ILE 32 HG23 -0.04 -0.00 -0.11 -0.04 0.93 0.73 2dbgA2 ILE 32 HD13 -0.08 0.01 -0.08 -0.04 0.88 0.68 2dbgA2 LYS 33 H -0.12 0.39 -0.24 -0.55 8.42 7.90 2dbgA2 LYS 33 HA -0.08 -0.00 0.34 -0.75 4.32 3.82 2dbgA2 LYS 33 HB2 -0.11 0.14 0.12 -0.04 1.87 1.98 2dbgA2 LYS 33 HB3 -0.09 -0.05 -0.02 -0.04 1.79 1.59 2dbgA2 LYS 33 HG2 -0.25 -0.11 0.02 -0.04 1.46 1.08 2dbgA2 LYS 33 HG3 -0.62 0.19 0.12 -0.04 1.46 1.11 2dbgA2 LYS 33 HD2 -0.07 -0.08 0.04 -0.04 1.69 1.54 2dbgA2 LYS 33 HD3 -0.18 -0.04 -0.03 -0.04 1.68 1.38 2dbgA2 LYS 33 HE2 -0.06 0.04 -0.08 -0.04 2.99 2.85 2dbgA2 LYS 33 HE3 0.03 -0.08 -0.03 -0.04 2.99 2.87 2dbgA2 SER 34 H -0.04 0.25 -0.70 -0.55 8.46 7.42 2dbgA2 SER 34 HA -0.01 0.03 0.41 -0.75 4.49 4.16 2dbgA2 SER 34 HB2 -0.02 0.30 0.18 -0.04 3.95 4.37 2dbgA2 SER 34 HB3 -0.02 0.07 0.02 -0.04 3.93 3.95 2dbgA2 LEU 35 H -0.02 0.36 -0.21 -0.55 8.37 7.95 2dbgA2 LEU 35 HA 0.00 0.11 0.62 -0.75 4.35 4.33 2dbgA2 LEU 35 HB2 -0.02 0.06 0.16 -0.04 1.64 1.80 2dbgA2 LEU 35 HB3 -0.02 -0.03 0.04 -0.04 1.64 1.59 2dbgA2 LEU 35 HG -0.03 0.06 0.03 -0.04 1.64 1.66 2dbgA2 LEU 35 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.81 2dbgA2 LEU 35 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 2dbgA2 LEU 36 H 0.00 0.74 0.01 -0.55 8.37 8.58 2dbgA2 LEU 36 HA 0.06 0.06 0.48 -0.75 4.35 4.19 2dbgA2 LEU 36 HB2 0.01 0.12 0.07 -0.04 1.64 1.80 2dbgA2 LEU 36 HB3 0.02 -0.07 -0.05 -0.04 1.64 1.50 2dbgA2 LEU 36 HG 0.04 0.05 -0.04 -0.04 1.64 1.66 2dbgA2 LEU 36 HD13 0.19 -0.01 -0.10 -0.04 0.93 0.97 2dbgA2 LEU 36 HD23 0.08 -0.02 -0.01 -0.04 0.89 0.91 2dbgA2 ALA 37 H 0.01 0.40 -0.47 -0.55 8.40 7.79 2dbgA2 ALA 37 HA -0.04 -0.24 0.35 -0.75 4.34 3.66 2dbgA2 ALA 37 HB3 -0.01 0.10 -0.12 -0.04 1.41 1.34 2dbgA2 TYR 38 H 0.14 0.24 -0.62 -0.55 8.29 7.50 2dbgA2 TYR 38 HA -0.01 0.10 0.47 -0.75 4.56 4.36 2dbgA2 TYR 38 HB2 -0.01 -0.01 0.06 -0.04 3.06 3.06 2dbgA2 TYR 38 HB3 0.00 0.14 0.07 -0.04 2.98 3.15 2dbgA2 TYR 38 HD2 0.00 0.00 -0.12 -0.04 7.15 7.00 2dbgA2 TYR 38 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.77 2dbgA2 ASP 39 H 0.14 0.14 -0.22 -0.55 8.40 7.90 2dbgA2 ASP 39 HA 0.06 0.12 0.55 -0.75 4.63 4.60 2dbgA2 ASP 39 HB2 0.15 -0.02 0.21 -0.04 2.71 3.01 2dbgA2 ASP 39 HB3 0.24 0.01 -0.02 -0.04 2.70 2.89 2dbgA2 LEU 40 H 0.06 0.41 0.14 -0.55 8.37 8.44 2dbgA2 LEU 40 HA 0.00 0.05 0.36 -0.75 4.35 4.01 2dbgA2 LEU 40 HB2 -0.02 -0.08 -0.01 -0.04 1.64 1.49 2dbgA2 LEU 40 HB3 -0.00 -0.03 -0.04 -0.04 1.64 1.53 2dbgA2 LEU 40 HG 0.10 0.02 0.07 -0.04 1.64 1.79 2dbgA2 LEU 40 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.86 2dbgA2 LEU 40 HD23 0.12 -0.01 -0.17 -0.04 0.89 0.79 2dbgA2 GLY 41 H -0.04 0.09 -0.32 -0.55 8.43 7.61 2dbgA2 GLY 41 HA2 -0.08 0.17 0.24 -0.51 4.01 3.82 2dbgA2 GLY 41 HA3 -0.07 0.13 0.83 -0.51 4.01 4.39 2dbgA2 LEU 42 H -0.07 -0.05 0.14 -0.55 8.37 7.84 2dbgA2 LEU 42 HA -0.18 0.10 0.49 -0.75 4.35 4.01 2dbgA2 LEU 42 HB2 -0.12 0.02 0.02 -0.04 1.64 1.52 2dbgA2 LEU 42 HB3 -0.26 -0.14 0.09 -0.04 1.64 1.29 2dbgA2 LEU 42 HG -0.15 -0.02 -0.14 -0.04 1.64 1.29 2dbgA2 LEU 42 HD13 -0.17 0.01 -0.11 -0.04 0.93 0.62 2dbgA2 LEU 42 HD23 -0.63 -0.00 -0.13 -0.04 0.89 0.09 2dbgA2 THR 43 H -0.14 0.03 0.17 -0.55 8.28 7.79 2dbgA2 THR 43 HA -0.04 0.33 0.75 -0.75 4.39 4.68 2dbgA2 THR 43 HB -0.02 -0.12 0.21 -0.04 4.32 4.35 2dbgA2 THR 43 HG23 -0.03 0.15 -0.22 -0.04 1.22 1.08 2dbgA2 THR 44 H -0.01 0.25 0.16 -0.55 8.28 8.13 2dbgA2 THR 44 HA -0.01 0.16 0.44 -0.75 4.39 4.24 2dbgA2 THR 44 HB 0.00 0.00 0.06 -0.04 4.32 4.34 2dbgA2 THR 44 HG23 0.01 0.02 0.04 -0.04 1.22 1.25 2dbgA2 LYS 45 H -0.01 0.03 -0.16 -0.55 8.42 7.74 2dbgA2 LYS 45 HA 0.02 0.21 0.60 -0.75 4.32 4.40 2dbgA2 LYS 45 HB2 0.01 0.01 0.09 -0.04 1.87 1.94 2dbgA2 LYS 45 HB3 0.02 0.01 0.02 -0.04 1.79 1.80 2dbgA2 LYS 45 HG2 0.03 0.03 -0.03 -0.04 1.46 1.45 2dbgA2 LYS 45 HG3 0.03 0.02 0.06 -0.04 1.46 1.53 2dbgA2 LYS 45 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2dbgA2 LYS 45 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 2dbgA2 LYS 45 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2dbgA2 LYS 45 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 2dbgA2 MET 46 H -0.02 0.04 -0.08 -0.55 8.47 7.85 2dbgA2 MET 46 HA 0.13 0.11 0.43 -0.75 4.52 4.43 2dbgA2 MET 46 HB2 -0.24 -0.19 0.13 -0.04 2.15 1.80 2dbgA2 MET 46 HB3 -0.61 0.07 0.04 -0.04 2.03 1.49 2dbgA2 MET 46 HG2 0.06 0.02 0.01 -0.04 2.63 2.67 2dbgA2 MET 46 HG3 -0.05 -0.03 0.06 -0.04 2.56 2.50 2dbgA2 MET 46 HE3 -0.05 0.03 0.00 -0.04 2.10 2.05 2dbgA2 GLN 47 H -0.05 0.31 -0.41 -0.55 8.47 7.78 2dbgA2 GLN 47 HA -0.05 0.02 0.32 -0.75 4.36 3.90 2dbgA2 GLN 47 HB2 -0.01 0.06 0.07 -0.04 2.15 2.23 2dbgA2 GLN 47 HB3 0.01 0.01 -0.08 -0.04 2.02 1.92 2dbgA2 GLN 47 HG2 -0.07 -0.06 -0.03 -0.04 2.40 2.20 2dbgA2 GLN 47 HG3 -0.07 0.08 -0.02 -0.04 2.39 2.33 2dbgA2 GLN 47 HE21 -0.03 -0.04 -0.28 -0.04 6.97 6.57 2dbgA2 GLN 47 HE22 -0.02 -0.02 -0.18 -0.04 7.69 7.43 2dbgA2 GLU 48 H 0.05 0.18 -0.54 -0.55 8.60 7.74 2dbgA2 GLU 48 HA 0.10 0.14 0.70 -0.75 4.29 4.47 2dbgA2 GLU 48 HB2 0.05 0.08 0.14 -0.04 2.09 2.32 2dbgA2 GLU 48 HB3 0.05 -0.02 -0.00 -0.04 1.99 1.98 2dbgA2 GLU 48 HG2 0.07 0.01 -0.02 -0.04 2.34 2.35 2dbgA2 GLU 48 HG3 0.04 0.05 0.01 -0.04 2.34 2.40 2dbgA2 GLU 49 H 0.11 0.20 -0.03 -0.55 8.60 8.33 2dbgA2 GLU 49 HA 0.07 0.07 0.54 -0.75 4.29 4.22 2dbgA2 GLU 49 HB2 0.21 -0.08 0.13 -0.04 2.09 2.31 2dbgA2 GLU 49 HB3 0.09 -0.04 0.02 -0.04 1.99 2.02 2dbgA2 GLU 49 HG2 0.05 -0.00 -0.00 -0.04 2.34 2.35 2dbgA2 GLU 49 HG3 0.07 0.21 0.04 -0.04 2.34 2.63 2dbgA2 TYR 50 H 0.33 0.66 -0.03 -0.55 8.29 8.71 2dbgA2 TYR 50 HA 0.01 -0.02 0.46 -0.75 4.56 4.25 2dbgA2 TYR 50 HB2 0.01 0.21 0.06 -0.04 3.06 3.29 2dbgA2 TYR 50 HB3 -0.01 -0.07 -0.00 -0.04 2.98 2.85 2dbgA2 TYR 50 HD2 -0.02 -0.04 -0.06 -0.04 7.15 6.99 2dbgA2 TYR 50 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.74 2dbgA2 ASN 51 H 0.03 -0.01 0.17 -0.55 8.53 8.17 2dbgA2 ASN 51 HA 0.11 0.38 0.87 -0.75 4.76 5.37 2dbgA2 ASN 51 HB2 -0.00 0.15 0.04 -0.04 2.88 3.03 2dbgA2 ASN 51 HB3 0.01 -0.25 0.07 -0.04 2.79 2.58 2dbgA2 ASN 51 HD21 0.02 -0.27 0.12 -0.04 7.03 6.86 2dbgA2 ASN 51 HD22 0.00 0.14 0.09 -0.04 7.74 7.93 2dbgA2 ARG 52 H 0.08 0.24 0.16 -0.55 8.46 8.39 2dbgA2 ARG 52 HA 0.31 0.15 0.42 -0.75 4.34 4.46 2dbgA2 ARG 52 HB2 0.08 -0.04 0.09 -0.04 1.90 1.99 2dbgA2 ARG 52 HB3 0.26 0.03 -0.04 -0.04 1.80 2.00 2dbgA2 ARG 52 HG2 -0.28 0.06 0.04 -0.04 1.67 1.45 2dbgA2 ARG 52 HG3 -0.06 -0.05 0.13 -0.04 1.67 1.64 2dbgA2 ARG 52 HD2 -0.08 -0.03 0.05 -0.04 3.22 3.12 2dbgA2 ARG 52 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 2dbgA2 ILE 53 H 0.02 0.11 -0.08 -0.55 8.25 7.75 2dbgA2 ILE 53 HA -0.00 0.14 0.46 -0.75 4.18 4.02 2dbgA2 ILE 53 HB -0.01 0.00 0.00 -0.04 1.89 1.85 2dbgA2 ILE 53 HG12 0.03 0.06 0.00 -0.04 1.49 1.54 2dbgA2 ILE 53 HG13 0.03 -0.11 0.05 -0.04 1.21 1.14 2dbgA2 ILE 53 HG23 0.01 0.02 -0.02 -0.04 0.93 0.90 2dbgA2 ILE 53 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 2dbgA2 LYS 54 H -0.02 0.02 -0.43 -0.55 8.42 7.43 2dbgA2 LYS 54 HA -0.04 0.11 0.41 -0.75 4.32 4.05 2dbgA2 LYS 54 HB2 -0.08 -0.09 0.16 -0.04 1.87 1.82 2dbgA2 LYS 54 HB3 0.08 0.14 0.12 -0.04 1.79 2.08 2dbgA2 LYS 54 HG2 -0.78 0.03 0.03 -0.04 1.46 0.70 2dbgA2 LYS 54 HG3 -0.16 0.03 -0.06 -0.04 1.46 1.23 2dbgA2 LYS 54 HD2 -0.13 0.02 0.03 -0.04 1.69 1.57 2dbgA2 LYS 54 HD3 -0.14 -0.04 0.02 -0.04 1.68 1.47 2dbgA2 LYS 54 HE2 -0.41 0.02 -0.01 -0.04 2.99 2.56 2dbgA2 LYS 54 HE3 -0.33 0.03 -0.02 -0.04 2.99 2.63 2dbgA2 ILE 55 H -0.08 0.49 -0.13 -0.55 8.25 7.99 2dbgA2 ILE 55 HA -0.02 0.04 0.35 -0.75 4.18 3.79 2dbgA2 ILE 55 HB -0.90 0.11 0.03 -0.04 1.89 1.09 2dbgA2 ILE 55 HG12 -0.07 0.28 0.05 -0.04 1.49 1.72 2dbgA2 ILE 55 HG13 -0.25 0.01 -0.04 -0.04 1.21 0.90 2dbgA2 ILE 55 HG23 -0.17 -0.01 -0.06 -0.04 0.93 0.65 2dbgA2 ILE 55 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 2dbgA2 THR 56 H -0.24 0.22 -0.58 -0.55 8.28 7.14 2dbgA2 THR 56 HA 0.03 0.06 0.44 -0.75 4.39 4.18 2dbgA2 THR 56 HB 0.01 0.14 0.05 -0.04 4.32 4.47 2dbgA2 THR 56 HG23 0.15 -0.00 -0.09 -0.04 1.22 1.24 2dbgA2 ASP 57 H -0.02 0.38 -0.27 -0.55 8.40 7.95 2dbgA2 ASP 57 HA 0.03 0.04 0.41 -0.75 4.63 4.35 2dbgA2 ASP 57 HB2 0.00 0.20 0.24 -0.04 2.71 3.11 2dbgA2 ASP 57 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.64 2dbgA2 LEU 58 H 0.03 0.29 -0.40 -0.55 8.37 7.75 2dbgA2 LEU 58 HA 0.04 0.11 0.62 -0.75 4.35 4.37 2dbgA2 LEU 58 HB2 0.05 0.11 0.06 -0.04 1.64 1.82 2dbgA2 LEU 58 HB3 0.04 0.01 0.03 -0.04 1.64 1.69 2dbgA2 LEU 58 HG 0.09 0.07 -0.01 -0.04 1.64 1.75 2dbgA2 LEU 58 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.88 2dbgA2 LEU 58 HD23 0.06 0.01 -0.07 -0.04 0.89 0.86 2dbgA2 MET 59 H 0.08 0.32 -0.14 -0.55 8.47 8.18 2dbgA2 MET 59 HA 0.28 0.02 0.37 -0.75 4.52 4.43 2dbgA2 MET 59 HB2 0.16 0.09 0.15 -0.04 2.15 2.50 2dbgA2 MET 59 HB3 0.17 -0.01 0.02 -0.04 2.03 2.17 2dbgA2 MET 59 HG2 0.18 -0.06 0.03 -0.04 2.63 2.74 2dbgA2 MET 59 HG3 0.16 0.17 0.01 -0.04 2.56 2.87 2dbgA2 MET 59 HE3 0.00 0.03 -0.01 -0.04 2.10 2.08 2dbgA2 GLU 60 H 0.10 0.27 -0.48 -0.55 8.60 7.94 2dbgA2 GLU 60 HA 0.12 0.21 0.58 -0.75 4.29 4.45 2dbgA2 GLU 60 HB2 0.09 0.00 0.06 -0.04 2.09 2.20 2dbgA2 GLU 60 HB3 0.06 0.08 0.02 -0.04 1.99 2.11 2dbgA2 GLU 60 HG2 0.08 -0.00 0.04 -0.04 2.34 2.42 2dbgA2 GLU 60 HG3 0.09 -0.13 0.03 -0.04 2.34 2.28 2dbgA2 LYS 61 H 0.05 0.16 -0.24 -0.55 8.42 7.84 2dbgA2 LYS 61 HA 0.01 0.04 0.40 -0.75 4.32 4.02 2dbgA2 LYS 61 HB2 0.01 0.01 0.22 -0.04 1.87 2.07 2dbgA2 LYS 61 HB3 -0.02 -0.02 -0.01 -0.04 1.79 1.71 2dbgA2 LYS 61 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 2dbgA2 LYS 61 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 2dbgA2 LYS 61 HD2 -0.01 0.00 0.01 -0.04 1.69 1.66 2dbgA2 LYS 61 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2dbgA2 LYS 61 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 2dbgA2 LYS 61 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 2dbgA2 LYS 62 H -0.02 0.69 0.01 -0.55 8.42 8.55 2dbgA2 LYS 62 HA -0.26 0.03 0.38 -0.75 4.32 3.72 2dbgA2 LYS 62 HB2 -0.10 0.02 0.07 -0.04 1.87 1.82 2dbgA2 LYS 62 HB3 -0.30 -0.02 -0.05 -0.04 1.79 1.38 2dbgA2 LYS 62 HG2 -1.11 -0.05 -0.12 -0.04 1.46 0.14 2dbgA2 LYS 62 HG3 -0.40 -0.00 0.03 -0.04 1.46 1.05 2dbgA2 LYS 62 HD2 -0.05 -0.04 -0.08 -0.04 1.69 1.47 2dbgA2 LYS 62 HD3 0.01 -0.12 -0.31 -0.04 1.68 1.22 2dbgA2 LYS 62 HE2 -0.13 -0.07 -0.01 -0.04 2.99 2.74 2dbgA2 LYS 62 HE3 -0.06 0.26 0.01 -0.04 2.99 3.16 2dbgA2 PHE 63 H 0.10 0.29 -0.52 -0.55 8.34 7.65 2dbgA2 PHE 63 HA 0.01 0.10 0.82 -0.75 4.62 4.79 2dbgA2 PHE 63 HB2 0.01 0.11 -0.05 -0.04 3.15 3.18 2dbgA2 PHE 63 HB3 -0.00 -0.19 -0.30 -0.04 3.06 2.52 2dbgA2 PHE 63 HD2 0.01 0.02 -0.07 -0.04 7.28 7.20 2dbgA2 PHE 63 HE2 0.01 -0.03 -0.09 -0.04 7.38 7.23 2dbgA2 PHE 63 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.20 2dbgA2 GLN 64 H 0.09 0.14 0.08 -0.55 8.47 8.24 2dbgA2 GLN 64 HA 0.10 0.25 0.93 -0.75 4.36 4.89 2dbgA2 GLN 64 HB2 0.05 -0.03 0.09 -0.04 2.15 2.22 2dbgA2 GLN 64 HB3 0.07 -0.08 0.06 -0.04 2.02 2.03 2dbgA2 GLN 64 HG2 0.05 0.34 -0.02 -0.04 2.40 2.73 2dbgA2 GLN 64 HG3 0.02 0.07 -0.06 -0.04 2.39 2.38 2dbgA2 GLN 64 HE21 0.06 -0.07 0.06 -0.04 6.97 6.98 2dbgA2 GLN 64 HE22 0.03 -0.02 0.02 -0.04 7.69 7.68 2dbgA2 GLY 65 H 0.16 0.19 0.18 -0.55 8.43 8.41 2dbgA2 GLY 65 HA2 0.35 0.05 0.38 -0.51 4.01 4.28 2dbgA2 GLY 65 HA3 0.09 0.11 0.69 -0.51 4.01 4.38 2dbgA2 VAL 66 H -0.15 0.24 0.23 -0.55 8.24 8.00 2dbgA2 VAL 66 HA -0.88 0.13 0.61 -0.75 4.13 3.23 2dbgA2 VAL 66 HB -0.25 0.00 0.08 -0.04 2.12 1.90 2dbgA2 VAL 66 HG13 -0.42 0.03 0.06 -0.04 0.97 0.60 2dbgA2 VAL 66 HG23 -0.09 0.02 0.05 -0.04 0.95 0.88 2dbgA2 ALA 67 H -0.07 0.24 -0.16 -0.55 8.40 7.86 2dbgA2 ALA 67 HA -0.07 0.05 0.31 -0.75 4.34 3.87 2dbgA2 ALA 67 HB3 0.12 0.04 -0.00 -0.04 1.41 1.53 2dbgA2 CYS 68 H -0.01 0.17 -0.76 -0.55 8.50 7.35 2dbgA2 CYS 68 HA -0.02 0.13 0.32 -0.75 4.58 4.25 2dbgA2 CYS 68 HB2 0.10 -0.05 -0.15 -0.04 2.97 2.82 2dbgA2 CYS 68 HB3 0.12 0.40 -0.05 -0.04 2.97 3.40 2dbgA2 LEU 69 H -0.13 0.20 -0.32 -0.55 8.37 7.57 2dbgA2 LEU 69 HA -0.06 0.10 0.54 -0.75 4.35 4.17 2dbgA2 LEU 69 HB2 -0.17 0.08 0.14 -0.04 1.64 1.66 2dbgA2 LEU 69 HB3 -0.07 0.03 -0.01 -0.04 1.64 1.55 2dbgA2 LEU 69 HG -0.02 -0.06 -0.04 -0.04 1.64 1.47 2dbgA2 LEU 69 HD13 -0.09 -0.00 0.06 -0.04 0.93 0.86 2dbgA2 LEU 69 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 2dbgA2 ASP 70 H -0.14 0.72 0.01 -0.55 8.40 8.44 2dbgA2 ASP 70 HA -0.10 0.03 0.35 -0.75 4.63 4.16 2dbgA2 ASP 70 HB2 -0.10 0.02 0.01 -0.04 2.71 2.59 2dbgA2 ASP 70 HB3 -0.11 0.05 0.02 -0.04 2.70 2.62 2dbgA2 LYS 71 H -0.21 0.44 -0.49 -0.55 8.42 7.61 2dbgA2 LYS 71 HA -0.22 0.05 0.43 -0.75 4.32 3.82 2dbgA2 LYS 71 HB2 -0.58 0.32 0.12 -0.04 1.87 1.69 2dbgA2 LYS 71 HB3 -0.38 0.01 -0.06 -0.04 1.79 1.32 2dbgA2 LYS 71 HG2 -0.45 -0.03 -0.01 -0.04 1.46 0.93 2dbgA2 LYS 71 HG3 -1.59 0.02 -0.05 -0.04 1.46 -0.20 2dbgA2 LYS 71 HD2 -0.21 -0.04 -0.10 -0.04 1.69 1.29 2dbgA2 LYS 71 HD3 -0.17 -0.00 -0.03 -0.04 1.68 1.43 2dbgA2 LYS 71 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.82 2dbgA2 LYS 71 HE3 -0.07 0.03 -0.05 -0.04 2.99 2.85 2dbgA2 LEU 72 H -0.14 0.34 -0.22 -0.55 8.37 7.80 2dbgA2 LEU 72 HA -0.12 0.02 0.39 -0.75 4.35 3.89 2dbgA2 LEU 72 HB2 -0.10 0.10 0.15 -0.04 1.64 1.75 2dbgA2 LEU 72 HB3 -0.12 0.09 0.08 -0.04 1.64 1.66 2dbgA2 LEU 72 HG -0.20 -0.04 -0.06 -0.04 1.64 1.30 2dbgA2 LEU 72 HD13 -0.30 -0.02 -0.03 -0.04 0.93 0.53 2dbgA2 LEU 72 HD23 -0.26 0.01 -0.02 -0.04 0.89 0.58 2dbgA2 ILE 73 H -0.11 0.54 -0.22 -0.55 8.25 7.92 2dbgA2 ILE 73 HA -0.09 0.08 0.35 -0.75 4.18 3.76 2dbgA2 ILE 73 HB -0.08 0.05 0.01 -0.04 1.89 1.83 2dbgA2 ILE 73 HG12 -0.07 -0.03 -0.05 -0.04 1.49 1.30 2dbgA2 ILE 73 HG13 -0.08 0.14 0.03 -0.04 1.21 1.25 2dbgA2 ILE 73 HG23 -0.06 -0.00 -0.09 -0.04 0.93 0.74 2dbgA2 ILE 73 HD13 -0.06 -0.03 -0.29 -0.04 0.88 0.45 2dbgA2 GLU 74 H -0.10 0.49 -0.26 -0.55 8.60 8.19 2dbgA2 GLU 74 HA -0.06 0.00 0.36 -0.75 4.29 3.84 2dbgA2 GLU 74 HB2 -0.08 0.17 0.16 -0.04 2.09 2.30 2dbgA2 GLU 74 HB3 -0.09 0.05 0.11 -0.04 1.99 2.02 2dbgA2 GLU 74 HG2 -0.05 -0.02 -0.09 -0.04 2.34 2.14 2dbgA2 GLU 74 HG3 -0.05 -0.04 0.04 -0.04 2.34 2.25 2dbgA2 LEU 75 H -0.09 0.39 -0.39 -0.55 8.37 7.73 2dbgA2 LEU 75 HA -0.06 0.10 0.64 -0.75 4.35 4.28 2dbgA2 LEU 75 HB2 -0.08 0.06 0.05 -0.04 1.64 1.64 2dbgA2 LEU 75 HB3 -0.06 -0.07 0.03 -0.04 1.64 1.50 2dbgA2 LEU 75 HG -0.09 0.27 0.05 -0.04 1.64 1.84 2dbgA2 LEU 75 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.73 2dbgA2 LEU 75 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 2dbgA2 ALA 76 H -0.09 0.44 -0.24 -0.55 8.40 7.96 2dbgA2 ALA 76 HA -0.09 0.08 0.65 -0.75 4.34 4.23 2dbgA2 ALA 76 HB3 -0.13 -0.02 0.11 -0.04 1.41 1.33 2dbgA2 LYS 77 H -0.06 0.17 -0.81 -0.55 8.42 7.16 2dbgA2 LYS 77 HA -0.06 0.09 0.62 -0.75 4.32 4.21 2dbgA2 LYS 77 HB2 -0.05 0.20 0.06 -0.04 1.87 2.03 2dbgA2 LYS 77 HB3 -0.04 -0.08 -0.08 -0.04 1.79 1.55 2dbgA2 LYS 77 HG2 -0.04 -0.10 -0.00 -0.04 1.46 1.28 2dbgA2 LYS 77 HG3 -0.05 0.07 -0.07 -0.04 1.46 1.37 2dbgA2 LYS 77 HD2 -0.05 -0.03 -0.16 -0.04 1.69 1.41 2dbgA2 LYS 77 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 2dbgA2 LYS 77 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 2dbgA2 LYS 77 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.85 2dbgA2 ASP 78 H -0.04 0.20 -0.14 -0.55 8.40 7.87 2dbgA2 ASP 78 HA -0.02 0.13 0.58 -0.75 4.63 4.56 2dbgA2 ASP 78 HB2 -0.03 0.06 0.16 -0.04 2.71 2.85 2dbgA2 ASP 78 HB3 -0.02 -0.02 0.18 -0.04 2.70 2.80 2dbgA2 MET 79 H -0.04 0.52 -0.74 -0.55 8.47 7.66 2dbgA2 MET 79 HA 0.01 0.20 0.80 -0.75 4.52 4.78 2dbgA2 MET 79 HB2 -0.15 0.12 0.04 -0.04 2.15 2.12 2dbgA2 MET 79 HB3 -0.16 -0.14 0.04 -0.04 2.03 1.73 2dbgA2 MET 79 HG2 -0.04 0.24 -0.63 -0.04 2.63 2.15 2dbgA2 MET 79 HG3 -0.10 -0.01 -0.35 -0.04 2.56 2.07 2dbgA2 MET 79 HE3 -0.04 0.03 -0.03 -0.04 2.10 2.02 2dbgA2 PRO 80 HA 0.01 0.12 0.34 -0.51 4.44 4.39 2dbgA2 PRO 80 HB2 0.05 0.01 -0.00 -0.04 2.28 2.30 2dbgA2 PRO 80 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 2dbgA2 PRO 80 HG2 0.04 0.06 0.04 -0.04 2.03 2.13 2dbgA2 PRO 80 HG3 0.02 0.08 0.03 -0.04 2.03 2.11 2dbgA2 PRO 80 HD2 0.07 0.10 0.12 -0.04 3.68 3.93 2dbgA2 PRO 80 HD3 0.02 0.21 -0.22 -0.04 3.65 3.62 2dbgA2 SER 81 H 0.12 0.12 -0.35 -0.55 8.46 7.80 2dbgA2 SER 81 HA 0.08 0.12 0.48 -0.75 4.49 4.42 2dbgA2 SER 81 HB2 0.32 0.02 0.07 -0.04 3.95 4.32 2dbgA2 SER 81 HB3 0.47 0.01 -0.04 -0.04 3.93 4.33 2dbgA2 LEU 82 H -0.09 0.33 -0.34 -0.55 8.37 7.73 2dbgA2 LEU 82 HA -0.09 0.10 0.78 -0.75 4.35 4.39 2dbgA2 LEU 82 HB2 -0.23 0.20 0.16 -0.04 1.64 1.73 2dbgA2 LEU 82 HB3 -0.18 -0.06 0.24 -0.04 1.64 1.60 2dbgA2 LEU 82 HG -1.21 -0.11 -0.07 -0.04 1.64 0.22 2dbgA2 LEU 82 HD13 -0.48 0.03 0.02 -0.04 0.93 0.46 2dbgA2 LEU 82 HD23 -0.17 -0.01 0.04 -0.04 0.89 0.71 2dbgA2 LYS 83 H -0.02 0.35 -0.66 -0.55 8.42 7.53 2dbgA2 LYS 83 HA -0.03 0.13 0.46 -0.75 4.32 4.12 2dbgA2 LYS 83 HB2 -0.01 0.32 0.18 -0.04 1.87 2.33 2dbgA2 LYS 83 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 2dbgA2 LYS 83 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 2dbgA2 LYS 83 HG3 -0.01 0.02 0.07 -0.04 1.46 1.49 2dbgA2 LYS 83 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 2dbgA2 LYS 83 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 2dbgA2 LYS 83 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 2dbgA2 LYS 83 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 2dbgA2 ASN 84 H -0.01 0.18 -0.14 -0.55 8.53 8.01 2dbgA2 ASN 84 HA -0.01 0.14 0.58 -0.75 4.76 4.71 2dbgA2 ASN 84 HB2 0.00 0.03 0.11 -0.04 2.88 2.98 2dbgA2 ASN 84 HB3 -0.00 0.05 -0.01 -0.04 2.79 2.79 2dbgA2 ASN 84 HD21 0.00 -0.00 0.01 -0.04 7.03 6.99 2dbgA2 ASN 84 HD22 0.00 0.02 0.02 -0.04 7.74 7.73 2dbgA2 LEU 85 H -0.03 0.05 -0.27 -0.55 8.37 7.57 2dbgA2 LEU 85 HA -0.02 0.11 0.48 -0.75 4.35 4.16 2dbgA2 LEU 85 HB2 -0.04 -0.02 0.10 -0.04 1.64 1.64 2dbgA2 LEU 85 HB3 -0.08 0.09 0.10 -0.04 1.64 1.71 2dbgA2 LEU 85 HG -0.05 0.03 -0.11 -0.04 1.64 1.47 2dbgA2 LEU 85 HD13 -0.02 0.00 -0.14 -0.04 0.93 0.73 2dbgA2 LEU 85 HD23 -0.11 0.03 -0.07 -0.04 0.89 0.70 2dbgA2 VAL 86 H -0.06 0.58 -0.03 -0.55 8.24 8.19 2dbgA2 VAL 86 HA -0.06 0.05 0.38 -0.75 4.13 3.76 2dbgA2 VAL 86 HB -0.04 0.01 0.10 -0.04 2.12 2.14 2dbgA2 VAL 86 HG13 -0.05 -0.01 -0.01 -0.04 0.97 0.86 2dbgA2 VAL 86 HG23 -0.08 0.01 0.12 -0.04 0.95 0.96 2dbgA2 ASN 87 H -0.03 0.27 -0.46 -0.55 8.53 7.77 2dbgA2 ASN 87 HA -0.02 0.05 0.44 -0.75 4.76 4.47 2dbgA2 ASN 87 HB2 -0.01 0.30 0.21 -0.04 2.88 3.33 2dbgA2 ASN 87 HB3 -0.01 0.02 0.11 -0.04 2.79 2.87 2dbgA2 ASN 87 HD21 -0.01 -0.02 -0.29 -0.04 7.03 6.68 2dbgA2 ASN 87 HD22 -0.00 0.00 -0.03 -0.04 7.74 7.66 2dbgA2 ASN 88 H -0.01 0.47 -0.09 -0.55 8.53 8.34 2dbgA2 ASN 88 HA 0.00 0.00 0.39 -0.75 4.76 4.39 2dbgA2 ASN 88 HB2 -0.00 0.17 0.20 -0.04 2.88 3.21 2dbgA2 ASN 88 HB3 -0.00 0.08 0.02 -0.04 2.79 2.84 2dbgA2 ASN 88 HD21 0.00 0.02 0.04 -0.04 7.03 7.05 2dbgA2 ASN 88 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 2dbgA2 LEU 89 H -0.02 0.41 -0.48 -0.55 8.37 7.74 2dbgA2 LEU 89 HA 0.00 0.05 0.50 -0.75 4.35 4.14 2dbgA2 LEU 89 HB2 -0.04 0.13 0.18 -0.04 1.64 1.87 2dbgA2 LEU 89 HB3 -0.04 -0.08 -0.05 -0.04 1.64 1.43 2dbgA2 LEU 89 HG -0.03 0.11 0.10 -0.04 1.64 1.78 2dbgA2 LEU 89 HD13 -0.08 -0.05 -0.06 -0.04 0.93 0.70 2dbgA2 LEU 89 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2dbgA2 ARG 90 H -0.02 0.67 -0.03 -0.55 8.46 8.52 2dbgA2 ARG 90 HA -0.02 0.02 0.48 -0.75 4.34 4.06 2dbgA2 ARG 90 HB2 -0.03 0.04 0.12 -0.04 1.90 1.99 2dbgA2 ARG 90 HB3 -0.02 0.05 0.18 -0.04 1.80 1.97 2dbgA2 ARG 90 HG2 -0.01 -0.03 -0.19 -0.04 1.67 1.39 2dbgA2 ARG 90 HG3 -0.03 -0.03 -0.00 -0.04 1.67 1.57 2dbgA2 ARG 90 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2dbgA2 ARG 90 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 2dbgA2 LYS 91 H -0.00 0.86 0.04 -0.55 8.42 8.76 2dbgA2 LYS 91 HA 0.00 0.03 0.39 -0.75 4.32 3.99 2dbgA2 LYS 91 HB2 -0.00 0.20 0.11 -0.04 1.87 2.14 2dbgA2 LYS 91 HB3 0.01 0.00 -0.04 -0.04 1.79 1.72 2dbgA2 LYS 91 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.38 2dbgA2 LYS 91 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 2dbgA2 LYS 91 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.63 2dbgA2 LYS 91 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 2dbgA2 LYS 91 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2dbgA2 LYS 91 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2dbgA2 GLU 92 H 0.01 0.35 -0.50 -0.55 8.60 7.92 2dbgA2 GLU 92 HA 0.03 0.01 0.49 -0.75 4.29 4.07 2dbgA2 GLU 92 HB2 0.03 0.21 0.25 -0.04 2.09 2.54 2dbgA2 GLU 92 HB3 0.05 -0.11 -0.00 -0.04 1.99 1.89 2dbgA2 GLU 92 HG2 0.02 -0.05 0.09 -0.04 2.34 2.36 2dbgA2 GLU 92 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 2dbgA2 LYS 93 H 0.04 0.51 -0.15 -0.55 8.42 8.26 2dbgA2 LYS 93 HA 0.20 -0.02 0.38 -0.75 4.32 4.12 2dbgA2 LYS 93 HB2 -0.01 0.06 0.15 -0.04 1.87 2.04 2dbgA2 LYS 93 HB3 -0.01 0.11 0.10 -0.04 1.79 1.95 2dbgA2 LYS 93 HG2 -0.11 -0.03 0.11 -0.04 1.46 1.38 2dbgA2 LYS 93 HG3 -0.18 -0.08 0.05 -0.04 1.46 1.21 2dbgA2 LYS 93 HD2 -0.01 0.11 -0.47 -0.04 1.69 1.28 2dbgA2 LYS 93 HD3 -0.09 -0.09 -0.05 -0.04 1.68 1.42 2dbgA2 LYS 93 HE2 -0.08 -0.08 -0.05 -0.04 2.99 2.74 2dbgA2 LYS 93 HE3 -0.06 0.04 -0.05 -0.04 2.99 2.88 2dbgA2 SER 94 H 0.03 0.31 -0.53 -0.55 8.46 7.72 2dbgA2 SER 94 HA 0.03 0.07 0.47 -0.75 4.49 4.31 2dbgA2 SER 94 HB2 0.01 0.06 -0.00 -0.04 3.95 3.98 2dbgA2 SER 94 HB3 0.01 -0.07 0.02 -0.04 3.93 3.86 2dbgA2 LYS 95 H 0.04 0.29 -0.27 -0.55 8.42 7.92 2dbgA2 LYS 95 HA 0.02 0.01 0.44 -0.75 4.32 4.04 2dbgA2 LYS 95 HB2 0.02 0.25 0.26 -0.04 1.87 2.35 2dbgA2 LYS 95 HB3 0.02 -0.04 0.09 -0.04 1.79 1.82 2dbgA2 LYS 95 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 2dbgA2 LYS 95 HG3 0.01 -0.05 0.04 -0.04 1.46 1.43 2dbgA2 LYS 95 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 2dbgA2 LYS 95 HD3 0.01 0.12 0.03 -0.04 1.68 1.80 2dbgA2 LYS 95 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2dbgA2 LYS 95 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 2dbgA2 VAL 96 H 0.05 0.57 -0.06 -0.55 8.24 8.26 2dbgA2 VAL 96 HA 0.00 -0.01 0.47 -0.75 4.13 3.83 2dbgA2 VAL 96 HB -0.09 -0.06 0.13 -0.04 2.12 2.05 2dbgA2 VAL 96 HG13 -0.02 -0.00 0.02 -0.04 0.97 0.92 2dbgA2 VAL 96 HG23 0.12 0.06 0.05 -0.04 0.95 1.14 2dbgA2 ALA 97 H 0.02 0.54 0.20 -0.55 8.40 8.61 2dbgA2 ALA 97 HA 0.05 0.12 0.64 -0.75 4.34 4.40 2dbgA2 ALA 97 HB3 0.04 0.01 -0.06 -0.04 1.41 1.36 2dbgA2 SER 98 H 0.00 0.05 0.07 -0.55 8.46 8.03 2dbgA2 SER 98 HA 0.01 0.06 0.58 -0.75 4.49 4.38 2dbgA2 SER 98 HB2 -0.00 0.01 0.04 -0.04 3.95 3.96 2dbgA2 SER 98 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 2dbgA2 GLY 99 H 0.01 0.06 0.21 -0.55 8.43 8.16 2dbgA2 GLY 99 HA2 0.00 -0.01 0.38 -0.51 4.01 3.87 2dbgA2 GLY 99 HA3 0.00 0.09 0.58 -0.51 4.01 4.17 2dbgA2 PRO 100 HA 0.02 0.15 0.35 -0.51 4.44 4.45 2dbgA2 PRO 100 HB2 0.01 -0.12 0.08 -0.04 2.28 2.21 2dbgA2 PRO 100 HB3 0.01 0.17 0.11 -0.04 2.02 2.27 2dbgA2 PRO 100 HG2 0.01 -0.06 0.04 -0.04 2.03 1.98 2dbgA2 PRO 100 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 2dbgA2 PRO 100 HD2 0.01 0.03 0.25 -0.04 3.68 3.93 2dbgA2 PRO 100 HD3 0.01 0.19 0.22 -0.04 3.65 4.03 2dbgA2 SER 101 H 0.01 0.19 0.04 -0.55 8.46 8.16 2dbgA2 SER 101 HA 0.01 0.21 0.76 -0.75 4.49 4.72 2dbgA2 SER 101 HB2 0.01 0.01 0.18 -0.04 3.95 4.11 2dbgA2 SER 101 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 2dbgA2 SER 102 H 0.01 0.05 -0.54 -0.55 8.46 7.43 2dbgA2 SER 102 HA 0.01 -0.07 0.31 -0.75 4.49 3.99 2dbgA2 SER 102 HB2 0.01 -0.01 -0.30 -0.04 3.95 3.60 2dbgA2 SER 102 HB3 0.00 0.10 0.23 -0.04 3.93 4.22 2dbgA2 GLY 103 H 0.01 0.05 -0.02 -0.55 8.43 7.92 2dbgA2 GLY 103 HA2 0.00 0.05 0.14 -0.51 4.01 3.69 2dbgA2 GLY 103 HA3 0.01 0.31 0.68 -0.51 4.01 4.50