============================================================================= 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 -4.219 9.483 3.175 -99.200 -91.000 PHE 21 1.000 -1.308 -5.809 3.703 -99.200 -91.000 TYR 27 0.840 -7.583 -17.371 -4.825 -99.200 -91.000 HIS 28 0.900 -7.739 -12.700 -2.819 -99.200 -91.000 PHE 29 1.000 -1.777 -12.079 4.893 -99.200 -91.000 TYR 38 0.840 11.810 -7.984 -7.847 -99.200 -91.000 TYR 50 0.840 8.793 -9.178 8.414 -99.200 -91.000 PHE 63 1.000 5.358 1.180 -2.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbgA12 GLY 1 HA2 -0.00 -0.14 0.18 -0.51 4.01 3.54 2dbgA12 GLY 1 HA3 -0.00 0.01 0.12 -0.51 4.01 3.63 2dbgA12 SER 2 H -0.00 -0.07 0.03 -0.55 8.46 7.87 2dbgA12 SER 2 HA -0.00 0.21 0.72 -0.75 4.49 4.66 2dbgA12 SER 2 HB2 -0.00 -0.08 -0.04 -0.04 3.95 3.79 2dbgA12 SER 2 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.83 2dbgA12 SER 3 H -0.00 -0.04 0.11 -0.55 8.46 7.98 2dbgA12 SER 3 HA -0.00 0.12 0.45 -0.75 4.49 4.30 2dbgA12 SER 3 HB2 -0.00 0.01 -0.05 -0.04 3.95 3.87 2dbgA12 SER 3 HB3 -0.00 0.16 0.17 -0.04 3.93 4.21 2dbgA12 GLY 4 H -0.00 0.10 0.08 -0.55 8.43 8.06 2dbgA12 GLY 4 HA2 -0.01 0.25 0.88 -0.51 4.01 4.62 2dbgA12 GLY 4 HA3 -0.01 0.07 0.39 -0.51 4.01 3.94 2dbgA12 SER 5 H -0.01 0.25 -0.33 -0.55 8.46 7.83 2dbgA12 SER 5 HA -0.01 0.22 0.87 -0.75 4.49 4.82 2dbgA12 SER 5 HB2 -0.01 -0.05 0.12 -0.04 3.95 3.97 2dbgA12 SER 5 HB3 -0.01 0.10 0.02 -0.04 3.93 3.99 2dbgA12 SER 6 H -0.02 0.34 0.09 -0.55 8.46 8.33 2dbgA12 SER 6 HA -0.01 0.07 0.50 -0.75 4.49 4.30 2dbgA12 SER 6 HB2 -0.01 0.00 -0.11 -0.04 3.95 3.79 2dbgA12 SER 6 HB3 -0.01 -0.06 0.02 -0.04 3.93 3.84 2dbgA12 GLY 7 H -0.01 0.10 0.02 -0.55 8.43 7.99 2dbgA12 GLY 7 HA2 -0.01 -0.05 0.30 -0.51 4.01 3.74 2dbgA12 GLY 7 HA3 -0.03 0.25 0.86 -0.51 4.01 4.59 2dbgA12 MET 8 H -0.00 0.04 0.11 -0.55 8.47 8.07 2dbgA12 MET 8 HA 0.00 0.28 0.90 -0.75 4.52 4.95 2dbgA12 MET 8 HB2 0.00 0.05 0.01 -0.04 2.15 2.17 2dbgA12 MET 8 HB3 0.00 0.06 -0.02 -0.04 2.03 2.03 2dbgA12 MET 8 HG2 0.00 -0.06 0.07 -0.04 2.63 2.60 2dbgA12 MET 8 HG3 0.00 -0.07 0.10 -0.04 2.56 2.55 2dbgA12 MET 8 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 2dbgA12 VAL 9 H 0.01 -0.01 0.04 -0.55 8.24 7.73 2dbgA12 VAL 9 HA 0.02 0.22 0.94 -0.75 4.13 4.55 2dbgA12 VAL 9 HB 0.01 -0.00 0.23 -0.04 2.12 2.32 2dbgA12 VAL 9 HG13 0.02 0.01 -0.03 -0.04 0.97 0.93 2dbgA12 VAL 9 HG23 0.01 0.02 -0.07 -0.04 0.95 0.86 2dbgA12 ASN 10 H 0.03 0.26 -0.12 -0.55 8.53 8.15 2dbgA12 ASN 10 HA 0.08 -0.00 0.40 -0.75 4.76 4.48 2dbgA12 ASN 10 HB2 0.05 0.11 -0.43 -0.04 2.88 2.57 2dbgA12 ASN 10 HB3 0.08 -0.15 0.09 -0.04 2.79 2.77 2dbgA12 ASN 10 HD21 0.20 -0.22 0.03 -0.04 7.03 7.00 2dbgA12 ASN 10 HD22 0.13 0.03 0.07 -0.04 7.74 7.92 2dbgA12 GLU 11 H -0.01 0.17 0.12 -0.55 8.60 8.33 2dbgA12 GLU 11 HA -0.04 0.17 0.68 -0.75 4.29 4.34 2dbgA12 GLU 11 HB2 -0.12 0.06 0.05 -0.04 2.09 2.03 2dbgA12 GLU 11 HB3 -0.37 0.06 0.04 -0.04 1.99 1.68 2dbgA12 GLU 11 HG2 -0.13 -0.06 -0.00 -0.04 2.34 2.11 2dbgA12 GLU 11 HG3 -0.08 0.02 0.06 -0.04 2.34 2.30 2dbgA12 TYR 12 H -0.00 0.05 0.06 -0.55 8.29 7.85 2dbgA12 TYR 12 HA 0.03 0.18 0.38 -0.75 4.56 4.39 2dbgA12 TYR 12 HB2 0.03 -0.03 0.00 -0.04 3.06 3.02 2dbgA12 TYR 12 HB3 0.03 0.08 -0.04 -0.04 2.98 3.01 2dbgA12 TYR 12 HD2 0.02 -0.04 0.04 -0.04 7.15 7.12 2dbgA12 TYR 12 HE2 0.01 0.07 0.04 -0.04 6.85 6.93 2dbgA12 LYS 13 H 0.14 0.04 -0.41 -0.55 8.42 7.64 2dbgA12 LYS 13 HA 0.12 0.13 0.36 -0.75 4.32 4.18 2dbgA12 LYS 13 HB2 0.09 -0.04 0.03 -0.04 1.87 1.90 2dbgA12 LYS 13 HB3 0.06 0.15 -0.04 -0.04 1.79 1.92 2dbgA12 LYS 13 HG2 0.08 -0.04 -0.03 -0.04 1.46 1.43 2dbgA12 LYS 13 HG3 0.07 0.01 -0.02 -0.04 1.46 1.48 2dbgA12 LYS 13 HD2 0.04 0.02 -0.04 -0.04 1.69 1.67 2dbgA12 LYS 13 HD3 0.04 0.05 -0.08 -0.04 1.68 1.65 2dbgA12 LYS 13 HE2 0.04 -0.07 -0.15 -0.04 2.99 2.78 2dbgA12 LYS 13 HE3 0.03 0.02 -0.22 -0.04 2.99 2.78 2dbgA12 LYS 14 H 0.05 0.21 -0.39 -0.55 8.42 7.73 2dbgA12 LYS 14 HA 0.04 0.03 0.40 -0.75 4.32 4.03 2dbgA12 LYS 14 HB2 0.01 0.10 0.16 -0.04 1.87 2.10 2dbgA12 LYS 14 HB3 0.01 0.03 -0.05 -0.04 1.79 1.73 2dbgA12 LYS 14 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 2dbgA12 LYS 14 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 2dbgA12 LYS 14 HD2 0.01 0.10 0.05 -0.04 1.69 1.81 2dbgA12 LYS 14 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 2dbgA12 LYS 14 HE2 0.00 0.03 -0.01 -0.04 2.99 2.98 2dbgA12 LYS 14 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 2dbgA12 ILE 15 H 0.05 0.32 -0.44 -0.55 8.25 7.63 2dbgA12 ILE 15 HA 0.03 -0.01 0.44 -0.75 4.18 3.89 2dbgA12 ILE 15 HB 0.07 0.13 0.01 -0.04 1.89 2.07 2dbgA12 ILE 15 HG12 -0.01 -0.03 -0.03 -0.04 1.49 1.39 2dbgA12 ILE 15 HG13 -0.01 0.20 0.07 -0.04 1.21 1.42 2dbgA12 ILE 15 HG23 0.03 0.02 -0.04 -0.04 0.93 0.90 2dbgA12 ILE 15 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.66 2dbgA12 LEU 16 H 0.10 0.28 -0.38 -0.55 8.37 7.83 2dbgA12 LEU 16 HA 0.10 0.15 0.30 -0.75 4.35 4.14 2dbgA12 LEU 16 HB2 0.14 0.06 0.01 -0.04 1.64 1.81 2dbgA12 LEU 16 HB3 0.17 0.06 0.01 -0.04 1.64 1.85 2dbgA12 LEU 16 HG 0.41 -0.10 -0.01 -0.04 1.64 1.90 2dbgA12 LEU 16 HD13 0.08 0.05 -0.06 -0.04 0.93 0.96 2dbgA12 LEU 16 HD23 0.23 -0.01 -0.06 -0.04 0.89 1.01 2dbgA12 LEU 17 H 0.12 0.28 -0.46 -0.55 8.37 7.76 2dbgA12 LEU 17 HA 0.24 0.05 0.59 -0.75 4.35 4.47 2dbgA12 LEU 17 HB2 0.09 0.05 0.05 -0.04 1.64 1.78 2dbgA12 LEU 17 HB3 0.07 0.01 0.17 -0.04 1.64 1.86 2dbgA12 LEU 17 HG 0.08 -0.01 -0.23 -0.04 1.64 1.44 2dbgA12 LEU 17 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 2dbgA12 LEU 17 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 2dbgA12 LEU 18 H 0.07 0.43 0.08 -0.55 8.37 8.40 2dbgA12 LEU 18 HA 0.05 0.03 0.41 -0.75 4.35 4.09 2dbgA12 LEU 18 HB2 0.03 0.19 0.19 -0.04 1.64 2.01 2dbgA12 LEU 18 HB3 0.03 0.04 -0.04 -0.04 1.64 1.62 2dbgA12 LEU 18 HG 0.03 -0.05 0.04 -0.04 1.64 1.62 2dbgA12 LEU 18 HD13 0.02 0.01 0.00 -0.04 0.93 0.91 2dbgA12 LEU 18 HD23 0.02 0.00 0.01 -0.04 0.89 0.89 2dbgA12 LYS 19 H 0.05 0.18 -0.12 -0.55 8.42 7.97 2dbgA12 LYS 19 HA 0.02 0.11 0.63 -0.75 4.32 4.32 2dbgA12 LYS 19 HB2 0.02 0.10 0.22 -0.04 1.87 2.17 2dbgA12 LYS 19 HB3 0.01 -0.04 0.15 -0.04 1.79 1.86 2dbgA12 LYS 19 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.42 2dbgA12 LYS 19 HG3 0.01 -0.02 -0.14 -0.04 1.46 1.28 2dbgA12 LYS 19 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 2dbgA12 LYS 19 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 2dbgA12 LYS 19 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 2dbgA12 LYS 19 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 2dbgA12 GLY 20 H 0.06 0.20 -0.98 -0.55 8.43 7.16 2dbgA12 GLY 20 HA2 -0.06 0.10 0.51 -0.51 4.01 4.05 2dbgA12 GLY 20 HA3 0.00 0.24 0.30 -0.51 4.01 4.04 2dbgA12 PHE 21 H 0.29 0.55 0.24 -0.55 8.34 8.87 2dbgA12 PHE 21 HA 0.19 0.02 0.41 -0.75 4.62 4.49 2dbgA12 PHE 21 HB2 0.14 0.04 0.17 -0.04 3.15 3.46 2dbgA12 PHE 21 HB3 0.35 -0.08 0.08 -0.04 3.06 3.37 2dbgA12 PHE 21 HD2 0.18 0.11 0.07 -0.04 7.28 7.60 2dbgA12 PHE 21 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 2dbgA12 PHE 21 HZ 0.04 0.02 -0.10 -0.04 7.32 7.24 2dbgA12 GLU 22 H 0.20 0.56 -0.04 -0.55 8.60 8.77 2dbgA12 GLU 22 HA 0.06 -0.03 0.43 -0.75 4.29 4.00 2dbgA12 GLU 22 HB2 0.07 0.26 0.31 -0.04 2.09 2.69 2dbgA12 GLU 22 HB3 0.04 -0.04 0.07 -0.04 1.99 2.02 2dbgA12 GLU 22 HG2 0.10 -0.12 -0.06 -0.04 2.34 2.22 2dbgA12 GLU 22 HG3 0.08 -0.11 -0.53 -0.04 2.34 1.73 2dbgA12 LEU 23 H 0.05 0.15 -0.58 -0.55 8.37 7.45 2dbgA12 LEU 23 HA 0.01 0.16 0.82 -0.75 4.35 4.58 2dbgA12 LEU 23 HB2 0.01 0.02 0.06 -0.04 1.64 1.68 2dbgA12 LEU 23 HB3 -0.00 -0.08 0.18 -0.04 1.64 1.70 2dbgA12 LEU 23 HG 0.01 0.05 -0.13 -0.04 1.64 1.54 2dbgA12 LEU 23 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2dbgA12 LEU 23 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 2dbgA12 MET 24 H 0.02 0.39 -0.43 -0.55 8.47 7.90 2dbgA12 MET 24 HA 0.04 0.11 0.94 -0.75 4.52 4.86 2dbgA12 MET 24 HB2 0.08 0.15 0.02 -0.04 2.15 2.35 2dbgA12 MET 24 HB3 0.21 -0.01 0.01 -0.04 2.03 2.19 2dbgA12 MET 24 HG2 0.20 -0.21 0.12 -0.04 2.63 2.70 2dbgA12 MET 24 HG3 -0.01 0.07 0.02 -0.04 2.56 2.60 2dbgA12 MET 24 HE3 -0.33 0.02 -0.15 -0.04 2.10 1.60 2dbgA12 ASP 25 H 0.23 0.09 0.18 -0.55 8.40 8.36 2dbgA12 ASP 25 HA 0.04 0.34 0.95 -0.75 4.63 5.20 2dbgA12 ASP 25 HB2 0.16 0.12 0.04 -0.04 2.71 2.99 2dbgA12 ASP 25 HB3 0.21 -0.18 0.06 -0.04 2.70 2.75 2dbgA12 ASP 26 H 0.06 0.28 0.19 -0.55 8.40 8.39 2dbgA12 ASP 26 HA 0.20 0.10 0.41 -0.75 4.63 4.59 2dbgA12 ASP 26 HB2 0.09 0.06 0.07 -0.04 2.71 2.89 2dbgA12 ASP 26 HB3 0.06 0.08 0.14 -0.04 2.70 2.95 2dbgA12 TYR 27 H 0.15 0.07 -0.27 -0.55 8.29 7.69 2dbgA12 TYR 27 HA -0.09 0.13 0.37 -0.75 4.56 4.22 2dbgA12 TYR 27 HB2 -0.12 0.02 0.09 -0.04 3.06 3.01 2dbgA12 TYR 27 HB3 -0.44 -0.03 -0.00 -0.04 2.98 2.47 2dbgA12 TYR 27 HD2 -0.55 -0.02 -0.03 -0.04 7.15 6.51 2dbgA12 TYR 27 HE2 -0.06 0.01 0.01 -0.04 6.85 6.77 2dbgA12 HIS 28 H 0.14 0.22 -0.35 -0.55 8.41 7.87 2dbgA12 HIS 28 HA -0.07 0.22 0.94 -0.75 4.63 4.97 2dbgA12 HIS 28 HB2 0.09 0.04 0.07 -0.04 3.26 3.43 2dbgA12 HIS 28 HB3 0.02 0.04 0.07 -0.04 3.20 3.28 2dbgA12 HIS 28 HD2 0.03 0.07 -0.03 -0.04 6.97 6.99 2dbgA12 HIS 28 HE1 0.16 0.06 -0.09 -0.04 7.75 7.83 2dbgA12 PHE 29 H 0.32 0.67 0.20 -0.55 8.34 8.98 2dbgA12 PHE 29 HA 0.12 0.03 0.36 -0.75 4.62 4.37 2dbgA12 PHE 29 HB2 0.10 0.13 -0.16 -0.04 3.15 3.18 2dbgA12 PHE 29 HB3 0.07 0.03 -0.04 -0.04 3.06 3.08 2dbgA12 PHE 29 HD2 0.13 -0.00 -0.05 -0.04 7.28 7.32 2dbgA12 PHE 29 HE2 0.25 0.03 -0.01 -0.04 7.38 7.61 2dbgA12 PHE 29 HZ 0.09 -0.13 -0.05 -0.04 7.32 7.19 2dbgA12 THR 30 H 0.11 0.29 -0.49 -0.55 8.28 7.64 2dbgA12 THR 30 HA 0.00 0.13 0.55 -0.75 4.39 4.32 2dbgA12 THR 30 HB -0.02 0.07 -0.02 -0.04 4.32 4.30 2dbgA12 THR 30 HG23 -0.00 -0.00 -0.03 -0.04 1.22 1.14 2dbgA12 SER 31 H -0.02 0.14 -0.28 -0.55 8.46 7.76 2dbgA12 SER 31 HA -0.04 0.11 0.56 -0.75 4.49 4.36 2dbgA12 SER 31 HB2 -0.12 0.07 0.18 -0.04 3.95 4.05 2dbgA12 SER 31 HB3 -0.01 0.03 0.13 -0.04 3.93 4.04 2dbgA12 ILE 32 H 0.01 0.75 0.06 -0.55 8.25 8.52 2dbgA12 ILE 32 HA 0.00 0.08 0.40 -0.75 4.18 3.90 2dbgA12 ILE 32 HB 0.01 0.01 0.05 -0.04 1.89 1.91 2dbgA12 ILE 32 HG12 0.05 0.17 0.04 -0.04 1.49 1.71 2dbgA12 ILE 32 HG13 -0.04 -0.01 -0.07 -0.04 1.21 1.05 2dbgA12 ILE 32 HG23 0.03 0.00 -0.11 -0.04 0.93 0.81 2dbgA12 ILE 32 HD13 -0.03 0.00 -0.08 -0.04 0.88 0.74 2dbgA12 LYS 33 H -0.09 0.36 -0.23 -0.55 8.42 7.91 2dbgA12 LYS 33 HA -0.05 -0.00 0.30 -0.75 4.32 3.81 2dbgA12 LYS 33 HB2 -0.14 0.15 0.10 -0.04 1.87 1.94 2dbgA12 LYS 33 HB3 -0.12 -0.05 -0.02 -0.04 1.79 1.56 2dbgA12 LYS 33 HG2 -0.26 -0.11 0.00 -0.04 1.46 1.06 2dbgA12 LYS 33 HG3 -0.62 0.21 0.13 -0.04 1.46 1.14 2dbgA12 LYS 33 HD2 -0.17 -0.08 0.01 -0.04 1.69 1.42 2dbgA12 LYS 33 HD3 -0.44 -0.06 -0.04 -0.04 1.68 1.10 2dbgA12 LYS 33 HE2 -0.20 0.09 -0.02 -0.04 2.99 2.81 2dbgA12 LYS 33 HE3 -0.07 -0.08 -0.01 -0.04 2.99 2.78 2dbgA12 SER 34 H -0.03 0.18 -0.78 -0.55 8.46 7.29 2dbgA12 SER 34 HA -0.01 0.04 0.40 -0.75 4.49 4.16 2dbgA12 SER 34 HB2 -0.02 0.25 0.25 -0.04 3.95 4.39 2dbgA12 SER 34 HB3 -0.01 -0.02 0.02 -0.04 3.93 3.88 2dbgA12 LEU 35 H -0.00 0.59 0.05 -0.55 8.37 8.46 2dbgA12 LEU 35 HA 0.02 0.05 0.42 -0.75 4.35 4.08 2dbgA12 LEU 35 HB2 0.01 0.03 0.12 -0.04 1.64 1.76 2dbgA12 LEU 35 HB3 -0.00 -0.02 0.06 -0.04 1.64 1.64 2dbgA12 LEU 35 HG -0.02 0.23 0.17 -0.04 1.64 1.99 2dbgA12 LEU 35 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.85 2dbgA12 LEU 35 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.83 2dbgA12 LEU 36 H 0.03 0.72 -0.16 -0.55 8.37 8.42 2dbgA12 LEU 36 HA 0.10 0.02 0.41 -0.75 4.35 4.13 2dbgA12 LEU 36 HB2 0.04 0.17 0.05 -0.04 1.64 1.86 2dbgA12 LEU 36 HB3 0.07 -0.09 -0.05 -0.04 1.64 1.53 2dbgA12 LEU 36 HG 0.08 0.05 -0.00 -0.04 1.64 1.73 2dbgA12 LEU 36 HD13 0.22 -0.02 -0.12 -0.04 0.93 0.98 2dbgA12 LEU 36 HD23 0.17 -0.02 -0.02 -0.04 0.89 0.98 2dbgA12 ALA 37 H 0.02 0.39 -0.64 -0.55 8.40 7.62 2dbgA12 ALA 37 HA -0.03 -0.27 0.39 -0.75 4.34 3.67 2dbgA12 ALA 37 HB3 -0.01 0.09 -0.01 -0.04 1.41 1.44 2dbgA12 TYR 38 H 0.15 0.39 -0.45 -0.55 8.29 7.83 2dbgA12 TYR 38 HA -0.01 0.08 0.48 -0.75 4.56 4.36 2dbgA12 TYR 38 HB2 -0.00 -0.01 0.11 -0.04 3.06 3.12 2dbgA12 TYR 38 HB3 0.01 0.06 0.05 -0.04 2.98 3.06 2dbgA12 TYR 38 HD2 0.00 0.01 -0.09 -0.04 7.15 7.03 2dbgA12 TYR 38 HE2 0.00 -0.02 -0.00 -0.04 6.85 6.78 2dbgA12 ASP 39 H 0.14 0.17 -0.21 -0.55 8.40 7.96 2dbgA12 ASP 39 HA 0.11 0.14 0.65 -0.75 4.63 4.77 2dbgA12 ASP 39 HB2 0.18 -0.02 0.17 -0.04 2.71 3.01 2dbgA12 ASP 39 HB3 0.21 0.01 -0.04 -0.04 2.70 2.84 2dbgA12 LEU 40 H 0.06 0.64 0.19 -0.55 8.37 8.71 2dbgA12 LEU 40 HA -0.03 0.05 0.38 -0.75 4.35 4.00 2dbgA12 LEU 40 HB2 -0.02 -0.06 -0.02 -0.04 1.64 1.50 2dbgA12 LEU 40 HB3 -0.02 -0.05 -0.06 -0.04 1.64 1.48 2dbgA12 LEU 40 HG 0.09 0.03 0.05 -0.04 1.64 1.78 2dbgA12 LEU 40 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 2dbgA12 LEU 40 HD23 0.03 -0.02 -0.18 -0.04 0.89 0.68 2dbgA12 GLY 41 H -0.04 0.14 -0.26 -0.55 8.43 7.73 2dbgA12 GLY 41 HA2 -0.09 0.16 0.25 -0.51 4.01 3.81 2dbgA12 GLY 41 HA3 -0.07 0.12 0.78 -0.51 4.01 4.33 2dbgA12 LEU 42 H -0.08 -0.03 0.15 -0.55 8.37 7.86 2dbgA12 LEU 42 HA -0.20 0.09 0.53 -0.75 4.35 4.02 2dbgA12 LEU 42 HB2 -0.13 0.07 0.02 -0.04 1.64 1.57 2dbgA12 LEU 42 HB3 -0.27 -0.14 0.07 -0.04 1.64 1.25 2dbgA12 LEU 42 HG -0.13 -0.03 -0.16 -0.04 1.64 1.28 2dbgA12 LEU 42 HD13 -0.12 0.01 -0.12 -0.04 0.93 0.66 2dbgA12 LEU 42 HD23 -0.50 0.01 -0.15 -0.04 0.89 0.21 2dbgA12 THR 43 H -0.17 0.01 0.15 -0.55 8.28 7.73 2dbgA12 THR 43 HA -0.06 0.33 0.74 -0.75 4.39 4.65 2dbgA12 THR 43 HB -0.04 -0.05 0.21 -0.04 4.32 4.40 2dbgA12 THR 43 HG23 -0.06 0.06 -0.25 -0.04 1.22 0.93 2dbgA12 THR 44 H -0.03 0.23 0.16 -0.55 8.28 8.10 2dbgA12 THR 44 HA -0.02 0.18 0.47 -0.75 4.39 4.26 2dbgA12 THR 44 HB -0.01 -0.01 0.07 -0.04 4.32 4.33 2dbgA12 THR 44 HG23 -0.00 0.02 0.03 -0.04 1.22 1.23 2dbgA12 LYS 45 H -0.03 0.04 -0.10 -0.55 8.42 7.78 2dbgA12 LYS 45 HA 0.00 0.22 0.60 -0.75 4.32 4.38 2dbgA12 LYS 45 HB2 -0.00 0.04 0.08 -0.04 1.87 1.94 2dbgA12 LYS 45 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.79 2dbgA12 LYS 45 HG2 0.02 0.01 -0.14 -0.04 1.46 1.31 2dbgA12 LYS 45 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 2dbgA12 LYS 45 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 2dbgA12 LYS 45 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2dbgA12 LYS 45 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 2dbgA12 LYS 45 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2dbgA12 MET 46 H -0.06 0.05 -0.06 -0.55 8.47 7.85 2dbgA12 MET 46 HA 0.05 0.11 0.41 -0.75 4.52 4.32 2dbgA12 MET 46 HB2 -0.30 -0.21 0.12 -0.04 2.15 1.71 2dbgA12 MET 46 HB3 -0.86 0.08 0.03 -0.04 2.03 1.23 2dbgA12 MET 46 HG2 -0.01 -0.02 0.02 -0.04 2.63 2.58 2dbgA12 MET 46 HG3 -0.11 0.02 0.05 -0.04 2.56 2.48 2dbgA12 MET 46 HE3 -0.15 0.01 -0.02 -0.04 2.10 1.89 2dbgA12 GLN 47 H -0.09 0.24 -0.49 -0.55 8.47 7.59 2dbgA12 GLN 47 HA -0.10 0.01 0.31 -0.75 4.36 3.83 2dbgA12 GLN 47 HB2 -0.04 0.06 0.09 -0.04 2.15 2.22 2dbgA12 GLN 47 HB3 -0.03 0.00 -0.08 -0.04 2.02 1.87 2dbgA12 GLN 47 HG2 -0.10 -0.07 -0.03 -0.04 2.40 2.16 2dbgA12 GLN 47 HG3 -0.10 0.06 -0.00 -0.04 2.39 2.31 2dbgA12 GLN 47 HE21 -0.05 0.00 -0.22 -0.04 6.97 6.67 2dbgA12 GLN 47 HE22 -0.03 -0.05 -0.19 -0.04 7.69 7.39 2dbgA12 GLU 48 H 0.02 0.20 -0.55 -0.55 8.60 7.72 2dbgA12 GLU 48 HA 0.07 0.15 0.73 -0.75 4.29 4.48 2dbgA12 GLU 48 HB2 0.04 0.06 0.10 -0.04 2.09 2.25 2dbgA12 GLU 48 HB3 0.05 -0.04 0.06 -0.04 1.99 2.02 2dbgA12 GLU 48 HG2 0.04 -0.04 -0.01 -0.04 2.34 2.29 2dbgA12 GLU 48 HG3 0.03 -0.06 -0.11 -0.04 2.34 2.15 2dbgA12 GLU 49 H 0.08 0.24 0.01 -0.55 8.60 8.38 2dbgA12 GLU 49 HA 0.08 0.07 0.53 -0.75 4.29 4.21 2dbgA12 GLU 49 HB2 0.15 -0.06 0.13 -0.04 2.09 2.27 2dbgA12 GLU 49 HB3 0.14 -0.04 -0.03 -0.04 1.99 2.02 2dbgA12 GLU 49 HG2 0.05 0.02 0.02 -0.04 2.34 2.39 2dbgA12 GLU 49 HG3 0.06 0.03 -0.02 -0.04 2.34 2.37 2dbgA12 TYR 50 H 0.29 0.65 -0.05 -0.55 8.29 8.64 2dbgA12 TYR 50 HA -0.00 -0.01 0.48 -0.75 4.56 4.27 2dbgA12 TYR 50 HB2 -0.02 0.21 0.03 -0.04 3.06 3.24 2dbgA12 TYR 50 HB3 -0.04 -0.10 -0.01 -0.04 2.98 2.80 2dbgA12 TYR 50 HD2 -0.03 -0.06 -0.11 -0.04 7.15 6.92 2dbgA12 TYR 50 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.73 2dbgA12 ASN 51 H 0.01 -0.00 0.19 -0.55 8.53 8.18 2dbgA12 ASN 51 HA 0.12 0.39 0.89 -0.75 4.76 5.41 2dbgA12 ASN 51 HB2 0.01 0.15 0.03 -0.04 2.88 3.03 2dbgA12 ASN 51 HB3 0.01 -0.27 0.07 -0.04 2.79 2.56 2dbgA12 ASN 51 HD21 0.04 -0.28 0.11 -0.04 7.03 6.86 2dbgA12 ASN 51 HD22 0.03 0.14 0.08 -0.04 7.74 7.95 2dbgA12 ARG 52 H 0.14 0.27 0.15 -0.55 8.46 8.47 2dbgA12 ARG 52 HA 0.20 0.13 0.38 -0.75 4.34 4.29 2dbgA12 ARG 52 HB2 0.10 -0.01 0.02 -0.04 1.90 1.98 2dbgA12 ARG 52 HB3 0.26 0.03 -0.01 -0.04 1.80 2.04 2dbgA12 ARG 52 HG2 -0.02 0.11 0.01 -0.04 1.67 1.73 2dbgA12 ARG 52 HG3 0.27 -0.04 0.10 -0.04 1.67 1.96 2dbgA12 ARG 52 HD2 0.01 -0.02 0.07 -0.04 3.22 3.24 2dbgA12 ARG 52 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 2dbgA12 ILE 53 H 0.01 0.08 -0.26 -0.55 8.25 7.53 2dbgA12 ILE 53 HA -0.03 0.15 0.54 -0.75 4.18 4.09 2dbgA12 ILE 53 HB -0.02 0.01 -0.01 -0.04 1.89 1.84 2dbgA12 ILE 53 HG12 0.01 0.06 -0.02 -0.04 1.49 1.51 2dbgA12 ILE 53 HG13 0.02 -0.10 -0.05 -0.04 1.21 1.04 2dbgA12 ILE 53 HG23 -0.01 0.02 -0.01 -0.04 0.93 0.89 2dbgA12 ILE 53 HD13 0.01 0.02 0.01 -0.04 0.88 0.87 2dbgA12 LYS 54 H -0.04 0.06 -0.27 -0.55 8.42 7.62 2dbgA12 LYS 54 HA -0.08 0.12 0.45 -0.75 4.32 4.06 2dbgA12 LYS 54 HB2 -0.14 -0.05 0.17 -0.04 1.87 1.81 2dbgA12 LYS 54 HB3 0.01 0.10 0.15 -0.04 1.79 2.01 2dbgA12 LYS 54 HG2 -1.11 0.03 0.01 -0.04 1.46 0.35 2dbgA12 LYS 54 HG3 -0.19 0.03 -0.07 -0.04 1.46 1.18 2dbgA12 LYS 54 HD2 -0.16 -0.01 0.05 -0.04 1.69 1.52 2dbgA12 LYS 54 HD3 -0.26 0.00 0.02 -0.04 1.68 1.40 2dbgA12 LYS 54 HE2 -0.20 0.02 -0.01 -0.04 2.99 2.76 2dbgA12 LYS 54 HE3 -0.54 0.03 -0.02 -0.04 2.99 2.42 2dbgA12 ILE 55 H -0.09 0.50 -0.13 -0.55 8.25 7.98 2dbgA12 ILE 55 HA -0.02 0.08 0.36 -0.75 4.18 3.84 2dbgA12 ILE 55 HB -0.69 0.08 -0.01 -0.04 1.89 1.23 2dbgA12 ILE 55 HG12 -0.06 0.24 -0.02 -0.04 1.49 1.61 2dbgA12 ILE 55 HG13 -0.19 0.02 -0.08 -0.04 1.21 0.92 2dbgA12 ILE 55 HG23 -0.11 -0.01 -0.07 -0.04 0.93 0.70 2dbgA12 ILE 55 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 2dbgA12 THR 56 H -0.26 0.19 -0.55 -0.55 8.28 7.11 2dbgA12 THR 56 HA -0.05 0.09 0.44 -0.75 4.39 4.11 2dbgA12 THR 56 HB -0.03 0.10 0.06 -0.04 4.32 4.40 2dbgA12 THR 56 HG23 0.13 -0.02 -0.12 -0.04 1.22 1.17 2dbgA12 ASP 57 H -0.04 0.40 -0.20 -0.55 8.40 8.01 2dbgA12 ASP 57 HA 0.01 0.01 0.38 -0.75 4.63 4.27 2dbgA12 ASP 57 HB2 -0.03 0.12 0.20 -0.04 2.71 2.96 2dbgA12 ASP 57 HB3 -0.01 0.00 -0.03 -0.04 2.70 2.62 2dbgA12 LEU 58 H 0.00 0.26 -0.52 -0.55 8.37 7.57 2dbgA12 LEU 58 HA 0.00 0.09 0.54 -0.75 4.35 4.23 2dbgA12 LEU 58 HB2 0.03 0.10 0.05 -0.04 1.64 1.77 2dbgA12 LEU 58 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 2dbgA12 LEU 58 HG 0.06 0.10 0.01 -0.04 1.64 1.77 2dbgA12 LEU 58 HD13 0.17 -0.02 -0.11 -0.04 0.93 0.93 2dbgA12 LEU 58 HD23 0.07 0.01 -0.05 -0.04 0.89 0.87 2dbgA12 MET 59 H 0.05 0.35 -0.15 -0.55 8.47 8.17 2dbgA12 MET 59 HA 0.19 0.04 0.35 -0.75 4.52 4.34 2dbgA12 MET 59 HB2 0.16 0.06 0.20 -0.04 2.15 2.53 2dbgA12 MET 59 HB3 0.24 -0.00 -0.02 -0.04 2.03 2.21 2dbgA12 MET 59 HG2 0.21 -0.01 0.03 -0.04 2.63 2.81 2dbgA12 MET 59 HG3 0.34 -0.03 -0.01 -0.04 2.56 2.82 2dbgA12 MET 59 HE3 0.16 0.05 0.01 -0.04 2.10 2.27 2dbgA12 GLU 60 H 0.07 0.44 -0.32 -0.55 8.60 8.24 2dbgA12 GLU 60 HA 0.10 0.09 0.26 -0.75 4.29 3.98 2dbgA12 GLU 60 HB2 0.07 0.03 0.05 -0.04 2.09 2.19 2dbgA12 GLU 60 HB3 0.04 0.09 0.04 -0.04 1.99 2.12 2dbgA12 GLU 60 HG2 0.05 -0.02 -0.13 -0.04 2.34 2.20 2dbgA12 GLU 60 HG3 0.08 -0.12 -0.02 -0.04 2.34 2.24 2dbgA12 LYS 61 H 0.01 0.29 -0.23 -0.55 8.42 7.94 2dbgA12 LYS 61 HA -0.02 -0.02 0.34 -0.75 4.32 3.87 2dbgA12 LYS 61 HB2 -0.03 0.08 0.16 -0.04 1.87 2.03 2dbgA12 LYS 61 HB3 -0.04 -0.00 -0.01 -0.04 1.79 1.70 2dbgA12 LYS 61 HG2 -0.00 -0.06 0.06 -0.04 1.46 1.42 2dbgA12 LYS 61 HG3 -0.01 0.03 0.06 -0.04 1.46 1.50 2dbgA12 LYS 61 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 2dbgA12 LYS 61 HD3 -0.02 0.01 0.02 -0.04 1.68 1.66 2dbgA12 LYS 61 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 2dbgA12 LYS 61 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.94 2dbgA12 LYS 62 H -0.11 0.59 -0.13 -0.55 8.42 8.21 2dbgA12 LYS 62 HA -0.29 0.01 0.37 -0.75 4.32 3.66 2dbgA12 LYS 62 HB2 -0.27 0.01 0.06 -0.04 1.87 1.63 2dbgA12 LYS 62 HB3 -0.56 -0.00 0.02 -0.04 1.79 1.21 2dbgA12 LYS 62 HG2 -1.94 -0.05 -0.17 -0.04 1.46 -0.75 2dbgA12 LYS 62 HG3 -0.69 -0.02 0.02 -0.04 1.46 0.73 2dbgA12 LYS 62 HD2 -0.20 -0.03 -0.15 -0.04 1.69 1.27 2dbgA12 LYS 62 HD3 -0.19 -0.10 -0.29 -0.04 1.68 1.06 2dbgA12 LYS 62 HE2 -0.17 -0.06 -0.00 -0.04 2.99 2.71 2dbgA12 LYS 62 HE3 -0.10 0.31 0.00 -0.04 2.99 3.16 2dbgA12 PHE 63 H -0.07 0.54 -0.46 -0.55 8.34 7.80 2dbgA12 PHE 63 HA 0.00 0.13 0.84 -0.75 4.62 4.83 2dbgA12 PHE 63 HB2 0.02 0.03 -0.03 -0.04 3.15 3.12 2dbgA12 PHE 63 HB3 0.00 -0.18 -0.26 -0.04 3.06 2.58 2dbgA12 PHE 63 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 2dbgA12 PHE 63 HE2 0.03 -0.03 -0.07 -0.04 7.38 7.26 2dbgA12 PHE 63 HZ 0.03 -0.02 -0.08 -0.04 7.32 7.21 2dbgA12 GLN 64 H 0.04 0.18 -0.10 -0.55 8.47 8.05 2dbgA12 GLN 64 HA 0.04 0.11 0.51 -0.75 4.36 4.26 2dbgA12 GLN 64 HB2 0.01 0.04 0.13 -0.04 2.15 2.28 2dbgA12 GLN 64 HB3 0.01 -0.11 -0.00 -0.04 2.02 1.88 2dbgA12 GLN 64 HG2 0.01 0.28 0.03 -0.04 2.40 2.68 2dbgA12 GLN 64 HG3 0.00 0.00 0.05 -0.04 2.39 2.41 2dbgA12 GLN 64 HE21 0.01 0.05 0.00 -0.04 6.97 6.99 2dbgA12 GLN 64 HE22 0.02 -0.06 -0.00 -0.04 7.69 7.61 2dbgA12 GLY 65 H 0.00 0.08 0.20 -0.55 8.43 8.17 2dbgA12 GLY 65 HA2 -0.21 0.01 0.37 -0.51 4.01 3.68 2dbgA12 GLY 65 HA3 -0.13 0.12 0.61 -0.51 4.01 4.10 2dbgA12 VAL 66 H -0.32 0.22 0.19 -0.55 8.24 7.77 2dbgA12 VAL 66 HA -0.25 0.07 0.43 -0.75 4.13 3.64 2dbgA12 VAL 66 HB -0.09 0.01 0.09 -0.04 2.12 2.09 2dbgA12 VAL 66 HG13 -0.30 0.02 0.06 -0.04 0.97 0.71 2dbgA12 VAL 66 HG23 -0.11 0.02 0.03 -0.04 0.95 0.84 2dbgA12 ALA 67 H -0.06 0.19 -0.51 -0.55 8.40 7.48 2dbgA12 ALA 67 HA -0.05 -0.00 0.30 -0.75 4.34 3.84 2dbgA12 ALA 67 HB3 0.08 0.06 -0.09 -0.04 1.41 1.42 2dbgA12 CYS 68 H 0.05 0.40 -0.47 -0.55 8.50 7.93 2dbgA12 CYS 68 HA 0.15 0.07 0.35 -0.75 4.58 4.39 2dbgA12 CYS 68 HB2 0.15 -0.12 -0.14 -0.04 2.97 2.82 2dbgA12 CYS 68 HB3 0.15 0.40 0.01 -0.04 2.97 3.48 2dbgA12 LEU 69 H 0.02 0.25 -0.35 -0.55 8.37 7.73 2dbgA12 LEU 69 HA 0.03 0.10 0.57 -0.75 4.35 4.29 2dbgA12 LEU 69 HB2 0.03 0.08 0.15 -0.04 1.64 1.85 2dbgA12 LEU 69 HB3 0.04 0.07 0.01 -0.04 1.64 1.71 2dbgA12 LEU 69 HG 0.11 -0.07 -0.02 -0.04 1.64 1.62 2dbgA12 LEU 69 HD13 0.24 -0.01 0.02 -0.04 0.93 1.13 2dbgA12 LEU 69 HD23 0.09 0.04 -0.08 -0.04 0.89 0.90 2dbgA12 ASP 70 H -0.04 0.69 0.06 -0.55 8.40 8.57 2dbgA12 ASP 70 HA -0.05 0.03 0.34 -0.75 4.63 4.21 2dbgA12 ASP 70 HB2 -0.06 0.08 0.03 -0.04 2.71 2.72 2dbgA12 ASP 70 HB3 -0.09 0.04 -0.08 -0.04 2.70 2.54 2dbgA12 LYS 71 H -0.14 0.51 -0.43 -0.55 8.42 7.81 2dbgA12 LYS 71 HA -0.22 0.03 0.38 -0.75 4.32 3.75 2dbgA12 LYS 71 HB2 -0.65 0.15 0.08 -0.04 1.87 1.41 2dbgA12 LYS 71 HB3 -0.22 0.10 0.05 -0.04 1.79 1.68 2dbgA12 LYS 71 HG2 -0.56 0.01 -0.06 -0.04 1.46 0.82 2dbgA12 LYS 71 HG3 -0.18 -0.06 -0.21 -0.04 1.46 0.97 2dbgA12 LYS 71 HD2 -0.26 -0.06 0.03 -0.04 1.69 1.37 2dbgA12 LYS 71 HD3 -0.74 0.04 -0.02 -0.04 1.68 0.91 2dbgA12 LYS 71 HE2 -0.10 0.01 -0.05 -0.04 2.99 2.80 2dbgA12 LYS 71 HE3 -0.07 -0.04 -0.05 -0.04 2.99 2.78 2dbgA12 LEU 72 H -0.07 0.36 -0.27 -0.55 8.37 7.84 2dbgA12 LEU 72 HA -0.08 0.01 0.42 -0.75 4.35 3.95 2dbgA12 LEU 72 HB2 -0.06 0.09 0.14 -0.04 1.64 1.77 2dbgA12 LEU 72 HB3 -0.07 0.12 0.06 -0.04 1.64 1.70 2dbgA12 LEU 72 HG -0.16 -0.04 -0.04 -0.04 1.64 1.36 2dbgA12 LEU 72 HD13 -0.31 -0.02 -0.02 -0.04 0.93 0.54 2dbgA12 LEU 72 HD23 -0.28 0.01 -0.01 -0.04 0.89 0.57 2dbgA12 ILE 73 H -0.06 0.44 -0.30 -0.55 8.25 7.78 2dbgA12 ILE 73 HA -0.05 0.06 0.40 -0.75 4.18 3.84 2dbgA12 ILE 73 HB -0.04 0.06 0.03 -0.04 1.89 1.90 2dbgA12 ILE 73 HG12 -0.03 -0.03 -0.02 -0.04 1.49 1.37 2dbgA12 ILE 73 HG13 -0.04 0.13 0.01 -0.04 1.21 1.27 2dbgA12 ILE 73 HG23 -0.03 -0.00 -0.03 -0.04 0.93 0.83 2dbgA12 ILE 73 HD13 -0.01 -0.05 -0.37 -0.04 0.88 0.40 2dbgA12 GLU 74 H -0.07 0.54 -0.22 -0.55 8.60 8.30 2dbgA12 GLU 74 HA -0.04 0.05 0.50 -0.75 4.29 4.04 2dbgA12 GLU 74 HB2 -0.07 0.07 0.09 -0.04 2.09 2.15 2dbgA12 GLU 74 HB3 -0.09 0.05 0.08 -0.04 1.99 2.00 2dbgA12 GLU 74 HG2 -0.05 -0.02 -0.08 -0.04 2.34 2.15 2dbgA12 GLU 74 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.27 2dbgA12 LEU 75 H -0.07 0.45 -0.22 -0.55 8.37 7.99 2dbgA12 LEU 75 HA -0.04 0.08 0.52 -0.75 4.35 4.15 2dbgA12 LEU 75 HB2 -0.05 0.06 0.11 -0.04 1.64 1.72 2dbgA12 LEU 75 HB3 -0.03 -0.08 0.00 -0.04 1.64 1.49 2dbgA12 LEU 75 HG -0.08 0.20 0.07 -0.04 1.64 1.79 2dbgA12 LEU 75 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.75 2dbgA12 LEU 75 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 2dbgA12 ALA 76 H -0.05 0.38 -0.39 -0.55 8.40 7.79 2dbgA12 ALA 76 HA -0.02 0.12 0.71 -0.75 4.34 4.39 2dbgA12 ALA 76 HB3 -0.07 0.03 0.09 -0.04 1.41 1.42 2dbgA12 LYS 77 H -0.03 0.25 -0.74 -0.55 8.42 7.35 2dbgA12 LYS 77 HA -0.02 0.11 0.47 -0.75 4.32 4.11 2dbgA12 LYS 77 HB2 -0.03 0.23 0.11 -0.04 1.87 2.14 2dbgA12 LYS 77 HB3 -0.02 -0.06 -0.07 -0.04 1.79 1.61 2dbgA12 LYS 77 HG2 -0.02 -0.06 0.07 -0.04 1.46 1.41 2dbgA12 LYS 77 HG3 -0.03 0.09 0.03 -0.04 1.46 1.51 2dbgA12 LYS 77 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 2dbgA12 LYS 77 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 2dbgA12 LYS 77 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2dbgA12 LYS 77 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2dbgA12 ASP 78 H -0.01 0.17 -0.26 -0.55 8.40 7.75 2dbgA12 ASP 78 HA 0.00 0.18 0.70 -0.75 4.63 4.77 2dbgA12 ASP 78 HB2 -0.00 0.03 0.10 -0.04 2.71 2.80 2dbgA12 ASP 78 HB3 0.01 -0.02 0.20 -0.04 2.70 2.85 2dbgA12 MET 79 H 0.00 0.42 -0.82 -0.55 8.47 7.53 2dbgA12 MET 79 HA 0.08 0.21 0.88 -0.75 4.52 4.93 2dbgA12 MET 79 HB2 -0.02 0.18 0.11 -0.04 2.15 2.38 2dbgA12 MET 79 HB3 0.08 -0.15 0.08 -0.04 2.03 2.00 2dbgA12 MET 79 HG2 0.07 0.13 -0.22 -0.04 2.63 2.57 2dbgA12 MET 79 HG3 0.01 -0.09 -0.35 -0.04 2.56 2.09 2dbgA12 MET 79 HE3 0.02 0.06 -0.03 -0.04 2.10 2.11 2dbgA12 PRO 80 HA 0.02 0.11 0.33 -0.51 4.44 4.39 2dbgA12 PRO 80 HB2 0.04 0.01 -0.01 -0.04 2.28 2.28 2dbgA12 PRO 80 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 2dbgA12 PRO 80 HG2 0.04 0.06 0.03 -0.04 2.03 2.12 2dbgA12 PRO 80 HG3 0.02 0.08 0.01 -0.04 2.03 2.10 2dbgA12 PRO 80 HD2 0.08 0.10 0.11 -0.04 3.68 3.93 2dbgA12 PRO 80 HD3 0.04 0.21 -0.36 -0.04 3.65 3.50 2dbgA12 SER 81 H 0.12 0.11 -0.41 -0.55 8.46 7.74 2dbgA12 SER 81 HA 0.06 0.12 0.46 -0.75 4.49 4.37 2dbgA12 SER 81 HB2 0.45 -0.01 0.05 -0.04 3.95 4.40 2dbgA12 SER 81 HB3 0.37 -0.00 -0.05 -0.04 3.93 4.21 2dbgA12 LEU 82 H -0.04 0.35 -0.25 -0.55 8.37 7.88 2dbgA12 LEU 82 HA -0.13 0.14 0.81 -0.75 4.35 4.42 2dbgA12 LEU 82 HB2 -0.20 0.16 0.15 -0.04 1.64 1.71 2dbgA12 LEU 82 HB3 -0.18 -0.05 0.24 -0.04 1.64 1.61 2dbgA12 LEU 82 HG -1.32 -0.09 -0.08 -0.04 1.64 0.11 2dbgA12 LEU 82 HD13 -0.37 0.01 0.02 -0.04 0.93 0.54 2dbgA12 LEU 82 HD23 -0.23 -0.01 0.07 -0.04 0.89 0.68 2dbgA12 LYS 83 H -0.02 0.39 -0.66 -0.55 8.42 7.58 2dbgA12 LYS 83 HA -0.02 0.11 0.39 -0.75 4.32 4.04 2dbgA12 LYS 83 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 2dbgA12 LYS 83 HB3 -0.00 0.11 0.17 -0.04 1.79 2.02 2dbgA12 LYS 83 HG2 -0.01 0.01 0.08 -0.04 1.46 1.50 2dbgA12 LYS 83 HG3 -0.01 -0.05 -0.09 -0.04 1.46 1.27 2dbgA12 LYS 83 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.62 2dbgA12 LYS 83 HD3 0.00 0.17 0.12 -0.04 1.68 1.94 2dbgA12 LYS 83 HE2 0.00 0.02 0.06 -0.04 2.99 3.04 2dbgA12 LYS 83 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 2dbgA12 ASN 84 H -0.03 0.17 -0.27 -0.55 8.53 7.87 2dbgA12 ASN 84 HA -0.02 0.12 0.55 -0.75 4.76 4.66 2dbgA12 ASN 84 HB2 -0.02 0.03 0.10 -0.04 2.88 2.95 2dbgA12 ASN 84 HB3 -0.02 0.06 -0.05 -0.04 2.79 2.74 2dbgA12 ASN 84 HD21 -0.01 -0.03 0.08 -0.04 7.03 7.03 2dbgA12 ASN 84 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2dbgA12 LEU 85 H -0.05 0.10 -0.25 -0.55 8.37 7.62 2dbgA12 LEU 85 HA -0.04 0.12 0.50 -0.75 4.35 4.18 2dbgA12 LEU 85 HB2 -0.08 -0.01 0.13 -0.04 1.64 1.64 2dbgA12 LEU 85 HB3 -0.10 0.09 0.10 -0.04 1.64 1.69 2dbgA12 LEU 85 HG -0.07 0.02 0.04 -0.04 1.64 1.59 2dbgA12 LEU 85 HD13 -0.07 0.01 -0.07 -0.04 0.93 0.77 2dbgA12 LEU 85 HD23 -0.14 -0.02 -0.11 -0.04 0.89 0.58 2dbgA12 VAL 86 H -0.05 0.49 -0.12 -0.55 8.24 8.01 2dbgA12 VAL 86 HA -0.04 0.09 0.53 -0.75 4.13 3.95 2dbgA12 VAL 86 HB -0.03 0.02 0.08 -0.04 2.12 2.15 2dbgA12 VAL 86 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.86 2dbgA12 VAL 86 HG23 -0.05 0.06 -0.03 -0.04 0.95 0.89 2dbgA12 ASN 87 H -0.02 0.41 -0.14 -0.55 8.53 8.23 2dbgA12 ASN 87 HA -0.01 0.06 0.45 -0.75 4.76 4.50 2dbgA12 ASN 87 HB2 -0.01 0.12 0.18 -0.04 2.88 3.12 2dbgA12 ASN 87 HB3 -0.01 0.03 0.13 -0.04 2.79 2.89 2dbgA12 ASN 87 HD21 -0.01 0.00 0.09 -0.04 7.03 7.08 2dbgA12 ASN 87 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 2dbgA12 ASN 88 H -0.02 0.30 -0.45 -0.55 8.53 7.81 2dbgA12 ASN 88 HA -0.00 0.05 0.58 -0.75 4.76 4.63 2dbgA12 ASN 88 HB2 -0.01 0.27 0.18 -0.04 2.88 3.28 2dbgA12 ASN 88 HB3 -0.01 0.11 0.07 -0.04 2.79 2.92 2dbgA12 ASN 88 HD21 -0.00 0.08 -0.00 -0.04 7.03 7.06 2dbgA12 ASN 88 HD22 0.00 -0.05 -0.01 -0.04 7.74 7.65 2dbgA12 LEU 89 H -0.02 0.43 -0.17 -0.55 8.37 8.07 2dbgA12 LEU 89 HA 0.01 0.05 0.38 -0.75 4.35 4.04 2dbgA12 LEU 89 HB2 -0.03 0.11 0.22 -0.04 1.64 1.91 2dbgA12 LEU 89 HB3 -0.01 -0.07 -0.04 -0.04 1.64 1.48 2dbgA12 LEU 89 HG -0.02 0.17 0.15 -0.04 1.64 1.90 2dbgA12 LEU 89 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.74 2dbgA12 LEU 89 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 2dbgA12 ARG 90 H -0.01 0.41 -0.38 -0.55 8.46 7.94 2dbgA12 ARG 90 HA 0.01 0.06 0.49 -0.75 4.34 4.14 2dbgA12 ARG 90 HB2 -0.01 0.05 0.06 -0.04 1.90 1.96 2dbgA12 ARG 90 HB3 -0.00 0.07 0.08 -0.04 1.80 1.90 2dbgA12 ARG 90 HG2 0.00 -0.05 -0.10 -0.04 1.67 1.49 2dbgA12 ARG 90 HG3 -0.00 -0.02 -0.01 -0.04 1.67 1.60 2dbgA12 ARG 90 HD2 -0.01 0.04 -0.03 -0.04 3.22 3.18 2dbgA12 ARG 90 HD3 -0.00 -0.01 -0.10 -0.04 3.22 3.07 2dbgA12 LYS 91 H 0.00 0.37 -0.23 -0.55 8.42 8.01 2dbgA12 LYS 91 HA 0.01 0.04 0.50 -0.75 4.32 4.12 2dbgA12 LYS 91 HB2 0.00 0.21 0.32 -0.04 1.87 2.36 2dbgA12 LYS 91 HB3 0.00 -0.06 0.01 -0.04 1.79 1.71 2dbgA12 LYS 91 HG2 0.00 -0.06 0.06 -0.04 1.46 1.42 2dbgA12 LYS 91 HG3 0.00 -0.03 0.07 -0.04 1.46 1.46 2dbgA12 LYS 91 HD2 -0.00 0.04 0.05 -0.04 1.69 1.74 2dbgA12 LYS 91 HD3 -0.00 -0.04 0.00 -0.04 1.68 1.60 2dbgA12 LYS 91 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2dbgA12 LYS 91 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2dbgA12 GLU 92 H 0.01 0.87 -0.05 -0.55 8.60 8.89 2dbgA12 GLU 92 HA 0.00 -0.00 0.39 -0.75 4.29 3.93 2dbgA12 GLU 92 HB2 0.02 0.16 0.11 -0.04 2.09 2.34 2dbgA12 GLU 92 HB3 0.01 -0.09 -0.01 -0.04 1.99 1.87 2dbgA12 GLU 92 HG2 0.00 0.07 0.09 -0.04 2.34 2.46 2dbgA12 GLU 92 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.27 2dbgA12 LYS 93 H 0.04 0.28 -0.67 -0.55 8.42 7.52 2dbgA12 LYS 93 HA 0.17 0.02 0.47 -0.75 4.32 4.22 2dbgA12 LYS 93 HB2 0.09 0.11 0.12 -0.04 1.87 2.14 2dbgA12 LYS 93 HB3 0.06 0.18 0.07 -0.04 1.79 2.06 2dbgA12 LYS 93 HG2 0.23 -0.05 0.08 -0.04 1.46 1.68 2dbgA12 LYS 93 HG3 0.06 -0.07 0.04 -0.04 1.46 1.45 2dbgA12 LYS 93 HD2 0.07 0.06 -0.38 -0.04 1.69 1.40 2dbgA12 LYS 93 HD3 0.04 -0.07 -0.05 -0.04 1.68 1.55 2dbgA12 LYS 93 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.87 2dbgA12 LYS 93 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2dbgA12 SER 94 H 0.03 0.32 -0.25 -0.55 8.46 8.02 2dbgA12 SER 94 HA 0.04 0.06 0.57 -0.75 4.49 4.40 2dbgA12 SER 94 HB2 0.02 -0.02 0.01 -0.04 3.95 3.91 2dbgA12 SER 94 HB3 0.02 -0.03 0.10 -0.04 3.93 3.98 2dbgA12 LYS 95 H 0.01 0.54 -0.02 -0.55 8.42 8.39 2dbgA12 LYS 95 HA 0.00 0.06 0.43 -0.75 4.32 4.06 2dbgA12 LYS 95 HB2 -0.00 0.04 0.12 -0.04 1.87 1.99 2dbgA12 LYS 95 HB3 -0.01 -0.01 -0.04 -0.04 1.79 1.69 2dbgA12 LYS 95 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.39 2dbgA12 LYS 95 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 2dbgA12 LYS 95 HD2 0.00 0.15 -0.21 -0.04 1.69 1.59 2dbgA12 LYS 95 HD3 -0.00 -0.05 -0.07 -0.04 1.68 1.52 2dbgA12 LYS 95 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2dbgA12 LYS 95 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 2dbgA12 VAL 96 H -0.01 0.31 -0.29 -0.55 8.24 7.71 2dbgA12 VAL 96 HA -0.06 0.01 0.43 -0.75 4.13 3.75 2dbgA12 VAL 96 HB -0.29 -0.11 0.06 -0.04 2.12 1.74 2dbgA12 VAL 96 HG13 -0.13 -0.04 0.03 -0.04 0.97 0.79 2dbgA12 VAL 96 HG23 -0.01 0.01 0.03 -0.04 0.95 0.93 2dbgA12 ALA 97 H 0.04 0.10 -0.61 -0.55 8.40 7.37 2dbgA12 ALA 97 HA 0.05 0.04 0.30 -0.75 4.34 3.98 2dbgA12 ALA 97 HB3 0.02 0.04 -0.13 -0.04 1.41 1.29 2dbgA12 SER 98 H 0.06 0.20 0.09 -0.55 8.46 8.26 2dbgA12 SER 98 HA 0.14 0.09 0.78 -0.75 4.49 4.74 2dbgA12 SER 98 HB2 0.11 0.03 -0.18 -0.04 3.95 3.87 2dbgA12 SER 98 HB3 0.05 0.01 0.11 -0.04 3.93 4.06 2dbgA12 GLY 99 H 0.07 0.13 0.00 -0.55 8.43 8.08 2dbgA12 GLY 99 HA2 0.03 0.06 0.32 -0.51 4.01 3.90 2dbgA12 GLY 99 HA3 0.03 0.10 0.39 -0.51 4.01 4.01 2dbgA12 PRO 100 HA 0.03 0.11 0.43 -0.51 4.44 4.50 2dbgA12 PRO 100 HB2 0.03 -0.02 0.15 -0.04 2.28 2.39 2dbgA12 PRO 100 HB3 0.04 0.05 0.11 -0.04 2.02 2.17 2dbgA12 PRO 100 HG2 0.05 0.05 0.11 -0.04 2.03 2.20 2dbgA12 PRO 100 HG3 0.07 0.03 0.11 -0.04 2.03 2.21 2dbgA12 PRO 100 HD2 0.03 0.15 0.14 -0.04 3.68 3.97 2dbgA12 PRO 100 HD3 0.06 -0.01 0.18 -0.04 3.65 3.84 2dbgA12 SER 101 H 0.02 0.11 0.01 -0.55 8.46 8.05 2dbgA12 SER 101 HA 0.01 0.03 0.58 -0.75 4.49 4.36 2dbgA12 SER 101 HB2 0.01 0.05 0.13 -0.04 3.95 4.10 2dbgA12 SER 101 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 2dbgA12 SER 102 H 0.01 0.06 0.24 -0.55 8.46 8.23 2dbgA12 SER 102 HA 0.01 0.22 0.90 -0.75 4.49 4.86 2dbgA12 SER 102 HB2 0.01 0.12 -0.11 -0.04 3.95 3.92 2dbgA12 SER 102 HB3 0.01 -0.04 0.08 -0.04 3.93 3.95 2dbgA12 GLY 103 H 0.01 0.00 0.12 -0.55 8.43 8.01 2dbgA12 GLY 103 HA2 0.01 0.05 0.14 -0.51 4.01 3.70 2dbgA12 GLY 103 HA3 0.01 0.25 0.61 -0.51 4.01 4.36