============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 10 1.000 -0.720 -12.442 8.116 -99.200 -91.000 TYR 19 0.840 6.879 -6.801 3.610 -99.200 -91.000 HIS 27 0.900 7.259 5.978 7.034 -99.200 -91.000 PHE 54 1.000 6.408 -0.048 -7.147 -99.200 -91.000 TYR 85 0.840 7.207 -9.718 -2.544 -99.200 -91.000 HIS 89 0.900 -3.084 -2.671 -11.303 -99.200 -91.000 PHE 107 1.000 2.498 3.747 3.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dazA12 GLY 1 HA2 0.00 -0.04 0.15 -0.51 4.01 3.61 2dazA12 GLY 1 HA3 0.00 -0.03 0.12 -0.51 4.01 3.59 2dazA12 SER 2 H 0.00 0.08 0.04 -0.55 8.46 8.04 2dazA12 SER 2 HA 0.00 0.08 0.48 -0.75 4.49 4.30 2dazA12 SER 2 HB2 0.00 -0.02 0.22 -0.04 3.95 4.12 2dazA12 SER 2 HB3 0.00 0.01 0.09 -0.04 3.93 3.99 2dazA12 SER 3 H 0.00 0.50 0.39 -0.55 8.46 8.81 2dazA12 SER 3 HA 0.00 0.10 0.76 -0.75 4.49 4.60 2dazA12 SER 3 HB2 0.00 0.02 -0.25 -0.04 3.95 3.68 2dazA12 SER 3 HB3 0.00 0.08 -0.05 -0.04 3.93 3.92 2dazA12 GLY 4 H 0.00 0.12 0.05 -0.55 8.43 8.05 2dazA12 GLY 4 HA2 0.00 -0.03 0.36 -0.51 4.01 3.83 2dazA12 GLY 4 HA3 0.00 0.22 0.75 -0.51 4.01 4.47 2dazA12 SER 5 H 0.01 0.15 0.12 -0.55 8.46 8.19 2dazA12 SER 5 HA 0.01 0.14 0.79 -0.75 4.49 4.67 2dazA12 SER 5 HB2 0.01 -0.01 0.17 -0.04 3.95 4.08 2dazA12 SER 5 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 2dazA12 SER 6 H 0.02 0.26 0.21 -0.55 8.46 8.40 2dazA12 SER 6 HA 0.02 0.17 0.90 -0.75 4.49 4.83 2dazA12 SER 6 HB2 0.01 0.07 -0.14 -0.04 3.95 3.84 2dazA12 SER 6 HB3 0.01 0.04 0.01 -0.04 3.93 3.96 2dazA12 GLY 7 H 0.03 0.11 0.05 -0.55 8.43 8.08 2dazA12 GLY 7 HA2 0.04 0.07 0.34 -0.51 4.01 3.95 2dazA12 GLY 7 HA3 0.09 0.19 0.54 -0.51 4.01 4.32 2dazA12 ASP 8 H 0.02 0.21 0.09 -0.55 8.40 8.18 2dazA12 ASP 8 HA 0.06 0.15 0.60 -0.75 4.63 4.69 2dazA12 ASP 8 HB2 0.00 0.06 0.16 -0.04 2.71 2.90 2dazA12 ASP 8 HB3 0.02 0.00 0.19 -0.04 2.70 2.87 2dazA12 ALA 9 H 0.04 0.35 -0.87 -0.55 8.40 7.37 2dazA12 ALA 9 HA -0.11 0.18 0.65 -0.75 4.34 4.31 2dazA12 ALA 9 HB3 -0.26 0.03 -0.01 -0.04 1.41 1.12 2dazA12 PHE 10 H 0.14 0.15 -0.16 -0.55 8.34 7.92 2dazA12 PHE 10 HA 0.01 0.24 0.71 -0.75 4.62 4.82 2dazA12 PHE 10 HB2 0.01 0.05 0.04 -0.04 3.15 3.20 2dazA12 PHE 10 HB3 0.01 -0.04 0.11 -0.04 3.06 3.09 2dazA12 PHE 10 HD2 0.02 0.01 -0.04 -0.04 7.28 7.22 2dazA12 PHE 10 HE2 0.02 -0.02 -0.08 -0.04 7.38 7.26 2dazA12 PHE 10 HZ 0.01 0.03 -0.05 -0.04 7.32 7.27 2dazA12 THR 11 H 0.04 0.17 -0.55 -0.55 8.28 7.39 2dazA12 THR 11 HA 0.06 0.13 0.53 -0.75 4.39 4.35 2dazA12 THR 11 HB 0.02 -0.06 -0.01 -0.04 4.32 4.23 2dazA12 THR 11 HG23 0.04 0.03 -0.00 -0.04 1.22 1.25 2dazA12 ASP 12 H 0.03 0.22 0.13 -0.55 8.40 8.24 2dazA12 ASP 12 HA 0.02 0.08 0.30 -0.75 4.63 4.28 2dazA12 ASP 12 HB2 0.01 0.08 0.11 -0.04 2.71 2.87 2dazA12 ASP 12 HB3 0.00 -0.05 0.14 -0.04 2.70 2.76 2dazA12 GLN 13 H 0.00 0.11 -0.17 -0.55 8.47 7.87 2dazA12 GLN 13 HA -0.01 0.07 0.31 -0.75 4.36 3.97 2dazA12 GLN 13 HB2 -0.01 0.08 -0.01 -0.04 2.15 2.16 2dazA12 GLN 13 HB3 -0.01 0.02 0.08 -0.04 2.02 2.06 2dazA12 GLN 13 HG2 -0.00 -0.20 -0.14 -0.04 2.40 2.01 2dazA12 GLN 13 HG3 -0.02 0.11 -0.12 -0.04 2.39 2.33 2dazA12 GLN 13 HE21 0.00 -0.10 -0.01 -0.04 6.97 6.83 2dazA12 GLN 13 HE22 -0.00 0.05 0.00 -0.04 7.69 7.70 2dazA12 LYS 14 H -0.01 0.21 -0.45 -0.55 8.42 7.61 2dazA12 LYS 14 HA -0.05 0.06 0.52 -0.75 4.32 4.09 2dazA12 LYS 14 HB2 -0.05 0.06 -0.01 -0.04 1.87 1.83 2dazA12 LYS 14 HB3 -0.10 0.06 -0.00 -0.04 1.79 1.71 2dazA12 LYS 14 HG2 -0.04 -0.10 -0.02 -0.04 1.46 1.26 2dazA12 LYS 14 HG3 -0.05 0.10 0.09 -0.04 1.46 1.56 2dazA12 LYS 14 HD2 -0.08 0.01 0.03 -0.04 1.69 1.61 2dazA12 LYS 14 HD3 -0.07 -0.00 0.03 -0.04 1.68 1.61 2dazA12 LYS 14 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.89 2dazA12 LYS 14 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.89 2dazA12 ILE 15 H 0.00 0.50 -0.09 -0.55 8.25 8.11 2dazA12 ILE 15 HA 0.02 0.05 0.37 -0.75 4.18 3.86 2dazA12 ILE 15 HB 0.05 -0.01 0.09 -0.04 1.89 1.98 2dazA12 ILE 15 HG12 0.11 -0.00 -0.16 -0.04 1.49 1.39 2dazA12 ILE 15 HG13 0.05 0.13 -0.59 -0.04 1.21 0.76 2dazA12 ILE 15 HG23 0.18 -0.02 -0.15 -0.04 0.93 0.89 2dazA12 ILE 15 HD13 0.09 -0.04 -0.20 -0.04 0.88 0.69 2dazA12 ARG 16 H 0.01 0.70 -0.06 -0.55 8.46 8.56 2dazA12 ARG 16 HA 0.04 0.03 0.29 -0.75 4.34 3.94 2dazA12 ARG 16 HB2 -0.02 0.03 -0.02 -0.04 1.90 1.85 2dazA12 ARG 16 HB3 -0.01 -0.06 -0.01 -0.04 1.80 1.68 2dazA12 ARG 16 HG2 -0.01 0.10 0.02 -0.04 1.67 1.73 2dazA12 ARG 16 HG3 -0.02 0.08 -0.11 -0.04 1.67 1.58 2dazA12 ARG 16 HD2 -0.02 -0.05 -0.08 -0.04 3.22 3.03 2dazA12 ARG 16 HD3 -0.02 -0.06 -0.01 -0.04 3.22 3.09 2dazA12 GLN 17 H -0.02 0.32 -0.37 -0.55 8.47 7.85 2dazA12 GLN 17 HA -0.03 0.07 0.49 -0.75 4.36 4.13 2dazA12 GLN 17 HB2 -0.05 0.12 0.21 -0.04 2.15 2.40 2dazA12 GLN 17 HB3 -0.05 -0.02 0.00 -0.04 2.02 1.90 2dazA12 GLN 17 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.35 2dazA12 GLN 17 HG3 -0.03 0.07 0.06 -0.04 2.39 2.45 2dazA12 GLN 17 HE21 -0.03 0.01 0.02 -0.04 6.97 6.93 2dazA12 GLN 17 HE22 -0.03 -0.02 -0.00 -0.04 7.69 7.59 2dazA12 ARG 18 H -0.09 0.47 -0.24 -0.55 8.46 8.04 2dazA12 ARG 18 HA -0.20 0.04 0.51 -0.75 4.34 3.93 2dazA12 ARG 18 HB2 -0.24 0.02 0.13 -0.04 1.90 1.76 2dazA12 ARG 18 HB3 -0.32 0.05 0.22 -0.04 1.80 1.71 2dazA12 ARG 18 HG2 -1.25 -0.03 -0.19 -0.04 1.67 0.16 2dazA12 ARG 18 HG3 -0.47 -0.03 0.05 -0.04 1.67 1.18 2dazA12 ARG 18 HD2 -0.34 -0.01 -0.03 -0.04 3.22 2.80 2dazA12 ARG 18 HD3 -0.42 -0.03 -0.02 -0.04 3.22 2.70 2dazA12 TYR 19 H -0.02 0.60 -0.13 -0.55 8.29 8.19 2dazA12 TYR 19 HA -0.04 0.13 0.78 -0.75 4.56 4.68 2dazA12 TYR 19 HB2 -0.02 0.08 0.01 -0.04 3.06 3.09 2dazA12 TYR 19 HB3 0.00 -0.08 0.11 -0.04 2.98 2.97 2dazA12 TYR 19 HD2 -0.03 0.05 -0.01 -0.04 7.15 7.11 2dazA12 TYR 19 HE2 -0.09 -0.02 -0.03 -0.04 6.85 6.66 2dazA12 ALA 20 H -0.01 0.18 -0.72 -0.55 8.40 7.31 2dazA12 ALA 20 HA 0.03 0.04 0.47 -0.75 4.34 4.13 2dazA12 ALA 20 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.45 2dazA12 ASP 21 H 0.00 0.11 -0.34 -0.55 8.40 7.63 2dazA12 ASP 21 HA 0.01 0.06 0.37 -0.75 4.63 4.32 2dazA12 ASP 21 HB2 -0.01 0.01 0.04 -0.04 2.71 2.72 2dazA12 ASP 21 HB3 0.01 -0.04 -0.04 -0.04 2.70 2.59 2dazA12 LEU 22 H 0.07 0.08 -0.51 -0.55 8.37 7.47 2dazA12 LEU 22 HA 0.07 -0.03 0.31 -0.75 4.35 3.95 2dazA12 LEU 22 HB2 0.09 0.14 -0.10 -0.04 1.64 1.73 2dazA12 LEU 22 HB3 0.10 -0.16 0.00 -0.04 1.64 1.54 2dazA12 LEU 22 HG 0.18 0.11 0.08 -0.04 1.64 1.97 2dazA12 LEU 22 HD13 0.12 -0.04 -0.02 -0.04 0.93 0.95 2dazA12 LEU 22 HD23 0.14 -0.02 -0.02 -0.04 0.89 0.96 2dazA12 PRO 23 HA 0.04 0.15 0.49 -0.51 4.44 4.62 2dazA12 PRO 23 HB2 0.04 -0.05 0.02 -0.04 2.28 2.25 2dazA12 PRO 23 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 2dazA12 PRO 23 HG2 0.06 -0.17 0.13 -0.04 2.03 2.01 2dazA12 PRO 23 HG3 0.06 0.04 0.09 -0.04 2.03 2.17 2dazA12 PRO 23 HD2 0.08 0.03 0.19 -0.04 3.68 3.94 2dazA12 PRO 23 HD3 0.06 0.18 0.18 -0.04 3.65 4.03 2dazA12 GLY 24 H 0.07 -0.02 -0.07 -0.55 8.43 7.86 2dazA12 GLY 24 HA2 0.06 0.07 0.37 -0.51 4.01 4.00 2dazA12 GLY 24 HA3 0.08 -0.16 -0.00 -0.51 4.01 3.42 2dazA12 GLU 25 H 0.12 0.33 0.16 -0.55 8.60 8.67 2dazA12 GLU 25 HA 0.02 0.29 0.95 -0.75 4.29 4.80 2dazA12 GLU 25 HB2 0.08 0.03 0.02 -0.04 2.09 2.17 2dazA12 GLU 25 HB3 0.16 -0.06 0.09 -0.04 1.99 2.14 2dazA12 GLU 25 HG2 -0.04 -0.04 -0.01 -0.04 2.34 2.21 2dazA12 GLU 25 HG3 -0.13 0.06 -0.00 -0.04 2.34 2.23 2dazA12 LEU 26 H -0.03 0.26 0.08 -0.55 8.37 8.13 2dazA12 LEU 26 HA -0.03 0.04 0.48 -0.75 4.35 4.08 2dazA12 LEU 26 HB2 -0.00 0.11 0.01 -0.04 1.64 1.72 2dazA12 LEU 26 HB3 -0.07 -0.03 0.04 -0.04 1.64 1.54 2dazA12 LEU 26 HG -0.10 0.02 -0.20 -0.04 1.64 1.31 2dazA12 LEU 26 HD13 -0.01 -0.00 -0.23 -0.04 0.93 0.65 2dazA12 LEU 26 HD23 0.00 -0.01 -0.26 -0.04 0.89 0.58 2dazA12 HIS 27 H -0.19 0.78 0.36 -0.55 8.41 8.82 2dazA12 HIS 27 HA -0.16 0.13 0.88 -0.75 4.63 4.73 2dazA12 HIS 27 HB2 -0.26 -0.04 0.00 -0.04 3.26 2.93 2dazA12 HIS 27 HB3 -0.25 -0.01 -0.10 -0.04 3.20 2.80 2dazA12 HIS 27 HD2 -0.03 -0.01 -0.04 -0.04 6.97 6.85 2dazA12 HIS 27 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.65 2dazA12 ILE 28 H -0.14 0.20 0.06 -0.55 8.25 7.81 2dazA12 ILE 28 HA -0.23 0.25 0.99 -0.75 4.18 4.44 2dazA12 ILE 28 HB -0.06 -0.00 0.12 -0.04 1.89 1.91 2dazA12 ILE 28 HG12 -0.08 -0.01 -0.10 -0.04 1.49 1.26 2dazA12 ILE 28 HG13 -0.12 -0.04 -0.18 -0.04 1.21 0.83 2dazA12 ILE 28 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.67 2dazA12 ILE 28 HD13 -0.03 -0.00 -0.07 -0.04 0.88 0.74 2dazA12 ILE 29 H -0.10 0.47 0.29 -0.55 8.25 8.36 2dazA12 ILE 29 HA 0.01 0.18 0.92 -0.75 4.18 4.53 2dazA12 ILE 29 HB 0.07 0.04 -0.07 -0.04 1.89 1.89 2dazA12 ILE 29 HG12 0.24 0.07 0.02 -0.04 1.49 1.77 2dazA12 ILE 29 HG13 0.16 -0.06 -0.09 -0.04 1.21 1.18 2dazA12 ILE 29 HG23 0.06 -0.01 -0.39 -0.04 0.93 0.55 2dazA12 ILE 29 HD13 0.27 -0.01 -0.16 -0.04 0.88 0.93 2dazA12 GLU 30 H 0.03 0.20 0.12 -0.55 8.60 8.40 2dazA12 GLU 30 HA 0.03 0.18 0.95 -0.75 4.29 4.70 2dazA12 GLU 30 HB2 0.02 0.00 0.13 -0.04 2.09 2.20 2dazA12 GLU 30 HB3 0.02 0.02 -0.07 -0.04 1.99 1.91 2dazA12 GLU 30 HG2 0.01 0.03 -0.18 -0.04 2.34 2.17 2dazA12 GLU 30 HG3 0.01 -0.07 -0.16 -0.04 2.34 2.08 2dazA12 LEU 31 H 0.04 0.44 0.28 -0.55 8.37 8.58 2dazA12 LEU 31 HA 0.03 0.17 0.93 -0.75 4.35 4.73 2dazA12 LEU 31 HB2 0.04 0.00 0.06 -0.04 1.64 1.70 2dazA12 LEU 31 HB3 0.03 -0.06 -0.10 -0.04 1.64 1.47 2dazA12 LEU 31 HG 0.08 0.06 -0.32 -0.04 1.64 1.41 2dazA12 LEU 31 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.85 2dazA12 LEU 31 HD23 0.05 0.06 -0.25 -0.04 0.89 0.71 2dazA12 GLU 32 H 0.02 0.16 0.07 -0.55 8.60 8.30 2dazA12 GLU 32 HA 0.01 0.22 0.62 -0.75 4.29 4.39 2dazA12 GLU 32 HB2 0.01 -0.04 0.04 -0.04 2.09 2.06 2dazA12 GLU 32 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 2dazA12 GLU 32 HG2 0.01 0.12 -0.22 -0.04 2.34 2.20 2dazA12 GLU 32 HG3 0.01 -0.08 -0.19 -0.04 2.34 2.03 2dazA12 LYS 33 H 0.01 0.82 0.39 -0.55 8.42 9.09 2dazA12 LYS 33 HA 0.01 -0.25 0.33 -0.75 4.32 3.65 2dazA12 LYS 33 HB2 0.01 -0.02 0.16 -0.04 1.87 1.97 2dazA12 LYS 33 HB3 0.01 0.06 -0.01 -0.04 1.79 1.80 2dazA12 LYS 33 HG2 0.01 -0.26 0.12 -0.04 1.46 1.29 2dazA12 LYS 33 HG3 0.01 0.31 0.11 -0.04 1.46 1.85 2dazA12 LYS 33 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.56 2dazA12 LYS 33 HD3 0.01 -0.09 -0.10 -0.04 1.68 1.46 2dazA12 LYS 33 HE2 0.00 0.26 -0.15 -0.04 2.99 3.06 2dazA12 LYS 33 HE3 0.00 -0.21 -0.31 -0.04 2.99 2.44 2dazA12 ASP 34 H 0.01 -0.11 0.12 -0.55 8.40 7.87 2dazA12 ASP 34 HA 0.00 0.23 0.57 -0.75 4.63 4.68 2dazA12 ASP 34 HB2 0.00 0.01 0.11 -0.04 2.71 2.79 2dazA12 ASP 34 HB3 0.00 -0.13 0.15 -0.04 2.70 2.68 2dazA12 LYS 35 H 0.00 0.17 0.15 -0.55 8.42 8.19 2dazA12 LYS 35 HA 0.00 0.09 0.32 -0.75 4.32 3.98 2dazA12 LYS 35 HB2 0.00 0.02 0.15 -0.04 1.87 2.00 2dazA12 LYS 35 HB3 0.00 -0.04 0.09 -0.04 1.79 1.80 2dazA12 LYS 35 HG2 0.00 0.03 0.05 -0.04 1.46 1.51 2dazA12 LYS 35 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 2dazA12 LYS 35 HD2 0.00 0.04 -0.58 -0.04 1.69 1.11 2dazA12 LYS 35 HD3 0.00 0.01 -0.14 -0.04 1.68 1.51 2dazA12 LYS 35 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.88 2dazA12 LYS 35 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 2dazA12 ASN 36 H 0.00 -0.12 -0.56 -0.55 8.53 7.31 2dazA12 ASN 36 HA 0.00 0.20 0.80 -0.75 4.76 5.01 2dazA12 ASN 36 HB2 0.00 -0.01 -0.05 -0.04 2.88 2.78 2dazA12 ASN 36 HB3 0.00 -0.06 -0.04 -0.04 2.79 2.66 2dazA12 ASN 36 HD21 0.00 0.00 -0.29 -0.04 7.03 6.71 2dazA12 ASN 36 HD22 0.00 -0.02 -0.18 -0.04 7.74 7.50 2dazA12 GLY 37 H 0.00 -0.21 -0.08 -0.55 8.43 7.60 2dazA12 GLY 37 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 2dazA12 GLY 37 HA3 0.00 0.34 0.85 -0.51 4.01 4.70 2dazA12 LEU 38 H 0.01 0.28 0.10 -0.55 8.37 8.22 2dazA12 LEU 38 HA 0.01 -0.13 0.45 -0.75 4.35 3.93 2dazA12 LEU 38 HB2 0.01 0.07 0.18 -0.04 1.64 1.86 2dazA12 LEU 38 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 2dazA12 LEU 38 HG 0.01 0.05 0.11 -0.04 1.64 1.78 2dazA12 LEU 38 HD13 0.02 0.02 -0.00 -0.04 0.93 0.94 2dazA12 LEU 38 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.77 2dazA12 GLY 39 H -0.00 0.08 0.37 -0.55 8.43 8.33 2dazA12 GLY 39 HA2 -0.00 0.17 0.56 -0.51 4.01 4.23 2dazA12 GLY 39 HA3 -0.01 -0.05 0.38 -0.51 4.01 3.82 2dazA12 LEU 40 H -0.01 0.39 0.19 -0.55 8.37 8.39 2dazA12 LEU 40 HA -0.03 0.07 0.84 -0.75 4.35 4.48 2dazA12 LEU 40 HB2 -0.02 0.02 -0.04 -0.04 1.64 1.56 2dazA12 LEU 40 HB3 -0.04 0.07 -0.07 -0.04 1.64 1.57 2dazA12 LEU 40 HG -0.02 -0.12 -0.75 -0.04 1.64 0.71 2dazA12 LEU 40 HD13 -0.03 -0.00 -0.14 -0.04 0.93 0.72 2dazA12 LEU 40 HD23 -0.06 0.04 -0.01 -0.04 0.89 0.82 2dazA12 SER 41 H -0.03 0.47 -0.01 -0.55 8.46 8.35 2dazA12 SER 41 HA -0.03 0.13 0.66 -0.75 4.49 4.49 2dazA12 SER 41 HB2 -0.03 -0.10 -0.08 -0.04 3.95 3.70 2dazA12 SER 41 HB3 -0.04 0.10 -0.14 -0.04 3.93 3.81 2dazA12 LEU 42 H -0.06 0.19 0.21 -0.55 8.37 8.17 2dazA12 LEU 42 HA -0.03 0.41 0.91 -0.75 4.35 4.90 2dazA12 LEU 42 HB2 -0.08 -0.04 0.05 -0.04 1.64 1.53 2dazA12 LEU 42 HB3 -0.00 -0.10 0.11 -0.04 1.64 1.61 2dazA12 LEU 42 HG -0.00 0.13 -0.04 -0.04 1.64 1.69 2dazA12 LEU 42 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.89 2dazA12 LEU 42 HD23 -0.01 -0.01 -0.21 -0.04 0.89 0.62 2dazA12 ALA 43 H -0.00 0.15 0.11 -0.55 8.40 8.11 2dazA12 ALA 43 HA -0.23 0.16 0.67 -0.75 4.34 4.19 2dazA12 ALA 43 HB3 -0.02 0.02 -0.18 -0.04 1.41 1.18 2dazA12 GLY 44 H -0.01 -0.03 0.14 -0.55 8.43 7.99 2dazA12 GLY 44 HA2 0.10 0.11 0.47 -0.51 4.01 4.19 2dazA12 GLY 44 HA3 0.12 0.04 0.39 -0.51 4.01 4.05 2dazA12 ASN 45 H 0.10 0.08 0.18 -0.55 8.53 8.35 2dazA12 ASN 45 HA 0.32 0.04 0.52 -0.75 4.76 4.88 2dazA12 ASN 45 HB2 0.29 -0.03 0.02 -0.04 2.88 3.11 2dazA12 ASN 45 HB3 0.10 0.16 -0.02 -0.04 2.79 2.99 2dazA12 ASN 45 HD21 0.44 -0.02 -0.07 -0.04 7.03 7.32 2dazA12 ASN 45 HD22 0.11 -0.03 0.02 -0.04 7.74 7.80 2dazA12 LYS 46 H 0.05 0.50 0.28 -0.55 8.42 8.70 2dazA12 LYS 46 HA 0.02 0.04 0.36 -0.75 4.32 3.98 2dazA12 LYS 46 HB2 0.01 -0.10 0.11 -0.04 1.87 1.85 2dazA12 LYS 46 HB3 0.00 -0.04 0.03 -0.04 1.79 1.75 2dazA12 LYS 46 HG2 -0.03 -0.05 -0.01 -0.04 1.46 1.34 2dazA12 LYS 46 HG3 -0.03 0.16 -0.07 -0.04 1.46 1.48 2dazA12 LYS 46 HD2 -0.08 0.21 -0.05 -0.04 1.69 1.72 2dazA12 LYS 46 HD3 -0.03 -0.14 0.05 -0.04 1.68 1.52 2dazA12 LYS 46 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 2dazA12 LYS 46 HE3 -0.04 -0.06 -0.12 -0.04 2.99 2.73 2dazA12 ASP 47 H 0.04 0.04 -0.39 -0.55 8.40 7.55 2dazA12 ASP 47 HA 0.02 0.11 0.79 -0.75 4.63 4.81 2dazA12 ASP 47 HB2 0.03 -0.01 0.10 -0.04 2.71 2.79 2dazA12 ASP 47 HB3 0.02 -0.06 0.01 -0.04 2.70 2.63 2dazA12 ARG 48 H 0.02 0.21 0.16 -0.55 8.46 8.30 2dazA12 ARG 48 HA 0.03 0.11 0.34 -0.75 4.34 4.06 2dazA12 ARG 48 HB2 0.01 0.02 0.00 -0.04 1.90 1.89 2dazA12 ARG 48 HB3 0.02 0.04 0.13 -0.04 1.80 1.95 2dazA12 ARG 48 HG2 0.01 -0.14 0.15 -0.04 1.67 1.66 2dazA12 ARG 48 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 2dazA12 ARG 48 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 2dazA12 ARG 48 HD3 0.01 0.05 0.07 -0.04 3.22 3.31 2dazA12 SER 49 H 0.01 0.01 -0.22 -0.55 8.46 7.71 2dazA12 SER 49 HA 0.00 0.01 0.29 -0.75 4.49 4.03 2dazA12 SER 49 HB2 0.01 -0.06 -0.02 -0.04 3.95 3.85 2dazA12 SER 49 HB3 0.01 0.02 -0.04 -0.04 3.93 3.87 2dazA12 ARG 50 H 0.02 0.37 -0.55 -0.55 8.46 7.74 2dazA12 ARG 50 HA -0.01 0.03 0.60 -0.75 4.34 4.20 2dazA12 ARG 50 HB2 0.04 0.17 0.10 -0.04 1.90 2.16 2dazA12 ARG 50 HB3 0.02 -0.08 -0.06 -0.04 1.80 1.64 2dazA12 ARG 50 HG2 0.02 0.02 0.00 -0.04 1.67 1.67 2dazA12 ARG 50 HG3 0.02 -0.05 -0.05 -0.04 1.67 1.56 2dazA12 ARG 50 HD2 0.06 -0.04 -0.01 -0.04 3.22 3.18 2dazA12 ARG 50 HD3 0.06 -0.00 -0.03 -0.04 3.22 3.21 2dazA12 MET 51 H -0.08 0.14 0.13 -0.55 8.47 8.12 2dazA12 MET 51 HA -0.06 0.17 0.99 -0.75 4.52 4.87 2dazA12 MET 51 HB2 -0.07 0.12 -0.07 -0.04 2.15 2.09 2dazA12 MET 51 HB3 -0.16 -0.05 0.19 -0.04 2.03 1.98 2dazA12 MET 51 HG2 -0.09 -0.10 -0.41 -0.04 2.63 1.99 2dazA12 MET 51 HG3 -0.11 0.10 -0.16 -0.04 2.56 2.35 2dazA12 MET 51 HE3 -0.05 0.03 -0.03 -0.04 2.10 2.02 2dazA12 SER 52 H -0.10 0.23 0.15 -0.55 8.46 8.20 2dazA12 SER 52 HA -0.27 0.09 0.65 -0.75 4.49 4.21 2dazA12 SER 52 HB2 -0.16 0.01 -0.34 -0.04 3.95 3.41 2dazA12 SER 52 HB3 -0.52 -0.02 -0.13 -0.04 3.93 3.22 2dazA12 ILE 53 H -0.31 0.24 0.12 -0.55 8.25 7.75 2dazA12 ILE 53 HA -0.16 0.08 0.83 -0.75 4.18 4.18 2dazA12 ILE 53 HB -0.11 0.06 0.08 -0.04 1.89 1.89 2dazA12 ILE 53 HG12 -0.00 -0.10 -0.15 -0.04 1.49 1.19 2dazA12 ILE 53 HG13 -0.10 -0.03 -0.18 -0.04 1.21 0.86 2dazA12 ILE 53 HG23 -0.01 -0.03 -0.04 -0.04 0.93 0.81 2dazA12 ILE 53 HD13 -0.02 0.01 -0.15 -0.04 0.88 0.67 2dazA12 PHE 54 H -0.02 0.10 0.16 -0.55 8.34 8.03 2dazA12 PHE 54 HA -0.02 0.32 0.95 -0.75 4.62 5.11 2dazA12 PHE 54 HB2 -0.03 0.14 -0.04 -0.04 3.15 3.18 2dazA12 PHE 54 HB3 -0.03 -0.02 -0.09 -0.04 3.06 2.87 2dazA12 PHE 54 HD2 -0.01 0.16 -0.20 -0.04 7.28 7.19 2dazA12 PHE 54 HE2 0.01 -0.05 -0.13 -0.04 7.38 7.18 2dazA12 PHE 54 HZ 0.01 -0.02 -0.14 -0.04 7.32 7.13 2dazA12 VAL 55 H 0.13 0.24 0.00 -0.55 8.24 8.07 2dazA12 VAL 55 HA -0.01 0.32 0.97 -0.75 4.13 4.66 2dazA12 VAL 55 HB -0.09 -0.15 0.36 -0.04 2.12 2.19 2dazA12 VAL 55 HG13 -0.09 -0.04 -0.10 -0.04 0.97 0.70 2dazA12 VAL 55 HG23 -0.12 -0.03 -0.20 -0.04 0.95 0.56 2dazA12 VAL 56 H -0.00 0.54 0.06 -0.55 8.24 8.29 2dazA12 VAL 56 HA -0.03 0.12 0.63 -0.75 4.13 4.09 2dazA12 VAL 56 HB -0.03 -0.01 0.12 -0.04 2.12 2.16 2dazA12 VAL 56 HG13 -0.00 0.03 -0.29 -0.04 0.97 0.67 2dazA12 VAL 56 HG23 -0.03 0.00 -0.24 -0.04 0.95 0.64 2dazA12 GLY 57 H -0.04 0.14 -0.60 -0.55 8.43 7.39 2dazA12 GLY 57 HA2 -0.03 0.07 0.31 -0.51 4.01 3.85 2dazA12 GLY 57 HA3 -0.03 0.08 0.35 -0.51 4.01 3.91 2dazA12 ILE 58 H -0.03 0.25 -0.03 -0.55 8.25 7.89 2dazA12 ILE 58 HA -0.03 0.14 0.91 -0.75 4.18 4.45 2dazA12 ILE 58 HB -0.03 0.03 -0.01 -0.04 1.89 1.83 2dazA12 ILE 58 HG12 -0.07 0.02 -0.21 -0.04 1.49 1.19 2dazA12 ILE 58 HG13 -0.06 -0.13 -0.72 -0.04 1.21 0.26 2dazA12 ILE 58 HG23 -0.03 0.04 -0.32 -0.04 0.93 0.59 2dazA12 ILE 58 HD13 -0.07 -0.05 -0.47 -0.04 0.88 0.26 2dazA12 ASN 59 H -0.02 0.18 -0.14 -0.55 8.53 8.01 2dazA12 ASN 59 HA -0.01 0.11 0.34 -0.75 4.76 4.44 2dazA12 ASN 59 HB2 -0.01 -0.00 -0.05 -0.04 2.88 2.77 2dazA12 ASN 59 HB3 -0.01 -0.16 0.18 -0.04 2.79 2.76 2dazA12 ASN 59 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.92 2dazA12 ASN 59 HD22 -0.01 0.07 -0.04 -0.04 7.74 7.73 2dazA12 PRO 60 HA -0.01 0.13 0.42 -0.51 4.44 4.47 2dazA12 PRO 60 HB2 -0.01 0.04 0.09 -0.04 2.28 2.36 2dazA12 PRO 60 HB3 -0.01 0.06 0.14 -0.04 2.02 2.18 2dazA12 PRO 60 HG2 -0.01 0.02 0.00 -0.04 2.03 2.00 2dazA12 PRO 60 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 2dazA12 PRO 60 HD2 -0.01 0.02 0.19 -0.04 3.68 3.84 2dazA12 PRO 60 HD3 -0.01 0.19 0.16 -0.04 3.65 3.95 2dazA12 GLU 61 H -0.01 -0.11 -0.70 -0.55 8.60 7.23 2dazA12 GLU 61 HA -0.00 0.24 0.82 -0.75 4.29 4.59 2dazA12 GLU 61 HB2 -0.00 0.02 0.05 -0.04 2.09 2.11 2dazA12 GLU 61 HB3 -0.00 0.01 -0.03 -0.04 1.99 1.93 2dazA12 GLU 61 HG2 -0.00 -0.16 -0.02 -0.04 2.34 2.11 2dazA12 GLU 61 HG3 -0.00 -0.00 -0.22 -0.04 2.34 2.08 2dazA12 GLY 62 H -0.00 0.07 -0.10 -0.55 8.43 7.85 2dazA12 GLY 62 HA2 0.00 0.10 0.60 -0.51 4.01 4.20 2dazA12 GLY 62 HA3 -0.00 -0.10 0.48 -0.51 4.01 3.88 2dazA12 PRO 63 HA 0.01 0.18 0.47 -0.51 4.44 4.59 2dazA12 PRO 63 HB2 0.02 -0.00 -0.12 -0.04 2.28 2.14 2dazA12 PRO 63 HB3 0.01 0.30 0.03 -0.04 2.02 2.32 2dazA12 PRO 63 HG2 0.01 -0.08 0.03 -0.04 2.03 1.96 2dazA12 PRO 63 HG3 0.01 0.06 -0.21 -0.04 2.03 1.85 2dazA12 PRO 63 HD2 0.00 -0.06 0.31 -0.04 3.68 3.89 2dazA12 PRO 63 HD3 0.00 0.04 0.13 -0.04 3.65 3.79 2dazA12 ALA 64 H 0.01 0.13 -0.03 -0.55 8.40 7.96 2dazA12 ALA 64 HA 0.01 -0.00 0.28 -0.75 4.34 3.87 2dazA12 ALA 64 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.36 2dazA12 ALA 65 H -0.00 0.07 -0.84 -0.55 8.40 7.08 2dazA12 ALA 65 HA -0.01 0.09 0.50 -0.75 4.34 4.17 2dazA12 ALA 65 HB3 -0.01 0.09 -0.07 -0.04 1.41 1.38 2dazA12 ALA 66 H 0.00 0.15 -0.06 -0.55 8.40 7.94 2dazA12 ALA 66 HA 0.00 0.08 0.45 -0.75 4.34 4.12 2dazA12 ALA 66 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 2dazA12 ASP 67 H 0.01 0.53 0.01 -0.55 8.40 8.40 2dazA12 ASP 67 HA 0.01 0.05 0.35 -0.75 4.63 4.29 2dazA12 ASP 67 HB2 0.02 -0.06 0.00 -0.04 2.71 2.63 2dazA12 ASP 67 HB3 0.03 -0.11 -0.11 -0.04 2.70 2.47 2dazA12 GLY 68 H 0.01 0.15 -0.56 -0.55 8.43 7.48 2dazA12 GLY 68 HA2 0.00 0.07 0.25 -0.51 4.01 3.82 2dazA12 GLY 68 HA3 0.01 0.10 0.37 -0.51 4.01 3.98 2dazA12 ARG 69 H 0.02 -0.00 -0.02 -0.55 8.46 7.91 2dazA12 ARG 69 HA 0.03 0.25 0.86 -0.75 4.34 4.72 2dazA12 ARG 69 HB2 0.07 -0.12 -0.06 -0.04 1.90 1.75 2dazA12 ARG 69 HB3 0.09 -0.03 -0.12 -0.04 1.80 1.70 2dazA12 ARG 69 HG2 0.03 0.12 -0.15 -0.04 1.67 1.63 2dazA12 ARG 69 HG3 0.03 0.05 -0.40 -0.04 1.67 1.31 2dazA12 ARG 69 HD2 0.06 -0.05 -0.09 -0.04 3.22 3.10 2dazA12 ARG 69 HD3 0.04 0.03 -0.06 -0.04 3.22 3.19 2dazA12 MET 70 H 0.03 -0.03 0.11 -0.55 8.47 8.03 2dazA12 MET 70 HA -0.02 0.07 0.45 -0.75 4.52 4.26 2dazA12 MET 70 HB2 -0.04 -0.02 0.09 -0.04 2.15 2.14 2dazA12 MET 70 HB3 -0.17 0.06 -0.06 -0.04 2.03 1.81 2dazA12 MET 70 HG2 -0.30 0.04 -0.01 -0.04 2.63 2.32 2dazA12 MET 70 HG3 0.10 -0.03 -0.03 -0.04 2.56 2.57 2dazA12 MET 70 HE3 -0.77 0.01 -0.06 -0.04 2.10 1.23 2dazA12 ARG 71 H -0.23 0.11 0.14 -0.55 8.46 7.93 2dazA12 ARG 71 HA -0.07 0.22 0.70 -0.75 4.34 4.44 2dazA12 ARG 71 HB2 -0.06 -0.05 -0.11 -0.04 1.90 1.65 2dazA12 ARG 71 HB3 -0.04 -0.03 0.07 -0.04 1.80 1.75 2dazA12 ARG 71 HG2 -0.03 0.05 -0.88 -0.04 1.67 0.77 2dazA12 ARG 71 HG3 -0.04 -0.02 -0.16 -0.04 1.67 1.42 2dazA12 ARG 71 HD2 -0.02 0.03 -0.14 -0.04 3.22 3.04 2dazA12 ARG 71 HD3 -0.03 -0.07 -0.04 -0.04 3.22 3.04 2dazA12 ILE 72 H -0.05 0.17 0.09 -0.55 8.25 7.91 2dazA12 ILE 72 HA -0.06 0.27 0.72 -0.75 4.18 4.34 2dazA12 ILE 72 HB -0.04 -0.01 0.15 -0.04 1.89 1.95 2dazA12 ILE 72 HG12 -0.04 -0.01 0.04 -0.04 1.49 1.44 2dazA12 ILE 72 HG13 -0.04 0.05 -0.06 -0.04 1.21 1.12 2dazA12 ILE 72 HG23 -0.04 -0.02 -0.02 -0.04 0.93 0.80 2dazA12 ILE 72 HD13 -0.05 -0.04 -0.33 -0.04 0.88 0.42 2dazA12 GLY 73 H -0.04 0.41 0.33 -0.55 8.43 8.58 2dazA12 GLY 73 HA2 -0.05 0.05 0.12 -0.51 4.01 3.62 2dazA12 GLY 73 HA3 -0.03 0.18 0.80 -0.51 4.01 4.45 2dazA12 ASP 74 H -0.09 0.24 -0.02 -0.55 8.40 7.98 2dazA12 ASP 74 HA 0.09 0.31 0.55 -0.75 4.63 4.83 2dazA12 ASP 74 HB2 -0.49 0.01 0.13 -0.04 2.71 2.32 2dazA12 ASP 74 HB3 -0.59 -0.06 -0.05 -0.04 2.70 1.95 2dazA12 GLU 75 H 0.18 0.18 0.27 -0.55 8.60 8.69 2dazA12 GLU 75 HA 0.04 0.34 1.12 -0.75 4.29 5.03 2dazA12 GLU 75 HB2 0.38 0.02 0.05 -0.04 2.09 2.49 2dazA12 GLU 75 HB3 0.14 -0.13 0.23 -0.04 1.99 2.19 2dazA12 GLU 75 HG2 -0.10 0.11 -0.19 -0.04 2.34 2.11 2dazA12 GLU 75 HG3 -0.55 0.10 0.01 -0.04 2.34 1.86 2dazA12 LEU 76 H -0.02 0.21 -0.04 -0.55 8.37 7.97 2dazA12 LEU 76 HA 0.12 -0.02 0.30 -0.75 4.35 3.99 2dazA12 LEU 76 HB2 -0.02 -0.03 -0.01 -0.04 1.64 1.55 2dazA12 LEU 76 HB3 0.03 0.01 -0.11 -0.04 1.64 1.54 2dazA12 LEU 76 HG -0.01 0.03 -0.13 -0.04 1.64 1.48 2dazA12 LEU 76 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 2dazA12 LEU 76 HD23 0.10 -0.00 -0.14 -0.04 0.89 0.81 2dazA12 LEU 77 H 0.00 0.46 0.43 -0.55 8.37 8.71 2dazA12 LEU 77 HA -0.04 0.13 1.03 -0.75 4.35 4.71 2dazA12 LEU 77 HB2 -0.34 0.09 0.16 -0.04 1.64 1.51 2dazA12 LEU 77 HB3 -0.77 -0.06 0.09 -0.04 1.64 0.86 2dazA12 LEU 77 HG -0.20 0.21 -0.05 -0.04 1.64 1.56 2dazA12 LEU 77 HD13 -0.68 -0.04 -0.15 -0.04 0.93 0.02 2dazA12 LEU 77 HD23 -0.32 -0.01 0.02 -0.04 0.89 0.53 2dazA12 GLU 78 H 0.01 0.29 0.39 -0.55 8.60 8.75 2dazA12 GLU 78 HA 0.09 0.32 0.85 -0.75 4.29 4.80 2dazA12 GLU 78 HB2 0.10 -0.05 -0.01 -0.04 2.09 2.09 2dazA12 GLU 78 HB3 0.15 -0.07 -0.06 -0.04 1.99 1.96 2dazA12 GLU 78 HG2 0.22 0.13 -0.15 -0.04 2.34 2.50 2dazA12 GLU 78 HG3 0.17 -0.08 -0.44 -0.04 2.34 1.94 2dazA12 ILE 79 H 0.05 0.60 0.23 -0.55 8.25 8.58 2dazA12 ILE 79 HA 0.03 0.33 0.87 -0.75 4.18 4.66 2dazA12 ILE 79 HB 0.02 0.05 -0.04 -0.04 1.89 1.89 2dazA12 ILE 79 HG12 0.06 -0.01 0.06 -0.04 1.49 1.55 2dazA12 ILE 79 HG13 0.05 -0.15 -0.83 -0.04 1.21 0.23 2dazA12 ILE 79 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 2dazA12 ILE 79 HD13 0.03 0.00 -0.15 -0.04 0.88 0.72 2dazA12 ASN 80 H 0.01 0.32 0.23 -0.55 8.53 8.54 2dazA12 ASN 80 HA -0.02 -0.04 0.39 -0.75 4.76 4.34 2dazA12 ASN 80 HB2 -0.00 -0.03 -0.04 -0.04 2.88 2.77 2dazA12 ASN 80 HB3 -0.02 0.18 -0.05 -0.04 2.79 2.85 2dazA12 ASN 80 HD21 -0.03 -0.00 0.06 -0.04 7.03 7.02 2dazA12 ASN 80 HD22 -0.03 0.04 0.09 -0.04 7.74 7.79 2dazA12 ASN 81 H -0.03 -0.02 -0.27 -0.55 8.53 7.66 2dazA12 ASN 81 HA -0.18 -0.06 0.23 -0.75 4.76 4.00 2dazA12 ASN 81 HB2 -0.15 0.24 -0.25 -0.04 2.88 2.68 2dazA12 ASN 81 HB3 -0.39 0.00 0.25 -0.04 2.79 2.60 2dazA12 ASN 81 HD21 -0.47 -0.00 0.01 -0.04 7.03 6.53 2dazA12 ASN 81 HD22 -0.05 -0.02 -0.02 -0.04 7.74 7.61 2dazA12 GLN 82 H -0.01 -0.10 -0.19 -0.55 8.47 7.63 2dazA12 GLN 82 HA -0.02 0.08 0.63 -0.75 4.36 4.29 2dazA12 GLN 82 HB2 -0.01 0.26 -0.03 -0.04 2.15 2.33 2dazA12 GLN 82 HB3 0.01 -0.01 -0.10 -0.04 2.02 1.88 2dazA12 GLN 82 HG2 -0.05 -0.00 0.14 -0.04 2.40 2.44 2dazA12 GLN 82 HG3 -0.06 0.21 -0.37 -0.04 2.39 2.12 2dazA12 GLN 82 HE21 -0.04 0.10 -0.02 -0.04 6.97 6.98 2dazA12 GLN 82 HE22 -0.02 -0.05 -0.01 -0.04 7.69 7.57 2dazA12 ILE 83 H 0.16 0.18 0.09 -0.55 8.25 8.13 2dazA12 ILE 83 HA 0.17 0.11 0.71 -0.75 4.18 4.42 2dazA12 ILE 83 HB 0.16 0.04 0.11 -0.04 1.89 2.16 2dazA12 ILE 83 HG12 0.27 -0.02 -0.01 -0.04 1.49 1.70 2dazA12 ILE 83 HG13 0.41 -0.04 0.03 -0.04 1.21 1.57 2dazA12 ILE 83 HG23 0.20 -0.03 0.00 -0.04 0.93 1.06 2dazA12 ILE 83 HD13 0.05 0.02 -0.01 -0.04 0.88 0.90 2dazA12 LEU 84 H 0.12 0.56 0.30 -0.55 8.37 8.80 2dazA12 LEU 84 HA 0.05 0.19 0.65 -0.75 4.35 4.48 2dazA12 LEU 84 HB2 0.03 0.05 -0.19 -0.04 1.64 1.49 2dazA12 LEU 84 HB3 0.01 -0.06 -0.07 -0.04 1.64 1.47 2dazA12 LEU 84 HG 0.05 0.07 -0.19 -0.04 1.64 1.54 2dazA12 LEU 84 HD13 0.02 -0.03 -0.28 -0.04 0.93 0.60 2dazA12 LEU 84 HD23 0.02 0.02 -0.24 -0.04 0.89 0.65 2dazA12 TYR 85 H 0.21 0.13 0.11 -0.55 8.29 8.19 2dazA12 TYR 85 HA 0.01 -0.01 0.43 -0.75 4.56 4.23 2dazA12 TYR 85 HB2 0.13 0.01 0.22 -0.04 3.06 3.38 2dazA12 TYR 85 HB3 0.11 -0.01 0.19 -0.04 2.98 3.23 2dazA12 TYR 85 HD2 0.07 -0.00 0.02 -0.04 7.15 7.20 2dazA12 TYR 85 HE2 0.05 -0.02 0.00 -0.04 6.85 6.85 2dazA12 GLY 86 H -0.20 0.04 0.36 -0.55 8.43 8.09 2dazA12 GLY 86 HA2 -0.18 -0.01 0.36 -0.51 4.01 3.67 2dazA12 GLY 86 HA3 -0.04 0.18 0.95 -0.51 4.01 4.59 2dazA12 ARG 87 H -0.09 0.11 0.24 -0.55 8.46 8.17 2dazA12 ARG 87 HA -0.04 0.14 0.73 -0.75 4.34 4.41 2dazA12 ARG 87 HB2 -0.02 0.08 -0.02 -0.04 1.90 1.90 2dazA12 ARG 87 HB3 -0.03 -0.11 0.08 -0.04 1.80 1.70 2dazA12 ARG 87 HG2 -0.01 -0.05 0.00 -0.04 1.67 1.58 2dazA12 ARG 87 HG3 0.00 0.14 -0.72 -0.04 1.67 1.05 2dazA12 ARG 87 HD2 0.03 0.01 -0.07 -0.04 3.22 3.15 2dazA12 ARG 87 HD3 0.01 -0.08 -0.07 -0.04 3.22 3.03 2dazA12 SER 88 H -0.07 0.16 0.14 -0.55 8.46 8.14 2dazA12 SER 88 HA -0.12 0.14 0.57 -0.75 4.49 4.33 2dazA12 SER 88 HB2 -0.36 -0.05 0.10 -0.04 3.95 3.59 2dazA12 SER 88 HB3 -0.14 0.13 0.11 -0.04 3.93 4.00 2dazA12 HIS 89 H -0.19 0.21 0.17 -0.55 8.41 8.05 2dazA12 HIS 89 HA -0.04 0.07 0.33 -0.75 4.63 4.24 2dazA12 HIS 89 HB2 -0.02 0.06 -0.02 -0.04 3.26 3.24 2dazA12 HIS 89 HB3 -0.03 0.01 0.08 -0.04 3.20 3.22 2dazA12 HIS 89 HD2 -0.01 0.01 0.13 -0.04 6.97 7.05 2dazA12 HIS 89 HE1 -0.00 0.15 0.04 -0.04 7.75 7.89 2dazA12 GLN 90 H -0.71 0.10 -0.20 -0.55 8.47 7.11 2dazA12 GLN 90 HA 0.06 0.08 0.32 -0.75 4.36 4.07 2dazA12 GLN 90 HB2 -0.20 -0.07 0.03 -0.04 2.15 1.87 2dazA12 GLN 90 HB3 -0.05 0.07 -0.05 -0.04 2.02 1.94 2dazA12 GLN 90 HG2 0.03 0.06 0.04 -0.04 2.40 2.49 2dazA12 GLN 90 HG3 0.03 -0.03 0.06 -0.04 2.39 2.40 2dazA12 GLN 90 HE21 -0.02 0.03 0.01 -0.04 6.97 6.94 2dazA12 GLN 90 HE22 -0.02 0.00 -0.00 -0.04 7.69 7.63 2dazA12 ASN 91 H -0.10 0.20 -0.46 -0.55 8.53 7.62 2dazA12 ASN 91 HA -0.02 0.05 0.37 -0.75 4.76 4.40 2dazA12 ASN 91 HB2 -0.04 0.21 0.09 -0.04 2.88 3.09 2dazA12 ASN 91 HB3 -0.02 0.03 -0.03 -0.04 2.79 2.73 2dazA12 ASN 91 HD21 -0.02 0.07 0.03 -0.04 7.03 7.07 2dazA12 ASN 91 HD22 -0.03 0.01 0.04 -0.04 7.74 7.72 2dazA12 ALA 92 H -0.01 0.30 -0.14 -0.55 8.40 8.01 2dazA12 ALA 92 HA 0.01 0.03 0.28 -0.75 4.34 3.90 2dazA12 ALA 92 HB3 0.02 0.03 0.04 -0.04 1.41 1.45 2dazA12 SER 93 H 0.03 0.38 -0.10 -0.55 8.46 8.22 2dazA12 SER 93 HA 0.02 -0.01 0.35 -0.75 4.49 4.09 2dazA12 SER 93 HB2 0.04 0.08 0.11 -0.04 3.95 4.14 2dazA12 SER 93 HB3 0.02 0.02 -0.02 -0.04 3.93 3.91 2dazA12 ALA 94 H 0.01 0.39 -0.40 -0.55 8.40 7.86 2dazA12 ALA 94 HA 0.00 -0.01 0.41 -0.75 4.34 3.99 2dazA12 ALA 94 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 2dazA12 ILE 95 H 0.00 0.60 -0.01 -0.55 8.25 8.29 2dazA12 ILE 95 HA -0.00 0.00 0.35 -0.75 4.18 3.77 2dazA12 ILE 95 HB 0.01 0.10 0.09 -0.04 1.89 2.04 2dazA12 ILE 95 HG12 -0.00 -0.03 -0.02 -0.04 1.49 1.40 2dazA12 ILE 95 HG13 0.00 0.12 0.03 -0.04 1.21 1.32 2dazA12 ILE 95 HG23 -0.00 -0.00 -0.17 -0.04 0.93 0.72 2dazA12 ILE 95 HD13 0.01 -0.04 -0.17 -0.04 0.88 0.64 2dazA12 ILE 96 H 0.01 0.40 -0.33 -0.55 8.25 7.78 2dazA12 ILE 96 HA 0.01 -0.01 0.39 -0.75 4.18 3.81 2dazA12 ILE 96 HB 0.01 0.20 0.17 -0.04 1.89 2.23 2dazA12 ILE 96 HG12 0.02 -0.08 -0.04 -0.04 1.49 1.35 2dazA12 ILE 96 HG13 0.02 0.08 -0.05 -0.04 1.21 1.21 2dazA12 ILE 96 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.81 2dazA12 ILE 96 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.74 2dazA12 LYS 97 H 0.01 0.50 -0.02 -0.55 8.42 8.36 2dazA12 LYS 97 HA 0.00 -0.01 0.37 -0.75 4.32 3.93 2dazA12 LYS 97 HB2 0.00 0.03 0.18 -0.04 1.87 2.04 2dazA12 LYS 97 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 2dazA12 LYS 97 HG2 0.00 0.00 -0.01 -0.04 1.46 1.41 2dazA12 LYS 97 HG3 0.00 -0.01 0.07 -0.04 1.46 1.49 2dazA12 LYS 97 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 2dazA12 LYS 97 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 2dazA12 LYS 97 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 2dazA12 LYS 97 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 2dazA12 THR 98 H -0.00 0.37 -0.31 -0.55 8.28 7.79 2dazA12 THR 98 HA -0.00 0.00 0.48 -0.75 4.39 4.11 2dazA12 THR 98 HB -0.01 -0.09 0.06 -0.04 4.32 4.24 2dazA12 THR 98 HG23 -0.00 -0.04 -0.01 -0.04 1.22 1.12 2dazA12 ALA 99 H -0.00 0.20 -0.34 -0.55 8.40 7.71 2dazA12 ALA 99 HA -0.01 -0.04 0.49 -0.75 4.34 4.02 2dazA12 ALA 99 HB3 -0.00 -0.01 0.14 -0.04 1.41 1.50 2dazA12 PRO 100 HA -0.00 0.11 0.40 -0.51 4.44 4.43 2dazA12 PRO 100 HB2 -0.00 -0.14 0.08 -0.04 2.28 2.18 2dazA12 PRO 100 HB3 -0.00 0.03 0.14 -0.04 2.02 2.15 2dazA12 PRO 100 HG2 -0.00 0.21 0.05 -0.04 2.03 2.24 2dazA12 PRO 100 HG3 -0.01 -0.01 0.10 -0.04 2.03 2.07 2dazA12 PRO 100 HD2 -0.01 0.03 0.22 -0.04 3.68 3.89 2dazA12 PRO 100 HD3 -0.01 0.15 0.22 -0.04 3.65 3.98 2dazA12 SER 101 H 0.00 0.10 0.13 -0.55 8.46 8.14 2dazA12 SER 101 HA 0.00 0.11 0.36 -0.75 4.49 4.22 2dazA12 SER 101 HB2 0.00 -0.08 0.16 -0.04 3.95 3.99 2dazA12 SER 101 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 2dazA12 LYS 102 H 0.00 0.05 -0.15 -0.55 8.42 7.76 2dazA12 LYS 102 HA 0.01 0.02 0.54 -0.75 4.32 4.14 2dazA12 LYS 102 HB2 0.01 -0.02 0.04 -0.04 1.87 1.85 2dazA12 LYS 102 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 2dazA12 LYS 102 HG2 0.01 -0.02 -0.22 -0.04 1.46 1.18 2dazA12 LYS 102 HG3 0.01 -0.01 -0.13 -0.04 1.46 1.29 2dazA12 LYS 102 HD2 0.01 0.00 -0.04 -0.04 1.69 1.61 2dazA12 LYS 102 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.55 2dazA12 LYS 102 HE2 0.01 0.00 -0.10 -0.04 2.99 2.86 2dazA12 LYS 102 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 2dazA12 VAL 103 H 0.01 0.32 0.22 -0.55 8.24 8.25 2dazA12 VAL 103 HA 0.01 0.15 0.94 -0.75 4.13 4.47 2dazA12 VAL 103 HB 0.02 -0.04 0.09 -0.04 2.12 2.15 2dazA12 VAL 103 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 2dazA12 VAL 103 HG23 0.01 0.09 -0.23 -0.04 0.95 0.78 2dazA12 LYS 104 H 0.01 0.13 0.17 -0.55 8.42 8.18 2dazA12 LYS 104 HA 0.02 0.17 0.86 -0.75 4.32 4.62 2dazA12 LYS 104 HB2 0.01 0.06 -0.03 -0.04 1.87 1.87 2dazA12 LYS 104 HB3 0.01 -0.10 0.15 -0.04 1.79 1.82 2dazA12 LYS 104 HG2 0.02 0.03 -0.47 -0.04 1.46 0.99 2dazA12 LYS 104 HG3 0.01 0.03 -0.15 -0.04 1.46 1.31 2dazA12 LYS 104 HD2 0.02 0.03 -0.06 -0.04 1.69 1.64 2dazA12 LYS 104 HD3 0.03 -0.07 -0.11 -0.04 1.68 1.49 2dazA12 LYS 104 HE2 0.02 -0.01 -0.14 -0.04 2.99 2.82 2dazA12 LYS 104 HE3 0.01 0.03 -0.11 -0.04 2.99 2.88 2dazA12 LEU 105 H 0.05 0.46 0.26 -0.55 8.37 8.59 2dazA12 LEU 105 HA 0.07 0.22 1.05 -0.75 4.35 4.94 2dazA12 LEU 105 HB2 0.19 0.06 0.22 -0.04 1.64 2.07 2dazA12 LEU 105 HB3 0.20 -0.02 0.02 -0.04 1.64 1.80 2dazA12 LEU 105 HG 0.07 -0.03 -0.20 -0.04 1.64 1.43 2dazA12 LEU 105 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.97 2dazA12 LEU 105 HD23 0.06 0.00 -0.08 -0.04 0.89 0.83 2dazA12 VAL 106 H 0.05 0.64 0.29 -0.55 8.24 8.68 2dazA12 VAL 106 HA -0.14 0.20 0.96 -0.75 4.13 4.40 2dazA12 VAL 106 HB 0.01 -0.10 0.22 -0.04 2.12 2.22 2dazA12 VAL 106 HG13 -0.04 0.03 -0.19 -0.04 0.97 0.72 2dazA12 VAL 106 HG23 0.02 -0.00 -0.21 -0.04 0.95 0.71 2dazA12 PHE 107 H -0.53 0.49 0.16 -0.55 8.34 7.91 2dazA12 PHE 107 HA -0.07 0.28 0.86 -0.75 4.62 4.93 2dazA12 PHE 107 HB2 0.01 -0.10 -0.23 -0.04 3.15 2.79 2dazA12 PHE 107 HB3 -0.00 -0.07 -0.31 -0.04 3.06 2.64 2dazA12 PHE 107 HD2 0.03 0.01 -0.35 -0.04 7.28 6.93 2dazA12 PHE 107 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.23 2dazA12 PHE 107 HZ 0.00 0.03 -0.16 -0.04 7.32 7.15 2dazA12 ILE 108 H 0.25 0.18 0.15 -0.55 8.25 8.28 2dazA12 ILE 108 HA 0.11 0.22 0.83 -0.75 4.18 4.59 2dazA12 ILE 108 HB 0.04 0.08 -0.14 -0.04 1.89 1.83 2dazA12 ILE 108 HG12 0.11 -0.13 -0.40 -0.04 1.49 1.04 2dazA12 ILE 108 HG13 0.10 -0.03 -0.61 -0.04 1.21 0.63 2dazA12 ILE 108 HG23 0.13 -0.04 0.02 -0.04 0.93 1.00 2dazA12 ILE 108 HD13 0.08 0.06 -0.37 -0.04 0.88 0.61 2dazA12 ARG 109 H 0.20 0.58 0.07 -0.55 8.46 8.76 2dazA12 ARG 109 HA 0.17 0.14 0.86 -0.75 4.34 4.76 2dazA12 ARG 109 HB2 0.25 0.06 -0.02 -0.04 1.90 2.15 2dazA12 ARG 109 HB3 0.25 -0.00 0.26 -0.04 1.80 2.27 2dazA12 ARG 109 HG2 0.07 -0.05 -0.10 -0.04 1.67 1.54 2dazA12 ARG 109 HG3 0.06 -0.01 -0.10 -0.04 1.67 1.57 2dazA12 ARG 109 HD2 -0.22 0.03 -0.04 -0.04 3.22 2.95 2dazA12 ARG 109 HD3 -0.05 0.01 -0.06 -0.04 3.22 3.08 2dazA12 ASN 110 H 0.10 0.33 -0.08 -0.55 8.53 8.34 2dazA12 ASN 110 HA 0.06 0.22 1.00 -0.75 4.76 5.28 2dazA12 ASN 110 HB2 0.08 -0.01 -0.03 -0.04 2.88 2.88 2dazA12 ASN 110 HB3 0.08 0.08 0.10 -0.04 2.79 3.01 2dazA12 ASN 110 HD21 0.07 0.05 0.00 -0.04 7.03 7.11 2dazA12 ASN 110 HD22 0.04 0.07 -0.02 -0.04 7.74 7.79 2dazA12 GLU 111 H 0.03 0.27 0.10 -0.55 8.60 8.46 2dazA12 GLU 111 HA -0.00 0.13 0.37 -0.75 4.29 4.04 2dazA12 GLU 111 HB2 0.01 0.06 0.13 -0.04 2.09 2.25 2dazA12 GLU 111 HB3 0.00 -0.01 0.07 -0.04 1.99 2.01 2dazA12 GLU 111 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.29 2dazA12 GLU 111 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 2dazA12 ASP 112 H 0.00 0.08 -0.20 -0.55 8.40 7.74 2dazA12 ASP 112 HA -0.03 0.12 0.39 -0.75 4.63 4.35 2dazA12 ASP 112 HB2 0.00 -0.02 0.01 -0.04 2.71 2.66 2dazA12 ASP 112 HB3 -0.01 0.04 0.04 -0.04 2.70 2.72 2dazA12 ALA 113 H -0.02 0.21 -0.49 -0.55 8.40 7.55 2dazA12 ALA 113 HA -0.19 -0.03 0.37 -0.75 4.34 3.73 2dazA12 ALA 113 HB3 -0.00 -0.01 0.14 -0.04 1.41 1.50 2dazA12 VAL 114 H -0.07 0.34 -0.20 -0.55 8.24 7.76 2dazA12 VAL 114 HA -0.11 -0.03 0.27 -0.75 4.13 3.50 2dazA12 VAL 114 HB -0.06 -0.03 0.04 -0.04 2.12 2.02 2dazA12 VAL 114 HG13 -0.04 0.03 0.13 -0.04 0.97 1.05 2dazA12 VAL 114 HG23 -0.05 -0.08 0.02 -0.04 0.95 0.79 2dazA12 ASN 115 H -0.11 0.25 -0.58 -0.55 8.53 7.55 2dazA12 ASN 115 HA -0.09 0.14 0.73 -0.75 4.76 4.79 2dazA12 ASN 115 HB2 -0.07 0.05 0.17 -0.04 2.88 2.99 2dazA12 ASN 115 HB3 -0.06 -0.03 0.01 -0.04 2.79 2.67 2dazA12 ASN 115 HD21 -0.04 -0.01 0.06 -0.04 7.03 7.00 2dazA12 ASN 115 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.62 2dazA12 GLN 116 H -0.16 0.41 0.16 -0.55 8.47 8.33 2dazA12 GLN 116 HA -0.11 -0.04 0.34 -0.75 4.36 3.79 2dazA12 GLN 116 HB2 -0.35 0.01 0.12 -0.04 2.15 1.90 2dazA12 GLN 116 HB3 -0.16 -0.07 -0.00 -0.04 2.02 1.75 2dazA12 GLN 116 HG2 -0.07 0.09 -0.06 -0.04 2.40 2.31 2dazA12 GLN 116 HG3 -0.01 -0.04 -0.04 -0.04 2.39 2.25 2dazA12 GLN 116 HE21 -0.04 0.04 0.01 -0.04 6.97 6.93 2dazA12 GLN 116 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.60 2dazA12 MET 117 H -0.55 0.60 -0.45 -0.55 8.47 7.53 2dazA12 MET 117 HA -0.45 -0.07 0.39 -0.75 4.52 3.64 2dazA12 MET 117 HB2 -0.06 -0.01 -0.18 -0.04 2.15 1.86 2dazA12 MET 117 HB3 -1.01 -0.08 -0.09 -0.04 2.03 0.81 2dazA12 MET 117 HG2 -0.28 0.22 -0.18 -0.04 2.63 2.35 2dazA12 MET 117 HG3 -0.14 -0.02 -0.12 -0.04 2.56 2.24 2dazA12 MET 117 HE3 -0.07 0.05 -0.01 -0.04 2.10 2.03 2dazA12 ALA 118 H 0.07 0.24 0.20 -0.55 8.40 8.36 2dazA12 ALA 118 HA -0.02 0.02 0.46 -0.75 4.34 4.04 2dazA12 ALA 118 HB3 0.03 -0.07 -0.18 -0.04 1.41 1.15 2dazA12 SER 119 H -0.04 0.25 0.30 -0.55 8.46 8.43 2dazA12 SER 119 HA -0.03 -0.03 0.35 -0.75 4.49 4.03 2dazA12 SER 119 HB2 -0.04 0.15 0.18 -0.04 3.95 4.20 2dazA12 SER 119 HB3 -0.03 -0.05 0.13 -0.04 3.93 3.95 2dazA12 GLY 120 H -0.03 0.10 0.07 -0.55 8.43 8.03 2dazA12 GLY 120 HA2 -0.02 -0.00 0.37 -0.51 4.01 3.85 2dazA12 GLY 120 HA3 -0.02 0.17 0.93 -0.51 4.01 4.59 2dazA12 PRO 121 HA -0.08 0.36 0.33 -0.51 4.44 4.55 2dazA12 PRO 121 HB2 -0.03 0.03 0.03 -0.04 2.28 2.26 2dazA12 PRO 121 HB3 -0.05 -0.00 0.03 -0.04 2.02 1.96 2dazA12 PRO 121 HG2 -0.02 0.04 -0.03 -0.04 2.03 1.97 2dazA12 PRO 121 HG3 -0.03 0.02 0.02 -0.04 2.03 2.00 2dazA12 PRO 121 HD2 -0.02 0.08 0.19 -0.04 3.68 3.89 2dazA12 PRO 121 HD3 -0.03 0.09 0.15 -0.04 3.65 3.82 2dazA12 SER 122 H -0.02 -0.06 -0.78 -0.55 8.46 7.05 2dazA12 SER 122 HA -0.01 0.07 0.37 -0.75 4.49 4.17 2dazA12 SER 122 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 2dazA12 SER 122 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90 2dazA12 SER 123 H -0.00 0.05 -0.02 -0.55 8.46 7.94 2dazA12 SER 123 HA 0.02 0.17 0.75 -0.75 4.49 4.68 2dazA12 SER 123 HB2 0.02 0.00 0.03 -0.04 3.95 3.96 2dazA12 SER 123 HB3 0.01 -0.02 0.06 -0.04 3.93 3.93 2dazA12 GLY 124 H 0.00 0.09 0.01 -0.55 8.43 7.99 2dazA12 GLY 124 HA2 0.07 0.04 0.20 -0.51 4.01 3.81 2dazA12 GLY 124 HA3 -0.00 0.16 0.17 -0.51 4.01 3.83