============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 33 1.000 7.356 0.189 -2.925 -99.200 -91.000 TYR 41 0.840 12.143 5.079 -0.911 -99.200 -91.000 HIS 45 0.900 3.911 7.906 -4.266 -99.200 -91.000 PHE 46 1.000 -1.362 5.058 -1.813 -99.200 -91.000 HIS 48 0.900 3.028 12.186 -0.460 -99.200 -91.000 HIS 54 0.900 4.975 7.922 8.841 -99.200 -91.000 TYR 61 0.840 1.934 -9.840 0.397 -99.200 -91.000 HIS 75 0.900 6.949 -9.333 4.844 -99.200 -91.000 PHE 88 1.000 -5.799 -1.607 8.014 -99.200 -91.000 TYR 95 0.840 -4.448 11.678 12.270 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dafA12 GLY 1 HA2 -0.01 -0.03 0.12 -0.51 4.01 3.57 2dafA12 GLY 1 HA3 -0.01 -0.03 0.19 -0.51 4.01 3.65 2dafA12 SER 2 H -0.03 0.28 0.11 -0.55 8.46 8.28 2dafA12 SER 2 HA -0.03 0.11 0.51 -0.75 4.49 4.33 2dafA12 SER 2 HB2 -0.03 -0.03 -0.14 -0.04 3.95 3.71 2dafA12 SER 2 HB3 -0.03 -0.07 0.07 -0.04 3.93 3.86 2dafA12 SER 3 H -0.04 0.17 0.06 -0.55 8.46 8.10 2dafA12 SER 3 HA -0.07 0.14 0.55 -0.75 4.49 4.35 2dafA12 SER 3 HB2 -0.05 0.05 0.16 -0.04 3.95 4.06 2dafA12 SER 3 HB3 -0.04 -0.02 0.11 -0.04 3.93 3.94 2dafA12 GLY 4 H -0.08 0.51 -0.40 -0.55 8.43 7.91 2dafA12 GLY 4 HA2 -0.13 0.20 0.71 -0.51 4.01 4.28 2dafA12 GLY 4 HA3 -0.07 -0.06 0.27 -0.51 4.01 3.64 2dafA12 SER 5 H -0.06 0.24 0.16 -0.55 8.46 8.25 2dafA12 SER 5 HA -0.06 0.12 0.53 -0.75 4.49 4.33 2dafA12 SER 5 HB2 -0.08 -0.04 -0.14 -0.04 3.95 3.66 2dafA12 SER 5 HB3 -0.04 -0.03 0.05 -0.04 3.93 3.87 2dafA12 SER 6 H -0.00 0.28 0.18 -0.55 8.46 8.37 2dafA12 SER 6 HA -0.00 0.06 0.49 -0.75 4.49 4.28 2dafA12 SER 6 HB2 -0.01 0.10 -0.31 -0.04 3.95 3.70 2dafA12 SER 6 HB3 0.01 -0.00 -0.13 -0.04 3.93 3.76 2dafA12 GLY 7 H 0.01 0.14 0.15 -0.55 8.43 8.17 2dafA12 GLY 7 HA2 0.02 0.14 0.79 -0.51 4.01 4.45 2dafA12 GLY 7 HA3 0.01 0.03 0.31 -0.51 4.01 3.85 2dafA12 GLN 8 H 0.02 0.21 0.18 -0.55 8.47 8.34 2dafA12 GLN 8 HA 0.01 0.17 0.84 -0.75 4.36 4.63 2dafA12 GLN 8 HB2 0.02 0.01 0.02 -0.04 2.15 2.17 2dafA12 GLN 8 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 2dafA12 GLN 8 HG2 0.01 0.01 0.00 -0.04 2.40 2.38 2dafA12 GLN 8 HG3 0.02 0.03 -0.45 -0.04 2.39 1.95 2dafA12 GLN 8 HE21 0.02 0.03 -0.07 -0.04 6.97 6.91 2dafA12 GLN 8 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.63 2dafA12 GLU 9 H 0.01 0.10 0.11 -0.55 8.60 8.27 2dafA12 GLU 9 HA 0.00 0.01 0.33 -0.75 4.29 3.87 2dafA12 GLU 9 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.11 2dafA12 GLU 9 HB3 -0.00 0.05 -0.13 -0.04 1.99 1.87 2dafA12 GLU 9 HG2 -0.00 0.02 0.01 -0.04 2.34 2.34 2dafA12 GLU 9 HG3 0.00 0.01 0.06 -0.04 2.34 2.38 2dafA12 SER 10 H 0.00 0.09 0.14 -0.55 8.46 8.14 2dafA12 SER 10 HA 0.01 0.13 0.58 -0.75 4.49 4.45 2dafA12 SER 10 HB2 0.00 -0.03 0.21 -0.04 3.95 4.10 2dafA12 SER 10 HB3 0.00 -0.00 0.05 -0.04 3.93 3.94 2dafA12 VAL 11 H -0.00 0.33 0.21 -0.55 8.24 8.23 2dafA12 VAL 11 HA -0.01 0.16 0.91 -0.75 4.13 4.44 2dafA12 VAL 11 HB -0.02 0.02 0.14 -0.04 2.12 2.22 2dafA12 VAL 11 HG13 -0.02 -0.05 -0.11 -0.04 0.97 0.75 2dafA12 VAL 11 HG23 -0.01 0.07 -0.22 -0.04 0.95 0.75 2dafA12 GLU 12 H -0.01 0.27 -0.01 -0.55 8.60 8.31 2dafA12 GLU 12 HA -0.01 0.15 0.91 -0.75 4.29 4.59 2dafA12 GLU 12 HB2 -0.00 0.04 0.14 -0.04 2.09 2.23 2dafA12 GLU 12 HB3 -0.00 0.04 0.12 -0.04 1.99 2.11 2dafA12 GLU 12 HG2 0.00 0.06 -0.17 -0.04 2.34 2.19 2dafA12 GLU 12 HG3 0.00 -0.03 -0.28 -0.04 2.34 2.00 2dafA12 ASP 13 H -0.02 0.03 -0.11 -0.55 8.40 7.75 2dafA12 ASP 13 HA -0.01 0.31 0.95 -0.75 4.63 5.13 2dafA12 ASP 13 HB2 -0.01 0.02 -0.10 -0.04 2.71 2.57 2dafA12 ASP 13 HB3 -0.02 -0.05 0.02 -0.04 2.70 2.61 2dafA12 SER 14 H -0.03 0.03 0.09 -0.55 8.46 8.00 2dafA12 SER 14 HA -0.03 0.27 0.83 -0.75 4.49 4.80 2dafA12 SER 14 HB2 -0.05 0.04 0.05 -0.04 3.95 3.95 2dafA12 SER 14 HB3 -0.07 -0.03 0.12 -0.04 3.93 3.90 2dafA12 LEU 15 H -0.03 0.07 -0.37 -0.55 8.37 7.50 2dafA12 LEU 15 HA -0.04 0.17 0.64 -0.75 4.35 4.36 2dafA12 LEU 15 HB2 -0.01 -0.03 0.04 -0.04 1.64 1.60 2dafA12 LEU 15 HB3 0.00 0.06 -0.10 -0.04 1.64 1.56 2dafA12 LEU 15 HG -0.03 -0.05 0.05 -0.04 1.64 1.57 2dafA12 LEU 15 HD13 0.00 0.03 -0.02 -0.04 0.93 0.91 2dafA12 LEU 15 HD23 -0.04 0.01 -0.22 -0.04 0.89 0.61 2dafA12 ALA 16 H -0.01 0.64 0.36 -0.55 8.40 8.84 2dafA12 ALA 16 HA 0.01 0.04 1.04 -0.75 4.34 4.68 2dafA12 ALA 16 HB3 0.01 -0.00 0.02 -0.04 1.41 1.39 2dafA12 THR 17 H 0.02 0.32 0.15 -0.55 8.28 8.22 2dafA12 THR 17 HA 0.03 -0.01 0.44 -0.75 4.39 4.10 2dafA12 THR 17 HB 0.02 -0.03 0.18 -0.04 4.32 4.45 2dafA12 THR 17 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 2dafA12 VAL 18 H 0.05 0.28 0.26 -0.55 8.24 8.28 2dafA12 VAL 18 HA 0.02 0.06 0.87 -0.75 4.13 4.33 2dafA12 VAL 18 HB 0.04 0.14 0.21 -0.04 2.12 2.47 2dafA12 VAL 18 HG13 -0.05 0.01 -0.22 -0.04 0.97 0.67 2dafA12 VAL 18 HG23 0.08 -0.02 -0.18 -0.04 0.95 0.78 2dafA12 LYS 19 H 0.02 0.40 0.15 -0.55 8.42 8.44 2dafA12 LYS 19 HA 0.02 0.09 0.76 -0.75 4.32 4.44 2dafA12 LYS 19 HB2 0.02 0.04 0.37 -0.04 1.87 2.27 2dafA12 LYS 19 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 2dafA12 LYS 19 HG2 0.02 -0.03 0.01 -0.04 1.46 1.41 2dafA12 LYS 19 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 2dafA12 LYS 19 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 2dafA12 LYS 19 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 2dafA12 LYS 19 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.91 2dafA12 LYS 19 HE3 0.03 0.07 0.04 -0.04 2.99 3.09 2dafA12 VAL 20 H 0.02 0.72 0.45 -0.55 8.24 8.88 2dafA12 VAL 20 HA -0.05 0.23 0.98 -0.75 4.13 4.53 2dafA12 VAL 20 HB 0.05 -0.05 0.06 -0.04 2.12 2.14 2dafA12 VAL 20 HG13 -0.26 -0.02 -0.17 -0.04 0.97 0.47 2dafA12 VAL 20 HG23 -0.06 0.02 -0.20 -0.04 0.95 0.66 2dafA12 VAL 21 H -0.04 0.39 0.31 -0.55 8.24 8.35 2dafA12 VAL 21 HA 0.01 0.28 1.09 -0.75 4.13 4.76 2dafA12 VAL 21 HB 0.01 -0.04 0.08 -0.04 2.12 2.13 2dafA12 VAL 21 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 2dafA12 VAL 21 HG23 0.01 0.02 -0.26 -0.04 0.95 0.68 2dafA12 LEU 22 H 0.02 0.74 0.21 -0.55 8.37 8.78 2dafA12 LEU 22 HA 0.01 0.14 0.71 -0.75 4.35 4.46 2dafA12 LEU 22 HB2 0.03 -0.10 0.21 -0.04 1.64 1.74 2dafA12 LEU 22 HB3 0.03 -0.18 0.04 -0.04 1.64 1.50 2dafA12 LEU 22 HG 0.05 0.04 -0.08 -0.04 1.64 1.60 2dafA12 LEU 22 HD13 0.06 0.01 -0.07 -0.04 0.93 0.89 2dafA12 LEU 22 HD23 0.04 0.04 -0.05 -0.04 0.89 0.88 2dafA12 ILE 23 H 0.06 0.55 0.40 -0.55 8.25 8.71 2dafA12 ILE 23 HA 0.02 0.10 0.49 -0.75 4.18 4.03 2dafA12 ILE 23 HB 0.14 0.11 0.32 -0.04 1.89 2.42 2dafA12 ILE 23 HG12 0.09 -0.02 -0.01 -0.04 1.49 1.52 2dafA12 ILE 23 HG13 0.08 -0.03 -0.09 -0.04 1.21 1.13 2dafA12 ILE 23 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2dafA12 ILE 23 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.79 2dafA12 PRO 24 HA 0.02 0.12 0.43 -0.51 4.44 4.50 2dafA12 PRO 24 HB2 0.03 0.14 0.01 -0.04 2.28 2.42 2dafA12 PRO 24 HB3 0.04 0.02 0.14 -0.04 2.02 2.18 2dafA12 PRO 24 HG2 0.05 0.04 0.08 -0.04 2.03 2.15 2dafA12 PRO 24 HG3 0.07 -0.03 0.17 -0.04 2.03 2.20 2dafA12 PRO 24 HD2 0.06 -0.03 0.31 -0.04 3.68 3.98 2dafA12 PRO 24 HD3 0.10 0.12 0.30 -0.04 3.65 4.13 2dafA12 VAL 25 H 0.03 -0.03 -0.30 -0.55 8.24 7.40 2dafA12 VAL 25 HA 0.02 0.19 0.59 -0.75 4.13 4.18 2dafA12 VAL 25 HB 0.03 -0.15 0.02 -0.04 2.12 1.98 2dafA12 VAL 25 HG13 0.03 0.01 -0.05 -0.04 0.97 0.92 2dafA12 VAL 25 HG23 0.04 0.01 -0.24 -0.04 0.95 0.72 2dafA12 GLY 26 H 0.02 0.07 -0.25 -0.55 8.43 7.73 2dafA12 GLY 26 HA2 0.01 0.21 0.37 -0.51 4.01 4.09 2dafA12 GLY 26 HA3 0.01 0.11 0.55 -0.51 4.01 4.17 2dafA12 GLN 27 H 0.02 -0.09 -0.32 -0.55 8.47 7.54 2dafA12 GLN 27 HA 0.02 0.13 0.55 -0.75 4.36 4.31 2dafA12 GLN 27 HB2 0.03 0.02 0.01 -0.04 2.15 2.17 2dafA12 GLN 27 HB3 0.04 -0.05 -0.01 -0.04 2.02 1.95 2dafA12 GLN 27 HG2 0.03 0.16 0.08 -0.04 2.40 2.63 2dafA12 GLN 27 HG3 0.02 0.01 0.10 -0.04 2.39 2.47 2dafA12 GLN 27 HE21 0.04 0.03 -0.03 -0.04 6.97 6.97 2dafA12 GLN 27 HE22 0.03 0.01 0.09 -0.04 7.69 7.77 2dafA12 GLU 28 H 0.02 0.13 0.24 -0.55 8.60 8.44 2dafA12 GLU 28 HA 0.02 0.24 1.06 -0.75 4.29 4.86 2dafA12 GLU 28 HB2 0.02 -0.04 0.16 -0.04 2.09 2.18 2dafA12 GLU 28 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 2dafA12 GLU 28 HG2 0.01 0.03 -0.00 -0.04 2.34 2.34 2dafA12 GLU 28 HG3 0.01 0.06 -0.10 -0.04 2.34 2.28 2dafA12 ILE 29 H 0.03 0.78 0.44 -0.55 8.25 8.95 2dafA12 ILE 29 HA 0.04 0.10 0.87 -0.75 4.18 4.43 2dafA12 ILE 29 HB 0.12 -0.01 0.01 -0.04 1.89 1.97 2dafA12 ILE 29 HG12 0.06 0.08 -0.12 -0.04 1.49 1.47 2dafA12 ILE 29 HG13 0.07 -0.07 -0.69 -0.04 1.21 0.49 2dafA12 ILE 29 HG23 0.07 -0.00 -0.04 -0.04 0.93 0.92 2dafA12 ILE 29 HD13 0.18 -0.01 -0.12 -0.04 0.88 0.89 2dafA12 VAL 30 H 0.03 0.19 0.19 -0.55 8.24 8.10 2dafA12 VAL 30 HA 0.03 0.18 1.04 -0.75 4.13 4.62 2dafA12 VAL 30 HB 0.02 -0.01 0.11 -0.04 2.12 2.20 2dafA12 VAL 30 HG13 0.02 0.00 -0.17 -0.04 0.97 0.79 2dafA12 VAL 30 HG23 0.02 0.00 -0.16 -0.04 0.95 0.77 2dafA12 ILE 31 H 0.03 0.42 0.16 -0.55 8.25 8.31 2dafA12 ILE 31 HA 0.02 0.13 0.68 -0.75 4.18 4.26 2dafA12 ILE 31 HB -0.01 0.02 -0.20 -0.04 1.89 1.66 2dafA12 ILE 31 HG12 0.00 0.16 -0.20 -0.04 1.49 1.42 2dafA12 ILE 31 HG13 -0.02 -0.01 0.08 -0.04 1.21 1.23 2dafA12 ILE 31 HG23 0.04 0.02 -0.05 -0.04 0.93 0.89 2dafA12 ILE 31 HD13 -0.25 -0.02 -0.05 -0.04 0.88 0.52 2dafA12 PRO 32 HA 0.06 0.09 0.50 -0.51 4.44 4.57 2dafA12 PRO 32 HB2 0.04 -0.01 -0.07 -0.04 2.28 2.19 2dafA12 PRO 32 HB3 0.03 0.01 -0.00 -0.04 2.02 2.02 2dafA12 PRO 32 HG2 0.04 0.03 0.10 -0.04 2.03 2.17 2dafA12 PRO 32 HG3 0.03 0.04 0.04 -0.04 2.03 2.11 2dafA12 PRO 32 HD2 0.03 0.13 0.23 -0.04 3.68 4.02 2dafA12 PRO 32 HD3 0.03 0.13 0.10 -0.04 3.65 3.86 2dafA12 PHE 33 H 0.13 0.49 0.38 -0.55 8.34 8.78 2dafA12 PHE 33 HA -0.01 0.15 0.91 -0.75 4.62 4.92 2dafA12 PHE 33 HB2 -0.01 0.10 -0.11 -0.04 3.15 3.09 2dafA12 PHE 33 HB3 -0.03 -0.00 0.03 -0.04 3.06 3.02 2dafA12 PHE 33 HD2 -0.01 0.03 0.02 -0.04 7.28 7.28 2dafA12 PHE 33 HE2 0.06 -0.04 -0.00 -0.04 7.38 7.36 2dafA12 PHE 33 HZ 0.07 0.17 0.09 -0.04 7.32 7.61 2dafA12 LYS 34 H -0.91 0.16 0.19 -0.55 8.42 7.30 2dafA12 LYS 34 HA -0.22 0.20 0.70 -0.75 4.32 4.24 2dafA12 LYS 34 HB2 -0.61 0.06 0.19 -0.04 1.87 1.47 2dafA12 LYS 34 HB3 -0.34 -0.19 0.06 -0.04 1.79 1.28 2dafA12 LYS 34 HG2 -0.21 0.03 0.01 -0.04 1.46 1.26 2dafA12 LYS 34 HG3 -0.17 0.01 -0.02 -0.04 1.46 1.24 2dafA12 LYS 34 HD2 -0.10 0.06 -0.05 -0.04 1.69 1.57 2dafA12 LYS 34 HD3 -0.21 -0.11 -0.01 -0.04 1.68 1.30 2dafA12 LYS 34 HE2 -0.05 0.08 0.02 -0.04 2.99 3.00 2dafA12 LYS 34 HE3 -0.30 -0.04 0.05 -0.04 2.99 2.66 2dafA12 VAL 35 H -0.15 0.39 0.31 -0.55 8.24 8.24 2dafA12 VAL 35 HA -0.09 0.15 0.63 -0.75 4.13 4.07 2dafA12 VAL 35 HB -0.04 0.04 0.00 -0.04 2.12 2.08 2dafA12 VAL 35 HG13 -0.04 0.04 -0.17 -0.04 0.97 0.76 2dafA12 VAL 35 HG23 -0.06 -0.00 -0.07 -0.04 0.95 0.78 2dafA12 ASP 36 H -0.19 0.04 -0.16 -0.55 8.40 7.54 2dafA12 ASP 36 HA -0.08 0.19 0.86 -0.75 4.63 4.84 2dafA12 ASP 36 HB2 -0.08 0.04 0.15 -0.04 2.71 2.78 2dafA12 ASP 36 HB3 -0.08 0.04 0.01 -0.04 2.70 2.63 2dafA12 THR 37 H -0.29 0.15 -0.35 -0.55 8.28 7.25 2dafA12 THR 37 HA -0.23 0.16 0.95 -0.75 4.39 4.51 2dafA12 THR 37 HB -0.66 -0.03 0.13 -0.04 4.32 3.72 2dafA12 THR 37 HG23 -0.87 0.00 -0.04 -0.04 1.22 0.27 2dafA12 ILE 38 H -0.06 0.12 0.09 -0.55 8.25 7.85 2dafA12 ILE 38 HA 0.06 0.14 0.20 -0.75 4.18 3.82 2dafA12 ILE 38 HB 0.10 0.13 0.01 -0.04 1.89 2.08 2dafA12 ILE 38 HG12 0.17 0.02 0.06 -0.04 1.49 1.70 2dafA12 ILE 38 HG13 0.35 -0.25 -0.16 -0.04 1.21 1.11 2dafA12 ILE 38 HG23 0.04 0.05 0.00 -0.04 0.93 0.98 2dafA12 ILE 38 HD13 0.16 0.02 -0.06 -0.04 0.88 0.96 2dafA12 LEU 39 H 0.12 0.69 0.31 -0.55 8.37 8.94 2dafA12 LEU 39 HA 0.27 0.09 0.49 -0.75 4.35 4.44 2dafA12 LEU 39 HB2 0.05 0.17 0.21 -0.04 1.64 2.02 2dafA12 LEU 39 HB3 -0.02 -0.08 0.01 -0.04 1.64 1.52 2dafA12 LEU 39 HG 0.10 0.01 0.07 -0.04 1.64 1.79 2dafA12 LEU 39 HD13 0.02 0.01 -0.04 -0.04 0.93 0.89 2dafA12 LEU 39 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.74 2dafA12 LYS 40 H 0.12 0.19 -0.20 -0.55 8.42 7.98 2dafA12 LYS 40 HA 0.01 0.05 0.30 -0.75 4.32 3.93 2dafA12 LYS 40 HB2 0.06 -0.02 0.01 -0.04 1.87 1.88 2dafA12 LYS 40 HB3 0.12 0.02 -0.05 -0.04 1.79 1.85 2dafA12 LYS 40 HG2 -0.08 -0.00 -0.05 -0.04 1.46 1.28 2dafA12 LYS 40 HG3 -0.11 -0.02 0.01 -0.04 1.46 1.30 2dafA12 LYS 40 HD2 -0.09 0.02 -0.03 -0.04 1.69 1.55 2dafA12 LYS 40 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.57 2dafA12 LYS 40 HE2 -0.05 -0.01 -0.11 -0.04 2.99 2.77 2dafA12 LYS 40 HE3 -0.08 0.01 -0.09 -0.04 2.99 2.79 2dafA12 TYR 41 H 0.48 0.16 -0.36 -0.55 8.29 8.03 2dafA12 TYR 41 HA 0.14 0.03 0.28 -0.75 4.56 4.26 2dafA12 TYR 41 HB2 0.40 0.19 0.04 -0.04 3.06 3.66 2dafA12 TYR 41 HB3 0.39 0.05 -0.03 -0.04 2.98 3.35 2dafA12 TYR 41 HD2 0.11 -0.03 -0.02 -0.04 7.15 7.18 2dafA12 TYR 41 HE2 0.03 0.01 -0.00 -0.04 6.85 6.84 2dafA12 LEU 42 H 0.28 0.20 -0.15 -0.55 8.37 8.15 2dafA12 LEU 42 HA 0.07 0.03 0.36 -0.75 4.35 4.06 2dafA12 LEU 42 HB2 -1.79 -0.04 0.09 -0.04 1.64 -0.13 2dafA12 LEU 42 HB3 -0.58 0.09 0.04 -0.04 1.64 1.15 2dafA12 LEU 42 HG -0.12 -0.01 -0.12 -0.04 1.64 1.34 2dafA12 LEU 42 HD13 -0.22 0.00 -0.04 -0.04 0.93 0.62 2dafA12 LEU 42 HD23 -0.50 0.00 -0.10 -0.04 0.89 0.26 2dafA12 LYS 43 H 0.02 0.52 -0.29 -0.55 8.42 8.12 2dafA12 LYS 43 HA -0.01 -0.00 0.30 -0.75 4.32 3.85 2dafA12 LYS 43 HB2 -0.02 0.03 -0.05 -0.04 1.87 1.78 2dafA12 LYS 43 HB3 -0.00 -0.03 0.17 -0.04 1.79 1.88 2dafA12 LYS 43 HG2 0.02 -0.05 -0.12 -0.04 1.46 1.27 2dafA12 LYS 43 HG3 -0.04 -0.00 -0.08 -0.04 1.46 1.29 2dafA12 LYS 43 HD2 -0.07 -0.13 -0.11 -0.04 1.69 1.34 2dafA12 LYS 43 HD3 -0.06 0.15 -0.05 -0.04 1.68 1.68 2dafA12 LYS 43 HE2 -0.10 0.00 -0.12 -0.04 2.99 2.73 2dafA12 LYS 43 HE3 -0.08 0.01 -0.16 -0.04 2.99 2.71 2dafA12 ASP 44 H 0.08 0.70 0.04 -0.55 8.40 8.68 2dafA12 ASP 44 HA 0.18 -0.07 0.36 -0.75 4.63 4.34 2dafA12 ASP 44 HB2 0.07 -0.06 0.06 -0.04 2.71 2.73 2dafA12 ASP 44 HB3 0.07 0.12 0.05 -0.04 2.70 2.90 2dafA12 HIS 45 H 0.26 0.53 -0.26 -0.55 8.41 8.40 2dafA12 HIS 45 HA 0.36 -0.02 0.29 -0.75 4.63 4.50 2dafA12 HIS 45 HB2 0.14 0.06 0.11 -0.04 3.26 3.54 2dafA12 HIS 45 HB3 0.14 0.12 0.05 -0.04 3.20 3.47 2dafA12 HIS 45 HD2 -0.28 0.00 -0.17 -0.04 6.97 6.47 2dafA12 HIS 45 HE1 0.06 -0.03 -0.02 -0.04 7.75 7.72 2dafA12 PHE 46 H 0.37 0.43 -0.42 -0.55 8.34 8.17 2dafA12 PHE 46 HA -0.09 0.05 0.57 -0.75 4.62 4.40 2dafA12 PHE 46 HB2 -0.03 0.14 0.14 -0.04 3.15 3.36 2dafA12 PHE 46 HB3 -0.05 -0.04 -0.07 -0.04 3.06 2.87 2dafA12 PHE 46 HD2 -0.04 0.13 -0.05 -0.04 7.28 7.29 2dafA12 PHE 46 HE2 -0.09 -0.02 -0.11 -0.04 7.38 7.12 2dafA12 PHE 46 HZ -0.06 -0.03 -0.13 -0.04 7.32 7.05 2dafA12 SER 47 H 0.16 0.41 0.07 -0.55 8.46 8.55 2dafA12 SER 47 HA 0.04 -0.02 0.20 -0.75 4.49 3.95 2dafA12 SER 47 HB2 0.11 -0.12 0.06 -0.04 3.95 3.96 2dafA12 SER 47 HB3 0.01 -0.00 -0.27 -0.04 3.93 3.63 2dafA12 HIS 48 H 0.11 0.43 -0.16 -0.55 8.41 8.25 2dafA12 HIS 48 HA -0.01 0.01 0.26 -0.75 4.63 4.13 2dafA12 HIS 48 HB2 -0.03 -0.05 -0.01 -0.04 3.26 3.13 2dafA12 HIS 48 HB3 -0.01 -0.04 0.01 -0.04 3.20 3.12 2dafA12 HIS 48 HD2 -0.06 -0.03 -0.39 -0.04 6.97 6.45 2dafA12 HIS 48 HE1 -0.50 -0.14 0.09 -0.04 7.75 7.16 2dafA12 LEU 49 H -1.34 0.29 -0.26 -0.55 8.37 6.51 2dafA12 LEU 49 HA -0.18 -0.04 0.38 -0.75 4.35 3.76 2dafA12 LEU 49 HB2 -0.74 0.16 0.24 -0.04 1.64 1.27 2dafA12 LEU 49 HB3 -0.35 -0.02 0.27 -0.04 1.64 1.50 2dafA12 LEU 49 HG -0.20 -0.07 -0.01 -0.04 1.64 1.32 2dafA12 LEU 49 HD13 -0.08 -0.02 -0.25 -0.04 0.93 0.54 2dafA12 LEU 49 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.82 2dafA12 LEU 50 H -0.12 0.66 -0.00 -0.55 8.37 8.37 2dafA12 LEU 50 HA -0.01 -0.00 0.36 -0.75 4.35 3.94 2dafA12 LEU 50 HB2 0.03 0.10 -0.02 -0.04 1.64 1.70 2dafA12 LEU 50 HB3 0.04 -0.07 0.10 -0.04 1.64 1.66 2dafA12 LEU 50 HG 0.04 0.02 -0.01 -0.04 1.64 1.65 2dafA12 LEU 50 HD13 0.17 -0.04 -0.13 -0.04 0.93 0.88 2dafA12 LEU 50 HD23 0.06 -0.05 -0.03 -0.04 0.89 0.83 2dafA12 GLY 51 H -0.02 0.33 -0.98 -0.55 8.43 7.20 2dafA12 GLY 51 HA2 0.03 0.05 0.36 -0.51 4.01 3.94 2dafA12 GLY 51 HA3 0.03 0.03 0.66 -0.51 4.01 4.22 2dafA12 ILE 52 H 0.04 0.05 -0.67 -0.55 8.25 7.12 2dafA12 ILE 52 HA 0.12 0.07 0.51 -0.75 4.18 4.13 2dafA12 ILE 52 HB 0.06 -0.06 0.03 -0.04 1.89 1.89 2dafA12 ILE 52 HG12 0.04 0.01 -0.08 -0.04 1.49 1.42 2dafA12 ILE 52 HG13 0.00 -0.03 -0.27 -0.04 1.21 0.87 2dafA12 ILE 52 HG23 0.17 0.05 -0.10 -0.04 0.93 1.01 2dafA12 ILE 52 HD13 0.06 -0.01 -0.16 -0.04 0.88 0.72 2dafA12 PRO 53 HA -0.23 0.11 0.38 -0.51 4.44 4.19 2dafA12 PRO 53 HB2 -0.36 -0.22 0.05 -0.04 2.28 1.72 2dafA12 PRO 53 HB3 -0.27 0.12 0.12 -0.04 2.02 1.94 2dafA12 PRO 53 HG2 -0.76 -0.13 0.08 -0.04 2.03 1.18 2dafA12 PRO 53 HG3 -0.68 0.09 0.08 -0.04 2.03 1.48 2dafA12 PRO 53 HD2 -0.46 0.10 0.20 -0.04 3.68 3.48 2dafA12 PRO 53 HD3 -0.11 0.25 0.21 -0.04 3.65 3.95 2dafA12 HIS 54 H -0.63 0.16 0.13 -0.55 8.41 7.53 2dafA12 HIS 54 HA -0.06 0.15 0.46 -0.75 4.63 4.44 2dafA12 HIS 54 HB2 -0.03 0.05 -0.01 -0.04 3.26 3.23 2dafA12 HIS 54 HB3 -0.01 0.02 -0.03 -0.04 3.20 3.14 2dafA12 HIS 54 HD2 -0.00 0.03 0.00 -0.04 6.97 6.96 2dafA12 HIS 54 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 2dafA12 SER 55 H -0.23 -0.03 -0.23 -0.55 8.46 7.42 2dafA12 SER 55 HA 0.10 0.06 0.33 -0.75 4.49 4.23 2dafA12 SER 55 HB2 -0.09 -0.03 0.09 -0.04 3.95 3.88 2dafA12 SER 55 HB3 -0.15 -0.05 0.05 -0.04 3.93 3.74 2dafA12 VAL 56 H -0.18 0.06 -0.19 -0.55 8.24 7.38 2dafA12 VAL 56 HA -0.02 0.07 0.45 -0.75 4.13 3.87 2dafA12 VAL 56 HB 0.02 -0.24 0.04 -0.04 2.12 1.90 2dafA12 VAL 56 HG13 -0.15 -0.00 0.01 -0.04 0.97 0.78 2dafA12 VAL 56 HG23 -0.17 0.05 0.00 -0.04 0.95 0.79 2dafA12 LEU 57 H -0.08 0.15 -0.21 -0.55 8.37 7.69 2dafA12 LEU 57 HA -0.11 0.00 0.55 -0.75 4.35 4.04 2dafA12 LEU 57 HB2 -0.05 -0.03 0.00 -0.04 1.64 1.53 2dafA12 LEU 57 HB3 -0.04 0.04 0.11 -0.04 1.64 1.71 2dafA12 LEU 57 HG -0.10 0.02 -0.45 -0.04 1.64 1.07 2dafA12 LEU 57 HD13 -0.18 0.00 0.00 -0.04 0.93 0.71 2dafA12 LEU 57 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 2dafA12 GLN 58 H -0.38 0.45 0.41 -0.55 8.47 8.40 2dafA12 GLN 58 HA -0.17 0.16 0.77 -0.75 4.36 4.37 2dafA12 GLN 58 HB2 -0.49 -0.03 0.01 -0.04 2.15 1.59 2dafA12 GLN 58 HB3 -0.19 -0.05 0.13 -0.04 2.02 1.87 2dafA12 GLN 58 HG2 -0.11 0.18 -0.76 -0.04 2.40 1.67 2dafA12 GLN 58 HG3 -0.06 -0.08 -0.05 -0.04 2.39 2.16 2dafA12 GLN 58 HE21 -0.00 -0.05 0.01 -0.04 6.97 6.89 2dafA12 GLN 58 HE22 -0.01 -0.09 0.04 -0.04 7.69 7.59 2dafA12 ILE 59 H -0.17 0.22 0.19 -0.55 8.25 7.94 2dafA12 ILE 59 HA -0.23 0.28 1.11 -0.75 4.18 4.59 2dafA12 ILE 59 HB -0.11 -0.05 0.04 -0.04 1.89 1.73 2dafA12 ILE 59 HG12 -0.22 0.10 -0.16 -0.04 1.49 1.17 2dafA12 ILE 59 HG13 -0.16 -0.06 -0.28 -0.04 1.21 0.67 2dafA12 ILE 59 HG23 -0.11 0.02 -0.10 -0.04 0.93 0.69 2dafA12 ILE 59 HD13 -0.18 -0.00 -0.14 -0.04 0.88 0.52 2dafA12 ARG 60 H -0.04 0.53 0.32 -0.55 8.46 8.72 2dafA12 ARG 60 HA 0.05 0.24 1.03 -0.75 4.34 4.90 2dafA12 ARG 60 HB2 0.29 0.01 -0.09 -0.04 1.90 2.07 2dafA12 ARG 60 HB3 0.13 -0.06 0.04 -0.04 1.80 1.86 2dafA12 ARG 60 HG2 0.06 -0.06 -0.14 -0.04 1.67 1.49 2dafA12 ARG 60 HG3 0.15 0.04 -0.17 -0.04 1.67 1.64 2dafA12 ARG 60 HD2 0.08 -0.03 -0.11 -0.04 3.22 3.12 2dafA12 ARG 60 HD3 0.04 -0.00 -0.14 -0.04 3.22 3.08 2dafA12 TYR 61 H 0.06 0.67 0.28 -0.55 8.29 8.75 2dafA12 TYR 61 HA -0.04 0.10 0.78 -0.75 4.56 4.66 2dafA12 TYR 61 HB2 -0.08 0.07 -0.09 -0.04 3.06 2.91 2dafA12 TYR 61 HB3 -0.15 0.01 -0.02 -0.04 2.98 2.79 2dafA12 TYR 61 HD2 -0.11 0.08 -0.06 -0.04 7.15 7.02 2dafA12 TYR 61 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.77 2dafA12 SER 62 H -0.57 0.24 0.20 -0.55 8.46 7.78 2dafA12 SER 62 HA -0.36 0.06 0.36 -0.75 4.49 3.80 2dafA12 SER 62 HB2 -0.25 0.18 -0.18 -0.04 3.95 3.66 2dafA12 SER 62 HB3 -0.17 0.02 0.25 -0.04 3.93 3.99 2dafA12 GLY 63 H -0.10 0.01 -0.38 -0.55 8.43 7.41 2dafA12 GLY 63 HA2 -0.02 -0.02 0.21 -0.51 4.01 3.67 2dafA12 GLY 63 HA3 -0.04 0.10 0.41 -0.51 4.01 3.97 2dafA12 LYS 64 H -0.02 0.41 -0.50 -0.55 8.42 7.75 2dafA12 LYS 64 HA 0.03 0.15 0.92 -0.75 4.32 4.67 2dafA12 LYS 64 HB2 0.06 -0.03 0.05 -0.04 1.87 1.91 2dafA12 LYS 64 HB3 0.03 0.08 -0.12 -0.04 1.79 1.74 2dafA12 LYS 64 HG2 0.04 0.25 0.03 -0.04 1.46 1.75 2dafA12 LYS 64 HG3 0.06 -0.05 -0.55 -0.04 1.46 0.88 2dafA12 LYS 64 HD2 0.30 -0.06 -0.10 -0.04 1.69 1.79 2dafA12 LYS 64 HD3 0.15 -0.02 -0.06 -0.04 1.68 1.72 2dafA12 LYS 64 HE2 0.10 0.02 -0.01 -0.04 2.99 3.07 2dafA12 LYS 64 HE3 0.24 0.00 -0.01 -0.04 2.99 3.19 2dafA12 ILE 65 H 0.05 0.15 0.14 -0.55 8.25 8.04 2dafA12 ILE 65 HA 0.04 0.14 0.80 -0.75 4.18 4.40 2dafA12 ILE 65 HB 0.05 -0.04 0.17 -0.04 1.89 2.02 2dafA12 ILE 65 HG12 0.06 -0.02 0.03 -0.04 1.49 1.52 2dafA12 ILE 65 HG13 0.07 0.01 0.01 -0.04 1.21 1.27 2dafA12 ILE 65 HG23 0.02 0.02 -0.01 -0.04 0.93 0.92 2dafA12 ILE 65 HD13 0.11 0.00 -0.17 -0.04 0.88 0.78 2dafA12 LEU 66 H -0.01 0.32 0.30 -0.55 8.37 8.44 2dafA12 LEU 66 HA 0.10 0.12 0.66 -0.75 4.35 4.47 2dafA12 LEU 66 HB2 -0.05 0.00 -0.03 -0.04 1.64 1.53 2dafA12 LEU 66 HB3 -0.04 -0.03 0.07 -0.04 1.64 1.60 2dafA12 LEU 66 HG -0.05 0.06 0.03 -0.04 1.64 1.64 2dafA12 LEU 66 HD13 -0.20 -0.01 -0.13 -0.04 0.93 0.54 2dafA12 LEU 66 HD23 -0.41 0.01 -0.20 -0.04 0.89 0.24 2dafA12 LYS 67 H 0.12 0.12 0.15 -0.55 8.42 8.26 2dafA12 LYS 67 HA 0.01 0.29 0.92 -0.75 4.32 4.78 2dafA12 LYS 67 HB2 0.06 -0.00 0.04 -0.04 1.87 1.93 2dafA12 LYS 67 HB3 0.02 -0.17 0.11 -0.04 1.79 1.71 2dafA12 LYS 67 HG2 0.02 0.11 -0.04 -0.04 1.46 1.51 2dafA12 LYS 67 HG3 0.05 0.08 -0.16 -0.04 1.46 1.39 2dafA12 LYS 67 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 2dafA12 LYS 67 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 2dafA12 LYS 67 HE2 0.03 0.06 -0.03 -0.04 2.99 3.00 2dafA12 LYS 67 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2dafA12 ASN 68 H 0.00 0.19 0.15 -0.55 8.53 8.33 2dafA12 ASN 68 HA 0.01 0.09 0.50 -0.75 4.76 4.61 2dafA12 ASN 68 HB2 -0.02 -0.08 0.20 -0.04 2.88 2.95 2dafA12 ASN 68 HB3 -0.03 -0.02 0.08 -0.04 2.79 2.78 2dafA12 ASN 68 HD21 -0.03 -0.06 0.12 -0.04 7.03 7.02 2dafA12 ASN 68 HD22 -0.04 0.13 0.06 -0.04 7.74 7.84 2dafA12 ASN 69 H 0.01 0.14 0.10 -0.55 8.53 8.23 2dafA12 ASN 69 HA 0.03 0.04 0.33 -0.75 4.76 4.40 2dafA12 ASN 69 HB2 0.01 0.02 0.12 -0.04 2.88 2.99 2dafA12 ASN 69 HB3 0.01 -0.01 0.04 -0.04 2.79 2.80 2dafA12 ASN 69 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.95 2dafA12 ASN 69 HD22 0.00 0.03 -0.03 -0.04 7.74 7.70 2dafA12 GLU 70 H 0.04 -0.14 -1.24 -0.55 8.60 6.72 2dafA12 GLU 70 HA 0.02 0.04 0.48 -0.75 4.29 4.08 2dafA12 GLU 70 HB2 0.10 -0.02 0.01 -0.04 2.09 2.15 2dafA12 GLU 70 HB3 0.20 0.11 -0.05 -0.04 1.99 2.20 2dafA12 GLU 70 HG2 -0.03 0.07 -0.01 -0.04 2.34 2.33 2dafA12 GLU 70 HG3 0.03 -0.06 -0.08 -0.04 2.34 2.18 2dafA12 THR 71 H 0.02 0.11 0.18 -0.55 8.28 8.04 2dafA12 THR 71 HA 0.06 0.20 0.71 -0.75 4.39 4.61 2dafA12 THR 71 HB -0.00 -0.11 -0.04 -0.04 4.32 4.12 2dafA12 THR 71 HG23 -0.03 0.11 -0.32 -0.04 1.22 0.94 2dafA12 LEU 72 H 0.03 0.27 0.05 -0.55 8.37 8.18 2dafA12 LEU 72 HA 0.05 0.13 0.43 -0.75 4.35 4.20 2dafA12 LEU 72 HB2 -0.01 0.02 0.21 -0.04 1.64 1.82 2dafA12 LEU 72 HB3 -0.02 0.02 -0.04 -0.04 1.64 1.56 2dafA12 LEU 72 HG 0.09 0.05 -0.06 -0.04 1.64 1.67 2dafA12 LEU 72 HD13 -0.14 0.00 -0.08 -0.04 0.93 0.67 2dafA12 LEU 72 HD23 0.20 0.01 -0.02 -0.04 0.89 1.04 2dafA12 VAL 73 H -0.01 0.38 0.10 -0.55 8.24 8.16 2dafA12 VAL 73 HA 0.00 0.12 0.50 -0.75 4.13 3.99 2dafA12 VAL 73 HB -0.01 0.01 0.07 -0.04 2.12 2.14 2dafA12 VAL 73 HG13 -0.03 -0.00 0.04 -0.04 0.97 0.94 2dafA12 VAL 73 HG23 -0.02 -0.02 0.04 -0.04 0.95 0.90 2dafA12 GLN 74 H 0.01 0.03 -0.79 -0.55 8.47 7.17 2dafA12 GLN 74 HA -0.04 0.11 0.47 -0.75 4.36 4.15 2dafA12 GLN 74 HB2 -0.05 0.12 0.09 -0.04 2.15 2.27 2dafA12 GLN 74 HB3 -0.15 0.04 -0.03 -0.04 2.02 1.84 2dafA12 GLN 74 HG2 -0.03 -0.05 -0.02 -0.04 2.40 2.25 2dafA12 GLN 74 HG3 -0.04 -0.04 0.05 -0.04 2.39 2.32 2dafA12 GLN 74 HE21 -0.03 -0.04 -0.09 -0.04 6.97 6.77 2dafA12 GLN 74 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 2dafA12 HIS 75 H 0.09 0.28 -0.19 -0.55 8.41 8.05 2dafA12 HIS 75 HA 0.04 0.09 0.54 -0.75 4.63 4.55 2dafA12 HIS 75 HB2 -0.01 0.06 0.07 -0.04 3.26 3.34 2dafA12 HIS 75 HB3 0.11 -0.00 0.02 -0.04 3.20 3.29 2dafA12 HIS 75 HD2 -0.00 0.18 -0.09 -0.04 6.97 7.01 2dafA12 HIS 75 HE1 0.05 0.03 -0.08 -0.04 7.75 7.71 2dafA12 GLY 76 H 0.06 0.08 -0.59 -0.55 8.43 7.44 2dafA12 GLY 76 HA2 0.04 0.04 0.21 -0.51 4.01 3.79 2dafA12 GLY 76 HA3 0.07 0.16 0.78 -0.51 4.01 4.52 2dafA12 VAL 77 H 0.03 0.14 0.07 -0.55 8.24 7.93 2dafA12 VAL 77 HA 0.03 0.17 0.85 -0.75 4.13 4.43 2dafA12 VAL 77 HB -0.01 -0.15 -0.30 -0.04 2.12 1.62 2dafA12 VAL 77 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.71 2dafA12 VAL 77 HG23 -0.05 -0.01 -0.35 -0.04 0.95 0.50 2dafA12 LYS 78 H 0.02 0.16 0.05 -0.55 8.42 8.09 2dafA12 LYS 78 HA -0.00 0.16 0.75 -0.75 4.32 4.48 2dafA12 LYS 78 HB2 0.01 -0.03 0.03 -0.04 1.87 1.84 2dafA12 LYS 78 HB3 0.00 0.15 -0.02 -0.04 1.79 1.88 2dafA12 LYS 78 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 2dafA12 LYS 78 HG3 0.01 -0.04 -0.14 -0.04 1.46 1.25 2dafA12 LYS 78 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.60 2dafA12 LYS 78 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 2dafA12 LYS 78 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2dafA12 LYS 78 HE3 0.00 0.09 -0.01 -0.04 2.99 3.03 2dafA12 PRO 79 HA -0.02 -0.00 0.29 -0.51 4.44 4.19 2dafA12 PRO 79 HB2 -0.02 0.23 0.04 -0.04 2.28 2.49 2dafA12 PRO 79 HB3 -0.03 -0.08 0.13 -0.04 2.02 2.00 2dafA12 PRO 79 HG2 -0.01 0.08 0.07 -0.04 2.03 2.12 2dafA12 PRO 79 HG3 -0.02 0.01 0.07 -0.04 2.03 2.05 2dafA12 PRO 79 HD2 -0.01 0.10 0.19 -0.04 3.68 3.93 2dafA12 PRO 79 HD3 -0.02 0.13 0.19 -0.04 3.65 3.92 2dafA12 GLN 80 H -0.01 0.09 -0.30 -0.55 8.47 7.70 2dafA12 GLN 80 HA 0.00 0.20 0.43 -0.75 4.36 4.23 2dafA12 GLN 80 HB2 -0.00 0.22 -0.06 -0.04 2.15 2.26 2dafA12 GLN 80 HB3 0.00 -0.05 0.23 -0.04 2.02 2.16 2dafA12 GLN 80 HG2 -0.00 -0.03 0.01 -0.04 2.40 2.33 2dafA12 GLN 80 HG3 -0.01 -0.04 -0.13 -0.04 2.39 2.16 2dafA12 GLN 80 HE21 -0.00 -0.02 0.04 -0.04 6.97 6.95 2dafA12 GLN 80 HE22 -0.00 -0.05 0.04 -0.04 7.69 7.64 2dafA12 GLU 81 H 0.01 0.02 -0.01 -0.55 8.60 8.07 2dafA12 GLU 81 HA 0.01 0.22 0.90 -0.75 4.29 4.67 2dafA12 GLU 81 HB2 0.02 -0.01 0.04 -0.04 2.09 2.10 2dafA12 GLU 81 HB3 0.01 0.12 -0.29 -0.04 1.99 1.78 2dafA12 GLU 81 HG2 0.01 0.01 -0.10 -0.04 2.34 2.22 2dafA12 GLU 81 HG3 0.02 0.01 -0.59 -0.04 2.34 1.74 2dafA12 ILE 82 H 0.02 0.19 0.17 -0.55 8.25 8.07 2dafA12 ILE 82 HA 0.03 0.37 1.10 -0.75 4.18 4.92 2dafA12 ILE 82 HB 0.02 -0.02 0.14 -0.04 1.89 2.00 2dafA12 ILE 82 HG12 0.02 -0.00 -0.05 -0.04 1.49 1.42 2dafA12 ILE 82 HG13 0.02 -0.09 -0.19 -0.04 1.21 0.90 2dafA12 ILE 82 HG23 0.02 0.02 -0.01 -0.04 0.93 0.92 2dafA12 ILE 82 HD13 0.01 0.00 -0.01 -0.04 0.88 0.85 2dafA12 VAL 83 H 0.04 0.60 0.38 -0.55 8.24 8.71 2dafA12 VAL 83 HA 0.09 0.20 0.87 -0.75 4.13 4.52 2dafA12 VAL 83 HB 0.21 -0.04 0.12 -0.04 2.12 2.37 2dafA12 VAL 83 HG13 0.04 0.04 -0.32 -0.04 0.97 0.69 2dafA12 VAL 83 HG23 0.01 -0.02 -0.13 -0.04 0.95 0.76 2dafA12 GLN 84 H 0.18 0.20 0.17 -0.55 8.47 8.47 2dafA12 GLN 84 HA 0.05 0.18 0.97 -0.75 4.36 4.80 2dafA12 GLN 84 HB2 0.04 0.01 -0.15 -0.04 2.15 2.01 2dafA12 GLN 84 HB3 0.04 -0.04 0.12 -0.04 2.02 2.09 2dafA12 GLN 84 HG2 0.02 0.05 -0.17 -0.04 2.40 2.27 2dafA12 GLN 84 HG3 0.02 0.02 0.03 -0.04 2.39 2.42 2dafA12 GLN 84 HE21 0.01 0.03 -0.11 -0.04 6.97 6.85 2dafA12 GLN 84 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 2dafA12 VAL 85 H 0.03 0.73 0.34 -0.55 8.24 8.79 2dafA12 VAL 85 HA 0.10 0.18 1.09 -0.75 4.13 4.75 2dafA12 VAL 85 HB -0.01 0.06 0.13 -0.04 2.12 2.26 2dafA12 VAL 85 HG13 0.02 -0.02 -0.27 -0.04 0.97 0.66 2dafA12 VAL 85 HG23 -0.08 -0.02 -0.09 -0.04 0.95 0.71 2dafA12 GLU 86 H 0.03 0.44 0.37 -0.55 8.60 8.89 2dafA12 GLU 86 HA -0.01 0.24 1.13 -0.75 4.29 4.90 2dafA12 GLU 86 HB2 0.07 -0.05 0.10 -0.04 2.09 2.18 2dafA12 GLU 86 HB3 0.11 0.02 -0.00 -0.04 1.99 2.08 2dafA12 GLU 86 HG2 0.03 -0.00 -0.06 -0.04 2.34 2.27 2dafA12 GLU 86 HG3 0.02 0.09 -0.01 -0.04 2.34 2.40 2dafA12 ILE 87 H -0.01 0.60 0.39 -0.55 8.25 8.68 2dafA12 ILE 87 HA -0.19 0.28 1.12 -0.75 4.18 4.63 2dafA12 ILE 87 HB -0.19 -0.03 0.04 -0.04 1.89 1.67 2dafA12 ILE 87 HG12 -0.33 0.09 -0.02 -0.04 1.49 1.19 2dafA12 ILE 87 HG13 -0.28 -0.07 -0.37 -0.04 1.21 0.44 2dafA12 ILE 87 HG23 -0.21 -0.02 -0.08 -0.04 0.93 0.58 2dafA12 ILE 87 HD13 -0.90 -0.00 -0.12 -0.04 0.88 -0.19 2dafA12 PHE 88 H -0.38 0.50 0.31 -0.55 8.34 8.22 2dafA12 PHE 88 HA -0.02 0.02 0.59 -0.75 4.62 4.46 2dafA12 PHE 88 HB2 -0.01 0.03 0.08 -0.04 3.15 3.21 2dafA12 PHE 88 HB3 -0.02 0.06 -0.18 -0.04 3.06 2.88 2dafA12 PHE 88 HD2 -0.02 0.03 -0.53 -0.04 7.28 6.72 2dafA12 PHE 88 HE2 -0.01 -0.01 -0.19 -0.04 7.38 7.13 2dafA12 PHE 88 HZ -0.01 0.00 -0.15 -0.04 7.32 7.13 2dafA12 SER 89 H 0.20 0.14 0.13 -0.55 8.46 8.39 2dafA12 SER 89 HA 0.01 0.15 0.75 -0.75 4.49 4.65 2dafA12 SER 89 HB2 0.08 -0.03 -0.00 -0.04 3.95 3.96 2dafA12 SER 89 HB3 0.11 -0.05 -0.15 -0.04 3.93 3.80 2dafA12 THR 90 H 0.06 0.55 0.03 -0.55 8.28 8.37 2dafA12 THR 90 HA 0.24 0.04 0.35 -0.75 4.39 4.26 2dafA12 THR 90 HB 0.09 -0.05 0.05 -0.04 4.32 4.37 2dafA12 THR 90 HG23 0.09 0.02 0.10 -0.04 1.22 1.38 2dafA12 ASN 91 H 0.11 0.06 -0.35 -0.55 8.53 7.80 2dafA12 ASN 91 HA 0.08 0.27 0.91 -0.75 4.76 5.26 2dafA12 ASN 91 HB2 0.10 -0.06 0.06 -0.04 2.88 2.93 2dafA12 ASN 91 HB3 0.09 0.09 -0.08 -0.04 2.79 2.84 2dafA12 ASN 91 HD21 0.18 0.05 0.00 -0.04 7.03 7.22 2dafA12 ASN 91 HD22 0.42 0.03 0.00 -0.04 7.74 8.16 2dafA12 PRO 92 HA 0.08 0.14 0.14 -0.51 4.44 4.29 2dafA12 PRO 92 HB2 0.03 0.06 -0.05 -0.04 2.28 2.29 2dafA12 PRO 92 HB3 0.06 0.01 0.08 -0.04 2.02 2.13 2dafA12 PRO 92 HG2 0.03 0.00 0.03 -0.04 2.03 2.05 2dafA12 PRO 92 HG3 0.03 0.08 0.04 -0.04 2.03 2.14 2dafA12 PRO 92 HD2 0.05 0.10 0.18 -0.04 3.68 3.97 2dafA12 PRO 92 HD3 0.08 0.40 -0.18 -0.04 3.65 3.91 2dafA12 ASP 93 H 0.03 0.10 -0.25 -0.55 8.40 7.74 2dafA12 ASP 93 HA -0.00 0.13 0.39 -0.75 4.63 4.39 2dafA12 ASP 93 HB2 0.01 -0.05 0.01 -0.04 2.71 2.64 2dafA12 ASP 93 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.68 2dafA12 LEU 94 H 0.03 0.00 -0.48 -0.55 8.37 7.37 2dafA12 LEU 94 HA -0.19 0.17 0.75 -0.75 4.35 4.33 2dafA12 LEU 94 HB2 0.13 -0.03 0.08 -0.04 1.64 1.78 2dafA12 LEU 94 HB3 -0.34 0.02 -0.04 -0.04 1.64 1.24 2dafA12 LEU 94 HG -0.00 -0.07 -0.13 -0.04 1.64 1.40 2dafA12 LEU 94 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 2dafA12 LEU 94 HD23 -0.09 0.02 -0.01 -0.04 0.89 0.77 2dafA12 TYR 95 H 0.15 0.46 -0.00 -0.55 8.29 8.34 2dafA12 TYR 95 HA 0.01 0.26 0.85 -0.75 4.56 4.93 2dafA12 TYR 95 HB2 0.01 -0.12 0.15 -0.04 3.06 3.06 2dafA12 TYR 95 HB3 0.00 0.03 0.07 -0.04 2.98 3.05 2dafA12 TYR 95 HD2 -0.00 0.02 -0.01 -0.04 7.15 7.12 2dafA12 TYR 95 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.79 2dafA12 PRO 96 HA 0.06 -0.10 0.51 -0.51 4.44 4.40 2dafA12 PRO 96 HB2 0.03 0.02 -0.08 -0.04 2.28 2.21 2dafA12 PRO 96 HB3 0.02 0.12 0.12 -0.04 2.02 2.24 2dafA12 PRO 96 HG2 0.02 -0.01 0.00 -0.04 2.03 1.99 2dafA12 PRO 96 HG3 -0.00 0.03 -0.01 -0.04 2.03 2.01 2dafA12 PRO 96 HD2 -0.01 0.12 0.05 -0.04 3.68 3.79 2dafA12 PRO 96 HD3 -0.03 0.20 -0.41 -0.04 3.65 3.38 2dafA12 VAL 97 H 0.06 0.05 0.19 -0.55 8.24 7.98 2dafA12 VAL 97 HA 0.06 0.17 0.70 -0.75 4.13 4.30 2dafA12 VAL 97 HB 0.05 -0.09 0.12 -0.04 2.12 2.17 2dafA12 VAL 97 HG13 0.06 0.03 -0.07 -0.04 0.97 0.94 2dafA12 VAL 97 HG23 0.06 -0.02 -0.00 -0.04 0.95 0.95 2dafA12 ARG 98 H 0.05 0.19 0.17 -0.55 8.46 8.31 2dafA12 ARG 98 HA 0.03 0.17 0.88 -0.75 4.34 4.66 2dafA12 ARG 98 HB2 0.02 -0.11 0.15 -0.04 1.90 1.92 2dafA12 ARG 98 HB3 0.03 0.05 -0.06 -0.04 1.80 1.77 2dafA12 ARG 98 HG2 0.03 -0.07 0.08 -0.04 1.67 1.67 2dafA12 ARG 98 HG3 0.02 0.28 -0.10 -0.04 1.67 1.83 2dafA12 ARG 98 HD2 0.01 -0.08 0.02 -0.04 3.22 3.13 2dafA12 ARG 98 HD3 0.02 0.07 0.05 -0.04 3.22 3.32 2dafA12 ARG 99 H 0.02 0.10 0.13 -0.55 8.46 8.15 2dafA12 ARG 99 HA 0.04 0.07 0.50 -0.75 4.34 4.19 2dafA12 ARG 99 HB2 0.02 0.01 0.07 -0.04 1.90 1.96 2dafA12 ARG 99 HB3 0.02 0.00 0.04 -0.04 1.80 1.83 2dafA12 ARG 99 HG2 0.03 -0.01 0.02 -0.04 1.67 1.67 2dafA12 ARG 99 HG3 0.02 -0.03 -0.00 -0.04 1.67 1.63 2dafA12 ARG 99 HD2 0.02 0.04 0.01 -0.04 3.22 3.24 2dafA12 ARG 99 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 2dafA12 ILE 100 H 0.03 0.17 0.13 -0.55 8.25 8.03 2dafA12 ILE 100 HA -0.01 0.19 0.75 -0.75 4.18 4.36 2dafA12 ILE 100 HB -0.00 -0.07 -0.03 -0.04 1.89 1.75 2dafA12 ILE 100 HG12 -0.02 0.14 -0.15 -0.04 1.49 1.41 2dafA12 ILE 100 HG13 0.05 -0.01 -0.60 -0.04 1.21 0.61 2dafA12 ILE 100 HG23 -0.09 -0.00 -0.18 -0.04 0.93 0.62 2dafA12 ILE 100 HD13 -0.07 -0.01 -0.09 -0.04 0.88 0.67 2dafA12 ASP 101 H -0.01 0.22 0.05 -0.55 8.40 8.11 2dafA12 ASP 101 HA 0.00 0.04 0.50 -0.75 4.63 4.42 2dafA12 ASP 101 HB2 -0.00 -0.00 0.12 -0.04 2.71 2.78 2dafA12 ASP 101 HB3 -0.01 0.04 0.23 -0.04 2.70 2.92 2dafA12 GLY 102 H 0.00 0.27 0.15 -0.55 8.43 8.31 2dafA12 GLY 102 HA2 -0.01 0.20 0.75 -0.51 4.01 4.44 2dafA12 GLY 102 HA3 -0.01 -0.06 0.36 -0.51 4.01 3.80 2dafA12 LEU 103 H 0.01 0.09 0.17 -0.55 8.37 8.09 2dafA12 LEU 103 HA 0.01 0.09 0.55 -0.75 4.35 4.25 2dafA12 LEU 103 HB2 0.01 -0.01 0.20 -0.04 1.64 1.80 2dafA12 LEU 103 HB3 0.01 -0.02 0.17 -0.04 1.64 1.77 2dafA12 LEU 103 HG 0.01 0.04 0.03 -0.04 1.64 1.68 2dafA12 LEU 103 HD13 0.01 -0.01 0.02 -0.04 0.93 0.92 2dafA12 LEU 103 HD23 0.01 0.01 -0.22 -0.04 0.89 0.64 2dafA12 THR 104 H 0.01 0.23 0.20 -0.55 8.28 8.16 2dafA12 THR 104 HA 0.01 0.07 0.88 -0.75 4.39 4.59 2dafA12 THR 104 HB 0.01 -0.00 0.16 -0.04 4.32 4.44 2dafA12 THR 104 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 2dafA12 ASP 105 H 0.01 0.11 0.14 -0.55 8.40 8.11 2dafA12 ASP 105 HA 0.01 0.17 0.76 -0.75 4.63 4.82 2dafA12 ASP 105 HB2 0.01 0.01 0.01 -0.04 2.71 2.70 2dafA12 ASP 105 HB3 0.01 -0.06 0.15 -0.04 2.70 2.75 2dafA12 VAL 106 H 0.01 -0.02 0.13 -0.55 8.24 7.80 2dafA12 VAL 106 HA 0.00 0.18 0.69 -0.75 4.13 4.25 2dafA12 VAL 106 HB 0.00 0.01 0.14 -0.04 2.12 2.23 2dafA12 VAL 106 HG13 0.01 0.01 0.00 -0.04 0.97 0.94 2dafA12 VAL 106 HG23 0.01 -0.00 -0.09 -0.04 0.95 0.82 2dafA12 SER 107 H 0.00 0.18 0.17 -0.55 8.46 8.26 2dafA12 SER 107 HA 0.00 0.18 0.89 -0.75 4.49 4.81 2dafA12 SER 107 HB2 0.00 0.08 0.04 -0.04 3.95 4.03 2dafA12 SER 107 HB3 0.00 0.06 -0.12 -0.04 3.93 3.83 2dafA12 GLN 108 H 0.00 0.20 0.13 -0.55 8.47 8.26 2dafA12 GLN 108 HA 0.00 0.21 0.93 -0.75 4.36 4.75 2dafA12 GLN 108 HB2 0.00 0.09 0.03 -0.04 2.15 2.23 2dafA12 GLN 108 HB3 0.00 -0.23 0.15 -0.04 2.02 1.90 2dafA12 GLN 108 HG2 0.00 -0.01 -0.28 -0.04 2.40 2.07 2dafA12 GLN 108 HG3 0.00 0.03 -0.03 -0.04 2.39 2.35 2dafA12 GLN 108 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.88 2dafA12 GLN 108 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 2dafA12 ILE 109 H 0.00 0.06 0.18 -0.55 8.25 7.95 2dafA12 ILE 109 HA 0.00 0.26 0.89 -0.75 4.18 4.57 2dafA12 ILE 109 HB 0.00 0.01 0.09 -0.04 1.89 1.96 2dafA12 ILE 109 HG12 0.00 -0.05 0.08 -0.04 1.49 1.48 2dafA12 ILE 109 HG13 0.00 0.02 -0.14 -0.04 1.21 1.05 2dafA12 ILE 109 HG23 0.00 0.01 -0.15 -0.04 0.93 0.75 2dafA12 ILE 109 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83 2dafA12 ILE 110 H 0.00 -0.12 0.07 -0.55 8.25 7.65 2dafA12 ILE 110 HA 0.00 0.05 0.46 -0.75 4.18 3.94 2dafA12 ILE 110 HB 0.00 -0.04 0.11 -0.04 1.89 1.93 2dafA12 ILE 110 HG12 0.00 0.31 -0.10 -0.04 1.49 1.66 2dafA12 ILE 110 HG13 0.00 -0.14 0.14 -0.04 1.21 1.17 2dafA12 ILE 110 HG23 0.00 -0.00 -0.02 -0.04 0.93 0.87 2dafA12 ILE 110 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 2dafA12 THR 111 H 0.00 0.04 0.15 -0.55 8.28 7.92 2dafA12 THR 111 HA 0.00 0.06 0.36 -0.75 4.39 4.06 2dafA12 THR 111 HB 0.00 0.00 0.12 -0.04 4.32 4.41 2dafA12 THR 111 HG23 0.00 -0.01 0.03 -0.04 1.22 1.20 2dafA12 VAL 112 H 0.00 0.17 0.17 -0.55 8.24 8.03 2dafA12 VAL 112 HA 0.00 0.14 0.91 -0.75 4.13 4.42 2dafA12 VAL 112 HB 0.00 -0.03 0.07 -0.04 2.12 2.12 2dafA12 VAL 112 HG13 0.00 0.02 -0.10 -0.04 0.97 0.86 2dafA12 VAL 112 HG23 0.00 0.04 -0.29 -0.04 0.95 0.66 2dafA12 SER 113 H 0.00 0.19 0.16 -0.55 8.46 8.27 2dafA12 SER 113 HA 0.00 0.21 0.95 -0.75 4.49 4.90 2dafA12 SER 113 HB2 0.00 -0.00 0.02 -0.04 3.95 3.92 2dafA12 SER 113 HB3 0.00 0.02 0.03 -0.04 3.93 3.94 2dafA12 GLY 114 H 0.00 0.23 0.18 -0.55 8.43 8.29 2dafA12 GLY 114 HA2 0.00 0.08 0.48 -0.51 4.01 4.06 2dafA12 GLY 114 HA3 0.00 0.07 0.34 -0.51 4.01 3.91 2dafA12 PRO 115 HA 0.00 0.06 0.46 -0.51 4.44 4.45 2dafA12 PRO 115 HB2 0.00 0.02 0.04 -0.04 2.28 2.31 2dafA12 PRO 115 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 2dafA12 PRO 115 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 2dafA12 PRO 115 HG3 0.01 0.09 0.07 -0.04 2.03 2.17 2dafA12 PRO 115 HD2 0.00 0.11 0.24 -0.04 3.68 3.99 2dafA12 PRO 115 HD3 0.00 0.14 0.17 -0.04 3.65 3.92 2dafA12 SER 116 H -0.00 0.25 0.24 -0.55 8.46 8.40 2dafA12 SER 116 HA -0.00 0.05 0.43 -0.75 4.49 4.22 2dafA12 SER 116 HB2 -0.00 -0.06 0.15 -0.04 3.95 4.00 2dafA12 SER 116 HB3 -0.00 0.22 -0.04 -0.04 3.93 4.07 2dafA12 SER 117 H -0.01 0.13 0.15 -0.55 8.46 8.18 2dafA12 SER 117 HA -0.01 0.23 0.87 -0.75 4.49 4.82 2dafA12 SER 117 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 2dafA12 SER 117 HB3 -0.01 -0.07 0.13 -0.04 3.93 3.94 2dafA12 GLY 118 H -0.01 0.15 0.07 -0.55 8.43 8.09 2dafA12 GLY 118 HA2 -0.00 0.16 0.27 -0.51 4.01 3.92 2dafA12 GLY 118 HA3 -0.01 0.04 0.20 -0.51 4.01 3.74