============================================================================= 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 7.343 0.241 -2.941 -99.200 -91.000 TYR 41 0.840 12.520 4.703 -0.825 -99.200 -91.000 HIS 45 0.900 4.201 8.284 -4.094 -99.200 -91.000 PHE 46 1.000 -1.174 4.921 -2.202 -99.200 -91.000 HIS 48 0.900 2.825 12.589 -0.530 -99.200 -91.000 HIS 54 0.900 5.049 7.518 9.243 -99.200 -91.000 TYR 61 0.840 1.936 -9.847 0.640 -99.200 -91.000 HIS 75 0.900 7.018 -9.215 4.799 -99.200 -91.000 PHE 88 1.000 -5.999 -1.554 8.159 -99.200 -91.000 TYR 95 0.840 -4.306 11.728 12.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dafA8 GLY 1 HA2 -0.08 -0.02 0.15 -0.51 4.01 3.54 2dafA8 GLY 1 HA3 -0.09 -0.05 0.17 -0.51 4.01 3.52 2dafA8 SER 2 H -0.05 0.13 0.07 -0.55 8.46 8.06 2dafA8 SER 2 HA -0.03 -0.01 0.31 -0.75 4.49 4.01 2dafA8 SER 2 HB2 -0.03 -0.01 -0.11 -0.04 3.95 3.76 2dafA8 SER 2 HB3 -0.02 0.12 0.09 -0.04 3.93 4.07 2dafA8 SER 3 H -0.03 0.08 -0.25 -0.55 8.46 7.71 2dafA8 SER 3 HA -0.01 0.16 0.84 -0.75 4.49 4.73 2dafA8 SER 3 HB2 -0.02 0.16 -0.23 -0.04 3.95 3.81 2dafA8 SER 3 HB3 -0.01 0.06 -0.11 -0.04 3.93 3.82 2dafA8 GLY 4 H 0.01 0.08 0.07 -0.55 8.43 8.05 2dafA8 GLY 4 HA2 0.01 0.03 0.34 -0.51 4.01 3.89 2dafA8 GLY 4 HA3 0.01 0.02 0.24 -0.51 4.01 3.78 2dafA8 SER 5 H 0.02 0.08 0.15 -0.55 8.46 8.16 2dafA8 SER 5 HA 0.04 0.19 0.69 -0.75 4.49 4.65 2dafA8 SER 5 HB2 0.02 0.03 0.11 -0.04 3.95 4.06 2dafA8 SER 5 HB3 0.02 -0.04 0.13 -0.04 3.93 4.00 2dafA8 SER 6 H 0.02 0.11 0.14 -0.55 8.46 8.19 2dafA8 SER 6 HA 0.03 0.14 0.88 -0.75 4.49 4.79 2dafA8 SER 6 HB2 0.02 0.02 0.06 -0.04 3.95 4.01 2dafA8 SER 6 HB3 0.02 -0.01 -0.02 -0.04 3.93 3.88 2dafA8 GLY 7 H 0.02 0.06 0.03 -0.55 8.43 7.99 2dafA8 GLY 7 HA2 0.01 0.08 0.27 -0.51 4.01 3.86 2dafA8 GLY 7 HA3 0.01 -0.02 0.30 -0.51 4.01 3.79 2dafA8 GLN 8 H 0.00 0.05 0.11 -0.55 8.47 8.09 2dafA8 GLN 8 HA 0.01 0.21 0.65 -0.75 4.36 4.47 2dafA8 GLN 8 HB2 0.00 0.03 0.09 -0.04 2.15 2.23 2dafA8 GLN 8 HB3 0.00 -0.09 0.18 -0.04 2.02 2.07 2dafA8 GLN 8 HG2 0.00 -0.00 -0.19 -0.04 2.40 2.16 2dafA8 GLN 8 HG3 0.00 0.03 -0.01 -0.04 2.39 2.38 2dafA8 GLN 8 HE21 0.00 0.01 0.01 -0.04 6.97 6.96 2dafA8 GLN 8 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 2dafA8 GLU 9 H 0.00 0.03 0.08 -0.55 8.60 8.16 2dafA8 GLU 9 HA 0.00 0.18 0.79 -0.75 4.29 4.50 2dafA8 GLU 9 HB2 -0.00 -0.06 0.11 -0.04 2.09 2.09 2dafA8 GLU 9 HB3 -0.00 0.12 -0.05 -0.04 1.99 2.02 2dafA8 GLU 9 HG2 0.00 0.07 -0.04 -0.04 2.34 2.32 2dafA8 GLU 9 HG3 -0.00 -0.06 -0.04 -0.04 2.34 2.21 2dafA8 SER 10 H 0.00 0.19 0.10 -0.55 8.46 8.20 2dafA8 SER 10 HA 0.00 -0.05 0.35 -0.75 4.49 4.04 2dafA8 SER 10 HB2 0.00 0.06 0.09 -0.04 3.95 4.06 2dafA8 SER 10 HB3 0.00 0.05 0.01 -0.04 3.93 3.95 2dafA8 VAL 11 H -0.00 -0.04 0.20 -0.55 8.24 7.85 2dafA8 VAL 11 HA -0.00 0.30 0.90 -0.75 4.13 4.57 2dafA8 VAL 11 HB -0.01 -0.13 0.15 -0.04 2.12 2.09 2dafA8 VAL 11 HG13 -0.01 -0.07 -0.00 -0.04 0.97 0.84 2dafA8 VAL 11 HG23 -0.01 0.09 -0.12 -0.04 0.95 0.87 2dafA8 GLU 12 H -0.00 -0.00 0.16 -0.55 8.60 8.21 2dafA8 GLU 12 HA -0.00 -0.03 0.30 -0.75 4.29 3.81 2dafA8 GLU 12 HB2 0.00 0.05 0.14 -0.04 2.09 2.25 2dafA8 GLU 12 HB3 0.00 -0.04 0.01 -0.04 1.99 1.93 2dafA8 GLU 12 HG2 0.00 -0.11 -0.59 -0.04 2.34 1.60 2dafA8 GLU 12 HG3 -0.00 0.26 -0.14 -0.04 2.34 2.42 2dafA8 ASP 13 H -0.01 -0.18 -0.42 -0.55 8.40 7.23 2dafA8 ASP 13 HA -0.01 0.32 0.96 -0.75 4.63 5.14 2dafA8 ASP 13 HB2 -0.01 0.21 -0.04 -0.04 2.71 2.82 2dafA8 ASP 13 HB3 -0.02 -0.16 0.07 -0.04 2.70 2.55 2dafA8 SER 14 H -0.03 0.03 0.10 -0.55 8.46 8.01 2dafA8 SER 14 HA -0.04 0.14 0.41 -0.75 4.49 4.24 2dafA8 SER 14 HB2 -0.05 -0.06 0.09 -0.04 3.95 3.89 2dafA8 SER 14 HB3 -0.07 -0.08 0.07 -0.04 3.93 3.80 2dafA8 LEU 15 H -0.03 -0.14 -0.51 -0.55 8.37 7.14 2dafA8 LEU 15 HA -0.06 0.07 0.28 -0.75 4.35 3.89 2dafA8 LEU 15 HB2 -0.01 -0.07 -0.16 -0.04 1.64 1.36 2dafA8 LEU 15 HB3 0.00 0.07 -0.18 -0.04 1.64 1.49 2dafA8 LEU 15 HG -0.03 -0.13 -0.10 -0.04 1.64 1.34 2dafA8 LEU 15 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 2dafA8 LEU 15 HD23 -0.00 0.08 -0.43 -0.04 0.89 0.50 2dafA8 ALA 16 H -0.00 0.53 0.31 -0.55 8.40 8.70 2dafA8 ALA 16 HA 0.00 0.06 0.96 -0.75 4.34 4.61 2dafA8 ALA 16 HB3 -0.01 0.00 0.01 -0.04 1.41 1.38 2dafA8 THR 17 H 0.02 0.28 0.14 -0.55 8.28 8.16 2dafA8 THR 17 HA 0.03 0.01 0.44 -0.75 4.39 4.12 2dafA8 THR 17 HB 0.02 0.04 0.17 -0.04 4.32 4.50 2dafA8 THR 17 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.10 2dafA8 VAL 18 H 0.05 0.35 0.33 -0.55 8.24 8.42 2dafA8 VAL 18 HA 0.03 0.05 0.82 -0.75 4.13 4.27 2dafA8 VAL 18 HB 0.06 0.11 0.26 -0.04 2.12 2.51 2dafA8 VAL 18 HG13 -0.04 0.03 -0.16 -0.04 0.97 0.76 2dafA8 VAL 18 HG23 0.10 -0.00 -0.13 -0.04 0.95 0.88 2dafA8 LYS 19 H 0.02 0.31 0.21 -0.55 8.42 8.40 2dafA8 LYS 19 HA 0.02 0.07 0.78 -0.75 4.32 4.43 2dafA8 LYS 19 HB2 0.02 0.13 0.30 -0.04 1.87 2.28 2dafA8 LYS 19 HB3 0.02 0.01 0.09 -0.04 1.79 1.87 2dafA8 LYS 19 HG2 0.02 -0.08 0.00 -0.04 1.46 1.36 2dafA8 LYS 19 HG3 0.02 0.06 0.09 -0.04 1.46 1.60 2dafA8 LYS 19 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 2dafA8 LYS 19 HD3 0.02 -0.01 0.06 -0.04 1.68 1.71 2dafA8 LYS 19 HE2 0.02 0.06 0.09 -0.04 2.99 3.11 2dafA8 LYS 19 HE3 0.02 -0.03 0.02 -0.04 2.99 2.95 2dafA8 VAL 20 H 0.01 0.62 0.46 -0.55 8.24 8.79 2dafA8 VAL 20 HA -0.07 0.26 1.05 -0.75 4.13 4.62 2dafA8 VAL 20 HB -0.00 0.07 0.16 -0.04 2.12 2.30 2dafA8 VAL 20 HG13 -0.21 -0.04 -0.14 -0.04 0.97 0.54 2dafA8 VAL 20 HG23 -0.27 0.02 -0.14 -0.04 0.95 0.52 2dafA8 VAL 21 H -0.04 0.31 0.34 -0.55 8.24 8.30 2dafA8 VAL 21 HA 0.02 0.30 1.05 -0.75 4.13 4.74 2dafA8 VAL 21 HB 0.01 -0.04 0.10 -0.04 2.12 2.14 2dafA8 VAL 21 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 2dafA8 VAL 21 HG23 0.01 0.04 -0.20 -0.04 0.95 0.76 2dafA8 LEU 22 H 0.03 0.67 0.19 -0.55 8.37 8.71 2dafA8 LEU 22 HA 0.04 0.18 0.80 -0.75 4.35 4.62 2dafA8 LEU 22 HB2 0.04 -0.18 0.28 -0.04 1.64 1.74 2dafA8 LEU 22 HB3 0.05 -0.08 0.05 -0.04 1.64 1.61 2dafA8 LEU 22 HG 0.07 0.06 -0.07 -0.04 1.64 1.67 2dafA8 LEU 22 HD13 0.06 -0.00 -0.06 -0.04 0.93 0.89 2dafA8 LEU 22 HD23 0.08 0.05 -0.04 -0.04 0.89 0.94 2dafA8 ILE 23 H 0.08 0.53 0.38 -0.55 8.25 8.69 2dafA8 ILE 23 HA 0.04 0.10 0.48 -0.75 4.18 4.04 2dafA8 ILE 23 HB 0.17 0.11 0.30 -0.04 1.89 2.43 2dafA8 ILE 23 HG12 0.14 -0.01 -0.03 -0.04 1.49 1.56 2dafA8 ILE 23 HG13 0.10 -0.03 -0.07 -0.04 1.21 1.17 2dafA8 ILE 23 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.72 2dafA8 ILE 23 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 2dafA8 PRO 24 HA 0.02 0.12 0.41 -0.51 4.44 4.49 2dafA8 PRO 24 HB2 0.04 0.12 0.02 -0.04 2.28 2.42 2dafA8 PRO 24 HB3 0.04 0.03 0.14 -0.04 2.02 2.19 2dafA8 PRO 24 HG2 0.06 0.04 -0.02 -0.04 2.03 2.07 2dafA8 PRO 24 HG3 0.08 -0.01 0.13 -0.04 2.03 2.19 2dafA8 PRO 24 HD2 0.08 -0.05 0.29 -0.04 3.68 3.96 2dafA8 PRO 24 HD3 0.11 0.12 0.29 -0.04 3.65 4.14 2dafA8 VAL 25 H 0.04 -0.09 -0.66 -0.55 8.24 6.97 2dafA8 VAL 25 HA 0.02 0.25 0.83 -0.75 4.13 4.48 2dafA8 VAL 25 HB 0.04 -0.21 0.07 -0.04 2.12 1.97 2dafA8 VAL 25 HG13 0.03 0.00 -0.04 -0.04 0.97 0.92 2dafA8 VAL 25 HG23 0.04 -0.01 -0.35 -0.04 0.95 0.59 2dafA8 GLY 26 H 0.03 -0.03 0.05 -0.55 8.43 7.93 2dafA8 GLY 26 HA2 0.02 0.19 0.42 -0.51 4.01 4.13 2dafA8 GLY 26 HA3 0.02 0.17 0.82 -0.51 4.01 4.51 2dafA8 GLN 27 H 0.03 -0.07 -0.07 -0.55 8.47 7.82 2dafA8 GLN 27 HA 0.02 0.13 0.51 -0.75 4.36 4.27 2dafA8 GLN 27 HB2 0.03 0.01 0.04 -0.04 2.15 2.18 2dafA8 GLN 27 HB3 0.04 -0.04 -0.01 -0.04 2.02 1.97 2dafA8 GLN 27 HG2 0.03 0.11 0.02 -0.04 2.40 2.52 2dafA8 GLN 27 HG3 0.02 0.02 0.07 -0.04 2.39 2.46 2dafA8 GLN 27 HE21 0.04 0.02 -0.07 -0.04 6.97 6.92 2dafA8 GLN 27 HE22 0.02 0.14 -0.13 -0.04 7.69 7.68 2dafA8 GLU 28 H 0.03 0.15 0.22 -0.55 8.60 8.45 2dafA8 GLU 28 HA 0.03 0.33 1.15 -0.75 4.29 5.04 2dafA8 GLU 28 HB2 0.02 -0.05 0.18 -0.04 2.09 2.20 2dafA8 GLU 28 HB3 0.02 -0.01 0.03 -0.04 1.99 1.99 2dafA8 GLU 28 HG2 0.02 0.04 0.03 -0.04 2.34 2.38 2dafA8 GLU 28 HG3 0.02 0.06 -0.17 -0.04 2.34 2.21 2dafA8 ILE 29 H 0.04 0.69 0.33 -0.55 8.25 8.76 2dafA8 ILE 29 HA 0.05 0.12 0.99 -0.75 4.18 4.58 2dafA8 ILE 29 HB 0.18 -0.03 0.03 -0.04 1.89 2.03 2dafA8 ILE 29 HG12 0.07 0.11 -0.16 -0.04 1.49 1.47 2dafA8 ILE 29 HG13 0.09 -0.12 -0.55 -0.04 1.21 0.58 2dafA8 ILE 29 HG23 0.11 0.00 -0.14 -0.04 0.93 0.86 2dafA8 ILE 29 HD13 0.18 0.02 -0.10 -0.04 0.88 0.94 2dafA8 VAL 30 H 0.04 0.15 0.22 -0.55 8.24 8.10 2dafA8 VAL 30 HA 0.04 0.20 1.05 -0.75 4.13 4.66 2dafA8 VAL 30 HB 0.03 0.03 0.21 -0.04 2.12 2.35 2dafA8 VAL 30 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.82 2dafA8 VAL 30 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.90 2dafA8 ILE 31 H 0.04 0.52 0.20 -0.55 8.25 8.45 2dafA8 ILE 31 HA 0.03 0.11 0.74 -0.75 4.18 4.31 2dafA8 ILE 31 HB 0.05 0.01 -0.18 -0.04 1.89 1.73 2dafA8 ILE 31 HG12 0.03 0.10 -0.34 -0.04 1.49 1.24 2dafA8 ILE 31 HG13 0.00 -0.02 0.05 -0.04 1.21 1.20 2dafA8 ILE 31 HG23 0.08 0.02 -0.05 -0.04 0.93 0.94 2dafA8 ILE 31 HD13 -0.13 -0.01 -0.08 -0.04 0.88 0.63 2dafA8 PRO 32 HA 0.06 0.16 0.52 -0.51 4.44 4.67 2dafA8 PRO 32 HB2 0.04 -0.04 -0.02 -0.04 2.28 2.22 2dafA8 PRO 32 HB3 0.03 0.03 0.00 -0.04 2.02 2.04 2dafA8 PRO 32 HG2 0.04 0.03 0.14 -0.04 2.03 2.21 2dafA8 PRO 32 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 2dafA8 PRO 32 HD2 0.03 0.12 0.22 -0.04 3.68 4.01 2dafA8 PRO 32 HD3 0.03 0.13 0.12 -0.04 3.65 3.88 2dafA8 PHE 33 H 0.14 0.49 0.45 -0.55 8.34 8.87 2dafA8 PHE 33 HA -0.01 0.18 0.94 -0.75 4.62 4.97 2dafA8 PHE 33 HB2 -0.02 0.11 -0.02 -0.04 3.15 3.17 2dafA8 PHE 33 HB3 -0.04 0.00 0.03 -0.04 3.06 3.01 2dafA8 PHE 33 HD2 -0.02 0.03 0.00 -0.04 7.28 7.25 2dafA8 PHE 33 HE2 0.04 -0.03 -0.05 -0.04 7.38 7.31 2dafA8 PHE 33 HZ 0.04 0.13 -0.02 -0.04 7.32 7.43 2dafA8 LYS 34 H -0.87 0.18 0.12 -0.55 8.42 7.29 2dafA8 LYS 34 HA -0.24 0.08 0.54 -0.75 4.32 3.94 2dafA8 LYS 34 HB2 -0.60 0.04 0.06 -0.04 1.87 1.32 2dafA8 LYS 34 HB3 -0.31 -0.07 -0.09 -0.04 1.79 1.28 2dafA8 LYS 34 HG2 -0.17 0.02 -0.03 -0.04 1.46 1.24 2dafA8 LYS 34 HG3 -0.19 0.06 -0.03 -0.04 1.46 1.26 2dafA8 LYS 34 HD2 -0.14 -0.03 -0.10 -0.04 1.69 1.39 2dafA8 LYS 34 HD3 -0.10 -0.03 -0.18 -0.04 1.68 1.33 2dafA8 LYS 34 HE2 -0.07 0.05 -0.04 -0.04 2.99 2.89 2dafA8 LYS 34 HE3 -0.05 -0.10 -0.04 -0.04 2.99 2.77 2dafA8 VAL 35 H -0.18 0.32 0.14 -0.55 8.24 7.97 2dafA8 VAL 35 HA -0.15 0.12 0.49 -0.75 4.13 3.83 2dafA8 VAL 35 HB -0.07 0.04 -0.09 -0.04 2.12 1.96 2dafA8 VAL 35 HG13 -0.06 0.04 -0.22 -0.04 0.97 0.69 2dafA8 VAL 35 HG23 -0.08 -0.01 -0.07 -0.04 0.95 0.75 2dafA8 ASP 36 H -0.19 0.06 -0.17 -0.55 8.40 7.56 2dafA8 ASP 36 HA -0.11 0.15 0.73 -0.75 4.63 4.64 2dafA8 ASP 36 HB2 -0.10 0.01 0.05 -0.04 2.71 2.64 2dafA8 ASP 36 HB3 -0.13 -0.01 0.10 -0.04 2.70 2.62 2dafA8 THR 37 H -0.28 0.29 -0.74 -0.55 8.28 6.99 2dafA8 THR 37 HA -0.29 0.14 0.82 -0.75 4.39 4.31 2dafA8 THR 37 HB -0.69 0.05 0.01 -0.04 4.32 3.65 2dafA8 THR 37 HG23 -0.96 0.04 -0.03 -0.04 1.22 0.23 2dafA8 ILE 38 H -0.14 0.12 0.09 -0.55 8.25 7.77 2dafA8 ILE 38 HA 0.02 0.25 0.37 -0.75 4.18 4.07 2dafA8 ILE 38 HB 0.08 -0.07 0.02 -0.04 1.89 1.88 2dafA8 ILE 38 HG12 0.03 0.04 0.11 -0.04 1.49 1.62 2dafA8 ILE 38 HG13 0.28 -0.23 0.03 -0.04 1.21 1.25 2dafA8 ILE 38 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 2dafA8 ILE 38 HD13 0.16 0.02 -0.03 -0.04 0.88 0.99 2dafA8 LEU 39 H 0.10 0.69 0.36 -0.55 8.37 8.97 2dafA8 LEU 39 HA 0.31 0.08 0.41 -0.75 4.35 4.39 2dafA8 LEU 39 HB2 0.04 0.07 -0.05 -0.04 1.64 1.65 2dafA8 LEU 39 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 2dafA8 LEU 39 HG 0.10 0.01 0.06 -0.04 1.64 1.77 2dafA8 LEU 39 HD13 0.01 0.04 -0.15 -0.04 0.93 0.79 2dafA8 LEU 39 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 2dafA8 LYS 40 H 0.13 0.09 -0.59 -0.55 8.42 7.50 2dafA8 LYS 40 HA 0.01 0.05 0.36 -0.75 4.32 3.98 2dafA8 LYS 40 HB2 0.07 -0.04 0.04 -0.04 1.87 1.90 2dafA8 LYS 40 HB3 0.17 0.05 -0.03 -0.04 1.79 1.94 2dafA8 LYS 40 HG2 -0.11 -0.02 0.05 -0.04 1.46 1.34 2dafA8 LYS 40 HG3 -0.04 0.03 -0.01 -0.04 1.46 1.40 2dafA8 LYS 40 HD2 -0.01 -0.04 -0.26 -0.04 1.69 1.33 2dafA8 LYS 40 HD3 -0.12 0.01 -0.02 -0.04 1.68 1.52 2dafA8 LYS 40 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.85 2dafA8 LYS 40 HE3 -0.09 0.05 -0.11 -0.04 2.99 2.80 2dafA8 TYR 41 H 0.51 0.27 -0.20 -0.55 8.29 8.32 2dafA8 TYR 41 HA 0.12 0.05 0.29 -0.75 4.56 4.27 2dafA8 TYR 41 HB2 0.42 0.15 0.07 -0.04 3.06 3.65 2dafA8 TYR 41 HB3 0.36 0.04 -0.06 -0.04 2.98 3.28 2dafA8 TYR 41 HD2 0.10 -0.04 0.00 -0.04 7.15 7.17 2dafA8 TYR 41 HE2 0.03 0.01 -0.01 -0.04 6.85 6.84 2dafA8 LEU 42 H 0.16 0.17 -0.24 -0.55 8.37 7.91 2dafA8 LEU 42 HA -0.04 0.06 0.39 -0.75 4.35 4.01 2dafA8 LEU 42 HB2 -2.16 -0.05 0.06 -0.04 1.64 -0.55 2dafA8 LEU 42 HB3 -0.68 0.09 0.01 -0.04 1.64 1.02 2dafA8 LEU 42 HG -0.22 -0.01 -0.06 -0.04 1.64 1.31 2dafA8 LEU 42 HD13 -0.24 0.00 -0.05 -0.04 0.93 0.60 2dafA8 LEU 42 HD23 -0.57 0.01 -0.08 -0.04 0.89 0.21 2dafA8 LYS 43 H -0.01 0.43 -0.29 -0.55 8.42 7.99 2dafA8 LYS 43 HA -0.02 0.02 0.34 -0.75 4.32 3.90 2dafA8 LYS 43 HB2 -0.04 0.08 0.03 -0.04 1.87 1.90 2dafA8 LYS 43 HB3 -0.01 -0.00 0.29 -0.04 1.79 2.03 2dafA8 LYS 43 HG2 -0.00 -0.06 -0.10 -0.04 1.46 1.25 2dafA8 LYS 43 HG3 0.00 0.00 -0.08 -0.04 1.46 1.34 2dafA8 LYS 43 HD2 -0.08 -0.11 -0.06 -0.04 1.69 1.40 2dafA8 LYS 43 HD3 -0.04 0.05 -0.02 -0.04 1.68 1.63 2dafA8 LYS 43 HE2 -0.07 0.01 -0.12 -0.04 2.99 2.77 2dafA8 LYS 43 HE3 -0.06 -0.00 -0.04 -0.04 2.99 2.85 2dafA8 ASP 44 H 0.05 0.51 0.08 -0.55 8.40 8.50 2dafA8 ASP 44 HA 0.14 -0.06 0.34 -0.75 4.63 4.30 2dafA8 ASP 44 HB2 0.02 -0.04 0.10 -0.04 2.71 2.76 2dafA8 ASP 44 HB3 0.05 0.12 0.00 -0.04 2.70 2.82 2dafA8 HIS 45 H 0.23 0.28 -0.74 -0.55 8.41 7.64 2dafA8 HIS 45 HA 0.30 -0.02 0.35 -0.75 4.63 4.51 2dafA8 HIS 45 HB2 0.12 0.12 0.16 -0.04 3.26 3.62 2dafA8 HIS 45 HB3 0.19 0.12 0.14 -0.04 3.20 3.61 2dafA8 HIS 45 HD2 -0.21 0.00 -0.18 -0.04 6.97 6.54 2dafA8 HIS 45 HE1 0.06 -0.01 -0.02 -0.04 7.75 7.74 2dafA8 PHE 46 H 0.42 0.55 0.03 -0.55 8.34 8.79 2dafA8 PHE 46 HA -0.04 0.03 0.48 -0.75 4.62 4.33 2dafA8 PHE 46 HB2 -0.02 0.11 0.15 -0.04 3.15 3.35 2dafA8 PHE 46 HB3 -0.03 -0.04 -0.05 -0.04 3.06 2.90 2dafA8 PHE 46 HD2 -0.03 0.09 -0.00 -0.04 7.28 7.30 2dafA8 PHE 46 HE2 -0.07 -0.02 -0.08 -0.04 7.38 7.16 2dafA8 PHE 46 HZ -0.04 -0.03 -0.11 -0.04 7.32 7.10 2dafA8 SER 47 H 0.16 0.56 -0.14 -0.55 8.46 8.50 2dafA8 SER 47 HA 0.05 0.03 0.28 -0.75 4.49 4.10 2dafA8 SER 47 HB2 0.12 -0.03 -0.10 -0.04 3.95 3.90 2dafA8 SER 47 HB3 0.12 -0.07 0.11 -0.04 3.93 4.05 2dafA8 HIS 48 H 0.15 0.54 0.01 -0.55 8.41 8.56 2dafA8 HIS 48 HA -0.01 0.00 0.28 -0.75 4.63 4.15 2dafA8 HIS 48 HB2 -0.04 -0.05 0.03 -0.04 3.26 3.17 2dafA8 HIS 48 HB3 -0.03 0.02 0.13 -0.04 3.20 3.27 2dafA8 HIS 48 HD2 -0.07 -0.03 -0.23 -0.04 6.97 6.59 2dafA8 HIS 48 HE1 -0.60 -0.10 0.10 -0.04 7.75 7.11 2dafA8 LEU 49 H -1.41 0.38 -0.18 -0.55 8.37 6.61 2dafA8 LEU 49 HA -0.43 -0.03 0.34 -0.75 4.35 3.48 2dafA8 LEU 49 HB2 -0.79 0.11 0.18 -0.04 1.64 1.10 2dafA8 LEU 49 HB3 -0.40 0.01 0.18 -0.04 1.64 1.38 2dafA8 LEU 49 HG -0.29 -0.06 -0.03 -0.04 1.64 1.23 2dafA8 LEU 49 HD13 -0.14 0.00 -0.28 -0.04 0.93 0.47 2dafA8 LEU 49 HD23 -0.15 -0.02 0.02 -0.04 0.89 0.70 2dafA8 LEU 50 H -0.16 0.69 -0.08 -0.55 8.37 8.28 2dafA8 LEU 50 HA -0.04 -0.04 0.37 -0.75 4.35 3.89 2dafA8 LEU 50 HB2 0.02 0.12 0.14 -0.04 1.64 1.87 2dafA8 LEU 50 HB3 0.03 -0.10 0.10 -0.04 1.64 1.64 2dafA8 LEU 50 HG 0.01 0.06 0.12 -0.04 1.64 1.79 2dafA8 LEU 50 HD13 0.15 -0.05 -0.18 -0.04 0.93 0.81 2dafA8 LEU 50 HD23 0.07 -0.07 0.04 -0.04 0.89 0.89 2dafA8 GLY 51 H -0.05 0.38 -0.61 -0.55 8.43 7.61 2dafA8 GLY 51 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 2dafA8 GLY 51 HA3 0.02 0.06 0.73 -0.51 4.01 4.31 2dafA8 ILE 52 H 0.02 0.28 -0.10 -0.55 8.25 7.90 2dafA8 ILE 52 HA 0.09 0.18 0.91 -0.75 4.18 4.60 2dafA8 ILE 52 HB 0.05 -0.07 0.01 -0.04 1.89 1.85 2dafA8 ILE 52 HG12 0.04 0.00 -0.06 -0.04 1.49 1.44 2dafA8 ILE 52 HG13 0.02 -0.04 -0.19 -0.04 1.21 0.96 2dafA8 ILE 52 HG23 0.17 0.05 -0.24 -0.04 0.93 0.86 2dafA8 ILE 52 HD13 0.07 -0.00 -0.19 -0.04 0.88 0.72 2dafA8 PRO 53 HA -0.15 0.10 0.38 -0.51 4.44 4.27 2dafA8 PRO 53 HB2 -0.38 -0.25 0.08 -0.04 2.28 1.69 2dafA8 PRO 53 HB3 -0.24 0.11 0.10 -0.04 2.02 1.95 2dafA8 PRO 53 HG2 -0.75 -0.07 0.00 -0.04 2.03 1.17 2dafA8 PRO 53 HG3 -0.54 0.10 0.05 -0.04 2.03 1.59 2dafA8 PRO 53 HD2 -0.37 0.14 0.19 -0.04 3.68 3.60 2dafA8 PRO 53 HD3 -0.09 0.24 0.17 -0.04 3.65 3.93 2dafA8 HIS 54 H -0.51 0.17 0.17 -0.55 8.41 7.70 2dafA8 HIS 54 HA -0.05 0.20 0.67 -0.75 4.63 4.69 2dafA8 HIS 54 HB2 -0.03 0.06 0.08 -0.04 3.26 3.33 2dafA8 HIS 54 HB3 -0.01 0.02 0.02 -0.04 3.20 3.19 2dafA8 HIS 54 HD2 -0.01 0.04 0.04 -0.04 6.97 7.00 2dafA8 HIS 54 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 2dafA8 SER 55 H -0.40 0.04 -0.11 -0.55 8.46 7.44 2dafA8 SER 55 HA 0.02 0.10 0.40 -0.75 4.49 4.26 2dafA8 SER 55 HB2 -0.18 -0.02 0.10 -0.04 3.95 3.81 2dafA8 SER 55 HB3 -0.23 0.01 0.01 -0.04 3.93 3.68 2dafA8 VAL 56 H -0.15 0.02 -0.66 -0.55 8.24 6.90 2dafA8 VAL 56 HA -0.02 0.19 0.88 -0.75 4.13 4.43 2dafA8 VAL 56 HB 0.04 -0.19 0.08 -0.04 2.12 2.00 2dafA8 VAL 56 HG13 -0.12 0.02 -0.11 -0.04 0.97 0.71 2dafA8 VAL 56 HG23 -0.27 0.06 -0.06 -0.04 0.95 0.64 2dafA8 LEU 57 H -0.05 -0.06 -0.13 -0.55 8.37 7.58 2dafA8 LEU 57 HA -0.05 0.12 0.81 -0.75 4.35 4.48 2dafA8 LEU 57 HB2 -0.01 0.05 -0.00 -0.04 1.64 1.63 2dafA8 LEU 57 HB3 -0.00 -0.06 0.16 -0.04 1.64 1.70 2dafA8 LEU 57 HG -0.08 0.01 -0.35 -0.04 1.64 1.17 2dafA8 LEU 57 HD13 -0.10 0.06 0.01 -0.04 0.93 0.85 2dafA8 LEU 57 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.73 2dafA8 GLN 58 H -0.28 0.50 0.38 -0.55 8.47 8.51 2dafA8 GLN 58 HA -0.15 0.14 0.73 -0.75 4.36 4.33 2dafA8 GLN 58 HB2 -0.49 0.02 -0.05 -0.04 2.15 1.59 2dafA8 GLN 58 HB3 -0.21 -0.07 0.10 -0.04 2.02 1.79 2dafA8 GLN 58 HG2 -0.07 0.07 -0.84 -0.04 2.40 1.52 2dafA8 GLN 58 HG3 -0.03 -0.04 -0.15 -0.04 2.39 2.13 2dafA8 GLN 58 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.87 2dafA8 GLN 58 HE22 0.00 -0.07 -0.02 -0.04 7.69 7.56 2dafA8 ILE 59 H -0.18 0.23 0.22 -0.55 8.25 7.96 2dafA8 ILE 59 HA -0.25 0.29 1.07 -0.75 4.18 4.54 2dafA8 ILE 59 HB -0.12 -0.02 0.09 -0.04 1.89 1.80 2dafA8 ILE 59 HG12 -0.21 0.12 -0.18 -0.04 1.49 1.18 2dafA8 ILE 59 HG13 -0.15 -0.09 -0.36 -0.04 1.21 0.56 2dafA8 ILE 59 HG23 -0.12 0.03 -0.06 -0.04 0.93 0.73 2dafA8 ILE 59 HD13 -0.18 -0.01 -0.11 -0.04 0.88 0.54 2dafA8 ARG 60 H -0.08 0.62 0.30 -0.55 8.46 8.74 2dafA8 ARG 60 HA 0.02 0.18 0.87 -0.75 4.34 4.66 2dafA8 ARG 60 HB2 0.20 0.02 -0.12 -0.04 1.90 1.97 2dafA8 ARG 60 HB3 0.13 -0.00 0.10 -0.04 1.80 1.98 2dafA8 ARG 60 HG2 0.05 -0.09 -0.28 -0.04 1.67 1.31 2dafA8 ARG 60 HG3 0.06 0.01 -0.31 -0.04 1.67 1.39 2dafA8 ARG 60 HD2 0.06 0.04 -0.13 -0.04 3.22 3.15 2dafA8 ARG 60 HD3 0.18 0.02 -0.13 -0.04 3.22 3.26 2dafA8 TYR 61 H 0.06 0.75 0.19 -0.55 8.29 8.73 2dafA8 TYR 61 HA -0.04 0.12 0.95 -0.75 4.56 4.84 2dafA8 TYR 61 HB2 -0.09 0.00 -0.11 -0.04 3.06 2.82 2dafA8 TYR 61 HB3 -0.15 0.05 0.05 -0.04 2.98 2.89 2dafA8 TYR 61 HD2 -0.12 0.06 -0.05 -0.04 7.15 7.01 2dafA8 TYR 61 HE2 -0.02 -0.00 -0.04 -0.04 6.85 6.75 2dafA8 SER 62 H -0.42 0.24 0.18 -0.55 8.46 7.91 2dafA8 SER 62 HA -0.31 0.06 0.36 -0.75 4.49 3.85 2dafA8 SER 62 HB2 -0.42 0.19 -0.26 -0.04 3.95 3.42 2dafA8 SER 62 HB3 -0.19 0.01 0.29 -0.04 3.93 4.00 2dafA8 GLY 63 H -0.09 0.03 -0.38 -0.55 8.43 7.44 2dafA8 GLY 63 HA2 -0.01 -0.02 0.22 -0.51 4.01 3.69 2dafA8 GLY 63 HA3 -0.03 0.15 0.49 -0.51 4.01 4.10 2dafA8 LYS 64 H -0.03 0.37 -0.71 -0.55 8.42 7.49 2dafA8 LYS 64 HA 0.03 0.13 0.93 -0.75 4.32 4.65 2dafA8 LYS 64 HB2 0.05 -0.03 0.07 -0.04 1.87 1.92 2dafA8 LYS 64 HB3 0.02 0.03 -0.05 -0.04 1.79 1.75 2dafA8 LYS 64 HG2 0.03 0.16 0.10 -0.04 1.46 1.71 2dafA8 LYS 64 HG3 0.03 -0.04 -0.29 -0.04 1.46 1.11 2dafA8 LYS 64 HD2 0.18 -0.01 -0.05 -0.04 1.69 1.77 2dafA8 LYS 64 HD3 0.10 -0.03 -0.00 -0.04 1.68 1.71 2dafA8 LYS 64 HE2 0.14 0.03 0.01 -0.04 2.99 3.13 2dafA8 LYS 64 HE3 0.18 -0.06 -0.03 -0.04 2.99 3.04 2dafA8 ILE 65 H 0.04 0.12 0.16 -0.55 8.25 8.02 2dafA8 ILE 65 HA 0.01 0.19 0.73 -0.75 4.18 4.36 2dafA8 ILE 65 HB 0.03 -0.04 0.05 -0.04 1.89 1.90 2dafA8 ILE 65 HG12 0.06 -0.04 0.06 -0.04 1.49 1.53 2dafA8 ILE 65 HG13 0.06 0.01 0.01 -0.04 1.21 1.25 2dafA8 ILE 65 HG23 -0.01 0.05 0.01 -0.04 0.93 0.94 2dafA8 ILE 65 HD13 0.10 -0.00 -0.13 -0.04 0.88 0.81 2dafA8 LEU 66 H -0.03 0.44 0.33 -0.55 8.37 8.56 2dafA8 LEU 66 HA 0.06 0.15 0.95 -0.75 4.35 4.75 2dafA8 LEU 66 HB2 -0.07 -0.03 -0.01 -0.04 1.64 1.48 2dafA8 LEU 66 HB3 -0.09 -0.00 0.01 -0.04 1.64 1.52 2dafA8 LEU 66 HG -0.06 0.02 -0.02 -0.04 1.64 1.54 2dafA8 LEU 66 HD13 -0.28 -0.01 -0.12 -0.04 0.93 0.48 2dafA8 LEU 66 HD23 -0.37 0.10 -0.27 -0.04 0.89 0.31 2dafA8 LYS 67 H 0.10 0.13 0.13 -0.55 8.42 8.22 2dafA8 LYS 67 HA 0.00 0.26 0.84 -0.75 4.32 4.66 2dafA8 LYS 67 HB2 0.02 -0.06 0.15 -0.04 1.87 1.93 2dafA8 LYS 67 HB3 0.03 0.11 0.00 -0.04 1.79 1.89 2dafA8 LYS 67 HG2 0.06 0.04 -0.02 -0.04 1.46 1.49 2dafA8 LYS 67 HG3 0.03 -0.25 -0.23 -0.04 1.46 0.96 2dafA8 LYS 67 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 2dafA8 LYS 67 HD3 0.03 0.09 -0.02 -0.04 1.68 1.75 2dafA8 LYS 67 HE2 0.02 0.07 -0.06 -0.04 2.99 2.98 2dafA8 LYS 67 HE3 0.01 -0.11 -0.14 -0.04 2.99 2.71 2dafA8 ASN 68 H -0.00 0.19 0.14 -0.55 8.53 8.31 2dafA8 ASN 68 HA 0.03 0.01 0.44 -0.75 4.76 4.48 2dafA8 ASN 68 HB2 0.01 0.01 0.02 -0.04 2.88 2.88 2dafA8 ASN 68 HB3 -0.04 0.07 0.10 -0.04 2.79 2.88 2dafA8 ASN 68 HD21 -0.01 0.03 0.02 -0.04 7.03 7.02 2dafA8 ASN 68 HD22 -0.01 0.07 0.05 -0.04 7.74 7.81 2dafA8 ASN 69 H 0.01 0.10 0.05 -0.55 8.53 8.14 2dafA8 ASN 69 HA 0.01 0.04 0.31 -0.75 4.76 4.37 2dafA8 ASN 69 HB2 0.01 -0.04 0.04 -0.04 2.88 2.85 2dafA8 ASN 69 HB3 0.00 0.06 -0.01 -0.04 2.79 2.80 2dafA8 ASN 69 HD21 0.00 0.02 0.05 -0.04 7.03 7.06 2dafA8 ASN 69 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 2dafA8 GLU 70 H 0.04 -0.10 -1.10 -0.55 8.60 6.89 2dafA8 GLU 70 HA -0.02 0.05 0.54 -0.75 4.29 4.11 2dafA8 GLU 70 HB2 0.13 0.06 0.05 -0.04 2.09 2.30 2dafA8 GLU 70 HB3 0.22 0.07 -0.06 -0.04 1.99 2.18 2dafA8 GLU 70 HG2 -0.11 0.08 -0.01 -0.04 2.34 2.26 2dafA8 GLU 70 HG3 0.02 -0.07 -0.08 -0.04 2.34 2.16 2dafA8 THR 71 H -0.03 0.13 0.18 -0.55 8.28 8.02 2dafA8 THR 71 HA 0.03 0.22 0.86 -0.75 4.39 4.74 2dafA8 THR 71 HB -0.04 -0.13 -0.00 -0.04 4.32 4.11 2dafA8 THR 71 HG23 -0.08 0.10 -0.23 -0.04 1.22 0.98 2dafA8 LEU 72 H -0.01 0.31 0.14 -0.55 8.37 8.26 2dafA8 LEU 72 HA 0.01 0.10 0.38 -0.75 4.35 4.08 2dafA8 LEU 72 HB2 -0.07 0.12 0.31 -0.04 1.64 1.95 2dafA8 LEU 72 HB3 -0.05 0.01 -0.02 -0.04 1.64 1.54 2dafA8 LEU 72 HG 0.03 0.03 -0.06 -0.04 1.64 1.60 2dafA8 LEU 72 HD13 -0.10 0.00 -0.06 -0.04 0.93 0.73 2dafA8 LEU 72 HD23 0.14 0.02 0.03 -0.04 0.89 1.03 2dafA8 VAL 73 H -0.04 0.41 0.04 -0.55 8.24 8.09 2dafA8 VAL 73 HA -0.02 0.13 0.55 -0.75 4.13 4.04 2dafA8 VAL 73 HB -0.03 0.02 0.05 -0.04 2.12 2.12 2dafA8 VAL 73 HG13 -0.05 0.11 -0.07 -0.04 0.97 0.91 2dafA8 VAL 73 HG23 -0.05 -0.02 -0.01 -0.04 0.95 0.83 2dafA8 GLN 74 H -0.03 0.08 -0.64 -0.55 8.47 7.34 2dafA8 GLN 74 HA -0.06 0.12 0.50 -0.75 4.36 4.17 2dafA8 GLN 74 HB2 -0.09 -0.03 0.19 -0.04 2.15 2.17 2dafA8 GLN 74 HB3 -0.19 0.04 0.05 -0.04 2.02 1.87 2dafA8 GLN 74 HG2 -0.06 -0.06 -0.01 -0.04 2.40 2.24 2dafA8 GLN 74 HG3 -0.07 0.00 0.07 -0.04 2.39 2.35 2dafA8 GLN 74 HE21 -0.04 -0.03 -0.02 -0.04 6.97 6.83 2dafA8 GLN 74 HE22 -0.04 0.02 -0.00 -0.04 7.69 7.63 2dafA8 HIS 75 H 0.05 0.27 -0.32 -0.55 8.41 7.86 2dafA8 HIS 75 HA 0.03 0.14 0.73 -0.75 4.63 4.77 2dafA8 HIS 75 HB2 -0.05 0.06 0.06 -0.04 3.26 3.29 2dafA8 HIS 75 HB3 0.08 0.00 0.00 -0.04 3.20 3.24 2dafA8 HIS 75 HD2 -0.03 0.06 -0.22 -0.04 6.97 6.73 2dafA8 HIS 75 HE1 0.04 0.03 -0.03 -0.04 7.75 7.75 2dafA8 GLY 76 H 0.05 0.06 -0.27 -0.55 8.43 7.72 2dafA8 GLY 76 HA2 0.03 0.03 0.23 -0.51 4.01 3.80 2dafA8 GLY 76 HA3 0.07 0.18 0.88 -0.51 4.01 4.64 2dafA8 VAL 77 H 0.01 0.12 0.15 -0.55 8.24 7.98 2dafA8 VAL 77 HA 0.02 0.18 0.87 -0.75 4.13 4.45 2dafA8 VAL 77 HB -0.03 -0.16 -0.26 -0.04 2.12 1.63 2dafA8 VAL 77 HG13 -0.02 0.00 -0.17 -0.04 0.97 0.74 2dafA8 VAL 77 HG23 -0.07 -0.01 -0.28 -0.04 0.95 0.55 2dafA8 LYS 78 H 0.01 0.17 0.07 -0.55 8.42 8.11 2dafA8 LYS 78 HA -0.01 0.16 0.84 -0.75 4.32 4.56 2dafA8 LYS 78 HB2 0.00 -0.03 0.02 -0.04 1.87 1.82 2dafA8 LYS 78 HB3 -0.00 0.16 -0.00 -0.04 1.79 1.90 2dafA8 LYS 78 HG2 0.00 -0.05 -0.21 -0.04 1.46 1.16 2dafA8 LYS 78 HG3 0.00 0.00 -0.05 -0.04 1.46 1.38 2dafA8 LYS 78 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 2dafA8 LYS 78 HD3 -0.01 0.02 0.08 -0.04 1.68 1.73 2dafA8 LYS 78 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 2dafA8 LYS 78 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 2dafA8 PRO 79 HA -0.03 0.07 0.37 -0.51 4.44 4.35 2dafA8 PRO 79 HB2 -0.02 0.22 -0.03 -0.04 2.28 2.41 2dafA8 PRO 79 HB3 -0.04 -0.05 0.17 -0.04 2.02 2.07 2dafA8 PRO 79 HG2 -0.02 0.06 0.04 -0.04 2.03 2.07 2dafA8 PRO 79 HG3 -0.02 -0.03 0.06 -0.04 2.03 2.00 2dafA8 PRO 79 HD2 -0.01 0.09 0.19 -0.04 3.68 3.91 2dafA8 PRO 79 HD3 -0.03 0.10 0.19 -0.04 3.65 3.87 2dafA8 GLN 80 H -0.01 0.47 0.23 -0.55 8.47 8.62 2dafA8 GLN 80 HA 0.00 -0.02 0.41 -0.75 4.36 4.00 2dafA8 GLN 80 HB2 -0.00 0.19 0.08 -0.04 2.15 2.38 2dafA8 GLN 80 HB3 0.00 -0.07 0.22 -0.04 2.02 2.12 2dafA8 GLN 80 HG2 -0.01 0.11 0.09 -0.04 2.40 2.56 2dafA8 GLN 80 HG3 -0.01 -0.02 -0.20 -0.04 2.39 2.12 2dafA8 GLN 80 HE21 -0.00 0.14 0.17 -0.04 6.97 7.23 2dafA8 GLN 80 HE22 -0.00 -0.05 0.06 -0.04 7.69 7.66 2dafA8 GLU 81 H 0.00 0.04 0.01 -0.55 8.60 8.11 2dafA8 GLU 81 HA 0.01 0.21 0.89 -0.75 4.29 4.64 2dafA8 GLU 81 HB2 0.02 -0.02 0.04 -0.04 2.09 2.09 2dafA8 GLU 81 HB3 0.01 0.12 -0.29 -0.04 1.99 1.78 2dafA8 GLU 81 HG2 0.01 0.04 -0.07 -0.04 2.34 2.27 2dafA8 GLU 81 HG3 0.02 -0.00 -0.59 -0.04 2.34 1.73 2dafA8 ILE 82 H 0.02 0.18 0.16 -0.55 8.25 8.06 2dafA8 ILE 82 HA 0.02 0.36 1.06 -0.75 4.18 4.87 2dafA8 ILE 82 HB 0.02 -0.02 0.14 -0.04 1.89 2.00 2dafA8 ILE 82 HG12 0.02 0.02 -0.06 -0.04 1.49 1.42 2dafA8 ILE 82 HG13 0.02 -0.07 -0.21 -0.04 1.21 0.91 2dafA8 ILE 82 HG23 0.02 0.01 -0.04 -0.04 0.93 0.88 2dafA8 ILE 82 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.74 2dafA8 VAL 83 H 0.04 0.43 0.35 -0.55 8.24 8.51 2dafA8 VAL 83 HA 0.08 0.20 0.87 -0.75 4.13 4.53 2dafA8 VAL 83 HB 0.19 -0.04 0.11 -0.04 2.12 2.35 2dafA8 VAL 83 HG13 0.05 0.04 -0.31 -0.04 0.97 0.70 2dafA8 VAL 83 HG23 0.02 -0.03 -0.12 -0.04 0.95 0.78 2dafA8 GLN 84 H 0.15 0.21 0.16 -0.55 8.47 8.44 2dafA8 GLN 84 HA 0.04 0.17 0.90 -0.75 4.36 4.71 2dafA8 GLN 84 HB2 0.03 0.04 -0.14 -0.04 2.15 2.03 2dafA8 GLN 84 HB3 0.03 -0.04 0.11 -0.04 2.02 2.08 2dafA8 GLN 84 HG2 0.02 -0.02 -0.24 -0.04 2.40 2.12 2dafA8 GLN 84 HG3 0.02 0.04 -0.03 -0.04 2.39 2.38 2dafA8 GLN 84 HE21 0.01 0.02 -0.10 -0.04 6.97 6.86 2dafA8 GLN 84 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.60 2dafA8 VAL 85 H 0.02 0.49 0.22 -0.55 8.24 8.43 2dafA8 VAL 85 HA 0.09 0.20 1.06 -0.75 4.13 4.73 2dafA8 VAL 85 HB -0.02 0.03 0.05 -0.04 2.12 2.14 2dafA8 VAL 85 HG13 0.06 -0.04 -0.26 -0.04 0.97 0.69 2dafA8 VAL 85 HG23 -0.09 -0.02 0.01 -0.04 0.95 0.81 2dafA8 GLU 86 H 0.02 0.50 0.36 -0.55 8.60 8.94 2dafA8 GLU 86 HA -0.00 0.20 1.13 -0.75 4.29 4.86 2dafA8 GLU 86 HB2 0.07 -0.02 0.14 -0.04 2.09 2.24 2dafA8 GLU 86 HB3 0.11 0.03 0.00 -0.04 1.99 2.10 2dafA8 GLU 86 HG2 0.04 0.05 -0.05 -0.04 2.34 2.33 2dafA8 GLU 86 HG3 0.03 -0.04 -0.26 -0.04 2.34 2.02 2dafA8 ILE 87 H -0.01 0.67 0.44 -0.55 8.25 8.81 2dafA8 ILE 87 HA -0.20 0.26 1.15 -0.75 4.18 4.64 2dafA8 ILE 87 HB -0.12 -0.01 0.10 -0.04 1.89 1.81 2dafA8 ILE 87 HG12 -0.27 0.09 0.02 -0.04 1.49 1.29 2dafA8 ILE 87 HG13 -0.24 -0.08 -0.33 -0.04 1.21 0.52 2dafA8 ILE 87 HG23 -0.11 -0.02 -0.05 -0.04 0.93 0.71 2dafA8 ILE 87 HD13 -0.65 -0.00 -0.08 -0.04 0.88 0.10 2dafA8 PHE 88 H -0.36 0.49 0.32 -0.55 8.34 8.24 2dafA8 PHE 88 HA 0.00 0.03 0.57 -0.75 4.62 4.47 2dafA8 PHE 88 HB2 0.00 0.04 0.11 -0.04 3.15 3.26 2dafA8 PHE 88 HB3 -0.01 0.07 -0.18 -0.04 3.06 2.90 2dafA8 PHE 88 HD2 -0.00 0.04 -0.58 -0.04 7.28 6.70 2dafA8 PHE 88 HE2 -0.00 -0.01 -0.21 -0.04 7.38 7.12 2dafA8 PHE 88 HZ 0.00 -0.00 -0.16 -0.04 7.32 7.12 2dafA8 SER 89 H 0.25 0.15 0.15 -0.55 8.46 8.47 2dafA8 SER 89 HA 0.09 0.24 1.01 -0.75 4.49 5.08 2dafA8 SER 89 HB2 0.09 -0.02 -0.09 -0.04 3.95 3.89 2dafA8 SER 89 HB3 0.13 -0.03 -0.10 -0.04 3.93 3.89 2dafA8 THR 90 H 0.13 0.85 0.30 -0.55 8.28 9.01 2dafA8 THR 90 HA 0.18 0.06 0.46 -0.75 4.39 4.34 2dafA8 THR 90 HB 0.10 -0.03 0.06 -0.04 4.32 4.41 2dafA8 THR 90 HG23 0.17 0.02 -0.02 -0.04 1.22 1.35 2dafA8 ASN 91 H 0.12 0.13 -0.13 -0.55 8.53 8.11 2dafA8 ASN 91 HA 0.08 0.25 0.92 -0.75 4.76 5.25 2dafA8 ASN 91 HB2 0.19 0.03 0.13 -0.04 2.88 3.19 2dafA8 ASN 91 HB3 0.16 -0.17 0.15 -0.04 2.79 2.89 2dafA8 ASN 91 HD21 0.07 -0.08 0.01 -0.04 7.03 6.99 2dafA8 ASN 91 HD22 0.06 0.04 -0.01 -0.04 7.74 7.79 2dafA8 PRO 92 HA 0.07 0.15 0.13 -0.51 4.44 4.29 2dafA8 PRO 92 HB2 0.03 0.05 -0.04 -0.04 2.28 2.27 2dafA8 PRO 92 HB3 0.05 0.02 0.06 -0.04 2.02 2.11 2dafA8 PRO 92 HG2 0.02 -0.01 0.01 -0.04 2.03 2.01 2dafA8 PRO 92 HG3 0.02 0.08 0.02 -0.04 2.03 2.11 2dafA8 PRO 92 HD2 0.05 0.11 0.19 -0.04 3.68 3.98 2dafA8 PRO 92 HD3 0.07 0.34 -0.43 -0.04 3.65 3.59 2dafA8 ASP 93 H 0.03 0.07 -0.32 -0.55 8.40 7.63 2dafA8 ASP 93 HA -0.01 0.15 0.47 -0.75 4.63 4.48 2dafA8 ASP 93 HB2 0.00 -0.02 0.05 -0.04 2.71 2.70 2dafA8 ASP 93 HB3 -0.01 -0.00 -0.06 -0.04 2.70 2.58 2dafA8 LEU 94 H -0.01 -0.03 -0.33 -0.55 8.37 7.46 2dafA8 LEU 94 HA -0.23 0.17 0.73 -0.75 4.35 4.26 2dafA8 LEU 94 HB2 -0.01 -0.06 0.09 -0.04 1.64 1.63 2dafA8 LEU 94 HB3 -0.73 0.03 -0.04 -0.04 1.64 0.85 2dafA8 LEU 94 HG -0.06 -0.05 -0.11 -0.04 1.64 1.37 2dafA8 LEU 94 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.93 2dafA8 LEU 94 HD23 -0.15 0.02 0.00 -0.04 0.89 0.71 2dafA8 TYR 95 H 0.09 0.50 -0.02 -0.55 8.29 8.31 2dafA8 TYR 95 HA 0.01 0.26 0.83 -0.75 4.56 4.90 2dafA8 TYR 95 HB2 0.01 -0.11 0.13 -0.04 3.06 3.05 2dafA8 TYR 95 HB3 0.01 0.04 0.05 -0.04 2.98 3.04 2dafA8 TYR 95 HD2 0.00 0.05 0.01 -0.04 7.15 7.16 2dafA8 TYR 95 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 2dafA8 PRO 96 HA 0.06 -0.08 0.49 -0.51 4.44 4.40 2dafA8 PRO 96 HB2 0.03 0.04 -0.04 -0.04 2.28 2.26 2dafA8 PRO 96 HB3 0.02 0.17 0.14 -0.04 2.02 2.31 2dafA8 PRO 96 HG2 0.02 0.01 -0.05 -0.04 2.03 1.97 2dafA8 PRO 96 HG3 -0.00 0.03 -0.02 -0.04 2.03 1.99 2dafA8 PRO 96 HD2 0.00 0.13 0.00 -0.04 3.68 3.78 2dafA8 PRO 96 HD3 -0.03 0.16 -0.49 -0.04 3.65 3.25 2dafA8 VAL 97 H 0.06 0.06 0.18 -0.55 8.24 7.99 2dafA8 VAL 97 HA 0.06 0.22 0.78 -0.75 4.13 4.44 2dafA8 VAL 97 HB 0.07 -0.08 0.09 -0.04 2.12 2.16 2dafA8 VAL 97 HG13 0.07 0.00 -0.10 -0.04 0.97 0.90 2dafA8 VAL 97 HG23 0.08 -0.01 -0.06 -0.04 0.95 0.92 2dafA8 ARG 98 H 0.05 0.21 0.17 -0.55 8.46 8.33 2dafA8 ARG 98 HA 0.03 0.16 0.88 -0.75 4.34 4.65 2dafA8 ARG 98 HB2 0.02 0.09 0.05 -0.04 1.90 2.02 2dafA8 ARG 98 HB3 0.01 0.01 0.09 -0.04 1.80 1.87 2dafA8 ARG 98 HG2 0.02 0.01 -0.08 -0.04 1.67 1.57 2dafA8 ARG 98 HG3 0.02 0.07 -0.29 -0.04 1.67 1.43 2dafA8 ARG 98 HD2 0.01 0.09 -0.01 -0.04 3.22 3.26 2dafA8 ARG 98 HD3 0.01 -0.06 0.01 -0.04 3.22 3.14 2dafA8 ARG 99 H 0.02 0.12 0.12 -0.55 8.46 8.17 2dafA8 ARG 99 HA 0.04 0.04 0.49 -0.75 4.34 4.16 2dafA8 ARG 99 HB2 0.02 -0.02 0.03 -0.04 1.90 1.89 2dafA8 ARG 99 HB3 0.02 0.01 0.07 -0.04 1.80 1.86 2dafA8 ARG 99 HG2 0.01 0.02 -0.27 -0.04 1.67 1.39 2dafA8 ARG 99 HG3 0.01 0.00 -0.08 -0.04 1.67 1.57 2dafA8 ARG 99 HD2 0.01 0.01 0.07 -0.04 3.22 3.28 2dafA8 ARG 99 HD3 0.01 -0.01 0.09 -0.04 3.22 3.27 2dafA8 ILE 100 H 0.03 0.13 0.08 -0.55 8.25 7.94 2dafA8 ILE 100 HA -0.02 0.16 0.84 -0.75 4.18 4.42 2dafA8 ILE 100 HB -0.02 -0.08 0.01 -0.04 1.89 1.76 2dafA8 ILE 100 HG12 -0.06 0.11 -0.14 -0.04 1.49 1.36 2dafA8 ILE 100 HG13 -0.00 0.02 -0.49 -0.04 1.21 0.70 2dafA8 ILE 100 HG23 -0.11 0.05 -0.16 -0.04 0.93 0.66 2dafA8 ILE 100 HD13 -0.20 -0.01 -0.09 -0.04 0.88 0.54 2dafA8 ASP 101 H -0.02 0.15 0.09 -0.55 8.40 8.07 2dafA8 ASP 101 HA 0.00 -0.04 0.43 -0.75 4.63 4.27 2dafA8 ASP 101 HB2 -0.00 -0.02 0.13 -0.04 2.71 2.77 2dafA8 ASP 101 HB3 -0.01 0.07 0.09 -0.04 2.70 2.81 2dafA8 GLY 102 H 0.01 0.03 0.19 -0.55 8.43 8.11 2dafA8 GLY 102 HA2 0.01 0.08 0.40 -0.51 4.01 4.00 2dafA8 GLY 102 HA3 0.01 -0.05 0.39 -0.51 4.01 3.86 2dafA8 LEU 103 H 0.01 -0.07 0.18 -0.55 8.37 7.95 2dafA8 LEU 103 HA 0.01 0.27 0.88 -0.75 4.35 4.75 2dafA8 LEU 103 HB2 0.00 0.13 -0.06 -0.04 1.64 1.68 2dafA8 LEU 103 HB3 0.01 -0.11 0.18 -0.04 1.64 1.67 2dafA8 LEU 103 HG 0.01 0.02 -0.28 -0.04 1.64 1.35 2dafA8 LEU 103 HD13 0.01 0.01 0.00 -0.04 0.93 0.92 2dafA8 LEU 103 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 2dafA8 THR 104 H 0.01 0.09 0.23 -0.55 8.28 8.06 2dafA8 THR 104 HA 0.01 0.15 0.49 -0.75 4.39 4.29 2dafA8 THR 104 HB 0.02 -0.05 0.07 -0.04 4.32 4.31 2dafA8 THR 104 HG23 0.01 0.01 -0.02 -0.04 1.22 1.19 2dafA8 ASP 105 H 0.01 -0.08 0.04 -0.55 8.40 7.83 2dafA8 ASP 105 HA 0.01 -0.03 0.30 -0.75 4.63 4.16 2dafA8 ASP 105 HB2 0.01 0.16 0.40 -0.04 2.71 3.24 2dafA8 ASP 105 HB3 0.01 -0.05 0.10 -0.04 2.70 2.73 2dafA8 VAL 106 H 0.02 0.10 0.13 -0.55 8.24 7.93 2dafA8 VAL 106 HA 0.01 0.16 0.64 -0.75 4.13 4.19 2dafA8 VAL 106 HB 0.01 0.02 -0.04 -0.04 2.12 2.06 2dafA8 VAL 106 HG13 0.01 0.09 -0.02 -0.04 0.97 1.01 2dafA8 VAL 106 HG23 0.01 -0.04 -0.24 -0.04 0.95 0.64 2dafA8 SER 107 H 0.01 0.30 0.19 -0.55 8.46 8.42 2dafA8 SER 107 HA 0.02 0.09 0.59 -0.75 4.49 4.43 2dafA8 SER 107 HB2 0.01 -0.01 -0.32 -0.04 3.95 3.59 2dafA8 SER 107 HB3 0.01 0.03 -0.09 -0.04 3.93 3.83 2dafA8 GLN 108 H 0.01 0.25 0.19 -0.55 8.47 8.38 2dafA8 GLN 108 HA 0.01 0.16 0.65 -0.75 4.36 4.42 2dafA8 GLN 108 HB2 0.01 0.00 0.10 -0.04 2.15 2.22 2dafA8 GLN 108 HB3 0.01 0.06 -0.21 -0.04 2.02 1.84 2dafA8 GLN 108 HG2 0.01 -0.07 -0.12 -0.04 2.40 2.19 2dafA8 GLN 108 HG3 0.01 0.03 -0.30 -0.04 2.39 2.09 2dafA8 GLN 108 HE21 0.01 -0.05 -0.11 -0.04 6.97 6.78 2dafA8 GLN 108 HE22 0.01 0.03 -0.11 -0.04 7.69 7.58 2dafA8 ILE 109 H 0.01 0.27 0.18 -0.55 8.25 8.16 2dafA8 ILE 109 HA 0.01 0.09 0.56 -0.75 4.18 4.09 2dafA8 ILE 109 HB 0.01 0.12 -0.14 -0.04 1.89 1.84 2dafA8 ILE 109 HG12 0.01 -0.01 -0.20 -0.04 1.49 1.24 2dafA8 ILE 109 HG13 0.01 0.00 0.11 -0.04 1.21 1.29 2dafA8 ILE 109 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 2dafA8 ILE 109 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.79 2dafA8 ILE 110 H 0.01 0.28 0.19 -0.55 8.25 8.17 2dafA8 ILE 110 HA 0.01 0.11 0.66 -0.75 4.18 4.20 2dafA8 ILE 110 HB 0.01 0.05 -0.17 -0.04 1.89 1.74 2dafA8 ILE 110 HG12 0.01 -0.01 -0.02 -0.04 1.49 1.43 2dafA8 ILE 110 HG13 0.01 0.06 0.02 -0.04 1.21 1.25 2dafA8 ILE 110 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2dafA8 ILE 110 HD13 0.01 0.03 0.13 -0.04 0.88 1.00 2dafA8 THR 111 H 0.01 0.26 0.21 -0.55 8.28 8.21 2dafA8 THR 111 HA 0.01 0.16 0.75 -0.75 4.39 4.54 2dafA8 THR 111 HB 0.01 0.04 -0.16 -0.04 4.32 4.16 2dafA8 THR 111 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 2dafA8 VAL 112 H 0.00 0.24 0.21 -0.55 8.24 8.14 2dafA8 VAL 112 HA 0.00 0.18 0.89 -0.75 4.13 4.45 2dafA8 VAL 112 HB 0.00 0.02 -0.12 -0.04 2.12 1.98 2dafA8 VAL 112 HG13 0.00 0.00 -0.01 -0.04 0.97 0.93 2dafA8 VAL 112 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 2dafA8 SER 113 H 0.00 0.27 0.18 -0.55 8.46 8.37 2dafA8 SER 113 HA 0.00 0.07 0.49 -0.75 4.49 4.30 2dafA8 SER 113 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2dafA8 SER 113 HB3 0.00 0.18 -0.03 -0.04 3.93 4.04 2dafA8 GLY 114 H 0.00 0.24 0.17 -0.55 8.43 8.29 2dafA8 GLY 114 HA2 0.00 0.06 0.49 -0.51 4.01 4.06 2dafA8 GLY 114 HA3 0.00 0.06 0.37 -0.51 4.01 3.93 2dafA8 PRO 115 HA 0.00 0.09 0.43 -0.51 4.44 4.45 2dafA8 PRO 115 HB2 0.00 0.04 0.11 -0.04 2.28 2.39 2dafA8 PRO 115 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 2dafA8 PRO 115 HG2 0.00 0.03 -0.02 -0.04 2.03 1.99 2dafA8 PRO 115 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2dafA8 PRO 115 HD2 0.00 0.11 0.21 -0.04 3.68 3.97 2dafA8 PRO 115 HD3 0.00 0.12 0.15 -0.04 3.65 3.88 2dafA8 SER 116 H 0.00 0.26 0.20 -0.55 8.46 8.38 2dafA8 SER 116 HA 0.00 0.06 0.54 -0.75 4.49 4.33 2dafA8 SER 116 HB2 0.00 -0.12 0.06 -0.04 3.95 3.86 2dafA8 SER 116 HB3 0.00 0.14 -0.27 -0.04 3.93 3.75 2dafA8 SER 117 H 0.00 0.06 0.12 -0.55 8.46 8.09 2dafA8 SER 117 HA 0.00 0.17 0.73 -0.75 4.49 4.63 2dafA8 SER 117 HB2 0.00 -0.09 0.18 -0.04 3.95 3.99 2dafA8 SER 117 HB3 0.00 0.03 0.01 -0.04 3.93 3.93 2dafA8 GLY 118 H 0.00 -0.02 0.04 -0.55 8.43 7.91 2dafA8 GLY 118 HA2 0.00 0.14 0.24 -0.51 4.01 3.88 2dafA8 GLY 118 HA3 0.00 0.04 0.19 -0.51 4.01 3.73