============================================================================= 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 7.526 0.538 -3.088 -99.200 -91.000 TYR 41 0.840 12.642 4.938 -0.223 -99.200 -91.000 HIS 45 0.900 2.793 7.815 -4.516 -99.200 -91.000 PHE 46 1.000 -1.292 5.160 -1.842 -99.200 -91.000 HIS 48 0.900 2.247 12.934 -0.926 -99.200 -91.000 HIS 54 0.900 4.770 7.683 8.503 -99.200 -91.000 TYR 61 0.840 1.761 -9.763 0.171 -99.200 -91.000 HIS 75 0.900 6.807 -10.185 4.929 -99.200 -91.000 PHE 88 1.000 -5.638 -1.660 8.160 -99.200 -91.000 TYR 95 0.840 -4.218 11.595 12.896 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dafA15 GLY 1 HA2 0.00 -0.05 0.21 -0.51 4.01 3.66 2dafA15 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 2dafA15 SER 2 H 0.00 0.22 0.12 -0.55 8.46 8.25 2dafA15 SER 2 HA 0.01 0.04 0.49 -0.75 4.49 4.28 2dafA15 SER 2 HB2 0.03 0.20 -0.04 -0.04 3.95 4.11 2dafA15 SER 2 HB3 0.02 -0.03 -0.12 -0.04 3.93 3.76 2dafA15 SER 3 H -0.01 0.25 0.19 -0.55 8.46 8.35 2dafA15 SER 3 HA -0.02 0.16 0.63 -0.75 4.49 4.50 2dafA15 SER 3 HB2 -0.03 -0.03 -0.07 -0.04 3.95 3.78 2dafA15 SER 3 HB3 -0.03 -0.00 0.09 -0.04 3.93 3.95 2dafA15 GLY 4 H -0.05 0.30 0.20 -0.55 8.43 8.33 2dafA15 GLY 4 HA2 -0.14 0.07 0.46 -0.51 4.01 3.90 2dafA15 GLY 4 HA3 -0.11 0.04 0.28 -0.51 4.01 3.72 2dafA15 SER 5 H -0.17 0.18 0.04 -0.55 8.46 7.96 2dafA15 SER 5 HA -0.09 0.10 0.55 -0.75 4.49 4.29 2dafA15 SER 5 HB2 -0.04 0.02 -0.01 -0.04 3.95 3.88 2dafA15 SER 5 HB3 -0.05 0.15 -0.11 -0.04 3.93 3.88 2dafA15 SER 6 H -0.09 0.29 0.11 -0.55 8.46 8.22 2dafA15 SER 6 HA 0.05 0.10 0.69 -0.75 4.49 4.58 2dafA15 SER 6 HB2 -0.00 0.02 -0.01 -0.04 3.95 3.92 2dafA15 SER 6 HB3 0.15 0.03 -0.00 -0.04 3.93 4.06 2dafA15 GLY 7 H 0.05 0.15 -0.05 -0.55 8.43 8.04 2dafA15 GLY 7 HA2 -0.00 0.12 0.38 -0.51 4.01 3.99 2dafA15 GLY 7 HA3 -0.02 0.05 0.43 -0.51 4.01 3.95 2dafA15 GLN 8 H 0.01 0.19 0.06 -0.55 8.47 8.18 2dafA15 GLN 8 HA 0.03 0.04 0.55 -0.75 4.36 4.22 2dafA15 GLN 8 HB2 0.01 0.03 0.17 -0.04 2.15 2.32 2dafA15 GLN 8 HB3 0.01 0.03 0.00 -0.04 2.02 2.03 2dafA15 GLN 8 HG2 0.01 -0.03 0.06 -0.04 2.40 2.39 2dafA15 GLN 8 HG3 0.01 0.05 0.03 -0.04 2.39 2.43 2dafA15 GLN 8 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 2dafA15 GLN 8 HE22 0.02 0.02 -0.01 -0.04 7.69 7.67 2dafA15 GLU 9 H 0.04 0.23 0.28 -0.55 8.60 8.60 2dafA15 GLU 9 HA 0.03 0.16 0.51 -0.75 4.29 4.23 2dafA15 GLU 9 HB2 0.04 -0.02 0.23 -0.04 2.09 2.30 2dafA15 GLU 9 HB3 0.01 -0.11 0.03 -0.04 1.99 1.88 2dafA15 GLU 9 HG2 0.08 0.10 0.02 -0.04 2.34 2.50 2dafA15 GLU 9 HG3 0.03 -0.03 0.04 -0.04 2.34 2.34 2dafA15 SER 10 H 0.02 0.05 0.10 -0.55 8.46 8.08 2dafA15 SER 10 HA 0.01 0.01 0.25 -0.75 4.49 4.00 2dafA15 SER 10 HB2 0.01 -0.06 -0.27 -0.04 3.95 3.59 2dafA15 SER 10 HB3 0.01 0.27 0.12 -0.04 3.93 4.28 2dafA15 VAL 11 H 0.00 -0.11 -0.18 -0.55 8.24 7.40 2dafA15 VAL 11 HA -0.01 0.28 0.68 -0.75 4.13 4.32 2dafA15 VAL 11 HB -0.02 -0.20 0.11 -0.04 2.12 1.96 2dafA15 VAL 11 HG13 -0.03 0.03 -0.16 -0.04 0.97 0.77 2dafA15 VAL 11 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 2dafA15 GLU 12 H -0.01 -0.01 0.06 -0.55 8.60 8.09 2dafA15 GLU 12 HA -0.01 -0.03 0.27 -0.75 4.29 3.77 2dafA15 GLU 12 HB2 -0.00 -0.06 -0.37 -0.04 2.09 1.62 2dafA15 GLU 12 HB3 -0.00 0.24 0.31 -0.04 1.99 2.50 2dafA15 GLU 12 HG2 -0.00 0.01 0.11 -0.04 2.34 2.41 2dafA15 GLU 12 HG3 0.00 -0.06 0.03 -0.04 2.34 2.27 2dafA15 ASP 13 H -0.03 0.06 -0.10 -0.55 8.40 7.78 2dafA15 ASP 13 HA -0.02 0.18 0.83 -0.75 4.63 4.87 2dafA15 ASP 13 HB2 -0.03 -0.07 -0.03 -0.04 2.71 2.54 2dafA15 ASP 13 HB3 -0.03 0.02 -0.05 -0.04 2.70 2.60 2dafA15 SER 14 H -0.02 0.24 0.08 -0.55 8.46 8.21 2dafA15 SER 14 HA -0.02 0.09 0.33 -0.75 4.49 4.13 2dafA15 SER 14 HB2 -0.06 0.12 0.20 -0.04 3.95 4.17 2dafA15 SER 14 HB3 -0.04 -0.01 0.19 -0.04 3.93 4.03 2dafA15 LEU 15 H -0.02 0.12 -0.09 -0.55 8.37 7.83 2dafA15 LEU 15 HA -0.03 0.20 0.74 -0.75 4.35 4.51 2dafA15 LEU 15 HB2 -0.01 0.01 0.03 -0.04 1.64 1.63 2dafA15 LEU 15 HB3 0.01 0.06 -0.10 -0.04 1.64 1.57 2dafA15 LEU 15 HG -0.02 -0.12 -0.20 -0.04 1.64 1.26 2dafA15 LEU 15 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 2dafA15 LEU 15 HD23 -0.01 0.02 -0.20 -0.04 0.89 0.67 2dafA15 ALA 16 H 0.00 0.61 0.37 -0.55 8.40 8.84 2dafA15 ALA 16 HA 0.01 0.02 1.13 -0.75 4.34 4.74 2dafA15 ALA 16 HB3 0.00 0.04 0.02 -0.04 1.41 1.43 2dafA15 THR 17 H 0.01 0.30 0.19 -0.55 8.28 8.23 2dafA15 THR 17 HA 0.02 -0.04 0.45 -0.75 4.39 4.07 2dafA15 THR 17 HB 0.01 0.06 0.21 -0.04 4.32 4.56 2dafA15 THR 17 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 2dafA15 VAL 18 H 0.03 0.26 0.26 -0.55 8.24 8.24 2dafA15 VAL 18 HA -0.02 0.06 0.89 -0.75 4.13 4.30 2dafA15 VAL 18 HB -0.01 0.12 0.18 -0.04 2.12 2.38 2dafA15 VAL 18 HG13 -0.11 0.01 -0.23 -0.04 0.97 0.60 2dafA15 VAL 18 HG23 0.03 -0.02 -0.22 -0.04 0.95 0.69 2dafA15 LYS 19 H -0.01 0.32 0.13 -0.55 8.42 8.31 2dafA15 LYS 19 HA -0.00 0.05 0.70 -0.75 4.32 4.31 2dafA15 LYS 19 HB2 0.01 0.21 0.33 -0.04 1.87 2.38 2dafA15 LYS 19 HB3 0.01 0.03 0.01 -0.04 1.79 1.79 2dafA15 LYS 19 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.36 2dafA15 LYS 19 HG3 0.01 -0.00 0.01 -0.04 1.46 1.44 2dafA15 LYS 19 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 2dafA15 LYS 19 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2dafA15 LYS 19 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 2dafA15 LYS 19 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2dafA15 VAL 20 H -0.00 0.70 0.46 -0.55 8.24 8.84 2dafA15 VAL 20 HA -0.07 0.15 0.92 -0.75 4.13 4.37 2dafA15 VAL 20 HB 0.03 0.07 0.15 -0.04 2.12 2.34 2dafA15 VAL 20 HG13 -0.20 -0.04 -0.16 -0.04 0.97 0.52 2dafA15 VAL 20 HG23 -0.12 0.00 -0.15 -0.04 0.95 0.65 2dafA15 VAL 21 H -0.04 0.28 0.24 -0.55 8.24 8.17 2dafA15 VAL 21 HA 0.02 0.28 1.02 -0.75 4.13 4.69 2dafA15 VAL 21 HB 0.01 -0.00 0.12 -0.04 2.12 2.21 2dafA15 VAL 21 HG13 0.02 0.02 -0.12 -0.04 0.97 0.84 2dafA15 VAL 21 HG23 0.01 -0.03 -0.29 -0.04 0.95 0.60 2dafA15 LEU 22 H 0.03 0.58 0.14 -0.55 8.37 8.57 2dafA15 LEU 22 HA 0.03 0.16 0.72 -0.75 4.35 4.51 2dafA15 LEU 22 HB2 0.04 -0.08 0.14 -0.04 1.64 1.70 2dafA15 LEU 22 HB3 0.05 -0.18 -0.01 -0.04 1.64 1.46 2dafA15 LEU 22 HG 0.08 0.02 -0.15 -0.04 1.64 1.55 2dafA15 LEU 22 HD13 0.07 0.01 -0.15 -0.04 0.93 0.81 2dafA15 LEU 22 HD23 0.07 0.03 -0.11 -0.04 0.89 0.84 2dafA15 ILE 23 H 0.08 0.58 0.38 -0.55 8.25 8.73 2dafA15 ILE 23 HA 0.03 0.10 0.47 -0.75 4.18 4.04 2dafA15 ILE 23 HB 0.15 0.08 0.30 -0.04 1.89 2.38 2dafA15 ILE 23 HG12 0.11 -0.02 -0.05 -0.04 1.49 1.49 2dafA15 ILE 23 HG13 0.08 -0.04 -0.12 -0.04 1.21 1.09 2dafA15 ILE 23 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.73 2dafA15 ILE 23 HD13 -0.02 0.00 -0.03 -0.04 0.88 0.79 2dafA15 PRO 24 HA 0.02 0.13 0.42 -0.51 4.44 4.50 2dafA15 PRO 24 HB2 0.04 0.14 -0.02 -0.04 2.28 2.40 2dafA15 PRO 24 HB3 0.04 0.02 0.13 -0.04 2.02 2.17 2dafA15 PRO 24 HG2 0.06 -0.00 -0.01 -0.04 2.03 2.04 2dafA15 PRO 24 HG3 0.07 -0.00 0.11 -0.04 2.03 2.17 2dafA15 PRO 24 HD2 0.08 -0.04 0.27 -0.04 3.68 3.94 2dafA15 PRO 24 HD3 0.10 0.12 0.28 -0.04 3.65 4.11 2dafA15 VAL 25 H 0.04 -0.02 -0.31 -0.55 8.24 7.41 2dafA15 VAL 25 HA 0.02 0.18 0.57 -0.75 4.13 4.15 2dafA15 VAL 25 HB 0.04 -0.14 -0.00 -0.04 2.12 1.98 2dafA15 VAL 25 HG13 0.03 0.00 0.01 -0.04 0.97 0.97 2dafA15 VAL 25 HG23 0.04 0.01 -0.27 -0.04 0.95 0.70 2dafA15 GLY 26 H 0.03 0.06 -0.29 -0.55 8.43 7.69 2dafA15 GLY 26 HA2 0.02 0.22 0.38 -0.51 4.01 4.12 2dafA15 GLY 26 HA3 0.02 0.10 0.51 -0.51 4.01 4.13 2dafA15 GLN 27 H 0.03 -0.13 -0.39 -0.55 8.47 7.43 2dafA15 GLN 27 HA 0.02 0.16 0.49 -0.75 4.36 4.27 2dafA15 GLN 27 HB2 0.03 0.01 0.00 -0.04 2.15 2.14 2dafA15 GLN 27 HB3 0.04 -0.04 -0.08 -0.04 2.02 1.90 2dafA15 GLN 27 HG2 0.02 0.10 0.09 -0.04 2.40 2.57 2dafA15 GLN 27 HG3 0.02 0.04 0.11 -0.04 2.39 2.52 2dafA15 GLN 27 HE21 0.03 0.02 -0.00 -0.04 6.97 6.97 2dafA15 GLN 27 HE22 0.02 0.04 0.03 -0.04 7.69 7.73 2dafA15 GLU 28 H 0.02 0.16 0.19 -0.55 8.60 8.43 2dafA15 GLU 28 HA 0.03 0.30 1.11 -0.75 4.29 4.98 2dafA15 GLU 28 HB2 0.02 -0.05 0.13 -0.04 2.09 2.15 2dafA15 GLU 28 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.94 2dafA15 GLU 28 HG2 0.02 0.06 -0.00 -0.04 2.34 2.37 2dafA15 GLU 28 HG3 0.02 0.06 -0.22 -0.04 2.34 2.16 2dafA15 ILE 29 H 0.03 0.82 0.31 -0.55 8.25 8.86 2dafA15 ILE 29 HA 0.03 0.14 0.92 -0.75 4.18 4.52 2dafA15 ILE 29 HB 0.14 -0.05 -0.00 -0.04 1.89 1.94 2dafA15 ILE 29 HG12 0.04 0.11 -0.12 -0.04 1.49 1.49 2dafA15 ILE 29 HG13 0.07 -0.13 -0.60 -0.04 1.21 0.51 2dafA15 ILE 29 HG23 0.06 0.02 -0.14 -0.04 0.93 0.84 2dafA15 ILE 29 HD13 0.13 -0.01 -0.13 -0.04 0.88 0.83 2dafA15 VAL 30 H 0.02 0.21 0.15 -0.55 8.24 8.07 2dafA15 VAL 30 HA 0.01 0.14 0.98 -0.75 4.13 4.52 2dafA15 VAL 30 HB 0.02 0.01 0.12 -0.04 2.12 2.23 2dafA15 VAL 30 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 2dafA15 VAL 30 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 2dafA15 ILE 31 H 0.01 0.42 0.19 -0.55 8.25 8.32 2dafA15 ILE 31 HA 0.02 0.13 0.72 -0.75 4.18 4.29 2dafA15 ILE 31 HB -0.03 0.04 -0.20 -0.04 1.89 1.66 2dafA15 ILE 31 HG12 0.03 0.20 -0.19 -0.04 1.49 1.48 2dafA15 ILE 31 HG13 0.00 -0.03 0.08 -0.04 1.21 1.23 2dafA15 ILE 31 HG23 -0.02 0.02 -0.03 -0.04 0.93 0.86 2dafA15 ILE 31 HD13 -0.28 -0.02 -0.05 -0.04 0.88 0.49 2dafA15 PRO 32 HA 0.06 0.05 0.49 -0.51 4.44 4.54 2dafA15 PRO 32 HB2 0.06 -0.04 -0.05 -0.04 2.28 2.21 2dafA15 PRO 32 HB3 0.04 0.02 0.04 -0.04 2.02 2.08 2dafA15 PRO 32 HG2 0.07 0.02 0.11 -0.04 2.03 2.19 2dafA15 PRO 32 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 2dafA15 PRO 32 HD2 0.05 0.14 0.24 -0.04 3.68 4.07 2dafA15 PRO 32 HD3 0.03 0.15 0.12 -0.04 3.65 3.91 2dafA15 PHE 33 H 0.13 0.34 0.32 -0.55 8.34 8.58 2dafA15 PHE 33 HA 0.00 0.11 0.76 -0.75 4.62 4.74 2dafA15 PHE 33 HB2 -0.02 0.12 -0.22 -0.04 3.15 2.99 2dafA15 PHE 33 HB3 -0.04 -0.00 -0.05 -0.04 3.06 2.93 2dafA15 PHE 33 HD2 -0.01 0.02 0.00 -0.04 7.28 7.26 2dafA15 PHE 33 HE2 0.05 -0.00 -0.06 -0.04 7.38 7.32 2dafA15 PHE 33 HZ 0.08 -0.09 0.03 -0.04 7.32 7.30 2dafA15 LYS 34 H -0.81 0.19 0.17 -0.55 8.42 7.42 2dafA15 LYS 34 HA -0.17 0.20 0.81 -0.75 4.32 4.40 2dafA15 LYS 34 HB2 -0.49 0.04 0.27 -0.04 1.87 1.66 2dafA15 LYS 34 HB3 -0.29 -0.22 0.16 -0.04 1.79 1.40 2dafA15 LYS 34 HG2 -0.17 0.03 0.07 -0.04 1.46 1.35 2dafA15 LYS 34 HG3 -0.13 0.22 0.07 -0.04 1.46 1.58 2dafA15 LYS 34 HD2 -0.07 -0.07 -0.06 -0.04 1.69 1.44 2dafA15 LYS 34 HD3 -0.15 -0.13 -0.10 -0.04 1.68 1.27 2dafA15 LYS 34 HE2 -0.04 0.01 0.02 -0.04 2.99 2.94 2dafA15 LYS 34 HE3 -0.19 0.02 0.07 -0.04 2.99 2.85 2dafA15 VAL 35 H -0.10 0.38 0.32 -0.55 8.24 8.28 2dafA15 VAL 35 HA -0.05 0.05 0.27 -0.75 4.13 3.65 2dafA15 VAL 35 HB -0.03 0.05 -0.11 -0.04 2.12 2.00 2dafA15 VAL 35 HG13 -0.02 0.03 -0.28 -0.04 0.97 0.65 2dafA15 VAL 35 HG23 -0.05 -0.03 -0.02 -0.04 0.95 0.81 2dafA15 ASP 36 H -0.15 -0.00 -0.43 -0.55 8.40 7.27 2dafA15 ASP 36 HA -0.08 0.08 0.59 -0.75 4.63 4.47 2dafA15 ASP 36 HB2 -0.08 0.03 0.04 -0.04 2.71 2.66 2dafA15 ASP 36 HB3 -0.13 -0.04 0.08 -0.04 2.70 2.57 2dafA15 THR 37 H -0.31 -0.06 -0.09 -0.55 8.28 7.28 2dafA15 THR 37 HA -0.33 -0.02 0.50 -0.75 4.39 3.78 2dafA15 THR 37 HB -0.84 0.02 0.26 -0.04 4.32 3.72 2dafA15 THR 37 HG23 -0.75 -0.01 0.00 -0.04 1.22 0.42 2dafA15 ILE 38 H -0.15 0.04 0.25 -0.55 8.25 7.84 2dafA15 ILE 38 HA 0.04 0.17 0.48 -0.75 4.18 4.11 2dafA15 ILE 38 HB 0.10 0.24 0.30 -0.04 1.89 2.48 2dafA15 ILE 38 HG12 0.07 -0.01 0.12 -0.04 1.49 1.64 2dafA15 ILE 38 HG13 0.33 -0.32 -0.16 -0.04 1.21 1.01 2dafA15 ILE 38 HG23 0.03 0.05 0.17 -0.04 0.93 1.13 2dafA15 ILE 38 HD13 0.20 0.01 -0.00 -0.04 0.88 1.06 2dafA15 LEU 39 H 0.11 0.61 0.27 -0.55 8.37 8.82 2dafA15 LEU 39 HA 0.26 0.13 0.55 -0.75 4.35 4.52 2dafA15 LEU 39 HB2 0.04 0.19 0.08 -0.04 1.64 1.91 2dafA15 LEU 39 HB3 -0.03 -0.05 -0.07 -0.04 1.64 1.45 2dafA15 LEU 39 HG 0.09 -0.03 -0.13 -0.04 1.64 1.53 2dafA15 LEU 39 HD13 0.02 0.05 -0.15 -0.04 0.93 0.81 2dafA15 LEU 39 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 2dafA15 LYS 40 H 0.11 0.38 0.06 -0.55 8.42 8.42 2dafA15 LYS 40 HA -0.03 0.04 0.33 -0.75 4.32 3.91 2dafA15 LYS 40 HB2 0.03 -0.00 0.08 -0.04 1.87 1.93 2dafA15 LYS 40 HB3 0.13 -0.03 0.04 -0.04 1.79 1.88 2dafA15 LYS 40 HG2 -0.07 0.05 -0.03 -0.04 1.46 1.37 2dafA15 LYS 40 HG3 -0.11 0.00 -0.19 -0.04 1.46 1.12 2dafA15 LYS 40 HD2 -0.28 -0.04 0.01 -0.04 1.69 1.34 2dafA15 LYS 40 HD3 -0.13 -0.06 0.04 -0.04 1.68 1.48 2dafA15 LYS 40 HE2 -0.34 0.02 -0.01 -0.04 2.99 2.62 2dafA15 LYS 40 HE3 -0.17 0.04 -0.01 -0.04 2.99 2.81 2dafA15 TYR 41 H 0.46 0.14 -0.33 -0.55 8.29 8.01 2dafA15 TYR 41 HA 0.08 0.01 0.28 -0.75 4.56 4.18 2dafA15 TYR 41 HB2 0.34 0.17 -0.04 -0.04 3.06 3.50 2dafA15 TYR 41 HB3 0.30 0.03 -0.07 -0.04 2.98 3.20 2dafA15 TYR 41 HD2 0.07 -0.04 0.01 -0.04 7.15 7.15 2dafA15 TYR 41 HE2 0.01 0.03 0.03 -0.04 6.85 6.88 2dafA15 LEU 42 H 0.30 0.25 -0.33 -0.55 8.37 8.04 2dafA15 LEU 42 HA 0.08 0.02 0.42 -0.75 4.35 4.11 2dafA15 LEU 42 HB2 -1.85 -0.02 0.08 -0.04 1.64 -0.18 2dafA15 LEU 42 HB3 -0.52 0.10 0.04 -0.04 1.64 1.22 2dafA15 LEU 42 HG -0.20 -0.03 -0.11 -0.04 1.64 1.25 2dafA15 LEU 42 HD13 -0.33 -0.00 -0.03 -0.04 0.93 0.53 2dafA15 LEU 42 HD23 -0.59 0.01 -0.10 -0.04 0.89 0.17 2dafA15 LYS 43 H -0.02 0.54 -0.10 -0.55 8.42 8.29 2dafA15 LYS 43 HA -0.05 -0.00 0.30 -0.75 4.32 3.82 2dafA15 LYS 43 HB2 -0.07 -0.01 -0.01 -0.04 1.87 1.73 2dafA15 LYS 43 HB3 -0.09 0.06 0.17 -0.04 1.79 1.89 2dafA15 LYS 43 HG2 -0.04 -0.07 -0.15 -0.04 1.46 1.15 2dafA15 LYS 43 HG3 -0.03 -0.01 -0.04 -0.04 1.46 1.35 2dafA15 LYS 43 HD2 -0.13 -0.10 -0.08 -0.04 1.69 1.35 2dafA15 LYS 43 HD3 -0.01 0.12 -0.13 -0.04 1.68 1.62 2dafA15 LYS 43 HE2 -0.09 -0.01 -0.18 -0.04 2.99 2.67 2dafA15 LYS 43 HE3 -0.06 -0.04 -0.16 -0.04 2.99 2.68 2dafA15 ASP 44 H 0.02 0.56 -0.17 -0.55 8.40 8.26 2dafA15 ASP 44 HA 0.13 -0.06 0.39 -0.75 4.63 4.34 2dafA15 ASP 44 HB2 0.00 0.18 0.07 -0.04 2.71 2.92 2dafA15 ASP 44 HB3 0.02 -0.01 -0.09 -0.04 2.70 2.57 2dafA15 HIS 45 H 0.23 0.34 -0.28 -0.55 8.41 8.15 2dafA15 HIS 45 HA 0.17 -0.02 0.31 -0.75 4.63 4.33 2dafA15 HIS 45 HB2 0.12 -0.04 0.15 -0.04 3.26 3.45 2dafA15 HIS 45 HB3 0.26 0.19 0.11 -0.04 3.20 3.72 2dafA15 HIS 45 HD2 0.09 -0.05 -0.02 -0.04 6.97 6.95 2dafA15 HIS 45 HE1 -0.10 0.00 -0.02 -0.04 7.75 7.59 2dafA15 PHE 46 H 0.46 0.38 -0.49 -0.55 8.34 8.13 2dafA15 PHE 46 HA 0.06 0.11 0.73 -0.75 4.62 4.76 2dafA15 PHE 46 HB2 0.00 0.10 0.13 -0.04 3.15 3.34 2dafA15 PHE 46 HB3 -0.00 -0.03 -0.05 -0.04 3.06 2.94 2dafA15 PHE 46 HD2 -0.02 0.06 -0.09 -0.04 7.28 7.19 2dafA15 PHE 46 HE2 -0.16 -0.02 -0.12 -0.04 7.38 7.03 2dafA15 PHE 46 HZ -0.11 -0.01 -0.13 -0.04 7.32 7.03 2dafA15 SER 47 H 0.22 0.57 0.18 -0.55 8.46 8.89 2dafA15 SER 47 HA 0.10 0.01 0.35 -0.75 4.49 4.19 2dafA15 SER 47 HB2 0.13 -0.03 0.20 -0.04 3.95 4.22 2dafA15 SER 47 HB3 0.18 0.06 0.12 -0.04 3.93 4.25 2dafA15 HIS 48 H 0.23 0.43 -0.13 -0.55 8.41 8.40 2dafA15 HIS 48 HA 0.02 -0.00 0.36 -0.75 4.63 4.26 2dafA15 HIS 48 HB2 -0.01 -0.03 0.01 -0.04 3.26 3.20 2dafA15 HIS 48 HB3 0.01 -0.01 0.05 -0.04 3.20 3.21 2dafA15 HIS 48 HD2 -0.03 -0.03 -0.18 -0.04 6.97 6.68 2dafA15 HIS 48 HE1 -0.25 0.00 0.10 -0.04 7.75 7.57 2dafA15 LEU 49 H -0.97 0.19 -0.22 -0.55 8.37 6.82 2dafA15 LEU 49 HA -0.61 -0.04 0.38 -0.75 4.35 3.32 2dafA15 LEU 49 HB2 -0.60 0.15 0.27 -0.04 1.64 1.41 2dafA15 LEU 49 HB3 -0.28 -0.02 0.26 -0.04 1.64 1.56 2dafA15 LEU 49 HG -0.23 -0.05 0.05 -0.04 1.64 1.36 2dafA15 LEU 49 HD13 -0.12 -0.02 -0.17 -0.04 0.93 0.58 2dafA15 LEU 49 HD23 -0.17 -0.02 0.06 -0.04 0.89 0.72 2dafA15 LEU 50 H -0.09 0.63 -0.03 -0.55 8.37 8.33 2dafA15 LEU 50 HA -0.02 0.01 0.39 -0.75 4.35 3.97 2dafA15 LEU 50 HB2 0.04 0.03 -0.02 -0.04 1.64 1.65 2dafA15 LEU 50 HB3 0.04 -0.03 0.01 -0.04 1.64 1.62 2dafA15 LEU 50 HG 0.07 0.00 0.00 -0.04 1.64 1.68 2dafA15 LEU 50 HD13 0.14 -0.05 -0.10 -0.04 0.93 0.87 2dafA15 LEU 50 HD23 0.05 -0.04 0.08 -0.04 0.89 0.94 2dafA15 GLY 51 H -0.03 0.38 -0.41 -0.55 8.43 7.82 2dafA15 GLY 51 HA2 0.02 0.01 0.33 -0.51 4.01 3.85 2dafA15 GLY 51 HA3 0.01 0.06 0.67 -0.51 4.01 4.24 2dafA15 ILE 52 H 0.03 0.55 0.13 -0.55 8.25 8.41 2dafA15 ILE 52 HA 0.09 0.20 0.74 -0.75 4.18 4.46 2dafA15 ILE 52 HB 0.06 -0.04 -0.07 -0.04 1.89 1.80 2dafA15 ILE 52 HG12 0.05 0.01 -0.22 -0.04 1.49 1.30 2dafA15 ILE 52 HG13 0.03 -0.16 -0.21 -0.04 1.21 0.83 2dafA15 ILE 52 HG23 0.16 0.06 -0.26 -0.04 0.93 0.85 2dafA15 ILE 52 HD13 0.07 -0.00 -0.24 -0.04 0.88 0.67 2dafA15 PRO 53 HA -0.25 0.06 0.44 -0.51 4.44 4.18 2dafA15 PRO 53 HB2 -0.38 -0.09 0.11 -0.04 2.28 1.88 2dafA15 PRO 53 HB3 -0.26 0.10 0.09 -0.04 2.02 1.92 2dafA15 PRO 53 HG2 -0.88 -0.06 0.15 -0.04 2.03 1.20 2dafA15 PRO 53 HG3 -0.64 0.10 0.08 -0.04 2.03 1.53 2dafA15 PRO 53 HD2 -0.28 0.16 0.17 -0.04 3.68 3.69 2dafA15 PRO 53 HD3 -0.06 0.21 0.14 -0.04 3.65 3.90 2dafA15 HIS 54 H -0.18 0.24 0.23 -0.55 8.41 8.16 2dafA15 HIS 54 HA -0.05 0.05 0.29 -0.75 4.63 4.17 2dafA15 HIS 54 HB2 -0.04 0.04 -0.04 -0.04 3.26 3.19 2dafA15 HIS 54 HB3 -0.01 0.02 0.05 -0.04 3.20 3.22 2dafA15 HIS 54 HD2 -0.00 0.03 0.01 -0.04 6.97 6.96 2dafA15 HIS 54 HE1 -0.02 0.04 -0.03 -0.04 7.75 7.69 2dafA15 SER 55 H -0.58 -0.06 -0.74 -0.55 8.46 6.54 2dafA15 SER 55 HA 0.04 0.00 0.31 -0.75 4.49 4.09 2dafA15 SER 55 HB2 -0.09 0.01 0.03 -0.04 3.95 3.86 2dafA15 SER 55 HB3 -0.22 -0.05 0.05 -0.04 3.93 3.67 2dafA15 VAL 56 H -0.21 0.60 -0.14 -0.55 8.24 7.95 2dafA15 VAL 56 HA -0.05 0.03 0.57 -0.75 4.13 3.92 2dafA15 VAL 56 HB 0.01 -0.18 0.05 -0.04 2.12 1.95 2dafA15 VAL 56 HG13 -0.26 -0.02 0.02 -0.04 0.97 0.67 2dafA15 VAL 56 HG23 -0.22 0.00 -0.02 -0.04 0.95 0.67 2dafA15 LEU 57 H -0.06 0.10 -0.17 -0.55 8.37 7.68 2dafA15 LEU 57 HA -0.09 0.02 0.73 -0.75 4.35 4.25 2dafA15 LEU 57 HB2 -0.03 -0.03 -0.00 -0.04 1.64 1.54 2dafA15 LEU 57 HB3 -0.01 -0.08 0.12 -0.04 1.64 1.63 2dafA15 LEU 57 HG -0.13 0.05 -0.28 -0.04 1.64 1.23 2dafA15 LEU 57 HD13 -0.16 0.06 0.09 -0.04 0.93 0.88 2dafA15 LEU 57 HD23 -0.02 -0.04 -0.04 -0.04 0.89 0.75 2dafA15 GLN 58 H -0.38 0.53 0.40 -0.55 8.47 8.49 2dafA15 GLN 58 HA -0.18 0.14 0.68 -0.75 4.36 4.25 2dafA15 GLN 58 HB2 -0.72 -0.04 -0.08 -0.04 2.15 1.26 2dafA15 GLN 58 HB3 -0.23 -0.07 0.12 -0.04 2.02 1.79 2dafA15 GLN 58 HG2 -0.12 0.16 -0.90 -0.04 2.40 1.49 2dafA15 GLN 58 HG3 -0.06 -0.06 -0.12 -0.04 2.39 2.10 2dafA15 GLN 58 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 2dafA15 GLN 58 HE22 0.00 -0.06 0.03 -0.04 7.69 7.62 2dafA15 ILE 59 H -0.18 0.24 0.18 -0.55 8.25 7.94 2dafA15 ILE 59 HA -0.22 0.28 1.05 -0.75 4.18 4.53 2dafA15 ILE 59 HB -0.10 -0.07 0.02 -0.04 1.89 1.70 2dafA15 ILE 59 HG12 -0.22 0.11 -0.19 -0.04 1.49 1.15 2dafA15 ILE 59 HG13 -0.16 -0.09 -0.46 -0.04 1.21 0.46 2dafA15 ILE 59 HG23 -0.12 0.01 -0.13 -0.04 0.93 0.64 2dafA15 ILE 59 HD13 -0.16 -0.01 -0.17 -0.04 0.88 0.50 2dafA15 ARG 60 H -0.01 0.71 0.35 -0.55 8.46 8.95 2dafA15 ARG 60 HA 0.07 0.38 1.12 -0.75 4.34 5.16 2dafA15 ARG 60 HB2 0.30 0.04 -0.08 -0.04 1.90 2.12 2dafA15 ARG 60 HB3 0.21 0.01 0.13 -0.04 1.80 2.11 2dafA15 ARG 60 HG2 0.08 -0.07 -0.18 -0.04 1.67 1.45 2dafA15 ARG 60 HG3 0.07 -0.04 -0.13 -0.04 1.67 1.53 2dafA15 ARG 60 HD2 0.07 0.06 -0.16 -0.04 3.22 3.15 2dafA15 ARG 60 HD3 0.11 0.02 -0.10 -0.04 3.22 3.21 2dafA15 TYR 61 H 0.08 0.74 0.32 -0.55 8.29 8.88 2dafA15 TYR 61 HA -0.04 0.19 1.07 -0.75 4.56 5.03 2dafA15 TYR 61 HB2 -0.09 -0.00 -0.13 -0.04 3.06 2.80 2dafA15 TYR 61 HB3 -0.15 0.02 0.04 -0.04 2.98 2.85 2dafA15 TYR 61 HD2 -0.14 0.05 -0.01 -0.04 7.15 7.01 2dafA15 TYR 61 HE2 -0.03 -0.02 -0.05 -0.04 6.85 6.71 2dafA15 SER 62 H -0.13 0.30 0.20 -0.55 8.46 8.28 2dafA15 SER 62 HA -0.20 0.07 0.34 -0.75 4.49 3.94 2dafA15 SER 62 HB2 -0.98 -0.04 -0.11 -0.04 3.95 2.77 2dafA15 SER 62 HB3 -0.39 0.12 0.04 -0.04 3.93 3.67 2dafA15 GLY 63 H -0.04 -0.04 -0.67 -0.55 8.43 7.13 2dafA15 GLY 63 HA2 -0.01 -0.02 0.18 -0.51 4.01 3.65 2dafA15 GLY 63 HA3 -0.03 0.14 0.54 -0.51 4.01 4.14 2dafA15 LYS 64 H -0.03 0.28 -0.10 -0.55 8.42 8.02 2dafA15 LYS 64 HA 0.02 0.19 0.92 -0.75 4.32 4.70 2dafA15 LYS 64 HB2 0.03 -0.02 0.05 -0.04 1.87 1.89 2dafA15 LYS 64 HB3 -0.04 0.09 -0.13 -0.04 1.79 1.67 2dafA15 LYS 64 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.40 2dafA15 LYS 64 HG3 -0.02 -0.03 -0.45 -0.04 1.46 0.92 2dafA15 LYS 64 HD2 -0.52 -0.09 -0.12 -0.04 1.69 0.92 2dafA15 LYS 64 HD3 0.04 0.02 -0.07 -0.04 1.68 1.62 2dafA15 LYS 64 HE2 -0.20 0.13 -0.09 -0.04 2.99 2.78 2dafA15 LYS 64 HE3 -0.28 -0.15 -0.19 -0.04 2.99 2.33 2dafA15 ILE 65 H 0.05 0.18 0.14 -0.55 8.25 8.07 2dafA15 ILE 65 HA 0.04 0.21 0.93 -0.75 4.18 4.62 2dafA15 ILE 65 HB 0.05 -0.03 0.17 -0.04 1.89 2.05 2dafA15 ILE 65 HG12 0.06 -0.05 -0.04 -0.04 1.49 1.41 2dafA15 ILE 65 HG13 0.06 0.02 0.00 -0.04 1.21 1.25 2dafA15 ILE 65 HG23 0.04 0.01 -0.02 -0.04 0.93 0.92 2dafA15 ILE 65 HD13 0.12 0.02 -0.12 -0.04 0.88 0.86 2dafA15 LEU 66 H 0.01 0.42 0.29 -0.55 8.37 8.53 2dafA15 LEU 66 HA 0.09 0.11 0.66 -0.75 4.35 4.45 2dafA15 LEU 66 HB2 -0.02 0.01 -0.01 -0.04 1.64 1.57 2dafA15 LEU 66 HB3 0.02 -0.03 0.02 -0.04 1.64 1.61 2dafA15 LEU 66 HG -0.01 0.06 -0.09 -0.04 1.64 1.55 2dafA15 LEU 66 HD13 -0.09 -0.01 -0.16 -0.04 0.93 0.63 2dafA15 LEU 66 HD23 -0.28 0.01 -0.18 -0.04 0.89 0.40 2dafA15 LYS 67 H 0.09 0.10 0.16 -0.55 8.42 8.22 2dafA15 LYS 67 HA 0.02 0.29 0.92 -0.75 4.32 4.80 2dafA15 LYS 67 HB2 0.05 -0.06 0.06 -0.04 1.87 1.88 2dafA15 LYS 67 HB3 0.03 -0.08 0.12 -0.04 1.79 1.82 2dafA15 LYS 67 HG2 0.03 0.07 -0.03 -0.04 1.46 1.48 2dafA15 LYS 67 HG3 0.05 0.06 -0.30 -0.04 1.46 1.23 2dafA15 LYS 67 HD2 0.05 0.01 -0.00 -0.04 1.69 1.70 2dafA15 LYS 67 HD3 0.03 -0.05 0.00 -0.04 1.68 1.62 2dafA15 LYS 67 HE2 0.03 0.00 -0.00 -0.04 2.99 2.97 2dafA15 LYS 67 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 2dafA15 ASN 68 H 0.01 0.23 0.15 -0.55 8.53 8.38 2dafA15 ASN 68 HA 0.00 0.03 0.40 -0.75 4.76 4.45 2dafA15 ASN 68 HB2 -0.01 0.02 0.05 -0.04 2.88 2.90 2dafA15 ASN 68 HB3 -0.04 0.10 0.13 -0.04 2.79 2.94 2dafA15 ASN 68 HD21 -0.00 0.04 0.04 -0.04 7.03 7.07 2dafA15 ASN 68 HD22 0.01 0.07 0.07 -0.04 7.74 7.85 2dafA15 ASN 69 H 0.02 0.11 0.04 -0.55 8.53 8.16 2dafA15 ASN 69 HA 0.04 0.05 0.42 -0.75 4.76 4.51 2dafA15 ASN 69 HB2 0.02 0.02 0.12 -0.04 2.88 3.01 2dafA15 ASN 69 HB3 0.02 -0.04 0.07 -0.04 2.79 2.80 2dafA15 ASN 69 HD21 0.02 -0.00 0.04 -0.04 7.03 7.04 2dafA15 ASN 69 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 2dafA15 GLU 70 H 0.04 -0.14 -0.76 -0.55 8.60 7.20 2dafA15 GLU 70 HA 0.05 0.03 0.31 -0.75 4.29 3.92 2dafA15 GLU 70 HB2 0.09 -0.18 0.13 -0.04 2.09 2.08 2dafA15 GLU 70 HB3 0.10 0.15 0.02 -0.04 1.99 2.22 2dafA15 GLU 70 HG2 0.37 -0.02 0.04 -0.04 2.34 2.68 2dafA15 GLU 70 HG3 0.23 -0.03 0.07 -0.04 2.34 2.57 2dafA15 THR 71 H 0.08 0.16 0.19 -0.55 8.28 8.17 2dafA15 THR 71 HA 0.06 0.19 0.83 -0.75 4.39 4.71 2dafA15 THR 71 HB 0.02 -0.23 0.09 -0.04 4.32 4.16 2dafA15 THR 71 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.16 2dafA15 LEU 72 H 0.05 0.37 0.06 -0.55 8.37 8.30 2dafA15 LEU 72 HA 0.05 0.05 0.33 -0.75 4.35 4.03 2dafA15 LEU 72 HB2 0.01 0.18 0.16 -0.04 1.64 1.95 2dafA15 LEU 72 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.52 2dafA15 LEU 72 HG 0.03 0.01 -0.11 -0.04 1.64 1.53 2dafA15 LEU 72 HD13 -0.17 -0.01 -0.09 -0.04 0.93 0.62 2dafA15 LEU 72 HD23 0.14 0.03 -0.09 -0.04 0.89 0.93 2dafA15 VAL 73 H 0.01 0.38 -0.09 -0.55 8.24 8.00 2dafA15 VAL 73 HA 0.02 0.05 0.55 -0.75 4.13 4.01 2dafA15 VAL 73 HB -0.00 0.02 0.01 -0.04 2.12 2.10 2dafA15 VAL 73 HG13 -0.02 0.05 -0.10 -0.04 0.97 0.86 2dafA15 VAL 73 HG23 -0.01 -0.05 -0.01 -0.04 0.95 0.83 2dafA15 GLN 74 H 0.03 0.07 -0.34 -0.55 8.47 7.68 2dafA15 GLN 74 HA -0.02 0.07 0.37 -0.75 4.36 4.03 2dafA15 GLN 74 HB2 0.01 0.07 0.22 -0.04 2.15 2.42 2dafA15 GLN 74 HB3 -0.09 0.02 0.02 -0.04 2.02 1.93 2dafA15 GLN 74 HG2 -0.01 -0.03 0.06 -0.04 2.40 2.39 2dafA15 GLN 74 HG3 -0.02 -0.01 0.05 -0.04 2.39 2.37 2dafA15 GLN 74 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 2dafA15 GLN 74 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.62 2dafA15 HIS 75 H 0.15 0.26 -0.36 -0.55 8.41 7.91 2dafA15 HIS 75 HA 0.04 0.09 0.56 -0.75 4.63 4.57 2dafA15 HIS 75 HB2 0.09 0.05 0.05 -0.04 3.26 3.41 2dafA15 HIS 75 HB3 0.14 0.01 -0.06 -0.04 3.20 3.24 2dafA15 HIS 75 HD2 0.05 0.01 -0.08 -0.04 6.97 6.91 2dafA15 HIS 75 HE1 0.05 0.02 -0.06 -0.04 7.75 7.72 2dafA15 GLY 76 H 0.11 0.09 -0.28 -0.55 8.43 7.80 2dafA15 GLY 76 HA2 0.05 0.05 0.25 -0.51 4.01 3.85 2dafA15 GLY 76 HA3 0.08 0.17 0.93 -0.51 4.01 4.68 2dafA15 VAL 77 H 0.06 0.13 0.21 -0.55 8.24 8.08 2dafA15 VAL 77 HA 0.05 0.17 0.91 -0.75 4.13 4.51 2dafA15 VAL 77 HB 0.02 -0.16 -0.33 -0.04 2.12 1.61 2dafA15 VAL 77 HG13 -0.00 -0.00 -0.17 -0.04 0.97 0.75 2dafA15 VAL 77 HG23 0.04 -0.04 -0.21 -0.04 0.95 0.70 2dafA15 LYS 78 H 0.03 0.17 0.07 -0.55 8.42 8.13 2dafA15 LYS 78 HA 0.00 0.18 0.78 -0.75 4.32 4.53 2dafA15 LYS 78 HB2 0.01 -0.03 0.02 -0.04 1.87 1.84 2dafA15 LYS 78 HB3 0.01 0.11 0.00 -0.04 1.79 1.87 2dafA15 LYS 78 HG2 0.01 0.01 -0.04 -0.04 1.46 1.40 2dafA15 LYS 78 HG3 0.01 0.02 -0.11 -0.04 1.46 1.34 2dafA15 LYS 78 HD2 0.03 -0.09 -0.19 -0.04 1.69 1.39 2dafA15 LYS 78 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 2dafA15 LYS 78 HE2 0.02 -0.00 -0.19 -0.04 2.99 2.77 2dafA15 LYS 78 HE3 0.03 0.08 -0.18 -0.04 2.99 2.87 2dafA15 PRO 79 HA -0.01 -0.00 0.20 -0.51 4.44 4.11 2dafA15 PRO 79 HB2 -0.01 -0.01 -0.09 -0.04 2.28 2.13 2dafA15 PRO 79 HB3 -0.02 0.02 0.04 -0.04 2.02 2.01 2dafA15 PRO 79 HG2 -0.01 0.07 0.05 -0.04 2.03 2.10 2dafA15 PRO 79 HG3 -0.01 0.04 0.07 -0.04 2.03 2.08 2dafA15 PRO 79 HD2 -0.00 0.12 0.19 -0.04 3.68 3.94 2dafA15 PRO 79 HD3 -0.01 0.16 0.17 -0.04 3.65 3.93 2dafA15 GLN 80 H -0.00 0.24 -0.23 -0.55 8.47 7.93 2dafA15 GLN 80 HA 0.00 0.09 0.54 -0.75 4.36 4.23 2dafA15 GLN 80 HB2 0.00 0.23 0.16 -0.04 2.15 2.51 2dafA15 GLN 80 HB3 0.00 -0.03 0.23 -0.04 2.02 2.18 2dafA15 GLN 80 HG2 -0.01 -0.18 -0.22 -0.04 2.40 1.96 2dafA15 GLN 80 HG3 -0.00 0.01 -0.10 -0.04 2.39 2.26 2dafA15 GLN 80 HE21 -0.01 -0.29 0.05 -0.04 6.97 6.68 2dafA15 GLN 80 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 2dafA15 GLU 81 H 0.01 -0.02 -0.02 -0.55 8.60 8.02 2dafA15 GLU 81 HA 0.01 0.23 0.89 -0.75 4.29 4.67 2dafA15 GLU 81 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 2dafA15 GLU 81 HB3 0.01 0.11 -0.22 -0.04 1.99 1.86 2dafA15 GLU 81 HG2 0.01 0.00 -0.09 -0.04 2.34 2.22 2dafA15 GLU 81 HG3 0.02 0.01 -0.54 -0.04 2.34 1.79 2dafA15 ILE 82 H 0.02 0.19 0.17 -0.55 8.25 8.09 2dafA15 ILE 82 HA 0.01 0.41 1.10 -0.75 4.18 4.96 2dafA15 ILE 82 HB 0.02 -0.02 0.13 -0.04 1.89 1.97 2dafA15 ILE 82 HG12 0.01 0.02 -0.06 -0.04 1.49 1.42 2dafA15 ILE 82 HG13 0.01 -0.08 -0.32 -0.04 1.21 0.78 2dafA15 ILE 82 HG23 0.02 0.00 -0.04 -0.04 0.93 0.86 2dafA15 ILE 82 HD13 0.01 0.00 -0.02 -0.04 0.88 0.83 2dafA15 VAL 83 H 0.01 0.41 0.33 -0.55 8.24 8.44 2dafA15 VAL 83 HA 0.08 0.20 0.83 -0.75 4.13 4.49 2dafA15 VAL 83 HB 0.08 -0.06 0.10 -0.04 2.12 2.20 2dafA15 VAL 83 HG13 0.01 0.08 -0.35 -0.04 0.97 0.67 2dafA15 VAL 83 HG23 -0.11 -0.03 -0.12 -0.04 0.95 0.65 2dafA15 GLN 84 H 0.18 0.18 0.12 -0.55 8.47 8.40 2dafA15 GLN 84 HA 0.03 0.22 0.86 -0.75 4.36 4.71 2dafA15 GLN 84 HB2 0.04 0.04 -0.16 -0.04 2.15 2.02 2dafA15 GLN 84 HB3 0.07 -0.05 0.11 -0.04 2.02 2.11 2dafA15 GLN 84 HG2 0.04 0.01 -0.25 -0.04 2.40 2.15 2dafA15 GLN 84 HG3 0.02 0.05 -0.03 -0.04 2.39 2.40 2dafA15 GLN 84 HE21 0.02 0.03 -0.08 -0.04 6.97 6.90 2dafA15 GLN 84 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.60 2dafA15 VAL 85 H -0.00 0.58 0.27 -0.55 8.24 8.54 2dafA15 VAL 85 HA 0.12 0.17 1.12 -0.75 4.13 4.78 2dafA15 VAL 85 HB -0.04 0.05 0.07 -0.04 2.12 2.17 2dafA15 VAL 85 HG13 -0.14 -0.05 -0.17 -0.04 0.97 0.57 2dafA15 VAL 85 HG23 -0.12 0.03 -0.10 -0.04 0.95 0.72 2dafA15 GLU 86 H 0.04 0.63 0.41 -0.55 8.60 9.14 2dafA15 GLU 86 HA 0.01 0.28 1.12 -0.75 4.29 4.95 2dafA15 GLU 86 HB2 0.09 -0.04 0.13 -0.04 2.09 2.23 2dafA15 GLU 86 HB3 0.13 0.01 -0.04 -0.04 1.99 2.06 2dafA15 GLU 86 HG2 0.04 -0.00 -0.08 -0.04 2.34 2.26 2dafA15 GLU 86 HG3 0.04 0.09 -0.06 -0.04 2.34 2.37 2dafA15 ILE 87 H 0.01 0.71 0.41 -0.55 8.25 8.83 2dafA15 ILE 87 HA -0.16 0.25 1.13 -0.75 4.18 4.65 2dafA15 ILE 87 HB -0.13 -0.02 0.06 -0.04 1.89 1.75 2dafA15 ILE 87 HG12 -0.29 0.10 0.01 -0.04 1.49 1.27 2dafA15 ILE 87 HG13 -0.25 -0.08 -0.27 -0.04 1.21 0.57 2dafA15 ILE 87 HG23 -0.16 -0.00 -0.07 -0.04 0.93 0.65 2dafA15 ILE 87 HD13 -0.74 -0.00 -0.10 -0.04 0.88 -0.01 2dafA15 PHE 88 H -0.37 0.48 0.30 -0.55 8.34 8.20 2dafA15 PHE 88 HA -0.01 0.05 0.58 -0.75 4.62 4.49 2dafA15 PHE 88 HB2 0.00 0.00 0.14 -0.04 3.15 3.25 2dafA15 PHE 88 HB3 -0.01 0.05 -0.19 -0.04 3.06 2.87 2dafA15 PHE 88 HD2 -0.01 0.05 -0.47 -0.04 7.28 6.81 2dafA15 PHE 88 HE2 -0.00 0.00 -0.24 -0.04 7.38 7.10 2dafA15 PHE 88 HZ -0.00 0.01 -0.17 -0.04 7.32 7.11 2dafA15 SER 89 H 0.30 0.17 0.14 -0.55 8.46 8.53 2dafA15 SER 89 HA 0.02 0.20 0.96 -0.75 4.49 4.91 2dafA15 SER 89 HB2 0.08 -0.02 -0.14 -0.04 3.95 3.83 2dafA15 SER 89 HB3 0.12 -0.07 -0.09 -0.04 3.93 3.85 2dafA15 THR 90 H 0.07 0.88 0.25 -0.55 8.28 8.93 2dafA15 THR 90 HA 0.24 0.03 0.43 -0.75 4.39 4.34 2dafA15 THR 90 HB 0.09 -0.06 0.06 -0.04 4.32 4.38 2dafA15 THR 90 HG23 0.10 0.05 0.01 -0.04 1.22 1.34 2dafA15 ASN 91 H 0.10 0.14 -0.19 -0.55 8.53 8.04 2dafA15 ASN 91 HA 0.08 0.25 0.91 -0.75 4.76 5.25 2dafA15 ASN 91 HB2 0.09 0.05 -0.05 -0.04 2.88 2.93 2dafA15 ASN 91 HB3 0.17 -0.05 0.20 -0.04 2.79 3.06 2dafA15 ASN 91 HD21 0.04 0.01 0.00 -0.04 7.03 7.04 2dafA15 ASN 91 HD22 0.05 0.17 0.12 -0.04 7.74 8.04 2dafA15 PRO 92 HA 0.08 0.16 0.07 -0.51 4.44 4.24 2dafA15 PRO 92 HB2 0.04 0.05 -0.05 -0.04 2.28 2.28 2dafA15 PRO 92 HB3 0.07 -0.00 0.06 -0.04 2.02 2.10 2dafA15 PRO 92 HG2 0.03 0.02 -0.01 -0.04 2.03 2.02 2dafA15 PRO 92 HG3 0.04 0.08 0.01 -0.04 2.03 2.12 2dafA15 PRO 92 HD2 0.06 0.13 0.11 -0.04 3.68 3.94 2dafA15 PRO 92 HD3 0.09 0.38 -0.35 -0.04 3.65 3.73 2dafA15 ASP 93 H 0.04 0.10 -0.37 -0.55 8.40 7.62 2dafA15 ASP 93 HA -0.00 0.13 0.40 -0.75 4.63 4.40 2dafA15 ASP 93 HB2 0.02 -0.04 -0.01 -0.04 2.71 2.64 2dafA15 ASP 93 HB3 -0.00 0.04 0.01 -0.04 2.70 2.70 2dafA15 LEU 94 H 0.03 0.09 -0.53 -0.55 8.37 7.41 2dafA15 LEU 94 HA -0.20 0.21 0.89 -0.75 4.35 4.50 2dafA15 LEU 94 HB2 0.12 -0.02 0.07 -0.04 1.64 1.76 2dafA15 LEU 94 HB3 -0.42 0.02 -0.04 -0.04 1.64 1.16 2dafA15 LEU 94 HG -0.01 -0.06 -0.21 -0.04 1.64 1.31 2dafA15 LEU 94 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.96 2dafA15 LEU 94 HD23 -0.12 0.02 0.02 -0.04 0.89 0.77 2dafA15 TYR 95 H 0.14 0.40 0.04 -0.55 8.29 8.33 2dafA15 TYR 95 HA 0.01 0.26 0.84 -0.75 4.56 4.91 2dafA15 TYR 95 HB2 0.01 -0.11 0.12 -0.04 3.06 3.04 2dafA15 TYR 95 HB3 0.00 0.03 0.04 -0.04 2.98 3.01 2dafA15 TYR 95 HD2 -0.00 0.03 0.01 -0.04 7.15 7.15 2dafA15 TYR 95 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 2dafA15 PRO 96 HA 0.07 -0.08 0.46 -0.51 4.44 4.38 2dafA15 PRO 96 HB2 0.03 0.03 -0.06 -0.04 2.28 2.24 2dafA15 PRO 96 HB3 0.02 0.10 0.11 -0.04 2.02 2.22 2dafA15 PRO 96 HG2 0.02 0.02 -0.06 -0.04 2.03 1.97 2dafA15 PRO 96 HG3 -0.00 0.03 -0.03 -0.04 2.03 1.99 2dafA15 PRO 96 HD2 -0.01 0.15 0.03 -0.04 3.68 3.81 2dafA15 PRO 96 HD3 -0.02 0.19 -0.34 -0.04 3.65 3.43 2dafA15 VAL 97 H 0.06 0.08 0.16 -0.55 8.24 7.98 2dafA15 VAL 97 HA 0.06 0.25 0.83 -0.75 4.13 4.51 2dafA15 VAL 97 HB 0.07 -0.09 0.04 -0.04 2.12 2.09 2dafA15 VAL 97 HG13 0.07 -0.02 -0.07 -0.04 0.97 0.91 2dafA15 VAL 97 HG23 0.07 -0.03 -0.15 -0.04 0.95 0.80 2dafA15 ARG 98 H 0.05 0.26 0.15 -0.55 8.46 8.37 2dafA15 ARG 98 HA 0.03 0.12 0.86 -0.75 4.34 4.60 2dafA15 ARG 98 HB2 0.02 0.10 0.03 -0.04 1.90 2.01 2dafA15 ARG 98 HB3 0.02 -0.04 0.03 -0.04 1.80 1.77 2dafA15 ARG 98 HG2 0.02 0.03 -0.12 -0.04 1.67 1.57 2dafA15 ARG 98 HG3 0.02 0.04 -0.35 -0.04 1.67 1.34 2dafA15 ARG 98 HD2 0.01 0.00 -0.07 -0.04 3.22 3.12 2dafA15 ARG 98 HD3 0.01 0.05 -0.05 -0.04 3.22 3.19 2dafA15 ARG 99 H 0.02 0.09 0.08 -0.55 8.46 8.11 2dafA15 ARG 99 HA 0.04 -0.00 0.28 -0.75 4.34 3.91 2dafA15 ARG 99 HB2 0.02 -0.04 0.10 -0.04 1.90 1.94 2dafA15 ARG 99 HB3 0.02 -0.00 0.10 -0.04 1.80 1.88 2dafA15 ARG 99 HG2 0.01 0.03 -0.04 -0.04 1.67 1.63 2dafA15 ARG 99 HG3 0.01 -0.02 0.05 -0.04 1.67 1.68 2dafA15 ARG 99 HD2 0.01 -0.03 -0.30 -0.04 3.22 2.85 2dafA15 ARG 99 HD3 0.00 0.03 -0.68 -0.04 3.22 2.53 2dafA15 ILE 100 H 0.02 0.12 0.08 -0.55 8.25 7.92 2dafA15 ILE 100 HA -0.03 0.21 0.89 -0.75 4.18 4.50 2dafA15 ILE 100 HB -0.02 -0.04 0.03 -0.04 1.89 1.81 2dafA15 ILE 100 HG12 0.05 -0.12 -0.37 -0.04 1.49 1.00 2dafA15 ILE 100 HG13 -0.09 -0.03 -0.10 -0.04 1.21 0.94 2dafA15 ILE 100 HG23 -0.10 0.02 -0.04 -0.04 0.93 0.76 2dafA15 ILE 100 HD13 -0.09 0.04 -0.05 -0.04 0.88 0.74 2dafA15 ASP 101 H -0.03 0.16 0.07 -0.55 8.40 8.05 2dafA15 ASP 101 HA -0.01 -0.04 0.31 -0.75 4.63 4.14 2dafA15 ASP 101 HB2 -0.02 -0.00 0.09 -0.04 2.71 2.73 2dafA15 ASP 101 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.69 2dafA15 GLY 102 H -0.00 0.10 0.06 -0.55 8.43 8.04 2dafA15 GLY 102 HA2 -0.00 0.15 0.74 -0.51 4.01 4.40 2dafA15 GLY 102 HA3 0.00 -0.03 0.42 -0.51 4.01 3.89 2dafA15 LEU 103 H 0.00 0.09 0.16 -0.55 8.37 8.08 2dafA15 LEU 103 HA 0.00 0.08 0.48 -0.75 4.35 4.17 2dafA15 LEU 103 HB2 0.00 -0.03 0.14 -0.04 1.64 1.72 2dafA15 LEU 103 HB3 0.00 0.03 -0.04 -0.04 1.64 1.59 2dafA15 LEU 103 HG 0.00 0.01 0.03 -0.04 1.64 1.64 2dafA15 LEU 103 HD13 0.00 0.01 0.03 -0.04 0.93 0.94 2dafA15 LEU 103 HD23 0.01 -0.02 0.04 -0.04 0.89 0.87 2dafA15 THR 104 H 0.00 0.21 0.19 -0.55 8.28 8.13 2dafA15 THR 104 HA 0.00 0.09 0.81 -0.75 4.39 4.53 2dafA15 THR 104 HB -0.00 0.06 -0.15 -0.04 4.32 4.18 2dafA15 THR 104 HG23 0.00 -0.00 0.00 -0.04 1.22 1.18 2dafA15 ASP 105 H 0.00 0.09 0.10 -0.55 8.40 8.04 2dafA15 ASP 105 HA 0.00 -0.03 0.33 -0.75 4.63 4.18 2dafA15 ASP 105 HB2 0.00 -0.02 0.15 -0.04 2.71 2.80 2dafA15 ASP 105 HB3 0.00 0.11 -0.01 -0.04 2.70 2.76 2dafA15 VAL 106 H 0.00 0.01 0.17 -0.55 8.24 7.87 2dafA15 VAL 106 HA 0.00 0.01 0.42 -0.75 4.13 3.81 2dafA15 VAL 106 HB 0.00 0.03 -0.02 -0.04 2.12 2.10 2dafA15 VAL 106 HG13 0.00 -0.00 0.10 -0.04 0.97 1.03 2dafA15 VAL 106 HG23 0.00 -0.03 0.04 -0.04 0.95 0.92 2dafA15 SER 107 H 0.00 0.15 0.25 -0.55 8.46 8.31 2dafA15 SER 107 HA 0.00 0.13 0.85 -0.75 4.49 4.72 2dafA15 SER 107 HB2 0.00 0.20 -0.12 -0.04 3.95 3.99 2dafA15 SER 107 HB3 0.00 -0.06 0.02 -0.04 3.93 3.85 2dafA15 GLN 108 H 0.00 0.20 0.18 -0.55 8.47 8.31 2dafA15 GLN 108 HA 0.00 0.18 0.96 -0.75 4.36 4.75 2dafA15 GLN 108 HB2 0.00 -0.03 -0.08 -0.04 2.15 2.00 2dafA15 GLN 108 HB3 0.00 0.03 -0.03 -0.04 2.02 1.98 2dafA15 GLN 108 HG2 0.00 -0.00 0.02 -0.04 2.40 2.38 2dafA15 GLN 108 HG3 0.00 -0.00 0.17 -0.04 2.39 2.52 2dafA15 GLN 108 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 2dafA15 GLN 108 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2dafA15 ILE 109 H 0.00 0.14 0.19 -0.55 8.25 8.03 2dafA15 ILE 109 HA 0.00 0.23 0.94 -0.75 4.18 4.60 2dafA15 ILE 109 HB 0.00 -0.01 0.07 -0.04 1.89 1.91 2dafA15 ILE 109 HG12 0.00 -0.00 0.05 -0.04 1.49 1.50 2dafA15 ILE 109 HG13 0.00 0.00 -0.08 -0.04 1.21 1.09 2dafA15 ILE 109 HG23 0.00 0.03 -0.16 -0.04 0.93 0.76 2dafA15 ILE 109 HD13 0.00 0.00 -0.05 -0.04 0.88 0.79 2dafA15 ILE 110 H 0.00 0.25 0.16 -0.55 8.25 8.11 2dafA15 ILE 110 HA 0.00 0.03 0.48 -0.75 4.18 3.93 2dafA15 ILE 110 HB 0.00 0.15 -0.23 -0.04 1.89 1.76 2dafA15 ILE 110 HG12 0.00 -0.02 -0.02 -0.04 1.49 1.40 2dafA15 ILE 110 HG13 0.00 0.13 0.04 -0.04 1.21 1.34 2dafA15 ILE 110 HG23 0.00 -0.00 -0.15 -0.04 0.93 0.74 2dafA15 ILE 110 HD13 0.00 0.01 0.12 -0.04 0.88 0.97 2dafA15 THR 111 H 0.00 0.13 0.15 -0.55 8.28 8.01 2dafA15 THR 111 HA 0.00 0.15 0.83 -0.75 4.39 4.61 2dafA15 THR 111 HB 0.00 -0.00 0.01 -0.04 4.32 4.29 2dafA15 THR 111 HG23 0.00 0.03 0.01 -0.04 1.22 1.22 2dafA15 VAL 112 H 0.00 0.15 0.19 -0.55 8.24 8.02 2dafA15 VAL 112 HA 0.00 0.12 0.85 -0.75 4.13 4.35 2dafA15 VAL 112 HB 0.00 -0.00 0.04 -0.04 2.12 2.11 2dafA15 VAL 112 HG13 0.00 -0.01 0.09 -0.04 0.97 1.01 2dafA15 VAL 112 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 2dafA15 SER 113 H 0.00 0.09 0.14 -0.55 8.46 8.15 2dafA15 SER 113 HA 0.00 0.13 0.60 -0.75 4.49 4.47 2dafA15 SER 113 HB2 0.00 -0.00 0.15 -0.04 3.95 4.06 2dafA15 SER 113 HB3 0.00 0.00 0.07 -0.04 3.93 3.96 2dafA15 GLY 114 H 0.00 0.14 0.18 -0.55 8.43 8.20 2dafA15 GLY 114 HA2 -0.00 0.21 0.97 -0.51 4.01 4.68 2dafA15 GLY 114 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 2dafA15 PRO 115 HA -0.00 0.07 0.40 -0.51 4.44 4.40 2dafA15 PRO 115 HB2 -0.00 0.04 0.14 -0.04 2.28 2.42 2dafA15 PRO 115 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 2dafA15 PRO 115 HG2 -0.00 0.03 -0.02 -0.04 2.03 1.99 2dafA15 PRO 115 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 2dafA15 PRO 115 HD2 -0.00 0.09 0.21 -0.04 3.68 3.93 2dafA15 PRO 115 HD3 -0.00 0.17 0.18 -0.04 3.65 3.96 2dafA15 SER 116 H -0.00 0.21 0.21 -0.55 8.46 8.34 2dafA15 SER 116 HA -0.00 0.13 0.55 -0.75 4.49 4.42 2dafA15 SER 116 HB2 0.00 0.15 -0.22 -0.04 3.95 3.84 2dafA15 SER 116 HB3 -0.00 -0.03 -0.08 -0.04 3.93 3.79 2dafA15 SER 117 H -0.00 0.26 0.18 -0.55 8.46 8.35 2dafA15 SER 117 HA -0.00 0.16 0.84 -0.75 4.49 4.74 2dafA15 SER 117 HB2 -0.00 0.05 -0.16 -0.04 3.95 3.80 2dafA15 SER 117 HB3 -0.00 0.02 -0.00 -0.04 3.93 3.90 2dafA15 GLY 118 H -0.00 0.15 0.06 -0.55 8.43 8.09 2dafA15 GLY 118 HA2 -0.00 0.18 0.44 -0.51 4.01 4.12 2dafA15 GLY 118 HA3 -0.00 0.08 0.15 -0.51 4.01 3.73