============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 11 1.000 13.525 2.131 -2.001 -99.200 -91.000 HIS 15 0.900 10.523 9.481 1.222 -99.200 -91.000 PHE 21 1.000 -1.784 5.874 2.408 -99.200 -91.000 TYR 54 0.840 -3.581 -4.507 6.035 -99.200 -91.000 TYR 56 0.840 -11.047 2.878 13.197 -99.200 -91.000 PHE 63 1.000 -9.667 -0.828 18.888 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daeA8 GLY 1 HA2 0.01 -0.03 0.18 -0.51 4.01 3.66 2daeA8 GLY 1 HA3 0.00 -0.03 0.17 -0.51 4.01 3.65 2daeA8 SER 2 H 0.01 0.09 0.10 -0.55 8.46 8.10 2daeA8 SER 2 HA -0.01 0.22 0.92 -0.75 4.49 4.86 2daeA8 SER 2 HB2 0.00 -0.05 0.08 -0.04 3.95 3.94 2daeA8 SER 2 HB3 -0.02 -0.05 0.06 -0.04 3.93 3.88 2daeA8 SER 3 H -0.02 0.09 0.09 -0.55 8.46 8.07 2daeA8 SER 3 HA -0.02 -0.05 0.32 -0.75 4.49 3.98 2daeA8 SER 3 HB2 -0.03 -0.09 -0.01 -0.04 3.95 3.77 2daeA8 SER 3 HB3 -0.01 0.07 0.06 -0.04 3.93 4.01 2daeA8 GLY 4 H -0.01 0.01 -0.08 -0.55 8.43 7.80 2daeA8 GLY 4 HA2 -0.00 0.21 0.51 -0.51 4.01 4.22 2daeA8 GLY 4 HA3 -0.00 -0.03 0.28 -0.51 4.01 3.74 2daeA8 SER 5 H -0.01 0.11 0.04 -0.55 8.46 8.05 2daeA8 SER 5 HA -0.00 0.26 0.94 -0.75 4.49 4.94 2daeA8 SER 5 HB2 -0.00 -0.04 0.13 -0.04 3.95 3.99 2daeA8 SER 5 HB3 -0.00 0.00 0.14 -0.04 3.93 4.03 2daeA8 SER 6 H -0.00 0.42 -0.08 -0.55 8.46 8.25 2daeA8 SER 6 HA -0.01 0.05 0.40 -0.75 4.49 4.18 2daeA8 SER 6 HB2 -0.01 0.01 -0.08 -0.04 3.95 3.83 2daeA8 SER 6 HB3 -0.01 0.19 -0.06 -0.04 3.93 4.00 2daeA8 GLY 7 H -0.01 0.16 0.04 -0.55 8.43 8.08 2daeA8 GLY 7 HA2 -0.00 0.16 0.53 -0.51 4.01 4.19 2daeA8 GLY 7 HA3 -0.00 0.03 0.36 -0.51 4.01 3.89 2daeA8 GLN 8 H -0.00 0.55 0.13 -0.55 8.47 8.60 2daeA8 GLN 8 HA -0.01 0.12 0.71 -0.75 4.36 4.42 2daeA8 GLN 8 HB2 -0.02 -0.05 -0.38 -0.04 2.15 1.66 2daeA8 GLN 8 HB3 -0.04 0.06 -0.12 -0.04 2.02 1.88 2daeA8 GLN 8 HG2 -0.03 -0.16 0.11 -0.04 2.40 2.28 2daeA8 GLN 8 HG3 -0.02 0.05 0.05 -0.04 2.39 2.43 2daeA8 GLN 8 HE21 -0.03 0.02 -0.07 -0.04 6.97 6.84 2daeA8 GLN 8 HE22 -0.05 -0.01 -0.03 -0.04 7.69 7.55 2daeA8 ILE 9 H 0.00 0.10 0.08 -0.55 8.25 7.89 2daeA8 ILE 9 HA 0.05 0.02 0.30 -0.75 4.18 3.79 2daeA8 ILE 9 HB 0.05 0.01 0.09 -0.04 1.89 2.00 2daeA8 ILE 9 HG12 0.04 0.03 0.03 -0.04 1.49 1.54 2daeA8 ILE 9 HG13 0.07 0.03 -0.00 -0.04 1.21 1.27 2daeA8 ILE 9 HG23 0.25 -0.02 -0.21 -0.04 0.93 0.90 2daeA8 ILE 9 HD13 0.06 -0.01 -0.01 -0.04 0.88 0.88 2daeA8 ASP 10 H 0.08 0.13 0.10 -0.55 8.40 8.16 2daeA8 ASP 10 HA 0.06 0.27 1.00 -0.75 4.63 5.20 2daeA8 ASP 10 HB2 0.04 0.27 0.06 -0.04 2.71 3.03 2daeA8 ASP 10 HB3 0.06 -0.06 0.17 -0.04 2.70 2.83 2daeA8 PHE 11 H 0.22 0.32 0.06 -0.55 8.34 8.38 2daeA8 PHE 11 HA 0.03 0.08 0.42 -0.75 4.62 4.40 2daeA8 PHE 11 HB2 -0.01 0.02 0.15 -0.04 3.15 3.28 2daeA8 PHE 11 HB3 -0.01 0.07 -0.04 -0.04 3.06 3.03 2daeA8 PHE 11 HD2 -0.01 -0.05 -0.11 -0.04 7.28 7.08 2daeA8 PHE 11 HE2 -0.00 0.02 -0.04 -0.04 7.38 7.31 2daeA8 PHE 11 HZ 0.00 0.03 -0.02 -0.04 7.32 7.29 2daeA8 GLN 12 H 0.15 0.16 -0.05 -0.55 8.47 8.18 2daeA8 GLN 12 HA 0.10 0.09 0.35 -0.75 4.36 4.15 2daeA8 GLN 12 HB2 0.06 0.00 0.10 -0.04 2.15 2.28 2daeA8 GLN 12 HB3 0.06 0.06 0.00 -0.04 2.02 2.09 2daeA8 GLN 12 HG2 0.06 -0.01 -0.01 -0.04 2.40 2.40 2daeA8 GLN 12 HG3 0.04 0.02 0.05 -0.04 2.39 2.46 2daeA8 GLN 12 HE21 0.03 -0.02 -0.00 -0.04 6.97 6.94 2daeA8 GLN 12 HE22 0.02 0.05 0.00 -0.04 7.69 7.73 2daeA8 VAL 13 H 0.09 0.06 -0.50 -0.55 8.24 7.34 2daeA8 VAL 13 HA 0.06 0.10 0.48 -0.75 4.13 4.01 2daeA8 VAL 13 HB 0.06 0.06 -0.00 -0.04 2.12 2.19 2daeA8 VAL 13 HG13 0.04 -0.03 -0.37 -0.04 0.97 0.56 2daeA8 VAL 13 HG23 0.04 0.01 -0.07 -0.04 0.95 0.88 2daeA8 LEU 14 H 0.10 0.39 -0.11 -0.55 8.37 8.21 2daeA8 LEU 14 HA 0.04 0.06 0.46 -0.75 4.35 4.15 2daeA8 LEU 14 HB2 0.04 -0.05 0.06 -0.04 1.64 1.65 2daeA8 LEU 14 HB3 0.07 0.01 0.26 -0.04 1.64 1.93 2daeA8 LEU 14 HG -0.04 0.05 -0.37 -0.04 1.64 1.24 2daeA8 LEU 14 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.81 2daeA8 LEU 14 HD23 -0.30 -0.02 -0.02 -0.04 0.89 0.51 2daeA8 HIS 15 H 0.12 1.07 0.13 -0.55 8.41 9.18 2daeA8 HIS 15 HA -0.05 0.01 0.35 -0.75 4.63 4.18 2daeA8 HIS 15 HB2 -0.02 0.04 0.08 -0.04 3.26 3.32 2daeA8 HIS 15 HB3 0.00 0.06 0.07 -0.04 3.20 3.28 2daeA8 HIS 15 HD2 -0.00 0.02 -0.09 -0.04 6.97 6.85 2daeA8 HIS 15 HE1 -0.04 0.02 -0.03 -0.04 7.75 7.65 2daeA8 ASP 16 H 0.10 0.39 -0.31 -0.55 8.40 8.02 2daeA8 ASP 16 HA -0.01 0.01 0.30 -0.75 4.63 4.17 2daeA8 ASP 16 HB2 0.05 0.14 0.16 -0.04 2.71 3.01 2daeA8 ASP 16 HB3 0.04 0.12 0.02 -0.04 2.70 2.83 2daeA8 LEU 17 H 0.03 0.41 -0.55 -0.55 8.37 7.71 2daeA8 LEU 17 HA 0.12 0.02 0.69 -0.75 4.35 4.42 2daeA8 LEU 17 HB2 0.06 0.12 0.22 -0.04 1.64 2.01 2daeA8 LEU 17 HB3 0.19 -0.09 0.06 -0.04 1.64 1.76 2daeA8 LEU 17 HG 0.06 0.07 0.09 -0.04 1.64 1.82 2daeA8 LEU 17 HD13 0.02 -0.00 0.07 -0.04 0.93 0.98 2daeA8 LEU 17 HD23 0.16 -0.06 0.08 -0.04 0.89 1.04 2daeA8 ARG 18 H -0.02 0.69 0.17 -0.55 8.46 8.74 2daeA8 ARG 18 HA -0.00 0.11 0.14 -0.75 4.34 3.84 2daeA8 ARG 18 HB2 -0.23 0.09 0.15 -0.04 1.90 1.87 2daeA8 ARG 18 HB3 -0.11 -0.02 -0.01 -0.04 1.80 1.62 2daeA8 ARG 18 HG2 -0.03 0.06 -0.29 -0.04 1.67 1.38 2daeA8 ARG 18 HG3 -0.02 -0.10 -0.10 -0.04 1.67 1.41 2daeA8 ARG 18 HD2 -0.06 -0.12 -0.02 -0.04 3.22 2.98 2daeA8 ARG 18 HD3 -0.04 0.07 0.04 -0.04 3.22 3.25 2daeA8 GLN 19 H -0.15 0.40 -0.60 -0.55 8.47 7.59 2daeA8 GLN 19 HA -0.15 0.04 0.42 -0.75 4.36 3.92 2daeA8 GLN 19 HB2 -0.13 -0.06 0.03 -0.04 2.15 1.96 2daeA8 GLN 19 HB3 -0.19 -0.00 0.01 -0.04 2.02 1.79 2daeA8 GLN 19 HG2 -0.10 0.10 0.05 -0.04 2.40 2.40 2daeA8 GLN 19 HG3 -0.11 -0.07 -0.25 -0.04 2.39 1.92 2daeA8 GLN 19 HE21 -0.06 -0.02 -0.03 -0.04 6.97 6.82 2daeA8 GLN 19 HE22 -0.04 -0.06 0.01 -0.04 7.69 7.55 2daeA8 LYS 20 H -0.12 0.25 -0.17 -0.55 8.42 7.83 2daeA8 LYS 20 HA -0.32 0.07 0.65 -0.75 4.32 3.96 2daeA8 LYS 20 HB2 -0.25 0.03 0.23 -0.04 1.87 1.84 2daeA8 LYS 20 HB3 -0.99 -0.06 0.04 -0.04 1.79 0.74 2daeA8 LYS 20 HG2 -0.22 -0.01 0.03 -0.04 1.46 1.22 2daeA8 LYS 20 HG3 -0.14 0.05 0.03 -0.04 1.46 1.36 2daeA8 LYS 20 HD2 -0.01 0.00 0.04 -0.04 1.69 1.68 2daeA8 LYS 20 HD3 -0.11 -0.04 0.02 -0.04 1.68 1.50 2daeA8 LYS 20 HE2 -0.06 0.03 0.00 -0.04 2.99 2.92 2daeA8 LYS 20 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 2daeA8 PHE 21 H 0.01 0.98 -0.01 -0.55 8.34 8.77 2daeA8 PHE 21 HA -0.06 0.15 0.89 -0.75 4.62 4.84 2daeA8 PHE 21 HB2 -0.07 -0.02 0.07 -0.04 3.15 3.09 2daeA8 PHE 21 HB3 -0.08 -0.10 0.08 -0.04 3.06 2.91 2daeA8 PHE 21 HD2 -0.06 0.03 -0.02 -0.04 7.28 7.19 2daeA8 PHE 21 HE2 -0.04 -0.02 -0.15 -0.04 7.38 7.14 2daeA8 PHE 21 HZ -0.03 0.03 -0.12 -0.04 7.32 7.16 2daeA8 PRO 22 HA -0.03 0.06 0.62 -0.51 4.44 4.58 2daeA8 PRO 22 HB2 -0.04 -0.07 -0.02 -0.04 2.28 2.11 2daeA8 PRO 22 HB3 -0.06 0.08 0.12 -0.04 2.02 2.12 2daeA8 PRO 22 HG2 -0.06 -0.08 0.04 -0.04 2.03 1.90 2daeA8 PRO 22 HG3 -0.08 0.13 0.03 -0.04 2.03 2.07 2daeA8 PRO 22 HD2 -0.07 -0.01 0.03 -0.04 3.68 3.58 2daeA8 PRO 22 HD3 -0.12 0.18 -0.91 -0.04 3.65 2.75 2daeA8 GLU 23 H -0.01 0.12 -0.04 -0.55 8.60 8.12 2daeA8 GLU 23 HA -0.02 0.08 0.44 -0.75 4.29 4.04 2daeA8 GLU 23 HB2 -0.02 0.00 0.00 -0.04 2.09 2.03 2daeA8 GLU 23 HB3 -0.03 0.01 0.07 -0.04 1.99 2.00 2daeA8 GLU 23 HG2 0.00 -0.10 0.07 -0.04 2.34 2.27 2daeA8 GLU 23 HG3 -0.01 0.02 -0.15 -0.04 2.34 2.16 2daeA8 VAL 24 H 0.03 -0.04 -0.31 -0.55 8.24 7.37 2daeA8 VAL 24 HA -0.06 0.05 0.28 -0.75 4.13 3.65 2daeA8 VAL 24 HB 0.03 0.16 -0.05 -0.04 2.12 2.22 2daeA8 VAL 24 HG13 -0.21 -0.01 -0.16 -0.04 0.97 0.55 2daeA8 VAL 24 HG23 0.03 -0.00 0.02 -0.04 0.95 0.96 2daeA8 PRO 25 HA -0.03 0.16 0.61 -0.51 4.44 4.67 2daeA8 PRO 25 HB2 -0.01 -0.17 0.06 -0.04 2.28 2.12 2daeA8 PRO 25 HB3 -0.00 0.12 0.12 -0.04 2.02 2.22 2daeA8 PRO 25 HG2 -0.07 -0.04 0.12 -0.04 2.03 1.99 2daeA8 PRO 25 HG3 0.02 0.12 0.09 -0.04 2.03 2.22 2daeA8 PRO 25 HD2 -0.22 0.05 0.15 -0.04 3.68 3.61 2daeA8 PRO 25 HD3 -0.08 0.20 0.17 -0.04 3.65 3.90 2daeA8 GLU 26 H -0.03 0.32 0.22 -0.55 8.60 8.56 2daeA8 GLU 26 HA -0.04 0.09 0.32 -0.75 4.29 3.90 2daeA8 GLU 26 HB2 -0.04 0.16 0.17 -0.04 2.09 2.35 2daeA8 GLU 26 HB3 -0.02 -0.04 0.10 -0.04 1.99 1.99 2daeA8 GLU 26 HG2 -0.03 -0.15 -0.01 -0.04 2.34 2.12 2daeA8 GLU 26 HG3 -0.06 0.08 0.02 -0.04 2.34 2.34 2daeA8 VAL 27 H -0.01 0.15 -0.14 -0.55 8.24 7.69 2daeA8 VAL 27 HA 0.00 0.01 0.31 -0.75 4.13 3.71 2daeA8 VAL 27 HB 0.01 0.02 0.08 -0.04 2.12 2.19 2daeA8 VAL 27 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.86 2daeA8 VAL 27 HG23 0.02 0.01 -0.11 -0.04 0.95 0.83 2daeA8 VAL 28 H -0.03 0.26 -0.48 -0.55 8.24 7.44 2daeA8 VAL 28 HA -0.00 0.04 0.45 -0.75 4.13 3.86 2daeA8 VAL 28 HB -0.15 0.23 0.15 -0.04 2.12 2.30 2daeA8 VAL 28 HG13 -0.30 -0.01 -0.13 -0.04 0.97 0.48 2daeA8 VAL 28 HG23 0.08 -0.02 0.01 -0.04 0.95 0.98 2daeA8 VAL 29 H -0.09 0.44 0.01 -0.55 8.24 8.05 2daeA8 VAL 29 HA -0.13 0.01 0.36 -0.75 4.13 3.61 2daeA8 VAL 29 HB -0.06 -0.02 0.17 -0.04 2.12 2.17 2daeA8 VAL 29 HG13 -0.06 -0.03 -0.08 -0.04 0.97 0.75 2daeA8 VAL 29 HG23 -0.14 0.01 -0.18 -0.04 0.95 0.60 2daeA8 SER 30 H -0.03 0.89 -0.01 -0.55 8.46 8.77 2daeA8 SER 30 HA 0.01 -0.08 0.32 -0.75 4.49 3.99 2daeA8 SER 30 HB2 0.03 -0.06 0.01 -0.04 3.95 3.88 2daeA8 SER 30 HB3 0.01 0.16 0.05 -0.04 3.93 4.10 2daeA8 ARG 31 H -0.00 0.52 -0.14 -0.55 8.46 8.29 2daeA8 ARG 31 HA 0.00 -0.06 0.29 -0.75 4.34 3.82 2daeA8 ARG 31 HB2 0.01 0.13 0.18 -0.04 1.90 2.17 2daeA8 ARG 31 HB3 0.00 0.12 0.01 -0.04 1.80 1.89 2daeA8 ARG 31 HG2 0.01 -0.02 0.01 -0.04 1.67 1.63 2daeA8 ARG 31 HG3 0.01 -0.05 0.05 -0.04 1.67 1.64 2daeA8 ARG 31 HD2 0.02 0.03 0.00 -0.04 3.22 3.23 2daeA8 ARG 31 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 2daeA8 CYS 32 H -0.03 0.46 -0.58 -0.55 8.50 7.80 2daeA8 CYS 32 HA -0.02 0.02 0.44 -0.75 4.58 4.27 2daeA8 CYS 32 HB2 -0.08 0.06 0.14 -0.04 2.97 3.05 2daeA8 CYS 32 HB3 -0.07 0.03 0.18 -0.04 2.97 3.06 2daeA8 MET 33 H -0.02 0.56 0.16 -0.55 8.47 8.62 2daeA8 MET 33 HA -0.01 -0.04 0.40 -0.75 4.52 4.12 2daeA8 MET 33 HB2 0.01 0.11 0.24 -0.04 2.15 2.47 2daeA8 MET 33 HB3 0.02 -0.11 0.03 -0.04 2.03 1.92 2daeA8 MET 33 HG2 -0.02 0.03 0.04 -0.04 2.63 2.64 2daeA8 MET 33 HG3 0.00 -0.03 -0.05 -0.04 2.56 2.45 2daeA8 MET 33 HE3 0.05 -0.03 0.02 -0.04 2.10 2.10 2daeA8 LEU 34 H 0.01 0.65 -0.04 -0.55 8.37 8.44 2daeA8 LEU 34 HA 0.01 -0.04 0.24 -0.75 4.35 3.81 2daeA8 LEU 34 HB2 0.01 0.09 -0.04 -0.04 1.64 1.66 2daeA8 LEU 34 HB3 0.01 0.04 -0.04 -0.04 1.64 1.60 2daeA8 LEU 34 HG 0.02 -0.08 -0.07 -0.04 1.64 1.47 2daeA8 LEU 34 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 2daeA8 LEU 34 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.76 2daeA8 GLN 35 H -0.00 0.26 -0.97 -0.55 8.47 7.21 2daeA8 GLN 35 HA 0.00 0.06 0.65 -0.75 4.36 4.31 2daeA8 GLN 35 HB2 -0.01 0.20 0.26 -0.04 2.15 2.56 2daeA8 GLN 35 HB3 -0.00 -0.09 0.02 -0.04 2.02 1.91 2daeA8 GLN 35 HG2 0.00 -0.06 0.04 -0.04 2.40 2.33 2daeA8 GLN 35 HG3 0.00 0.13 0.04 -0.04 2.39 2.52 2daeA8 GLN 35 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 2daeA8 GLN 35 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 2daeA8 ASN 36 H -0.00 0.40 0.09 -0.55 8.53 8.47 2daeA8 ASN 36 HA -0.00 0.17 0.76 -0.75 4.76 4.94 2daeA8 ASN 36 HB2 -0.01 -0.09 0.05 -0.04 2.88 2.79 2daeA8 ASN 36 HB3 -0.00 -0.13 0.05 -0.04 2.79 2.67 2daeA8 ASN 36 HD21 -0.02 -0.05 -0.20 -0.04 7.03 6.71 2daeA8 ASN 36 HD22 -0.02 -0.02 -0.06 -0.04 7.74 7.60 2daeA8 ASN 37 H 0.00 0.23 -0.75 -0.55 8.53 7.46 2daeA8 ASN 37 HA 0.01 0.01 0.18 -0.75 4.76 4.20 2daeA8 ASN 37 HB2 0.00 0.07 -0.19 -0.04 2.88 2.72 2daeA8 ASN 37 HB3 0.00 -0.03 0.13 -0.04 2.79 2.85 2daeA8 ASN 37 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.93 2daeA8 ASN 37 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 2daeA8 ASN 38 H 0.01 0.61 -0.51 -0.55 8.53 8.09 2daeA8 ASN 38 HA 0.02 -0.18 0.26 -0.75 4.76 4.10 2daeA8 ASN 38 HB2 0.02 0.17 0.21 -0.04 2.88 3.24 2daeA8 ASN 38 HB3 0.03 -0.18 0.04 -0.04 2.79 2.64 2daeA8 ASN 38 HD21 0.03 -0.12 -0.17 -0.04 7.03 6.73 2daeA8 ASN 38 HD22 0.02 -0.01 -0.40 -0.04 7.74 7.31 2daeA8 ASN 39 H 0.01 0.07 0.08 -0.55 8.53 8.13 2daeA8 ASN 39 HA 0.01 0.30 0.97 -0.75 4.76 5.29 2daeA8 ASN 39 HB2 0.00 0.19 -0.07 -0.04 2.88 2.96 2daeA8 ASN 39 HB3 0.01 -0.34 -0.18 -0.04 2.79 2.24 2daeA8 ASN 39 HD21 0.01 0.53 -0.14 -0.04 7.03 7.39 2daeA8 ASN 39 HD22 0.01 -0.05 -0.04 -0.04 7.74 7.62 2daeA8 LEU 40 H 0.02 0.13 0.14 -0.55 8.37 8.11 2daeA8 LEU 40 HA 0.03 0.29 0.79 -0.75 4.35 4.71 2daeA8 LEU 40 HB2 0.03 0.05 0.14 -0.04 1.64 1.82 2daeA8 LEU 40 HB3 0.03 -0.09 0.20 -0.04 1.64 1.73 2daeA8 LEU 40 HG 0.04 0.12 0.08 -0.04 1.64 1.84 2daeA8 LEU 40 HD13 0.03 0.02 0.02 -0.04 0.93 0.96 2daeA8 LEU 40 HD23 0.03 0.00 -0.09 -0.04 0.89 0.80 2daeA8 ASP 41 H 0.02 0.16 0.17 -0.55 8.40 8.21 2daeA8 ASP 41 HA 0.04 0.15 0.47 -0.75 4.63 4.54 2daeA8 ASP 41 HB2 0.02 -0.03 0.20 -0.04 2.71 2.86 2daeA8 ASP 41 HB3 0.02 0.08 -0.03 -0.04 2.70 2.73 2daeA8 ALA 42 H 0.01 0.11 -0.01 -0.55 8.40 7.96 2daeA8 ALA 42 HA 0.01 0.09 0.27 -0.75 4.34 3.95 2daeA8 ALA 42 HB3 0.00 0.04 0.01 -0.04 1.41 1.42 2daeA8 CYS 43 H 0.00 -0.03 -1.20 -0.55 8.50 6.72 2daeA8 CYS 43 HA -0.05 0.11 0.49 -0.75 4.58 4.37 2daeA8 CYS 43 HB2 -0.01 0.10 -0.10 -0.04 2.97 2.92 2daeA8 CYS 43 HB3 -0.02 0.10 0.06 -0.04 2.97 3.07 2daeA8 CYS 44 H 0.03 0.66 0.18 -0.55 8.50 8.83 2daeA8 CYS 44 HA 0.10 -0.01 0.35 -0.75 4.58 4.27 2daeA8 CYS 44 HB2 0.22 0.04 0.14 -0.04 2.97 3.33 2daeA8 CYS 44 HB3 0.10 -0.07 0.26 -0.04 2.97 3.22 2daeA8 ALA 45 H 0.04 0.73 -0.10 -0.55 8.40 8.53 2daeA8 ALA 45 HA 0.05 -0.01 0.29 -0.75 4.34 3.92 2daeA8 ALA 45 HB3 0.02 0.03 -0.07 -0.04 1.41 1.35 2daeA8 VAL 46 H -0.04 0.36 -0.48 -0.55 8.24 7.53 2daeA8 VAL 46 HA -0.03 0.01 0.59 -0.75 4.13 3.94 2daeA8 VAL 46 HB -0.08 0.15 0.29 -0.04 2.12 2.43 2daeA8 VAL 46 HG13 -0.07 -0.04 -0.06 -0.04 0.97 0.77 2daeA8 VAL 46 HG23 -0.02 -0.01 0.05 -0.04 0.95 0.93 2daeA8 LEU 47 H -0.25 0.94 0.18 -0.55 8.37 8.70 2daeA8 LEU 47 HA -0.44 -0.07 0.32 -0.75 4.35 3.40 2daeA8 LEU 47 HB2 -1.23 0.05 0.07 -0.04 1.64 0.49 2daeA8 LEU 47 HB3 -2.59 -0.02 0.01 -0.04 1.64 -1.01 2daeA8 LEU 47 HG -0.37 0.04 -0.07 -0.04 1.64 1.20 2daeA8 LEU 47 HD13 -0.31 -0.02 -0.11 -0.04 0.93 0.45 2daeA8 LEU 47 HD23 -0.40 -0.02 -0.02 -0.04 0.89 0.41 2daeA8 SER 48 H -0.05 0.58 -0.84 -0.55 8.46 7.61 2daeA8 SER 48 HA 0.27 0.02 0.49 -0.75 4.49 4.51 2daeA8 SER 48 HB2 0.20 -0.08 0.01 -0.04 3.95 4.04 2daeA8 SER 48 HB3 0.09 0.25 0.09 -0.04 3.93 4.32 2daeA8 GLN 49 H 0.00 0.40 0.17 -0.55 8.47 8.50 2daeA8 GLN 49 HA 0.04 0.04 0.52 -0.75 4.36 4.21 2daeA8 GLN 49 HB2 0.03 -0.05 0.10 -0.04 2.15 2.19 2daeA8 GLN 49 HB3 0.02 0.07 0.20 -0.04 2.02 2.26 2daeA8 GLN 49 HG2 -0.01 0.10 0.25 -0.04 2.40 2.69 2daeA8 GLN 49 HG3 0.02 -0.03 -0.33 -0.04 2.39 2.01 2daeA8 GLN 49 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.90 2daeA8 GLN 49 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2daeA8 GLU 50 H -0.05 1.05 -0.00 -0.55 8.60 9.04 2daeA8 GLU 50 HA 0.07 0.05 0.38 -0.75 4.29 4.03 2daeA8 GLU 50 HB2 -0.16 0.02 -0.12 -0.04 2.09 1.79 2daeA8 GLU 50 HB3 -0.20 -0.02 -0.12 -0.04 1.99 1.62 2daeA8 GLU 50 HG2 0.00 -0.01 -0.06 -0.04 2.34 2.23 2daeA8 GLU 50 HG3 -0.06 -0.02 -0.12 -0.04 2.34 2.09 2daeA8 SER 51 H -0.08 0.58 -0.21 -0.55 8.46 8.21 2daeA8 SER 51 HA -0.09 -0.02 0.34 -0.75 4.49 3.97 2daeA8 SER 51 HB2 0.06 0.03 0.18 -0.04 3.95 4.18 2daeA8 SER 51 HB3 0.07 0.19 0.25 -0.04 3.93 4.40 2daeA8 THR 52 H 0.05 0.44 -0.11 -0.55 8.28 8.11 2daeA8 THR 52 HA -0.00 -0.08 0.37 -0.75 4.39 3.92 2daeA8 THR 52 HB 0.07 0.16 0.06 -0.04 4.32 4.58 2daeA8 THR 52 HG23 0.15 -0.02 -0.04 -0.04 1.22 1.26 2daeA8 ARG 53 H 0.11 0.31 -0.96 -0.55 8.46 7.36 2daeA8 ARG 53 HA 0.08 -0.20 0.51 -0.75 4.34 3.98 2daeA8 ARG 53 HB2 0.14 0.09 0.30 -0.04 1.90 2.38 2daeA8 ARG 53 HB3 0.29 -0.01 0.06 -0.04 1.80 2.09 2daeA8 ARG 53 HG2 0.06 -0.05 0.08 -0.04 1.67 1.71 2daeA8 ARG 53 HG3 0.07 -0.04 0.03 -0.04 1.67 1.68 2daeA8 ARG 53 HD2 -0.05 0.03 -0.00 -0.04 3.22 3.15 2daeA8 ARG 53 HD3 0.02 -0.09 0.23 -0.04 3.22 3.34 2daeA8 TYR 54 H 0.33 0.63 0.11 -0.55 8.29 8.81 2daeA8 TYR 54 HA -0.00 0.09 0.67 -0.75 4.56 4.57 2daeA8 TYR 54 HB2 -0.03 0.09 0.15 -0.04 3.06 3.24 2daeA8 TYR 54 HB3 -0.02 -0.06 0.05 -0.04 2.98 2.91 2daeA8 TYR 54 HD2 -0.02 0.10 -0.01 -0.04 7.15 7.18 2daeA8 TYR 54 HE2 -0.02 -0.04 -0.04 -0.04 6.85 6.71 2daeA8 LEU 55 H 0.06 0.26 -0.25 -0.55 8.37 7.91 2daeA8 LEU 55 HA -0.05 0.14 0.63 -0.75 4.35 4.32 2daeA8 LEU 55 HB2 -0.19 -0.03 0.11 -0.04 1.64 1.49 2daeA8 LEU 55 HB3 -0.61 -0.04 0.13 -0.04 1.64 1.08 2daeA8 LEU 55 HG -0.08 0.02 -0.15 -0.04 1.64 1.39 2daeA8 LEU 55 HD13 -0.08 0.01 -0.22 -0.04 0.93 0.60 2daeA8 LEU 55 HD23 -0.26 -0.00 -0.04 -0.04 0.89 0.55 2daeA8 TYR 56 H -0.30 0.05 0.11 -0.55 8.29 7.61 2daeA8 TYR 56 HA 0.16 -0.00 0.33 -0.75 4.56 4.30 2daeA8 TYR 56 HB2 0.07 0.02 0.01 -0.04 3.06 3.11 2daeA8 TYR 56 HB3 0.08 0.13 0.02 -0.04 2.98 3.17 2daeA8 TYR 56 HD2 0.14 0.03 0.01 -0.04 7.15 7.29 2daeA8 TYR 56 HE2 0.03 0.01 0.01 -0.04 6.85 6.86 2daeA8 GLY 57 H 0.11 0.29 -0.52 -0.55 8.43 7.76 2daeA8 GLY 57 HA2 0.07 0.04 0.44 -0.51 4.01 4.05 2daeA8 GLY 57 HA3 0.06 0.04 0.25 -0.51 4.01 3.85 2daeA8 GLU 58 H 0.06 0.08 0.08 -0.55 8.60 8.28 2daeA8 GLU 58 HA 0.06 0.04 0.36 -0.75 4.29 4.00 2daeA8 GLU 58 HB2 0.05 -0.00 0.11 -0.04 2.09 2.20 2daeA8 GLU 58 HB3 0.03 -0.01 0.11 -0.04 1.99 2.08 2daeA8 GLU 58 HG2 0.05 0.01 0.01 -0.04 2.34 2.37 2daeA8 GLU 58 HG3 0.03 -0.03 -0.00 -0.04 2.34 2.30 2daeA8 GLY 59 H 0.04 0.23 0.13 -0.55 8.43 8.29 2daeA8 GLY 59 HA2 0.02 -0.08 0.36 -0.51 4.01 3.80 2daeA8 GLY 59 HA3 0.02 0.13 0.80 -0.51 4.01 4.45 2daeA8 ASP 60 H 0.03 0.31 -0.08 -0.55 8.40 8.11 2daeA8 ASP 60 HA 0.00 -0.07 0.38 -0.75 4.63 4.19 2daeA8 ASP 60 HB2 0.06 0.53 0.14 -0.04 2.71 3.40 2daeA8 ASP 60 HB3 0.01 -0.14 -0.04 -0.04 2.70 2.49 2daeA8 LEU 61 H -0.02 0.01 0.13 -0.55 8.37 7.95 2daeA8 LEU 61 HA -0.02 0.11 0.49 -0.75 4.35 4.17 2daeA8 LEU 61 HB2 -0.03 -0.00 0.26 -0.04 1.64 1.83 2daeA8 LEU 61 HB3 -0.04 -0.02 0.19 -0.04 1.64 1.73 2daeA8 LEU 61 HG -0.02 0.06 0.07 -0.04 1.64 1.72 2daeA8 LEU 61 HD13 -0.02 -0.01 0.07 -0.04 0.93 0.93 2daeA8 LEU 61 HD23 -0.02 -0.00 0.03 -0.04 0.89 0.86 2daeA8 ASN 62 H -0.06 0.13 0.18 -0.55 8.53 8.24 2daeA8 ASN 62 HA -0.24 0.28 0.95 -0.75 4.76 4.99 2daeA8 ASN 62 HB2 -0.08 -0.06 -0.01 -0.04 2.88 2.68 2daeA8 ASN 62 HB3 -0.07 0.03 -0.14 -0.04 2.79 2.57 2daeA8 ASN 62 HD21 -0.12 -0.03 -0.17 -0.04 7.03 6.67 2daeA8 ASN 62 HD22 -0.17 -0.01 -0.01 -0.04 7.74 7.51 2daeA8 PHE 63 H -0.10 0.17 0.11 -0.55 8.34 7.96 2daeA8 PHE 63 HA 0.02 0.11 0.72 -0.75 4.62 4.71 2daeA8 PHE 63 HB2 0.27 0.02 0.03 -0.04 3.15 3.43 2daeA8 PHE 63 HB3 0.19 -0.01 0.05 -0.04 3.06 3.25 2daeA8 PHE 63 HD2 0.12 0.06 -0.40 -0.04 7.28 7.01 2daeA8 PHE 63 HE2 0.04 0.04 -0.04 -0.04 7.38 7.39 2daeA8 PHE 63 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.27 2daeA8 SER 64 H -0.08 0.15 0.15 -0.55 8.46 8.13 2daeA8 SER 64 HA 0.08 0.02 0.36 -0.75 4.49 4.19 2daeA8 SER 64 HB2 0.04 0.00 0.07 -0.04 3.95 4.02 2daeA8 SER 64 HB3 -0.01 0.01 0.15 -0.04 3.93 4.04 2daeA8 ASP 65 H 0.11 0.30 0.36 -0.55 8.40 8.62 2daeA8 ASP 65 HA 0.09 0.01 0.41 -0.75 4.63 4.38 2daeA8 ASP 65 HB2 0.03 -0.04 0.08 -0.04 2.71 2.74 2daeA8 ASP 65 HB3 0.17 0.17 -0.33 -0.04 2.70 2.67 2daeA8 ASP 66 H 0.03 0.28 0.18 -0.55 8.40 8.35 2daeA8 ASP 66 HA 0.03 0.17 0.76 -0.75 4.63 4.84 2daeA8 ASP 66 HB2 0.02 -0.05 -0.15 -0.04 2.71 2.50 2daeA8 ASP 66 HB3 0.02 -0.01 -0.06 -0.04 2.70 2.60 2daeA8 SER 67 H 0.01 0.20 -0.02 -0.55 8.46 8.11 2daeA8 SER 67 HA 0.01 0.05 0.47 -0.75 4.49 4.26 2daeA8 SER 67 HB2 0.00 -0.04 -0.29 -0.04 3.95 3.58 2daeA8 SER 67 HB3 -0.00 0.01 0.17 -0.04 3.93 4.07 2daeA8 GLY 68 H 0.01 0.14 -0.03 -0.55 8.43 8.00 2daeA8 GLY 68 HA2 0.00 0.02 0.40 -0.51 4.01 3.92 2daeA8 GLY 68 HA3 0.00 0.13 0.53 -0.51 4.01 4.17 2daeA8 ILE 69 H 0.00 0.27 0.16 -0.55 8.25 8.14 2daeA8 ILE 69 HA 0.00 0.17 0.85 -0.75 4.18 4.45 2daeA8 ILE 69 HB 0.00 -0.03 0.05 -0.04 1.89 1.88 2daeA8 ILE 69 HG12 0.00 -0.21 -0.67 -0.04 1.49 0.57 2daeA8 ILE 69 HG13 0.00 -0.00 -0.08 -0.04 1.21 1.09 2daeA8 ILE 69 HG23 0.00 0.00 -0.06 -0.04 0.93 0.84 2daeA8 ILE 69 HD13 0.00 0.03 0.10 -0.04 0.88 0.97 2daeA8 SER 70 H 0.00 0.35 0.22 -0.55 8.46 8.48 2daeA8 SER 70 HA -0.00 0.10 0.50 -0.75 4.49 4.34 2daeA8 SER 70 HB2 -0.00 -0.04 -0.14 -0.04 3.95 3.73 2daeA8 SER 70 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 2daeA8 GLY 71 H -0.00 0.30 0.22 -0.55 8.43 8.41 2daeA8 GLY 71 HA2 -0.00 0.09 0.56 -0.51 4.01 4.15 2daeA8 GLY 71 HA3 -0.00 0.07 0.34 -0.51 4.01 3.91 2daeA8 PRO 72 HA -0.00 0.09 0.53 -0.51 4.44 4.54 2daeA8 PRO 72 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 2daeA8 PRO 72 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 2daeA8 PRO 72 HG2 -0.00 0.07 0.00 -0.04 2.03 2.06 2daeA8 PRO 72 HG3 -0.00 0.04 0.06 -0.04 2.03 2.08 2daeA8 PRO 72 HD2 -0.00 0.14 0.18 -0.04 3.68 3.96 2daeA8 PRO 72 HD3 -0.00 0.13 0.20 -0.04 3.65 3.93 2daeA8 SER 73 H -0.00 -0.07 0.16 -0.55 8.46 8.01 2daeA8 SER 73 HA -0.00 0.20 0.82 -0.75 4.49 4.76 2daeA8 SER 73 HB2 -0.00 0.10 0.04 -0.04 3.95 4.05 2daeA8 SER 73 HB3 -0.00 0.07 -0.07 -0.04 3.93 3.89 2daeA8 SER 74 H -0.00 -0.05 0.17 -0.55 8.46 8.03 2daeA8 SER 74 HA -0.00 -0.04 0.37 -0.75 4.49 4.07 2daeA8 SER 74 HB2 -0.00 -0.05 -0.41 -0.04 3.95 3.45 2daeA8 SER 74 HB3 -0.00 0.19 0.06 -0.04 3.93 4.14 2daeA8 GLY 75 H -0.00 0.03 0.07 -0.55 8.43 7.98 2daeA8 GLY 75 HA2 -0.00 0.14 0.29 -0.51 4.01 3.93 2daeA8 GLY 75 HA3 -0.00 0.03 0.20 -0.51 4.01 3.73