============================================================================= 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 13.410 1.619 -2.371 -99.200 -91.000 HIS 15 0.900 10.086 9.793 1.019 -99.200 -91.000 PHE 21 1.000 -1.839 5.809 2.320 -99.200 -91.000 TYR 54 0.840 -3.346 -4.506 5.746 -99.200 -91.000 TYR 56 0.840 -10.998 0.245 13.066 -99.200 -91.000 PHE 63 1.000 -25.771 5.440 -4.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daeA9 GLY 1 HA2 0.00 -0.10 0.19 -0.51 4.01 3.58 2daeA9 GLY 1 HA3 0.00 -0.01 0.13 -0.51 4.01 3.62 2daeA9 SER 2 H -0.00 0.02 0.07 -0.55 8.46 8.00 2daeA9 SER 2 HA -0.00 0.05 0.38 -0.75 4.49 4.16 2daeA9 SER 2 HB2 -0.00 0.04 -0.02 -0.04 3.95 3.93 2daeA9 SER 2 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 2daeA9 SER 3 H -0.00 0.13 0.19 -0.55 8.46 8.23 2daeA9 SER 3 HA -0.00 0.15 0.93 -0.75 4.49 4.81 2daeA9 SER 3 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 2daeA9 SER 3 HB3 -0.00 0.02 0.10 -0.04 3.93 4.01 2daeA9 GLY 4 H -0.00 0.11 -0.01 -0.55 8.43 7.98 2daeA9 GLY 4 HA2 -0.00 0.18 0.63 -0.51 4.01 4.31 2daeA9 GLY 4 HA3 -0.01 -0.08 0.29 -0.51 4.01 3.70 2daeA9 SER 5 H -0.01 0.00 0.07 -0.55 8.46 7.98 2daeA9 SER 5 HA -0.00 0.30 1.00 -0.75 4.49 5.03 2daeA9 SER 5 HB2 -0.00 0.04 -0.00 -0.04 3.95 3.94 2daeA9 SER 5 HB3 -0.01 -0.08 0.14 -0.04 3.93 3.94 2daeA9 SER 6 H -0.01 0.06 0.08 -0.55 8.46 8.05 2daeA9 SER 6 HA -0.00 0.32 0.93 -0.75 4.49 4.98 2daeA9 SER 6 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.94 2daeA9 SER 6 HB3 -0.00 0.05 -0.05 -0.04 3.93 3.88 2daeA9 GLY 7 H -0.00 0.23 -0.08 -0.55 8.43 8.02 2daeA9 GLY 7 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.82 2daeA9 GLY 7 HA3 -0.00 0.06 0.25 -0.51 4.01 3.81 2daeA9 GLN 8 H -0.01 0.08 0.29 -0.55 8.47 8.28 2daeA9 GLN 8 HA -0.01 0.07 0.51 -0.75 4.36 4.18 2daeA9 GLN 8 HB2 -0.03 -0.02 0.19 -0.04 2.15 2.25 2daeA9 GLN 8 HB3 -0.05 0.06 0.01 -0.04 2.02 2.00 2daeA9 GLN 8 HG2 -0.03 -0.04 0.06 -0.04 2.40 2.35 2daeA9 GLN 8 HG3 -0.02 0.03 0.02 -0.04 2.39 2.39 2daeA9 GLN 8 HE21 -0.01 0.02 0.01 -0.04 6.97 6.94 2daeA9 GLN 8 HE22 -0.02 -0.04 0.04 -0.04 7.69 7.63 2daeA9 ILE 9 H 0.01 0.08 0.12 -0.55 8.25 7.91 2daeA9 ILE 9 HA 0.05 0.05 0.26 -0.75 4.18 3.78 2daeA9 ILE 9 HB 0.07 -0.00 0.09 -0.04 1.89 2.01 2daeA9 ILE 9 HG12 0.04 0.06 0.05 -0.04 1.49 1.60 2daeA9 ILE 9 HG13 0.08 0.01 0.00 -0.04 1.21 1.26 2daeA9 ILE 9 HG23 0.27 -0.03 -0.22 -0.04 0.93 0.91 2daeA9 ILE 9 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.87 2daeA9 ASP 10 H 0.08 0.15 0.05 -0.55 8.40 8.14 2daeA9 ASP 10 HA 0.05 0.25 0.99 -0.75 4.63 5.17 2daeA9 ASP 10 HB2 0.03 0.23 0.01 -0.04 2.71 2.95 2daeA9 ASP 10 HB3 0.06 -0.01 0.14 -0.04 2.70 2.84 2daeA9 PHE 11 H 0.23 0.33 0.05 -0.55 8.34 8.39 2daeA9 PHE 11 HA 0.03 0.08 0.40 -0.75 4.62 4.38 2daeA9 PHE 11 HB2 0.02 0.01 0.17 -0.04 3.15 3.31 2daeA9 PHE 11 HB3 0.04 0.06 -0.02 -0.04 3.06 3.09 2daeA9 PHE 11 HD2 0.02 -0.05 -0.10 -0.04 7.28 7.11 2daeA9 PHE 11 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 2daeA9 PHE 11 HZ 0.01 0.03 -0.02 -0.04 7.32 7.30 2daeA9 GLN 12 H 0.17 0.17 -0.03 -0.55 8.47 8.24 2daeA9 GLN 12 HA 0.08 0.08 0.32 -0.75 4.36 4.08 2daeA9 GLN 12 HB2 0.05 0.02 0.10 -0.04 2.15 2.28 2daeA9 GLN 12 HB3 0.05 0.03 -0.03 -0.04 2.02 2.03 2daeA9 GLN 12 HG2 0.01 0.02 -0.06 -0.04 2.40 2.34 2daeA9 GLN 12 HG3 -0.00 0.01 0.05 -0.04 2.39 2.40 2daeA9 GLN 12 HE21 -0.02 -0.00 0.00 -0.04 6.97 6.91 2daeA9 GLN 12 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 2daeA9 VAL 13 H 0.09 0.05 -0.66 -0.55 8.24 7.17 2daeA9 VAL 13 HA 0.05 0.08 0.47 -0.75 4.13 3.98 2daeA9 VAL 13 HB 0.06 0.10 -0.02 -0.04 2.12 2.22 2daeA9 VAL 13 HG13 0.03 -0.01 -0.44 -0.04 0.97 0.50 2daeA9 VAL 13 HG23 0.03 -0.00 -0.09 -0.04 0.95 0.85 2daeA9 LEU 14 H 0.10 0.35 -0.03 -0.55 8.37 8.24 2daeA9 LEU 14 HA 0.02 0.06 0.47 -0.75 4.35 4.15 2daeA9 LEU 14 HB2 0.01 -0.04 0.04 -0.04 1.64 1.61 2daeA9 LEU 14 HB3 0.06 0.00 0.24 -0.04 1.64 1.90 2daeA9 LEU 14 HG -0.09 0.06 -0.29 -0.04 1.64 1.28 2daeA9 LEU 14 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.74 2daeA9 LEU 14 HD23 -0.34 -0.02 -0.03 -0.04 0.89 0.45 2daeA9 HIS 15 H 0.12 0.87 0.11 -0.55 8.41 8.96 2daeA9 HIS 15 HA -0.04 0.00 0.32 -0.75 4.63 4.16 2daeA9 HIS 15 HB2 -0.02 -0.04 0.03 -0.04 3.26 3.19 2daeA9 HIS 15 HB3 0.01 0.06 0.05 -0.04 3.20 3.28 2daeA9 HIS 15 HD2 -0.02 -0.02 -0.03 -0.04 6.97 6.85 2daeA9 HIS 15 HE1 -0.00 0.02 -0.06 -0.04 7.75 7.67 2daeA9 ASP 16 H 0.15 0.35 -0.39 -0.55 8.40 7.96 2daeA9 ASP 16 HA 0.15 -0.01 0.29 -0.75 4.63 4.31 2daeA9 ASP 16 HB2 0.07 0.12 0.15 -0.04 2.71 3.00 2daeA9 ASP 16 HB3 0.07 0.15 0.04 -0.04 2.70 2.92 2daeA9 LEU 17 H 0.08 0.40 -0.40 -0.55 8.37 7.90 2daeA9 LEU 17 HA 0.20 0.00 0.57 -0.75 4.35 4.36 2daeA9 LEU 17 HB2 0.03 0.10 0.24 -0.04 1.64 1.97 2daeA9 LEU 17 HB3 0.06 -0.08 0.02 -0.04 1.64 1.60 2daeA9 LEU 17 HG 0.06 0.09 0.13 -0.04 1.64 1.88 2daeA9 LEU 17 HD13 -0.03 0.01 0.07 -0.04 0.93 0.94 2daeA9 LEU 17 HD23 0.10 -0.04 0.07 -0.04 0.89 0.98 2daeA9 ARG 18 H 0.02 0.73 0.08 -0.55 8.46 8.74 2daeA9 ARG 18 HA 0.01 0.13 0.17 -0.75 4.34 3.90 2daeA9 ARG 18 HB2 -0.22 0.10 0.16 -0.04 1.90 1.90 2daeA9 ARG 18 HB3 -0.16 -0.01 -0.07 -0.04 1.80 1.52 2daeA9 ARG 18 HG2 -0.07 -0.01 -0.05 -0.04 1.67 1.50 2daeA9 ARG 18 HG3 -0.12 -0.13 -0.28 -0.04 1.67 1.09 2daeA9 ARG 18 HD2 -0.17 0.03 -0.02 -0.04 3.22 3.03 2daeA9 ARG 18 HD3 -0.10 0.04 0.01 -0.04 3.22 3.13 2daeA9 GLN 19 H -0.03 0.55 -0.29 -0.55 8.47 8.15 2daeA9 GLN 19 HA -0.06 -0.02 0.29 -0.75 4.36 3.81 2daeA9 GLN 19 HB2 0.04 0.15 0.05 -0.04 2.15 2.36 2daeA9 GLN 19 HB3 0.00 -0.03 -0.05 -0.04 2.02 1.91 2daeA9 GLN 19 HG2 -0.08 -0.02 -0.02 -0.04 2.40 2.24 2daeA9 GLN 19 HG3 0.13 -0.05 -0.03 -0.04 2.39 2.40 2daeA9 GLN 19 HE21 0.03 0.00 -0.02 -0.04 6.97 6.95 2daeA9 GLN 19 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.63 2daeA9 LYS 20 H 0.03 0.28 -0.22 -0.55 8.42 7.95 2daeA9 LYS 20 HA -0.19 -0.01 0.52 -0.75 4.32 3.88 2daeA9 LYS 20 HB2 0.09 0.07 0.22 -0.04 1.87 2.22 2daeA9 LYS 20 HB3 -0.52 -0.09 0.05 -0.04 1.79 1.19 2daeA9 LYS 20 HG2 -0.10 -0.05 0.05 -0.04 1.46 1.32 2daeA9 LYS 20 HG3 -0.02 0.01 0.05 -0.04 1.46 1.46 2daeA9 LYS 20 HD2 0.08 0.10 0.02 -0.04 1.69 1.86 2daeA9 LYS 20 HD3 0.08 -0.07 0.02 -0.04 1.68 1.66 2daeA9 LYS 20 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2daeA9 LYS 20 HE3 0.04 -0.07 -0.02 -0.04 2.99 2.91 2daeA9 PHE 21 H 0.17 0.80 -0.17 -0.55 8.34 8.59 2daeA9 PHE 21 HA -0.04 0.11 0.92 -0.75 4.62 4.86 2daeA9 PHE 21 HB2 -0.06 -0.03 0.00 -0.04 3.15 3.02 2daeA9 PHE 21 HB3 -0.07 -0.12 0.06 -0.04 3.06 2.89 2daeA9 PHE 21 HD2 -0.04 0.07 -0.04 -0.04 7.28 7.23 2daeA9 PHE 21 HE2 -0.02 0.00 -0.24 -0.04 7.38 7.08 2daeA9 PHE 21 HZ -0.01 0.04 -0.10 -0.04 7.32 7.21 2daeA9 PRO 22 HA -0.02 0.04 0.55 -0.51 4.44 4.50 2daeA9 PRO 22 HB2 -0.03 -0.06 -0.04 -0.04 2.28 2.11 2daeA9 PRO 22 HB3 -0.05 -0.03 0.03 -0.04 2.02 1.93 2daeA9 PRO 22 HG2 -0.04 -0.08 0.07 -0.04 2.03 1.93 2daeA9 PRO 22 HG3 -0.05 0.14 0.08 -0.04 2.03 2.17 2daeA9 PRO 22 HD2 -0.06 -0.05 0.09 -0.04 3.68 3.62 2daeA9 PRO 22 HD3 -0.08 0.31 -0.71 -0.04 3.65 3.13 2daeA9 GLU 23 H -0.00 0.13 -0.03 -0.55 8.60 8.16 2daeA9 GLU 23 HA -0.00 0.06 0.40 -0.75 4.29 4.00 2daeA9 GLU 23 HB2 0.01 0.00 0.00 -0.04 2.09 2.06 2daeA9 GLU 23 HB3 -0.00 0.00 0.08 -0.04 1.99 2.03 2daeA9 GLU 23 HG2 0.02 -0.07 0.07 -0.04 2.34 2.32 2daeA9 GLU 23 HG3 0.03 0.02 -0.13 -0.04 2.34 2.22 2daeA9 VAL 24 H 0.05 -0.02 -0.34 -0.55 8.24 7.39 2daeA9 VAL 24 HA -0.04 0.06 0.30 -0.75 4.13 3.69 2daeA9 VAL 24 HB 0.05 0.14 -0.05 -0.04 2.12 2.22 2daeA9 VAL 24 HG13 -0.21 -0.01 -0.18 -0.04 0.97 0.53 2daeA9 VAL 24 HG23 0.09 -0.01 0.00 -0.04 0.95 0.99 2daeA9 PRO 25 HA -0.03 0.16 0.59 -0.51 4.44 4.65 2daeA9 PRO 25 HB2 -0.01 -0.18 0.06 -0.04 2.28 2.11 2daeA9 PRO 25 HB3 0.00 0.12 0.12 -0.04 2.02 2.22 2daeA9 PRO 25 HG2 -0.01 -0.05 0.11 -0.04 2.03 2.04 2daeA9 PRO 25 HG3 0.05 0.12 0.09 -0.04 2.03 2.24 2daeA9 PRO 25 HD2 -0.19 0.05 0.13 -0.04 3.68 3.63 2daeA9 PRO 25 HD3 -0.05 0.21 0.18 -0.04 3.65 3.95 2daeA9 GLU 26 H -0.04 0.31 0.21 -0.55 8.60 8.53 2daeA9 GLU 26 HA -0.07 0.10 0.31 -0.75 4.29 3.87 2daeA9 GLU 26 HB2 -0.07 0.16 0.16 -0.04 2.09 2.29 2daeA9 GLU 26 HB3 -0.06 -0.05 0.12 -0.04 1.99 1.96 2daeA9 GLU 26 HG2 -0.08 -0.10 -0.01 -0.04 2.34 2.11 2daeA9 GLU 26 HG3 -0.13 0.05 -0.00 -0.04 2.34 2.21 2daeA9 VAL 27 H -0.03 0.14 -0.16 -0.55 8.24 7.65 2daeA9 VAL 27 HA -0.01 0.02 0.31 -0.75 4.13 3.70 2daeA9 VAL 27 HB -0.00 0.02 0.08 -0.04 2.12 2.18 2daeA9 VAL 27 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.85 2daeA9 VAL 27 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 2daeA9 VAL 28 H -0.03 0.23 -0.41 -0.55 8.24 7.48 2daeA9 VAL 28 HA 0.00 0.02 0.42 -0.75 4.13 3.82 2daeA9 VAL 28 HB -0.11 0.23 0.14 -0.04 2.12 2.34 2daeA9 VAL 28 HG13 -0.25 -0.01 -0.15 -0.04 0.97 0.53 2daeA9 VAL 28 HG23 0.12 -0.02 0.01 -0.04 0.95 1.02 2daeA9 VAL 29 H -0.09 0.46 -0.04 -0.55 8.24 8.02 2daeA9 VAL 29 HA -0.14 -0.02 0.32 -0.75 4.13 3.54 2daeA9 VAL 29 HB -0.08 0.04 0.19 -0.04 2.12 2.23 2daeA9 VAL 29 HG13 -0.10 -0.04 -0.11 -0.04 0.97 0.68 2daeA9 VAL 29 HG23 -0.13 0.00 -0.22 -0.04 0.95 0.56 2daeA9 SER 30 H -0.04 0.70 -0.08 -0.55 8.46 8.49 2daeA9 SER 30 HA -0.00 -0.09 0.30 -0.75 4.49 3.95 2daeA9 SER 30 HB2 0.02 -0.08 0.03 -0.04 3.95 3.88 2daeA9 SER 30 HB3 -0.00 0.23 0.11 -0.04 3.93 4.22 2daeA9 ARG 31 H -0.01 0.45 -0.13 -0.55 8.46 8.21 2daeA9 ARG 31 HA 0.00 -0.04 0.30 -0.75 4.34 3.85 2daeA9 ARG 31 HB2 0.00 0.06 0.17 -0.04 1.90 2.09 2daeA9 ARG 31 HB3 -0.00 0.10 0.07 -0.04 1.80 1.93 2daeA9 ARG 31 HG2 0.01 0.00 -0.04 -0.04 1.67 1.59 2daeA9 ARG 31 HG3 0.01 -0.04 0.04 -0.04 1.67 1.64 2daeA9 ARG 31 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2daeA9 ARG 31 HD3 0.02 0.00 0.00 -0.04 3.22 3.21 2daeA9 CYS 32 H -0.04 0.52 -0.22 -0.55 8.50 8.22 2daeA9 CYS 32 HA -0.03 0.01 0.38 -0.75 4.58 4.18 2daeA9 CYS 32 HB2 -0.10 0.10 0.15 -0.04 2.97 3.09 2daeA9 CYS 32 HB3 -0.10 -0.05 0.08 -0.04 2.97 2.85 2daeA9 MET 33 H -0.04 0.68 0.04 -0.55 8.47 8.60 2daeA9 MET 33 HA -0.02 -0.08 0.39 -0.75 4.52 4.06 2daeA9 MET 33 HB2 -0.00 0.17 0.23 -0.04 2.15 2.50 2daeA9 MET 33 HB3 0.01 -0.12 -0.00 -0.04 2.03 1.87 2daeA9 MET 33 HG2 -0.04 0.00 0.02 -0.04 2.63 2.57 2daeA9 MET 33 HG3 -0.02 -0.04 -0.10 -0.04 2.56 2.36 2daeA9 MET 33 HE3 0.05 -0.04 -0.05 -0.04 2.10 2.02 2daeA9 LEU 34 H 0.00 0.74 0.02 -0.55 8.37 8.59 2daeA9 LEU 34 HA 0.01 -0.06 0.24 -0.75 4.35 3.78 2daeA9 LEU 34 HB2 0.00 0.12 0.03 -0.04 1.64 1.75 2daeA9 LEU 34 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 2daeA9 LEU 34 HG 0.02 -0.07 -0.04 -0.04 1.64 1.50 2daeA9 LEU 34 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 2daeA9 LEU 34 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 2daeA9 GLN 35 H -0.01 0.35 -0.87 -0.55 8.47 7.40 2daeA9 GLN 35 HA -0.00 0.11 0.59 -0.75 4.36 4.31 2daeA9 GLN 35 HB2 -0.01 0.19 0.26 -0.04 2.15 2.54 2daeA9 GLN 35 HB3 -0.01 -0.08 0.03 -0.04 2.02 1.91 2daeA9 GLN 35 HG2 -0.00 0.02 0.08 -0.04 2.40 2.45 2daeA9 GLN 35 HG3 -0.00 -0.00 0.01 -0.04 2.39 2.35 2daeA9 GLN 35 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.90 2daeA9 GLN 35 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 2daeA9 ASN 36 H -0.01 0.48 0.19 -0.55 8.53 8.64 2daeA9 ASN 36 HA -0.00 0.15 0.62 -0.75 4.76 4.78 2daeA9 ASN 36 HB2 -0.02 -0.10 0.10 -0.04 2.88 2.82 2daeA9 ASN 36 HB3 -0.01 -0.13 0.05 -0.04 2.79 2.67 2daeA9 ASN 36 HD21 -0.04 -0.02 -0.15 -0.04 7.03 6.78 2daeA9 ASN 36 HD22 -0.03 -0.03 -0.02 -0.04 7.74 7.62 2daeA9 ASN 37 H -0.00 0.37 -0.95 -0.55 8.53 7.41 2daeA9 ASN 37 HA 0.00 0.01 0.15 -0.75 4.76 4.17 2daeA9 ASN 37 HB2 0.00 -0.01 -0.20 -0.04 2.88 2.63 2daeA9 ASN 37 HB3 0.00 0.07 -0.06 -0.04 2.79 2.77 2daeA9 ASN 37 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 2daeA9 ASN 37 HD22 0.00 -0.04 -0.01 -0.04 7.74 7.65 2daeA9 ASN 38 H 0.00 0.73 -0.74 -0.55 8.53 7.97 2daeA9 ASN 38 HA 0.01 -0.16 0.18 -0.75 4.76 4.04 2daeA9 ASN 38 HB2 0.02 0.25 0.08 -0.04 2.88 3.18 2daeA9 ASN 38 HB3 0.03 -0.15 0.02 -0.04 2.79 2.65 2daeA9 ASN 38 HD21 0.01 0.10 -0.48 -0.04 7.03 6.62 2daeA9 ASN 38 HD22 0.01 0.12 -0.51 -0.04 7.74 7.32 2daeA9 ASN 39 H -0.00 0.06 0.04 -0.55 8.53 8.08 2daeA9 ASN 39 HA 0.01 0.28 0.94 -0.75 4.76 5.24 2daeA9 ASN 39 HB2 -0.00 0.21 -0.04 -0.04 2.88 3.01 2daeA9 ASN 39 HB3 0.00 -0.33 -0.19 -0.04 2.79 2.23 2daeA9 ASN 39 HD21 0.00 0.41 -0.17 -0.04 7.03 7.24 2daeA9 ASN 39 HD22 0.00 -0.03 -0.08 -0.04 7.74 7.59 2daeA9 LEU 40 H 0.02 0.11 0.12 -0.55 8.37 8.08 2daeA9 LEU 40 HA 0.03 0.30 0.78 -0.75 4.35 4.71 2daeA9 LEU 40 HB2 0.03 0.05 0.10 -0.04 1.64 1.77 2daeA9 LEU 40 HB3 0.03 -0.14 0.22 -0.04 1.64 1.71 2daeA9 LEU 40 HG 0.05 0.10 0.04 -0.04 1.64 1.79 2daeA9 LEU 40 HD13 0.03 0.01 0.02 -0.04 0.93 0.96 2daeA9 LEU 40 HD23 0.05 0.01 -0.15 -0.04 0.89 0.76 2daeA9 ASP 41 H 0.02 0.16 0.17 -0.55 8.40 8.20 2daeA9 ASP 41 HA 0.05 0.16 0.49 -0.75 4.63 4.57 2daeA9 ASP 41 HB2 0.02 -0.04 0.20 -0.04 2.71 2.86 2daeA9 ASP 41 HB3 0.03 0.08 -0.03 -0.04 2.70 2.74 2daeA9 ALA 42 H 0.01 0.11 0.01 -0.55 8.40 7.98 2daeA9 ALA 42 HA 0.01 0.09 0.27 -0.75 4.34 3.96 2daeA9 ALA 42 HB3 0.00 0.04 0.02 -0.04 1.41 1.43 2daeA9 CYS 43 H -0.00 -0.05 -1.34 -0.55 8.50 6.56 2daeA9 CYS 43 HA -0.05 0.12 0.52 -0.75 4.58 4.40 2daeA9 CYS 43 HB2 -0.03 0.07 -0.14 -0.04 2.97 2.82 2daeA9 CYS 43 HB3 -0.06 0.14 0.03 -0.04 2.97 3.04 2daeA9 CYS 44 H 0.01 0.56 0.18 -0.55 8.50 8.70 2daeA9 CYS 44 HA -0.03 -0.00 0.33 -0.75 4.58 4.13 2daeA9 CYS 44 HB2 0.19 0.06 0.16 -0.04 2.97 3.33 2daeA9 CYS 44 HB3 0.10 -0.04 0.22 -0.04 2.97 3.21 2daeA9 ALA 45 H 0.04 0.69 -0.23 -0.55 8.40 8.35 2daeA9 ALA 45 HA 0.06 0.01 0.29 -0.75 4.34 3.94 2daeA9 ALA 45 HB3 0.02 0.02 -0.06 -0.04 1.41 1.36 2daeA9 VAL 46 H -0.03 0.38 -0.39 -0.55 8.24 7.65 2daeA9 VAL 46 HA -0.01 0.04 0.62 -0.75 4.13 4.02 2daeA9 VAL 46 HB -0.07 0.09 0.25 -0.04 2.12 2.35 2daeA9 VAL 46 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.77 2daeA9 VAL 46 HG23 -0.02 -0.01 0.03 -0.04 0.95 0.92 2daeA9 LEU 47 H -0.22 0.87 0.14 -0.55 8.37 8.62 2daeA9 LEU 47 HA -0.35 -0.05 0.31 -0.75 4.35 3.50 2daeA9 LEU 47 HB2 -1.00 0.03 -0.01 -0.04 1.64 0.62 2daeA9 LEU 47 HB3 -2.29 -0.00 -0.02 -0.04 1.64 -0.71 2daeA9 LEU 47 HG -0.36 0.01 -0.05 -0.04 1.64 1.19 2daeA9 LEU 47 HD13 -0.46 -0.01 -0.12 -0.04 0.93 0.30 2daeA9 LEU 47 HD23 -0.41 -0.01 -0.03 -0.04 0.89 0.40 2daeA9 SER 48 H 0.02 0.60 -0.83 -0.55 8.46 7.71 2daeA9 SER 48 HA 0.37 0.01 0.51 -0.75 4.49 4.62 2daeA9 SER 48 HB2 0.23 -0.07 0.02 -0.04 3.95 4.09 2daeA9 SER 48 HB3 0.12 0.24 0.10 -0.04 3.93 4.34 2daeA9 GLN 49 H 0.03 0.40 0.15 -0.55 8.47 8.50 2daeA9 GLN 49 HA 0.05 0.07 0.55 -0.75 4.36 4.28 2daeA9 GLN 49 HB2 0.03 -0.05 0.12 -0.04 2.15 2.22 2daeA9 GLN 49 HB3 0.03 0.08 0.21 -0.04 2.02 2.31 2daeA9 GLN 49 HG2 0.00 0.11 0.24 -0.04 2.40 2.71 2daeA9 GLN 49 HG3 0.02 -0.04 -0.34 -0.04 2.39 2.00 2daeA9 GLN 49 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.92 2daeA9 GLN 49 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 2daeA9 GLU 50 H -0.02 0.98 -0.08 -0.55 8.60 8.94 2daeA9 GLU 50 HA 0.07 0.05 0.40 -0.75 4.29 4.06 2daeA9 GLU 50 HB2 -0.11 0.05 -0.17 -0.04 2.09 1.82 2daeA9 GLU 50 HB3 -0.21 0.00 -0.14 -0.04 1.99 1.61 2daeA9 GLU 50 HG2 -0.04 -0.01 -0.09 -0.04 2.34 2.16 2daeA9 GLU 50 HG3 0.12 0.00 -0.03 -0.04 2.34 2.39 2daeA9 SER 51 H -0.02 0.61 -0.16 -0.55 8.46 8.34 2daeA9 SER 51 HA -0.07 -0.01 0.27 -0.75 4.49 3.93 2daeA9 SER 51 HB2 0.12 0.09 0.15 -0.04 3.95 4.26 2daeA9 SER 51 HB3 0.09 -0.07 -0.03 -0.04 3.93 3.87 2daeA9 THR 52 H 0.07 0.32 -0.54 -0.55 8.28 7.58 2daeA9 THR 52 HA 0.05 -0.10 0.01 -0.75 4.39 3.59 2daeA9 THR 52 HB 0.07 0.25 0.10 -0.04 4.32 4.71 2daeA9 THR 52 HG23 0.11 0.01 -0.09 -0.04 1.22 1.21 2daeA9 ARG 53 H 0.09 0.32 -0.08 -0.55 8.46 8.24 2daeA9 ARG 53 HA 0.02 -0.02 0.31 -0.75 4.34 3.89 2daeA9 ARG 53 HB2 0.11 0.01 0.20 -0.04 1.90 2.18 2daeA9 ARG 53 HB3 0.26 -0.01 0.00 -0.04 1.80 2.01 2daeA9 ARG 53 HG2 0.01 -0.03 0.07 -0.04 1.67 1.68 2daeA9 ARG 53 HG3 0.03 -0.06 0.01 -0.04 1.67 1.61 2daeA9 ARG 53 HD2 -0.19 0.05 -0.18 -0.04 3.22 2.86 2daeA9 ARG 53 HD3 -0.08 0.01 0.11 -0.04 3.22 3.22 2daeA9 TYR 54 H 0.31 0.31 -0.60 -0.55 8.29 7.75 2daeA9 TYR 54 HA -0.07 0.06 0.70 -0.75 4.56 4.49 2daeA9 TYR 54 HB2 -0.04 0.11 0.06 -0.04 3.06 3.15 2daeA9 TYR 54 HB3 -0.05 -0.08 -0.03 -0.04 2.98 2.79 2daeA9 TYR 54 HD2 -0.03 0.09 -0.09 -0.04 7.15 7.08 2daeA9 TYR 54 HE2 -0.03 -0.04 -0.06 -0.04 6.85 6.68 2daeA9 LEU 55 H 0.00 0.59 0.06 -0.55 8.37 8.47 2daeA9 LEU 55 HA -0.41 0.11 0.72 -0.75 4.35 4.01 2daeA9 LEU 55 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.61 2daeA9 LEU 55 HB3 -0.07 -0.05 0.13 -0.04 1.64 1.61 2daeA9 LEU 55 HG -0.01 0.19 -0.52 -0.04 1.64 1.26 2daeA9 LEU 55 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 2daeA9 LEU 55 HD23 -0.04 -0.02 0.04 -0.04 0.89 0.84 2daeA9 TYR 56 H 0.03 0.13 -0.04 -0.55 8.29 7.86 2daeA9 TYR 56 HA 0.04 0.10 0.70 -0.75 4.56 4.65 2daeA9 TYR 56 HB2 0.02 -0.05 0.13 -0.04 3.06 3.12 2daeA9 TYR 56 HB3 0.02 0.02 0.05 -0.04 2.98 3.03 2daeA9 TYR 56 HD2 0.02 -0.04 0.01 -0.04 7.15 7.10 2daeA9 TYR 56 HE2 0.01 -0.05 -0.02 -0.04 6.85 6.75 2daeA9 GLY 57 H 0.11 0.06 -0.05 -0.55 8.43 8.01 2daeA9 GLY 57 HA2 0.08 0.10 0.55 -0.51 4.01 4.23 2daeA9 GLY 57 HA3 0.09 0.06 0.42 -0.51 4.01 4.07 2daeA9 GLU 58 H 0.07 0.15 0.16 -0.55 8.60 8.43 2daeA9 GLU 58 HA 0.04 0.09 0.60 -0.75 4.29 4.26 2daeA9 GLU 58 HB2 0.05 -0.03 0.12 -0.04 2.09 2.19 2daeA9 GLU 58 HB3 0.04 0.12 -0.00 -0.04 1.99 2.10 2daeA9 GLU 58 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 2daeA9 GLU 58 HG3 0.02 -0.01 0.03 -0.04 2.34 2.33 2daeA9 GLY 59 H 0.03 0.03 0.14 -0.55 8.43 8.08 2daeA9 GLY 59 HA2 0.04 0.04 0.31 -0.51 4.01 3.89 2daeA9 GLY 59 HA3 0.03 0.00 0.37 -0.51 4.01 3.90 2daeA9 ASP 60 H 0.03 0.02 0.15 -0.55 8.40 8.06 2daeA9 ASP 60 HA 0.04 0.17 0.45 -0.75 4.63 4.53 2daeA9 ASP 60 HB2 0.03 -0.04 0.07 -0.04 2.71 2.74 2daeA9 ASP 60 HB3 0.03 -0.06 0.08 -0.04 2.70 2.70 2daeA9 LEU 61 H 0.03 0.13 0.03 -0.55 8.37 8.02 2daeA9 LEU 61 HA 0.04 0.21 0.88 -0.75 4.35 4.73 2daeA9 LEU 61 HB2 0.04 0.04 0.13 -0.04 1.64 1.82 2daeA9 LEU 61 HB3 0.04 0.07 -0.06 -0.04 1.64 1.64 2daeA9 LEU 61 HG 0.03 -0.04 0.11 -0.04 1.64 1.70 2daeA9 LEU 61 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 2daeA9 LEU 61 HD23 0.04 0.00 -0.04 -0.04 0.89 0.85 2daeA9 ASN 62 H 0.05 0.08 -0.13 -0.55 8.53 7.99 2daeA9 ASN 62 HA 0.02 0.01 0.40 -0.75 4.76 4.43 2daeA9 ASN 62 HB2 0.08 0.01 0.06 -0.04 2.88 2.99 2daeA9 ASN 62 HB3 0.12 0.01 -0.04 -0.04 2.79 2.84 2daeA9 ASN 62 HD21 -0.07 -0.06 0.08 -0.04 7.03 6.95 2daeA9 ASN 62 HD22 -0.03 0.02 0.03 -0.04 7.74 7.72 2daeA9 PHE 63 H -0.06 0.03 0.15 -0.55 8.34 7.90 2daeA9 PHE 63 HA 0.01 0.01 0.34 -0.75 4.62 4.22 2daeA9 PHE 63 HB2 0.01 0.00 -0.60 -0.04 3.15 2.52 2daeA9 PHE 63 HB3 0.01 0.06 0.03 -0.04 3.06 3.11 2daeA9 PHE 63 HD2 0.01 -0.06 0.01 -0.04 7.28 7.20 2daeA9 PHE 63 HE2 0.00 0.01 0.00 -0.04 7.38 7.36 2daeA9 PHE 63 HZ 0.00 0.01 0.00 -0.04 7.32 7.29 2daeA9 SER 64 H 0.37 0.08 0.09 -0.55 8.46 8.45 2daeA9 SER 64 HA 0.11 -0.03 0.42 -0.75 4.49 4.23 2daeA9 SER 64 HB2 0.08 0.21 0.26 -0.04 3.95 4.45 2daeA9 SER 64 HB3 0.05 -0.02 0.04 -0.04 3.93 3.97 2daeA9 ASP 65 H 0.07 0.83 -0.14 -0.55 8.40 8.61 2daeA9 ASP 65 HA 0.03 0.03 0.32 -0.75 4.63 4.25 2daeA9 ASP 65 HB2 0.03 0.12 -0.40 -0.04 2.71 2.42 2daeA9 ASP 65 HB3 0.02 0.10 -0.00 -0.04 2.70 2.78 2daeA9 ASP 66 H 0.02 0.07 0.13 -0.55 8.40 8.07 2daeA9 ASP 66 HA 0.02 0.18 0.67 -0.75 4.63 4.74 2daeA9 ASP 66 HB2 0.02 -0.00 -0.02 -0.04 2.71 2.66 2daeA9 ASP 66 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 2daeA9 SER 67 H 0.02 0.21 0.12 -0.55 8.46 8.25 2daeA9 SER 67 HA 0.01 0.18 0.95 -0.75 4.49 4.88 2daeA9 SER 67 HB2 0.01 -0.02 0.11 -0.04 3.95 4.02 2daeA9 SER 67 HB3 0.01 -0.03 0.01 -0.04 3.93 3.88 2daeA9 GLY 68 H 0.01 0.22 -0.06 -0.55 8.43 8.05 2daeA9 GLY 68 HA2 0.01 0.12 0.61 -0.51 4.01 4.24 2daeA9 GLY 68 HA3 0.01 0.06 0.32 -0.51 4.01 3.89 2daeA9 ILE 69 H 0.01 0.18 -0.05 -0.55 8.25 7.84 2daeA9 ILE 69 HA 0.00 0.23 0.80 -0.75 4.18 4.45 2daeA9 ILE 69 HB 0.00 -0.02 0.03 -0.04 1.89 1.87 2daeA9 ILE 69 HG12 0.00 -0.01 0.06 -0.04 1.49 1.50 2daeA9 ILE 69 HG13 0.00 0.05 0.01 -0.04 1.21 1.23 2daeA9 ILE 69 HG23 0.00 0.00 0.08 -0.04 0.93 0.98 2daeA9 ILE 69 HD13 0.00 -0.00 0.01 -0.04 0.88 0.85 2daeA9 SER 70 H 0.00 0.38 -0.33 -0.55 8.46 7.96 2daeA9 SER 70 HA 0.00 0.17 0.99 -0.75 4.49 4.89 2daeA9 SER 70 HB2 0.00 -0.08 -0.11 -0.04 3.95 3.72 2daeA9 SER 70 HB3 0.00 0.06 -0.03 -0.04 3.93 3.92 2daeA9 GLY 71 H 0.00 0.14 0.10 -0.55 8.43 8.12 2daeA9 GLY 71 HA2 0.00 0.19 0.56 -0.51 4.01 4.25 2daeA9 GLY 71 HA3 0.00 -0.01 0.30 -0.51 4.01 3.79 2daeA9 PRO 72 HA 0.00 -0.03 0.52 -0.51 4.44 4.42 2daeA9 PRO 72 HB2 0.00 0.13 0.22 -0.04 2.28 2.59 2daeA9 PRO 72 HB3 0.00 0.18 0.20 -0.04 2.02 2.35 2daeA9 PRO 72 HG2 0.00 -0.01 0.15 -0.04 2.03 2.13 2daeA9 PRO 72 HG3 0.00 0.05 0.15 -0.04 2.03 2.19 2daeA9 PRO 72 HD2 0.00 0.02 0.18 -0.04 3.68 3.83 2daeA9 PRO 72 HD3 0.00 0.43 0.43 -0.04 3.65 4.47 2daeA9 SER 73 H 0.00 0.29 0.25 -0.55 8.46 8.45 2daeA9 SER 73 HA 0.00 0.22 0.76 -0.75 4.49 4.72 2daeA9 SER 73 HB2 0.00 -0.05 0.16 -0.04 3.95 4.02 2daeA9 SER 73 HB3 0.00 0.02 -0.02 -0.04 3.93 3.88 2daeA9 SER 74 H 0.00 0.05 0.14 -0.55 8.46 8.11 2daeA9 SER 74 HA 0.00 0.07 0.37 -0.75 4.49 4.18 2daeA9 SER 74 HB2 0.00 -0.08 0.14 -0.04 3.95 3.97 2daeA9 SER 74 HB3 0.00 0.01 -0.01 -0.04 3.93 3.88 2daeA9 GLY 75 H 0.00 0.00 -0.26 -0.55 8.43 7.63 2daeA9 GLY 75 HA2 0.00 0.19 0.21 -0.51 4.01 3.91 2daeA9 GLY 75 HA3 0.00 0.00 0.15 -0.51 4.01 3.66