============================================================================= 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 13.767 1.925 -2.690 -99.200 -91.000 HIS 15 0.900 10.500 10.155 0.635 -99.200 -91.000 PHE 21 1.000 -1.579 5.639 2.059 -99.200 -91.000 TYR 54 0.840 -3.369 -4.391 6.218 -99.200 -91.000 TYR 56 0.840 -10.908 1.323 12.626 -99.200 -91.000 PHE 63 1.000 -19.430 -14.178 13.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daeA17 GLY 1 HA2 0.00 -0.02 0.14 -0.51 4.01 3.62 2daeA17 GLY 1 HA3 0.00 -0.13 0.17 -0.51 4.01 3.54 2daeA17 SER 2 H -0.00 0.02 0.05 -0.55 8.46 7.98 2daeA17 SER 2 HA -0.00 -0.09 0.42 -0.75 4.49 4.06 2daeA17 SER 2 HB2 -0.00 -0.07 0.02 -0.04 3.95 3.86 2daeA17 SER 2 HB3 0.00 0.17 -0.21 -0.04 3.93 3.85 2daeA17 SER 3 H -0.00 -0.01 0.07 -0.55 8.46 7.97 2daeA17 SER 3 HA -0.00 0.12 0.37 -0.75 4.49 4.22 2daeA17 SER 3 HB2 -0.00 0.00 -0.03 -0.04 3.95 3.88 2daeA17 SER 3 HB3 -0.00 0.01 0.10 -0.04 3.93 4.00 2daeA17 GLY 4 H -0.00 0.10 0.16 -0.55 8.43 8.14 2daeA17 GLY 4 HA2 -0.00 0.18 0.72 -0.51 4.01 4.41 2daeA17 GLY 4 HA3 -0.00 0.01 0.29 -0.51 4.01 3.80 2daeA17 SER 5 H -0.01 0.28 -0.03 -0.55 8.46 8.16 2daeA17 SER 5 HA -0.01 0.02 0.53 -0.75 4.49 4.28 2daeA17 SER 5 HB2 -0.01 0.02 -0.41 -0.04 3.95 3.52 2daeA17 SER 5 HB3 -0.01 0.02 0.13 -0.04 3.93 4.02 2daeA17 SER 6 H -0.01 0.09 0.02 -0.55 8.46 8.01 2daeA17 SER 6 HA -0.01 -0.02 0.38 -0.75 4.49 4.09 2daeA17 SER 6 HB2 -0.01 0.27 0.15 -0.04 3.95 4.32 2daeA17 SER 6 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.85 2daeA17 GLY 7 H -0.01 0.15 0.03 -0.55 8.43 8.06 2daeA17 GLY 7 HA2 -0.01 0.21 0.81 -0.51 4.01 4.51 2daeA17 GLY 7 HA3 -0.01 0.04 0.26 -0.51 4.01 3.80 2daeA17 GLN 8 H -0.02 0.20 0.04 -0.55 8.47 8.14 2daeA17 GLN 8 HA -0.02 0.17 0.86 -0.75 4.36 4.62 2daeA17 GLN 8 HB2 -0.06 0.03 0.06 -0.04 2.15 2.14 2daeA17 GLN 8 HB3 -0.07 0.01 0.07 -0.04 2.02 1.98 2daeA17 GLN 8 HG2 -0.03 0.00 0.02 -0.04 2.40 2.35 2daeA17 GLN 8 HG3 -0.02 -0.06 -0.20 -0.04 2.39 2.07 2daeA17 GLN 8 HE21 -0.03 -0.04 -0.10 -0.04 6.97 6.77 2daeA17 GLN 8 HE22 -0.04 0.03 -0.03 -0.04 7.69 7.61 2daeA17 ILE 9 H -0.00 0.09 0.12 -0.55 8.25 7.90 2daeA17 ILE 9 HA 0.04 0.03 0.29 -0.75 4.18 3.78 2daeA17 ILE 9 HB 0.08 0.00 0.09 -0.04 1.89 2.02 2daeA17 ILE 9 HG12 0.04 0.04 0.06 -0.04 1.49 1.59 2daeA17 ILE 9 HG13 0.09 0.02 0.02 -0.04 1.21 1.29 2daeA17 ILE 9 HG23 0.31 -0.02 -0.22 -0.04 0.93 0.97 2daeA17 ILE 9 HD13 0.06 -0.01 0.01 -0.04 0.88 0.89 2daeA17 ASP 10 H 0.08 0.13 0.09 -0.55 8.40 8.16 2daeA17 ASP 10 HA 0.04 0.25 0.93 -0.75 4.63 5.10 2daeA17 ASP 10 HB2 0.03 0.21 0.04 -0.04 2.71 2.95 2daeA17 ASP 10 HB3 0.06 -0.05 0.15 -0.04 2.70 2.82 2daeA17 PHE 11 H 0.18 0.31 0.08 -0.55 8.34 8.36 2daeA17 PHE 11 HA 0.03 0.09 0.45 -0.75 4.62 4.44 2daeA17 PHE 11 HB2 0.01 -0.00 0.19 -0.04 3.15 3.31 2daeA17 PHE 11 HB3 0.03 0.06 -0.00 -0.04 3.06 3.10 2daeA17 PHE 11 HD2 0.01 -0.06 -0.14 -0.04 7.28 7.05 2daeA17 PHE 11 HE2 0.01 0.01 -0.05 -0.04 7.38 7.31 2daeA17 PHE 11 HZ 0.01 0.03 -0.02 -0.04 7.32 7.29 2daeA17 GLN 12 H 0.17 0.18 0.05 -0.55 8.47 8.32 2daeA17 GLN 12 HA 0.07 0.08 0.31 -0.75 4.36 4.07 2daeA17 GLN 12 HB2 0.04 0.08 -0.02 -0.04 2.15 2.20 2daeA17 GLN 12 HB3 0.04 0.05 0.10 -0.04 2.02 2.18 2daeA17 GLN 12 HG2 0.07 -0.19 0.02 -0.04 2.40 2.26 2daeA17 GLN 12 HG3 0.05 0.05 -0.09 -0.04 2.39 2.36 2daeA17 GLN 12 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 2daeA17 GLN 12 HE22 0.01 0.07 0.00 -0.04 7.69 7.72 2daeA17 VAL 13 H 0.09 0.01 -0.65 -0.55 8.24 7.15 2daeA17 VAL 13 HA 0.07 0.08 0.42 -0.75 4.13 3.94 2daeA17 VAL 13 HB 0.07 0.05 -0.04 -0.04 2.12 2.15 2daeA17 VAL 13 HG13 0.05 -0.03 -0.30 -0.04 0.97 0.64 2daeA17 VAL 13 HG23 0.04 0.00 -0.11 -0.04 0.95 0.84 2daeA17 LEU 14 H 0.11 0.40 -0.01 -0.55 8.37 8.33 2daeA17 LEU 14 HA 0.05 0.00 0.43 -0.75 4.35 4.07 2daeA17 LEU 14 HB2 0.05 -0.05 0.11 -0.04 1.64 1.70 2daeA17 LEU 14 HB3 0.09 0.03 0.34 -0.04 1.64 2.07 2daeA17 LEU 14 HG -0.04 0.05 -0.37 -0.04 1.64 1.24 2daeA17 LEU 14 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.82 2daeA17 LEU 14 HD23 -0.23 -0.03 -0.02 -0.04 0.89 0.57 2daeA17 HIS 15 H 0.14 0.81 0.00 -0.55 8.41 8.81 2daeA17 HIS 15 HA -0.03 -0.00 0.30 -0.75 4.63 4.14 2daeA17 HIS 15 HB2 -0.02 -0.07 -0.01 -0.04 3.26 3.12 2daeA17 HIS 15 HB3 0.02 0.10 0.03 -0.04 3.20 3.31 2daeA17 HIS 15 HD2 0.01 0.03 -0.24 -0.04 6.97 6.72 2daeA17 HIS 15 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 2daeA17 ASP 16 H 0.18 0.40 -0.27 -0.55 8.40 8.16 2daeA17 ASP 16 HA 0.10 -0.01 0.32 -0.75 4.63 4.28 2daeA17 ASP 16 HB2 0.10 0.10 0.17 -0.04 2.71 3.04 2daeA17 ASP 16 HB3 0.07 0.10 0.07 -0.04 2.70 2.90 2daeA17 LEU 17 H 0.07 0.45 -0.22 -0.55 8.37 8.12 2daeA17 LEU 17 HA 0.17 -0.04 0.48 -0.75 4.35 4.21 2daeA17 LEU 17 HB2 0.07 0.09 0.27 -0.04 1.64 2.02 2daeA17 LEU 17 HB3 0.18 -0.07 0.01 -0.04 1.64 1.72 2daeA17 LEU 17 HG 0.09 0.13 0.10 -0.04 1.64 1.91 2daeA17 LEU 17 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.83 2daeA17 LEU 17 HD23 0.21 -0.01 0.05 -0.04 0.89 1.10 2daeA17 ARG 18 H 0.00 0.87 0.07 -0.55 8.46 8.86 2daeA17 ARG 18 HA 0.02 0.08 0.21 -0.75 4.34 3.89 2daeA17 ARG 18 HB2 -0.20 0.17 0.10 -0.04 1.90 1.93 2daeA17 ARG 18 HB3 -0.10 -0.03 -0.01 -0.04 1.80 1.61 2daeA17 ARG 18 HG2 -0.04 0.01 -0.08 -0.04 1.67 1.52 2daeA17 ARG 18 HG3 -0.08 -0.13 -0.22 -0.04 1.67 1.19 2daeA17 ARG 18 HD2 -0.07 0.07 0.03 -0.04 3.22 3.20 2daeA17 ARG 18 HD3 -0.06 -0.05 0.02 -0.04 3.22 3.09 2daeA17 GLN 19 H -0.11 0.43 -0.54 -0.55 8.47 7.70 2daeA17 GLN 19 HA -0.10 -0.01 0.37 -0.75 4.36 3.87 2daeA17 GLN 19 HB2 -0.09 0.21 0.15 -0.04 2.15 2.37 2daeA17 GLN 19 HB3 -0.08 -0.04 -0.03 -0.04 2.02 1.83 2daeA17 GLN 19 HG2 -0.15 -0.03 -0.01 -0.04 2.40 2.17 2daeA17 GLN 19 HG3 -0.19 -0.03 -0.03 -0.04 2.39 2.10 2daeA17 GLN 19 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.87 2daeA17 GLN 19 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.61 2daeA17 LYS 20 H -0.08 0.34 0.06 -0.55 8.42 8.18 2daeA17 LYS 20 HA -0.26 -0.01 0.48 -0.75 4.32 3.78 2daeA17 LYS 20 HB2 -0.21 0.02 0.20 -0.04 1.87 1.84 2daeA17 LYS 20 HB3 -0.73 -0.07 0.05 -0.04 1.79 1.00 2daeA17 LYS 20 HG2 -0.17 -0.04 0.05 -0.04 1.46 1.26 2daeA17 LYS 20 HG3 -0.10 0.03 0.07 -0.04 1.46 1.42 2daeA17 LYS 20 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 2daeA17 LYS 20 HD3 -0.06 -0.06 -0.00 -0.04 1.68 1.52 2daeA17 LYS 20 HE2 0.00 -0.08 -0.03 -0.04 2.99 2.84 2daeA17 LYS 20 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2daeA17 PHE 21 H 0.04 0.88 -0.31 -0.55 8.34 8.40 2daeA17 PHE 21 HA -0.04 0.15 0.83 -0.75 4.62 4.81 2daeA17 PHE 21 HB2 -0.06 -0.05 -0.05 -0.04 3.15 2.95 2daeA17 PHE 21 HB3 -0.06 -0.07 -0.03 -0.04 3.06 2.85 2daeA17 PHE 21 HD2 -0.04 0.03 -0.09 -0.04 7.28 7.14 2daeA17 PHE 21 HE2 -0.02 -0.00 -0.25 -0.04 7.38 7.07 2daeA17 PHE 21 HZ -0.01 0.08 -0.07 -0.04 7.32 7.28 2daeA17 PRO 22 HA -0.02 0.13 0.65 -0.51 4.44 4.69 2daeA17 PRO 22 HB2 -0.03 -0.08 0.01 -0.04 2.28 2.14 2daeA17 PRO 22 HB3 -0.05 0.01 0.13 -0.04 2.02 2.07 2daeA17 PRO 22 HG2 -0.04 -0.08 0.07 -0.04 2.03 1.94 2daeA17 PRO 22 HG3 -0.06 0.14 0.11 -0.04 2.03 2.18 2daeA17 PRO 22 HD2 -0.04 -0.01 0.06 -0.04 3.68 3.64 2daeA17 PRO 22 HD3 -0.10 0.34 -0.69 -0.04 3.65 3.16 2daeA17 GLU 23 H 0.01 0.19 -0.09 -0.55 8.60 8.16 2daeA17 GLU 23 HA -0.01 0.14 0.63 -0.75 4.29 4.30 2daeA17 GLU 23 HB2 -0.01 0.00 0.16 -0.04 2.09 2.21 2daeA17 GLU 23 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 2daeA17 GLU 23 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 2daeA17 GLU 23 HG3 0.02 0.01 -0.07 -0.04 2.34 2.26 2daeA17 VAL 24 H 0.00 0.46 -0.84 -0.55 8.24 7.31 2daeA17 VAL 24 HA -0.05 0.21 0.80 -0.75 4.13 4.33 2daeA17 VAL 24 HB 0.03 0.21 -0.12 -0.04 2.12 2.20 2daeA17 VAL 24 HG13 -0.21 -0.03 -0.19 -0.04 0.97 0.50 2daeA17 VAL 24 HG23 0.07 0.02 -0.25 -0.04 0.95 0.75 2daeA17 PRO 25 HA -0.03 0.12 0.59 -0.51 4.44 4.60 2daeA17 PRO 25 HB2 -0.02 -0.15 0.08 -0.04 2.28 2.14 2daeA17 PRO 25 HB3 -0.01 0.11 0.08 -0.04 2.02 2.17 2daeA17 PRO 25 HG2 -0.11 -0.02 0.10 -0.04 2.03 1.96 2daeA17 PRO 25 HG3 0.01 0.13 0.06 -0.04 2.03 2.20 2daeA17 PRO 25 HD2 -0.23 0.09 0.13 -0.04 3.68 3.63 2daeA17 PRO 25 HD3 -0.08 0.27 0.15 -0.04 3.65 3.95 2daeA17 GLU 26 H -0.04 0.32 0.25 -0.55 8.60 8.59 2daeA17 GLU 26 HA -0.06 0.09 0.32 -0.75 4.29 3.89 2daeA17 GLU 26 HB2 -0.05 0.14 0.19 -0.04 2.09 2.33 2daeA17 GLU 26 HB3 -0.04 -0.03 0.09 -0.04 1.99 1.97 2daeA17 GLU 26 HG2 -0.04 -0.12 0.01 -0.04 2.34 2.14 2daeA17 GLU 26 HG3 -0.07 0.08 0.04 -0.04 2.34 2.35 2daeA17 VAL 27 H -0.02 0.13 -0.20 -0.55 8.24 7.60 2daeA17 VAL 27 HA -0.01 0.01 0.32 -0.75 4.13 3.70 2daeA17 VAL 27 HB -0.00 0.02 0.08 -0.04 2.12 2.18 2daeA17 VAL 27 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.84 2daeA17 VAL 27 HG23 0.01 0.02 -0.11 -0.04 0.95 0.82 2daeA17 VAL 28 H -0.05 0.35 -0.35 -0.55 8.24 7.63 2daeA17 VAL 28 HA -0.03 0.02 0.44 -0.75 4.13 3.81 2daeA17 VAL 28 HB -0.18 0.20 0.14 -0.04 2.12 2.23 2daeA17 VAL 28 HG13 -0.36 -0.01 -0.15 -0.04 0.97 0.41 2daeA17 VAL 28 HG23 0.03 -0.02 0.01 -0.04 0.95 0.93 2daeA17 VAL 29 H -0.11 0.37 -0.07 -0.55 8.24 7.89 2daeA17 VAL 29 HA -0.17 0.01 0.33 -0.75 4.13 3.54 2daeA17 VAL 29 HB -0.07 0.01 0.20 -0.04 2.12 2.22 2daeA17 VAL 29 HG13 -0.07 -0.03 -0.09 -0.04 0.97 0.73 2daeA17 VAL 29 HG23 -0.14 0.02 -0.21 -0.04 0.95 0.57 2daeA17 SER 30 H -0.04 0.71 -0.04 -0.55 8.46 8.54 2daeA17 SER 30 HA -0.00 -0.08 0.33 -0.75 4.49 3.98 2daeA17 SER 30 HB2 0.02 -0.07 0.04 -0.04 3.95 3.90 2daeA17 SER 30 HB3 -0.00 0.19 0.09 -0.04 3.93 4.16 2daeA17 ARG 31 H -0.02 0.47 -0.17 -0.55 8.46 8.20 2daeA17 ARG 31 HA -0.00 -0.05 0.30 -0.75 4.34 3.83 2daeA17 ARG 31 HB2 -0.01 0.09 0.17 -0.04 1.90 2.11 2daeA17 ARG 31 HB3 -0.02 0.12 0.05 -0.04 1.80 1.91 2daeA17 ARG 31 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.59 2daeA17 ARG 31 HG3 0.00 -0.04 0.04 -0.04 1.67 1.63 2daeA17 ARG 31 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 2daeA17 ARG 31 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.14 2daeA17 CYS 32 H -0.05 0.52 -0.30 -0.55 8.50 8.11 2daeA17 CYS 32 HA -0.04 0.01 0.41 -0.75 4.58 4.21 2daeA17 CYS 32 HB2 -0.11 0.06 0.14 -0.04 2.97 3.01 2daeA17 CYS 32 HB3 -0.10 0.01 0.14 -0.04 2.97 2.98 2daeA17 MET 33 H -0.03 0.54 0.07 -0.55 8.47 8.50 2daeA17 MET 33 HA -0.01 -0.06 0.40 -0.75 4.52 4.10 2daeA17 MET 33 HB2 0.01 0.09 0.23 -0.04 2.15 2.44 2daeA17 MET 33 HB3 0.02 -0.13 0.06 -0.04 2.03 1.93 2daeA17 MET 33 HG2 -0.00 0.03 0.03 -0.04 2.63 2.65 2daeA17 MET 33 HG3 -0.03 0.17 -0.06 -0.04 2.56 2.60 2daeA17 MET 33 HE3 0.06 -0.10 0.06 -0.04 2.10 2.07 2daeA17 LEU 34 H 0.00 0.74 -0.00 -0.55 8.37 8.57 2daeA17 LEU 34 HA 0.01 -0.04 0.28 -0.75 4.35 3.85 2daeA17 LEU 34 HB2 0.00 0.08 -0.02 -0.04 1.64 1.66 2daeA17 LEU 34 HB3 0.00 0.02 -0.00 -0.04 1.64 1.63 2daeA17 LEU 34 HG 0.02 -0.10 -0.04 -0.04 1.64 1.48 2daeA17 LEU 34 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 2daeA17 LEU 34 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 2daeA17 GLN 35 H -0.01 0.27 -0.94 -0.55 8.47 7.24 2daeA17 GLN 35 HA -0.00 0.04 0.61 -0.75 4.36 4.25 2daeA17 GLN 35 HB2 -0.01 0.17 0.30 -0.04 2.15 2.58 2daeA17 GLN 35 HB3 -0.01 -0.08 0.01 -0.04 2.02 1.89 2daeA17 GLN 35 HG2 -0.00 -0.05 0.04 -0.04 2.40 2.34 2daeA17 GLN 35 HG3 -0.00 0.06 -0.01 -0.04 2.39 2.39 2daeA17 GLN 35 HE21 0.00 -0.00 0.02 -0.04 6.97 6.95 2daeA17 GLN 35 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 2daeA17 ASN 36 H -0.01 0.55 0.12 -0.55 8.53 8.64 2daeA17 ASN 36 HA -0.00 0.16 0.66 -0.75 4.76 4.82 2daeA17 ASN 36 HB2 -0.00 -0.09 0.01 -0.04 2.88 2.76 2daeA17 ASN 36 HB3 0.00 -0.11 0.05 -0.04 2.79 2.69 2daeA17 ASN 36 HD21 -0.02 0.08 -0.11 -0.04 7.03 6.94 2daeA17 ASN 36 HD22 -0.02 -0.02 -0.04 -0.04 7.74 7.62 2daeA17 ASN 37 H 0.00 0.26 -0.95 -0.55 8.53 7.30 2daeA17 ASN 37 HA 0.00 0.02 0.17 -0.75 4.76 4.20 2daeA17 ASN 37 HB2 0.00 -0.01 -0.16 -0.04 2.88 2.67 2daeA17 ASN 37 HB3 0.00 0.07 0.04 -0.04 2.79 2.86 2daeA17 ASN 37 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 2daeA17 ASN 37 HD22 0.00 -0.04 -0.02 -0.04 7.74 7.64 2daeA17 ASN 38 H 0.01 0.73 -0.37 -0.55 8.53 8.34 2daeA17 ASN 38 HA 0.02 -0.18 0.26 -0.75 4.76 4.10 2daeA17 ASN 38 HB2 0.01 0.22 -0.12 -0.04 2.88 2.95 2daeA17 ASN 38 HB3 0.03 -0.11 0.03 -0.04 2.79 2.70 2daeA17 ASN 38 HD21 0.01 0.06 -0.26 -0.04 7.03 6.79 2daeA17 ASN 38 HD22 0.01 0.02 -0.49 -0.04 7.74 7.24 2daeA17 ASN 39 H 0.01 0.06 0.04 -0.55 8.53 8.09 2daeA17 ASN 39 HA 0.02 0.30 0.97 -0.75 4.76 5.28 2daeA17 ASN 39 HB2 0.01 0.19 -0.07 -0.04 2.88 2.97 2daeA17 ASN 39 HB3 0.01 -0.34 -0.19 -0.04 2.79 2.23 2daeA17 ASN 39 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 2daeA17 ASN 39 HD22 0.01 0.51 -0.09 -0.04 7.74 8.12 2daeA17 LEU 40 H 0.02 0.14 0.12 -0.55 8.37 8.11 2daeA17 LEU 40 HA 0.05 0.25 0.77 -0.75 4.35 4.66 2daeA17 LEU 40 HB2 0.03 0.05 0.11 -0.04 1.64 1.80 2daeA17 LEU 40 HB3 0.03 -0.10 0.20 -0.04 1.64 1.73 2daeA17 LEU 40 HG 0.05 0.07 0.05 -0.04 1.64 1.77 2daeA17 LEU 40 HD13 0.04 0.01 -0.00 -0.04 0.93 0.93 2daeA17 LEU 40 HD23 0.04 0.01 -0.09 -0.04 0.89 0.81 2daeA17 ASP 41 H 0.03 0.16 0.16 -0.55 8.40 8.21 2daeA17 ASP 41 HA 0.05 0.15 0.44 -0.75 4.63 4.51 2daeA17 ASP 41 HB2 0.03 0.01 0.19 -0.04 2.71 2.90 2daeA17 ASP 41 HB3 0.02 0.06 0.03 -0.04 2.70 2.77 2daeA17 ALA 42 H 0.02 0.11 -0.02 -0.55 8.40 7.96 2daeA17 ALA 42 HA 0.01 0.09 0.27 -0.75 4.34 3.96 2daeA17 ALA 42 HB3 0.01 0.04 0.01 -0.04 1.41 1.42 2daeA17 CYS 43 H 0.02 -0.02 -1.25 -0.55 8.50 6.69 2daeA17 CYS 43 HA -0.04 0.08 0.43 -0.75 4.58 4.30 2daeA17 CYS 43 HB2 -0.00 0.10 -0.09 -0.04 2.97 2.93 2daeA17 CYS 43 HB3 0.01 0.14 0.09 -0.04 2.97 3.17 2daeA17 CYS 44 H 0.08 0.59 0.17 -0.55 8.50 8.79 2daeA17 CYS 44 HA 0.34 -0.00 0.29 -0.75 4.58 4.46 2daeA17 CYS 44 HB2 0.25 0.02 0.12 -0.04 2.97 3.31 2daeA17 CYS 44 HB3 0.12 -0.04 0.19 -0.04 2.97 3.20 2daeA17 ALA 45 H 0.06 0.87 -0.26 -0.55 8.40 8.53 2daeA17 ALA 45 HA 0.06 -0.00 0.29 -0.75 4.34 3.93 2daeA17 ALA 45 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 2daeA17 VAL 46 H -0.01 0.41 -0.20 -0.55 8.24 7.89 2daeA17 VAL 46 HA -0.00 0.03 0.56 -0.75 4.13 3.95 2daeA17 VAL 46 HB -0.06 0.07 0.24 -0.04 2.12 2.34 2daeA17 VAL 46 HG13 -0.04 -0.02 -0.10 -0.04 0.97 0.77 2daeA17 VAL 46 HG23 -0.01 0.07 0.07 -0.04 0.95 1.04 2daeA17 LEU 47 H -0.17 0.90 0.11 -0.55 8.37 8.66 2daeA17 LEU 47 HA -0.38 -0.06 0.30 -0.75 4.35 3.45 2daeA17 LEU 47 HB2 -0.78 0.03 -0.11 -0.04 1.64 0.74 2daeA17 LEU 47 HB3 -2.82 0.01 -0.06 -0.04 1.64 -1.27 2daeA17 LEU 47 HG -0.38 0.00 -0.04 -0.04 1.64 1.19 2daeA17 LEU 47 HD13 -0.42 -0.02 -0.14 -0.04 0.93 0.30 2daeA17 LEU 47 HD23 -0.50 -0.01 -0.05 -0.04 0.89 0.29 2daeA17 SER 48 H 0.07 0.57 -0.88 -0.55 8.46 7.67 2daeA17 SER 48 HA 0.33 0.01 0.50 -0.75 4.49 4.59 2daeA17 SER 48 HB2 0.20 -0.09 0.02 -0.04 3.95 4.04 2daeA17 SER 48 HB3 0.12 0.30 0.16 -0.04 3.93 4.47 2daeA17 GLN 49 H 0.04 0.41 0.18 -0.55 8.47 8.55 2daeA17 GLN 49 HA 0.06 0.04 0.53 -0.75 4.36 4.23 2daeA17 GLN 49 HB2 0.03 -0.05 0.12 -0.04 2.15 2.21 2daeA17 GLN 49 HB3 0.03 0.06 0.19 -0.04 2.02 2.26 2daeA17 GLN 49 HG2 0.01 0.18 0.10 -0.04 2.40 2.65 2daeA17 GLN 49 HG3 0.03 -0.05 -0.22 -0.04 2.39 2.10 2daeA17 GLN 49 HE21 0.02 -0.00 -0.05 -0.04 6.97 6.90 2daeA17 GLN 49 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 2daeA17 GLU 50 H -0.01 0.86 -0.16 -0.55 8.60 8.75 2daeA17 GLU 50 HA 0.10 0.07 0.45 -0.75 4.29 4.16 2daeA17 GLU 50 HB2 -0.14 -0.00 -0.06 -0.04 2.09 1.85 2daeA17 GLU 50 HB3 -0.14 -0.03 -0.12 -0.04 1.99 1.66 2daeA17 GLU 50 HG2 -0.01 0.01 -0.14 -0.04 2.34 2.17 2daeA17 GLU 50 HG3 -0.06 -0.04 -0.16 -0.04 2.34 2.04 2daeA17 SER 51 H -0.01 0.65 -0.09 -0.55 8.46 8.45 2daeA17 SER 51 HA -0.03 -0.02 0.33 -0.75 4.49 4.02 2daeA17 SER 51 HB2 0.15 0.21 0.26 -0.04 3.95 4.53 2daeA17 SER 51 HB3 0.11 -0.03 0.01 -0.04 3.93 3.98 2daeA17 THR 52 H 0.12 0.38 -0.21 -0.55 8.28 8.03 2daeA17 THR 52 HA 0.22 -0.00 0.35 -0.75 4.39 4.20 2daeA17 THR 52 HB 0.17 -0.02 0.03 -0.04 4.32 4.46 2daeA17 THR 52 HG23 0.11 0.07 0.08 -0.04 1.22 1.45 2daeA17 ARG 53 H 0.16 0.27 -0.59 -0.55 8.46 7.75 2daeA17 ARG 53 HA 0.11 0.04 0.38 -0.75 4.34 4.11 2daeA17 ARG 53 HB2 0.16 0.09 0.29 -0.04 1.90 2.39 2daeA17 ARG 53 HB3 0.29 -0.06 0.02 -0.04 1.80 2.00 2daeA17 ARG 53 HG2 0.05 -0.01 0.07 -0.04 1.67 1.73 2daeA17 ARG 53 HG3 0.06 -0.09 0.02 -0.04 1.67 1.62 2daeA17 ARG 53 HD2 -0.10 -0.02 -0.07 -0.04 3.22 2.99 2daeA17 ARG 53 HD3 -0.01 0.09 0.13 -0.04 3.22 3.39 2daeA17 TYR 54 H 0.37 0.56 -0.11 -0.55 8.29 8.56 2daeA17 TYR 54 HA -0.00 0.06 0.66 -0.75 4.56 4.52 2daeA17 TYR 54 HB2 -0.01 0.15 0.13 -0.04 3.06 3.29 2daeA17 TYR 54 HB3 -0.02 -0.07 0.02 -0.04 2.98 2.87 2daeA17 TYR 54 HD2 -0.01 0.13 -0.05 -0.04 7.15 7.18 2daeA17 TYR 54 HE2 -0.02 -0.04 -0.05 -0.04 6.85 6.70 2daeA17 LEU 55 H 0.12 0.60 0.04 -0.55 8.37 8.58 2daeA17 LEU 55 HA -0.16 0.02 0.47 -0.75 4.35 3.93 2daeA17 LEU 55 HB2 0.02 0.03 -0.05 -0.04 1.64 1.60 2daeA17 LEU 55 HB3 -0.46 -0.02 0.01 -0.04 1.64 1.13 2daeA17 LEU 55 HG -0.04 0.01 -0.03 -0.04 1.64 1.55 2daeA17 LEU 55 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.84 2daeA17 LEU 55 HD23 -0.21 -0.01 0.08 -0.04 0.89 0.72 2daeA17 TYR 56 H 0.09 0.23 -0.83 -0.55 8.29 7.22 2daeA17 TYR 56 HA 0.01 0.06 0.54 -0.75 4.56 4.43 2daeA17 TYR 56 HB2 0.02 0.12 0.11 -0.04 3.06 3.26 2daeA17 TYR 56 HB3 0.01 -0.06 0.04 -0.04 2.98 2.93 2daeA17 TYR 56 HD2 0.02 0.05 -0.01 -0.04 7.15 7.17 2daeA17 TYR 56 HE2 0.02 -0.07 -0.00 -0.04 6.85 6.76 2daeA17 GLY 57 H 0.02 0.13 -0.15 -0.55 8.43 7.88 2daeA17 GLY 57 HA2 0.01 0.21 0.87 -0.51 4.01 4.58 2daeA17 GLY 57 HA3 -0.04 -0.05 0.36 -0.51 4.01 3.77 2daeA17 GLU 58 H -0.02 0.10 0.12 -0.55 8.60 8.25 2daeA17 GLU 58 HA 0.01 -0.02 0.40 -0.75 4.29 3.92 2daeA17 GLU 58 HB2 -0.01 -0.01 0.17 -0.04 2.09 2.19 2daeA17 GLU 58 HB3 0.00 0.03 0.10 -0.04 1.99 2.08 2daeA17 GLU 58 HG2 0.01 0.02 -0.03 -0.04 2.34 2.29 2daeA17 GLU 58 HG3 0.01 -0.02 0.08 -0.04 2.34 2.37 2daeA17 GLY 59 H 0.03 0.03 0.20 -0.55 8.43 8.14 2daeA17 GLY 59 HA2 0.04 -0.03 0.38 -0.51 4.01 3.89 2daeA17 GLY 59 HA3 0.03 0.12 0.71 -0.51 4.01 4.36 2daeA17 ASP 60 H 0.05 0.07 0.18 -0.55 8.40 8.15 2daeA17 ASP 60 HA 0.05 0.22 0.93 -0.75 4.63 5.08 2daeA17 ASP 60 HB2 0.03 -0.08 0.05 -0.04 2.71 2.67 2daeA17 ASP 60 HB3 0.02 0.09 -0.16 -0.04 2.70 2.60 2daeA17 LEU 61 H 0.02 0.11 0.08 -0.55 8.37 8.03 2daeA17 LEU 61 HA 0.03 0.06 0.33 -0.75 4.35 4.02 2daeA17 LEU 61 HB2 0.00 -0.04 0.22 -0.04 1.64 1.79 2daeA17 LEU 61 HB3 0.01 -0.00 0.13 -0.04 1.64 1.74 2daeA17 LEU 61 HG 0.02 0.03 0.06 -0.04 1.64 1.70 2daeA17 LEU 61 HD13 -0.02 0.01 0.06 -0.04 0.93 0.94 2daeA17 LEU 61 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 2daeA17 ASN 62 H 0.02 0.04 0.08 -0.55 8.53 8.12 2daeA17 ASN 62 HA 0.06 0.04 0.40 -0.75 4.76 4.50 2daeA17 ASN 62 HB2 0.04 0.05 0.01 -0.04 2.88 2.93 2daeA17 ASN 62 HB3 0.02 -0.03 0.10 -0.04 2.79 2.84 2daeA17 ASN 62 HD21 -0.02 0.03 -0.02 -0.04 7.03 6.98 2daeA17 ASN 62 HD22 -0.00 -0.04 0.07 -0.04 7.74 7.72 2daeA17 PHE 63 H 0.19 0.08 0.17 -0.55 8.34 8.23 2daeA17 PHE 63 HA -0.00 0.11 0.58 -0.75 4.62 4.55 2daeA17 PHE 63 HB2 -0.00 0.04 0.14 -0.04 3.15 3.29 2daeA17 PHE 63 HB3 -0.00 -0.06 0.21 -0.04 3.06 3.17 2daeA17 PHE 63 HD2 -0.00 -0.02 -0.02 -0.04 7.28 7.20 2daeA17 PHE 63 HE2 -0.00 -0.04 -0.05 -0.04 7.38 7.25 2daeA17 PHE 63 HZ -0.00 -0.04 -0.04 -0.04 7.32 7.19 2daeA17 SER 64 H -0.33 0.19 0.21 -0.55 8.46 7.98 2daeA17 SER 64 HA -0.23 0.21 0.95 -0.75 4.49 4.67 2daeA17 SER 64 HB2 -0.12 0.06 -0.02 -0.04 3.95 3.83 2daeA17 SER 64 HB3 -0.15 0.01 -0.04 -0.04 3.93 3.70 2daeA17 ASP 65 H -0.17 0.32 0.22 -0.55 8.40 8.23 2daeA17 ASP 65 HA -0.20 0.12 0.50 -0.75 4.63 4.30 2daeA17 ASP 65 HB2 -0.36 0.11 -0.31 -0.04 2.71 2.12 2daeA17 ASP 65 HB3 -0.11 -0.02 -0.14 -0.04 2.70 2.39 2daeA17 ASP 66 H -0.06 0.25 0.10 -0.55 8.40 8.15 2daeA17 ASP 66 HA -0.04 0.18 0.89 -0.75 4.63 4.91 2daeA17 ASP 66 HB2 -0.05 -0.02 -0.09 -0.04 2.71 2.51 2daeA17 ASP 66 HB3 -0.03 -0.01 0.03 -0.04 2.70 2.65 2daeA17 SER 67 H -0.02 0.31 0.11 -0.55 8.46 8.32 2daeA17 SER 67 HA -0.01 0.11 0.72 -0.75 4.49 4.56 2daeA17 SER 67 HB2 -0.00 -0.05 -0.13 -0.04 3.95 3.72 2daeA17 SER 67 HB3 0.00 0.06 -0.08 -0.04 3.93 3.87 2daeA17 GLY 68 H -0.00 0.14 -0.04 -0.55 8.43 7.98 2daeA17 GLY 68 HA2 -0.00 0.14 0.51 -0.51 4.01 4.15 2daeA17 GLY 68 HA3 -0.00 -0.03 0.32 -0.51 4.01 3.79 2daeA17 ILE 69 H -0.00 0.07 0.07 -0.55 8.25 7.84 2daeA17 ILE 69 HA -0.00 -0.04 0.44 -0.75 4.18 3.82 2daeA17 ILE 69 HB -0.00 0.19 -0.01 -0.04 1.89 2.02 2daeA17 ILE 69 HG12 -0.00 0.05 0.02 -0.04 1.49 1.51 2daeA17 ILE 69 HG13 -0.00 -0.08 0.03 -0.04 1.21 1.12 2daeA17 ILE 69 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.90 2daeA17 ILE 69 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.74 2daeA17 SER 70 H -0.00 0.00 0.10 -0.55 8.46 8.01 2daeA17 SER 70 HA -0.00 0.14 0.45 -0.75 4.49 4.32 2daeA17 SER 70 HB2 -0.00 0.03 0.11 -0.04 3.95 4.06 2daeA17 SER 70 HB3 -0.00 -0.06 0.08 -0.04 3.93 3.91 2daeA17 GLY 71 H -0.00 0.14 0.17 -0.55 8.43 8.19 2daeA17 GLY 71 HA2 0.00 0.21 0.89 -0.51 4.01 4.59 2daeA17 GLY 71 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 2daeA17 PRO 72 HA 0.00 0.08 0.54 -0.51 4.44 4.55 2daeA17 PRO 72 HB2 0.00 0.02 -0.08 -0.04 2.28 2.18 2daeA17 PRO 72 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 2daeA17 PRO 72 HG2 0.00 0.02 0.06 -0.04 2.03 2.06 2daeA17 PRO 72 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2daeA17 PRO 72 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 2daeA17 PRO 72 HD3 0.00 0.17 0.22 -0.04 3.65 4.00 2daeA17 SER 73 H 0.00 0.21 0.15 -0.55 8.46 8.28 2daeA17 SER 73 HA 0.00 0.14 1.01 -0.75 4.49 4.89 2daeA17 SER 73 HB2 0.00 0.02 -0.06 -0.04 3.95 3.87 2daeA17 SER 73 HB3 0.00 0.01 0.12 -0.04 3.93 4.03 2daeA17 SER 74 H 0.00 0.09 0.10 -0.55 8.46 8.10 2daeA17 SER 74 HA 0.00 0.03 0.29 -0.75 4.49 4.05 2daeA17 SER 74 HB2 0.00 0.00 0.03 -0.04 3.95 3.94 2daeA17 SER 74 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 2daeA17 GLY 75 H 0.00 0.04 0.08 -0.55 8.43 8.01 2daeA17 GLY 75 HA2 0.00 0.02 0.17 -0.51 4.01 3.69 2daeA17 GLY 75 HA3 0.00 0.28 0.73 -0.51 4.01 4.51