============================================================================= 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 13.366 1.410 -2.518 -99.200 -91.000 HIS 15 0.900 10.765 8.830 1.470 -99.200 -91.000 PHE 21 1.000 -1.734 5.828 2.120 -99.200 -91.000 TYR 54 0.840 -3.107 -5.123 5.756 -99.200 -91.000 TYR 56 0.840 -9.618 2.681 12.699 -99.200 -91.000 PHE 63 1.000 2.097 -9.824 17.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daeA18 GLY 1 HA2 0.00 -0.09 0.20 -0.51 4.01 3.61 2daeA18 GLY 1 HA3 0.00 -0.02 0.15 -0.51 4.01 3.63 2daeA18 SER 2 H 0.00 0.15 -0.03 -0.55 8.46 8.04 2daeA18 SER 2 HA 0.01 0.12 0.73 -0.75 4.49 4.60 2daeA18 SER 2 HB2 0.01 -0.05 0.04 -0.04 3.95 3.91 2daeA18 SER 2 HB3 0.01 0.11 -0.10 -0.04 3.93 3.91 2daeA18 SER 3 H 0.00 0.29 0.02 -0.55 8.46 8.23 2daeA18 SER 3 HA 0.00 0.06 0.52 -0.75 4.49 4.32 2daeA18 SER 3 HB2 0.00 -0.03 -0.35 -0.04 3.95 3.54 2daeA18 SER 3 HB3 0.00 0.02 -0.05 -0.04 3.93 3.86 2daeA18 GLY 4 H 0.00 0.13 -0.03 -0.55 8.43 7.99 2daeA18 GLY 4 HA2 -0.00 0.17 0.62 -0.51 4.01 4.29 2daeA18 GLY 4 HA3 -0.00 -0.02 0.33 -0.51 4.01 3.81 2daeA18 SER 5 H -0.00 0.03 0.08 -0.55 8.46 8.03 2daeA18 SER 5 HA -0.00 0.17 0.60 -0.75 4.49 4.51 2daeA18 SER 5 HB2 -0.01 0.06 -0.07 -0.04 3.95 3.89 2daeA18 SER 5 HB3 -0.00 0.14 -0.04 -0.04 3.93 3.98 2daeA18 SER 6 H -0.00 0.03 0.11 -0.55 8.46 8.05 2daeA18 SER 6 HA -0.00 -0.03 0.44 -0.75 4.49 4.15 2daeA18 SER 6 HB2 0.00 -0.11 -0.38 -0.04 3.95 3.42 2daeA18 SER 6 HB3 0.00 0.12 0.24 -0.04 3.93 4.26 2daeA18 GLY 7 H -0.01 0.25 0.17 -0.55 8.43 8.29 2daeA18 GLY 7 HA2 -0.00 0.10 0.49 -0.51 4.01 4.08 2daeA18 GLY 7 HA3 -0.01 0.02 0.25 -0.51 4.01 3.76 2daeA18 GLN 8 H -0.00 0.10 0.06 -0.55 8.47 8.08 2daeA18 GLN 8 HA -0.01 -0.01 0.36 -0.75 4.36 3.95 2daeA18 GLN 8 HB2 -0.03 0.12 -0.35 -0.04 2.15 1.85 2daeA18 GLN 8 HB3 -0.04 0.05 0.08 -0.04 2.02 2.06 2daeA18 GLN 8 HG2 -0.03 -0.01 0.04 -0.04 2.40 2.37 2daeA18 GLN 8 HG3 -0.01 -0.01 0.06 -0.04 2.39 2.38 2daeA18 GLN 8 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.91 2daeA18 GLN 8 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.62 2daeA18 ILE 9 H 0.01 0.07 0.10 -0.55 8.25 7.87 2daeA18 ILE 9 HA 0.04 0.01 0.26 -0.75 4.18 3.74 2daeA18 ILE 9 HB 0.07 0.01 0.10 -0.04 1.89 2.02 2daeA18 ILE 9 HG12 0.04 0.01 0.03 -0.04 1.49 1.53 2daeA18 ILE 9 HG13 0.07 0.03 -0.00 -0.04 1.21 1.27 2daeA18 ILE 9 HG23 0.26 -0.03 -0.21 -0.04 0.93 0.91 2daeA18 ILE 9 HD13 0.05 -0.00 -0.03 -0.04 0.88 0.85 2daeA18 ASP 10 H 0.08 0.12 0.06 -0.55 8.40 8.12 2daeA18 ASP 10 HA 0.04 0.28 1.01 -0.75 4.63 5.21 2daeA18 ASP 10 HB2 0.04 0.24 0.01 -0.04 2.71 2.95 2daeA18 ASP 10 HB3 0.06 -0.05 0.14 -0.04 2.70 2.81 2daeA18 PHE 11 H 0.20 0.33 0.05 -0.55 8.34 8.38 2daeA18 PHE 11 HA 0.01 0.07 0.39 -0.75 4.62 4.34 2daeA18 PHE 11 HB2 -0.01 0.01 0.18 -0.04 3.15 3.29 2daeA18 PHE 11 HB3 -0.02 0.06 -0.02 -0.04 3.06 3.04 2daeA18 PHE 11 HD2 -0.02 -0.06 -0.09 -0.04 7.28 7.07 2daeA18 PHE 11 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.30 2daeA18 PHE 11 HZ -0.02 0.03 -0.02 -0.04 7.32 7.28 2daeA18 GLN 12 H 0.17 0.18 -0.03 -0.55 8.47 8.24 2daeA18 GLN 12 HA 0.14 0.08 0.31 -0.75 4.36 4.14 2daeA18 GLN 12 HB2 0.08 0.02 0.10 -0.04 2.15 2.31 2daeA18 GLN 12 HB3 0.07 0.03 -0.03 -0.04 2.02 2.04 2daeA18 GLN 12 HG2 0.06 0.03 -0.07 -0.04 2.40 2.38 2daeA18 GLN 12 HG3 0.08 0.00 0.06 -0.04 2.39 2.49 2daeA18 GLN 12 HE21 0.05 0.00 0.00 -0.04 6.97 6.98 2daeA18 GLN 12 HE22 0.03 0.04 -0.00 -0.04 7.69 7.72 2daeA18 VAL 13 H 0.10 0.05 -0.66 -0.55 8.24 7.18 2daeA18 VAL 13 HA 0.06 0.09 0.45 -0.75 4.13 3.98 2daeA18 VAL 13 HB 0.06 0.11 -0.01 -0.04 2.12 2.24 2daeA18 VAL 13 HG13 0.04 -0.02 -0.41 -0.04 0.97 0.54 2daeA18 VAL 13 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.84 2daeA18 LEU 14 H 0.10 0.41 0.03 -0.55 8.37 8.36 2daeA18 LEU 14 HA 0.04 0.07 0.44 -0.75 4.35 4.15 2daeA18 LEU 14 HB2 0.03 -0.04 0.03 -0.04 1.64 1.62 2daeA18 LEU 14 HB3 0.07 0.00 0.23 -0.04 1.64 1.90 2daeA18 LEU 14 HG -0.04 0.06 -0.29 -0.04 1.64 1.33 2daeA18 LEU 14 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2daeA18 LEU 14 HD23 -0.33 -0.02 -0.03 -0.04 0.89 0.47 2daeA18 HIS 15 H 0.13 0.91 0.09 -0.55 8.41 8.99 2daeA18 HIS 15 HA -0.03 0.00 0.35 -0.75 4.63 4.20 2daeA18 HIS 15 HB2 -0.01 -0.02 0.01 -0.04 3.26 3.21 2daeA18 HIS 15 HB3 0.01 0.08 0.01 -0.04 3.20 3.26 2daeA18 HIS 15 HD2 -0.04 -0.03 0.02 -0.04 6.97 6.87 2daeA18 HIS 15 HE1 -0.00 0.02 -0.03 -0.04 7.75 7.69 2daeA18 ASP 16 H 0.09 0.40 -0.37 -0.55 8.40 7.97 2daeA18 ASP 16 HA -0.05 0.01 0.30 -0.75 4.63 4.13 2daeA18 ASP 16 HB2 0.04 0.19 0.18 -0.04 2.71 3.08 2daeA18 ASP 16 HB3 0.04 0.08 -0.02 -0.04 2.70 2.76 2daeA18 LEU 17 H 0.07 0.37 -0.72 -0.55 8.37 7.54 2daeA18 LEU 17 HA 0.18 0.05 0.71 -0.75 4.35 4.54 2daeA18 LEU 17 HB2 0.06 0.09 0.25 -0.04 1.64 1.99 2daeA18 LEU 17 HB3 0.12 -0.08 0.02 -0.04 1.64 1.66 2daeA18 LEU 17 HG 0.07 0.14 0.04 -0.04 1.64 1.85 2daeA18 LEU 17 HD13 0.01 0.02 -0.05 -0.04 0.93 0.87 2daeA18 LEU 17 HD23 0.12 0.00 0.08 -0.04 0.89 1.05 2daeA18 ARG 18 H 0.07 0.79 0.20 -0.55 8.46 8.97 2daeA18 ARG 18 HA 0.09 0.11 0.26 -0.75 4.34 4.05 2daeA18 ARG 18 HB2 0.09 0.03 0.13 -0.04 1.90 2.10 2daeA18 ARG 18 HB3 0.05 0.01 -0.03 -0.04 1.80 1.80 2daeA18 ARG 18 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.62 2daeA18 ARG 18 HG3 0.05 -0.09 -0.33 -0.04 1.67 1.25 2daeA18 ARG 18 HD2 0.01 0.08 0.01 -0.04 3.22 3.28 2daeA18 ARG 18 HD3 -0.04 -0.11 0.01 -0.04 3.22 3.04 2daeA18 GLN 19 H -0.05 0.60 -0.26 -0.55 8.47 8.20 2daeA18 GLN 19 HA -0.06 0.00 0.27 -0.75 4.36 3.82 2daeA18 GLN 19 HB2 -0.12 -0.05 0.01 -0.04 2.15 1.95 2daeA18 GLN 19 HB3 -0.20 0.02 0.03 -0.04 2.02 1.83 2daeA18 GLN 19 HG2 -0.06 0.18 -0.06 -0.04 2.40 2.43 2daeA18 GLN 19 HG3 -0.08 0.02 -0.34 -0.04 2.39 1.95 2daeA18 GLN 19 HE21 -0.06 0.01 -0.05 -0.04 6.97 6.83 2daeA18 GLN 19 HE22 -0.05 -0.06 -0.01 -0.04 7.69 7.52 2daeA18 LYS 20 H -0.03 0.22 -0.35 -0.55 8.42 7.72 2daeA18 LYS 20 HA -0.20 0.01 0.49 -0.75 4.32 3.86 2daeA18 LYS 20 HB2 -0.07 0.09 0.20 -0.04 1.87 2.05 2daeA18 LYS 20 HB3 -0.57 -0.08 0.06 -0.04 1.79 1.16 2daeA18 LYS 20 HG2 -0.14 -0.05 0.05 -0.04 1.46 1.28 2daeA18 LYS 20 HG3 -0.08 -0.00 0.04 -0.04 1.46 1.37 2daeA18 LYS 20 HD2 0.01 0.11 0.08 -0.04 1.69 1.86 2daeA18 LYS 20 HD3 -0.05 -0.08 0.03 -0.04 1.68 1.55 2daeA18 LYS 20 HE2 -0.01 -0.09 0.01 -0.04 2.99 2.86 2daeA18 LYS 20 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.90 2daeA18 PHE 21 H 0.12 0.55 -0.34 -0.55 8.34 8.11 2daeA18 PHE 21 HA -0.02 0.13 0.85 -0.75 4.62 4.83 2daeA18 PHE 21 HB2 -0.04 -0.04 -0.03 -0.04 3.15 3.01 2daeA18 PHE 21 HB3 -0.04 -0.08 -0.05 -0.04 3.06 2.85 2daeA18 PHE 21 HD2 -0.02 0.10 -0.11 -0.04 7.28 7.21 2daeA18 PHE 21 HE2 -0.01 -0.02 -0.14 -0.04 7.38 7.17 2daeA18 PHE 21 HZ -0.00 0.03 0.04 -0.04 7.32 7.34 2daeA18 PRO 22 HA 0.02 0.09 0.57 -0.51 4.44 4.62 2daeA18 PRO 22 HB2 -0.01 -0.02 -0.02 -0.04 2.28 2.19 2daeA18 PRO 22 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.04 2daeA18 PRO 22 HG2 -0.02 -0.05 0.05 -0.04 2.03 1.96 2daeA18 PRO 22 HG3 -0.04 0.12 0.06 -0.04 2.03 2.13 2daeA18 PRO 22 HD2 -0.04 -0.00 0.07 -0.04 3.68 3.67 2daeA18 PRO 22 HD3 -0.08 0.29 -0.70 -0.04 3.65 3.13 2daeA18 GLU 23 H 0.02 0.17 -0.13 -0.55 8.60 8.12 2daeA18 GLU 23 HA -0.00 0.16 0.59 -0.75 4.29 4.29 2daeA18 GLU 23 HB2 -0.01 0.00 0.16 -0.04 2.09 2.20 2daeA18 GLU 23 HB3 -0.00 0.00 0.07 -0.04 1.99 2.02 2daeA18 GLU 23 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 2daeA18 GLU 23 HG3 0.05 0.01 -0.09 -0.04 2.34 2.27 2daeA18 VAL 24 H 0.01 0.49 -0.84 -0.55 8.24 7.35 2daeA18 VAL 24 HA -0.06 0.21 0.69 -0.75 4.13 4.22 2daeA18 VAL 24 HB 0.04 0.19 -0.15 -0.04 2.12 2.15 2daeA18 VAL 24 HG13 -0.18 -0.02 -0.21 -0.04 0.97 0.52 2daeA18 VAL 24 HG23 0.07 -0.03 -0.41 -0.04 0.95 0.55 2daeA18 PRO 25 HA -0.04 0.10 0.60 -0.51 4.44 4.58 2daeA18 PRO 25 HB2 -0.05 -0.15 0.08 -0.04 2.28 2.12 2daeA18 PRO 25 HB3 -0.03 0.11 0.09 -0.04 2.02 2.15 2daeA18 PRO 25 HG2 -0.18 -0.02 0.11 -0.04 2.03 1.90 2daeA18 PRO 25 HG3 -0.05 0.17 0.07 -0.04 2.03 2.18 2daeA18 PRO 25 HD2 -0.23 0.10 0.13 -0.04 3.68 3.63 2daeA18 PRO 25 HD3 -0.10 0.27 0.14 -0.04 3.65 3.91 2daeA18 GLU 26 H -0.04 0.31 0.26 -0.55 8.60 8.58 2daeA18 GLU 26 HA -0.06 0.10 0.31 -0.75 4.29 3.89 2daeA18 GLU 26 HB2 -0.05 0.13 0.15 -0.04 2.09 2.27 2daeA18 GLU 26 HB3 -0.05 -0.03 0.17 -0.04 1.99 2.04 2daeA18 GLU 26 HG2 -0.07 -0.11 -0.18 -0.04 2.34 1.95 2daeA18 GLU 26 HG3 -0.13 0.02 -0.03 -0.04 2.34 2.17 2daeA18 VAL 27 H -0.04 0.13 -0.19 -0.55 8.24 7.60 2daeA18 VAL 27 HA -0.02 0.01 0.33 -0.75 4.13 3.69 2daeA18 VAL 27 HB -0.01 0.01 0.09 -0.04 2.12 2.17 2daeA18 VAL 27 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 2daeA18 VAL 27 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 2daeA18 VAL 28 H -0.07 0.35 -0.35 -0.55 8.24 7.63 2daeA18 VAL 28 HA -0.05 0.02 0.47 -0.75 4.13 3.81 2daeA18 VAL 28 HB -0.21 0.20 0.14 -0.04 2.12 2.21 2daeA18 VAL 28 HG13 -0.41 -0.00 -0.15 -0.04 0.97 0.37 2daeA18 VAL 28 HG23 -0.08 -0.01 0.02 -0.04 0.95 0.84 2daeA18 VAL 29 H -0.11 0.41 -0.06 -0.55 8.24 7.93 2daeA18 VAL 29 HA -0.15 0.01 0.30 -0.75 4.13 3.53 2daeA18 VAL 29 HB -0.07 0.05 0.18 -0.04 2.12 2.23 2daeA18 VAL 29 HG13 -0.06 -0.03 -0.10 -0.04 0.97 0.74 2daeA18 VAL 29 HG23 -0.11 0.03 -0.23 -0.04 0.95 0.59 2daeA18 SER 30 H -0.04 0.71 -0.17 -0.55 8.46 8.41 2daeA18 SER 30 HA -0.00 -0.08 0.33 -0.75 4.49 3.99 2daeA18 SER 30 HB2 0.01 -0.08 0.03 -0.04 3.95 3.88 2daeA18 SER 30 HB3 -0.01 0.24 0.12 -0.04 3.93 4.25 2daeA18 ARG 31 H -0.02 0.48 -0.07 -0.55 8.46 8.30 2daeA18 ARG 31 HA 0.00 -0.05 0.31 -0.75 4.34 3.84 2daeA18 ARG 31 HB2 -0.01 0.09 0.21 -0.04 1.90 2.15 2daeA18 ARG 31 HB3 -0.01 0.08 0.03 -0.04 1.80 1.86 2daeA18 ARG 31 HG2 0.01 -0.04 0.03 -0.04 1.67 1.62 2daeA18 ARG 31 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 2daeA18 ARG 31 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 2daeA18 ARG 31 HD3 0.03 0.04 -0.05 -0.04 3.22 3.20 2daeA18 CYS 32 H -0.05 0.52 -0.34 -0.55 8.50 8.08 2daeA18 CYS 32 HA -0.03 0.03 0.36 -0.75 4.58 4.18 2daeA18 CYS 32 HB2 -0.10 0.06 0.09 -0.04 2.97 2.98 2daeA18 CYS 32 HB3 -0.09 0.06 0.12 -0.04 2.97 3.01 2daeA18 MET 33 H -0.03 0.58 0.06 -0.55 8.47 8.53 2daeA18 MET 33 HA -0.01 -0.04 0.42 -0.75 4.52 4.14 2daeA18 MET 33 HB2 0.01 0.16 0.26 -0.04 2.15 2.54 2daeA18 MET 33 HB3 0.02 -0.18 0.04 -0.04 2.03 1.87 2daeA18 MET 33 HG2 -0.02 0.05 0.06 -0.04 2.63 2.68 2daeA18 MET 33 HG3 -0.00 -0.02 -0.06 -0.04 2.56 2.44 2daeA18 MET 33 HE3 0.06 -0.03 0.01 -0.04 2.10 2.10 2daeA18 LEU 34 H 0.00 0.80 -0.04 -0.55 8.37 8.58 2daeA18 LEU 34 HA 0.01 -0.07 0.31 -0.75 4.35 3.84 2daeA18 LEU 34 HB2 0.01 0.14 0.04 -0.04 1.64 1.79 2daeA18 LEU 34 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 2daeA18 LEU 34 HG 0.02 -0.05 -0.07 -0.04 1.64 1.50 2daeA18 LEU 34 HD13 0.02 0.00 -0.03 -0.04 0.93 0.87 2daeA18 LEU 34 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 2daeA18 GLN 35 H -0.00 0.34 -0.89 -0.55 8.47 7.37 2daeA18 GLN 35 HA 0.00 0.10 0.80 -0.75 4.36 4.51 2daeA18 GLN 35 HB2 -0.01 0.18 0.19 -0.04 2.15 2.46 2daeA18 GLN 35 HB3 0.00 -0.08 0.07 -0.04 2.02 1.97 2daeA18 GLN 35 HG2 0.00 -0.06 -0.14 -0.04 2.40 2.16 2daeA18 GLN 35 HG3 0.00 0.03 -0.06 -0.04 2.39 2.32 2daeA18 GLN 35 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.89 2daeA18 GLN 35 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 2daeA18 ASN 36 H -0.00 0.31 0.03 -0.55 8.53 8.32 2daeA18 ASN 36 HA 0.00 0.21 0.82 -0.75 4.76 5.03 2daeA18 ASN 36 HB2 -0.01 -0.11 0.03 -0.04 2.88 2.75 2daeA18 ASN 36 HB3 0.00 -0.15 -0.01 -0.04 2.79 2.59 2daeA18 ASN 36 HD21 -0.01 0.04 -0.07 -0.04 7.03 6.95 2daeA18 ASN 36 HD22 -0.00 -0.04 -0.05 -0.04 7.74 7.61 2daeA18 ASN 37 H 0.00 0.18 -0.51 -0.55 8.53 7.66 2daeA18 ASN 37 HA 0.01 -0.00 0.18 -0.75 4.76 4.19 2daeA18 ASN 37 HB2 0.01 0.07 -0.41 -0.04 2.88 2.50 2daeA18 ASN 37 HB3 0.01 -0.01 0.16 -0.04 2.79 2.90 2daeA18 ASN 37 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.95 2daeA18 ASN 37 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.66 2daeA18 ASN 38 H 0.01 0.58 -0.34 -0.55 8.53 8.23 2daeA18 ASN 38 HA 0.02 -0.13 0.25 -0.75 4.76 4.14 2daeA18 ASN 38 HB2 0.02 0.14 0.23 -0.04 2.88 3.23 2daeA18 ASN 38 HB3 0.03 -0.20 0.03 -0.04 2.79 2.61 2daeA18 ASN 38 HD21 0.01 -0.11 -0.46 -0.04 7.03 6.42 2daeA18 ASN 38 HD22 0.01 0.17 -0.38 -0.04 7.74 7.51 2daeA18 ASN 39 H 0.01 0.12 0.04 -0.55 8.53 8.16 2daeA18 ASN 39 HA 0.02 0.25 0.87 -0.75 4.76 5.14 2daeA18 ASN 39 HB2 0.01 0.36 -0.14 -0.04 2.88 3.07 2daeA18 ASN 39 HB3 0.01 -0.27 -0.22 -0.04 2.79 2.27 2daeA18 ASN 39 HD21 0.01 0.11 -0.04 -0.04 7.03 7.07 2daeA18 ASN 39 HD22 0.01 -0.00 -0.00 -0.04 7.74 7.70 2daeA18 LEU 40 H 0.02 0.14 0.11 -0.55 8.37 8.10 2daeA18 LEU 40 HA 0.04 0.28 0.77 -0.75 4.35 4.69 2daeA18 LEU 40 HB2 0.03 0.03 0.11 -0.04 1.64 1.77 2daeA18 LEU 40 HB3 0.03 -0.09 0.19 -0.04 1.64 1.73 2daeA18 LEU 40 HG 0.05 0.10 0.00 -0.04 1.64 1.76 2daeA18 LEU 40 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 2daeA18 LEU 40 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 2daeA18 ASP 41 H 0.03 0.17 0.16 -0.55 8.40 8.21 2daeA18 ASP 41 HA 0.05 0.13 0.43 -0.75 4.63 4.48 2daeA18 ASP 41 HB2 0.02 -0.03 0.20 -0.04 2.71 2.86 2daeA18 ASP 41 HB3 0.02 0.09 -0.03 -0.04 2.70 2.74 2daeA18 ALA 42 H 0.02 0.11 -0.06 -0.55 8.40 7.92 2daeA18 ALA 42 HA 0.01 0.09 0.26 -0.75 4.34 3.95 2daeA18 ALA 42 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40 2daeA18 CYS 43 H 0.01 -0.03 -1.37 -0.55 8.50 6.57 2daeA18 CYS 43 HA -0.04 0.12 0.59 -0.75 4.58 4.49 2daeA18 CYS 43 HB2 -0.01 0.03 -0.08 -0.04 2.97 2.87 2daeA18 CYS 43 HB3 -0.01 0.14 0.10 -0.04 2.97 3.16 2daeA18 CYS 44 H 0.05 0.98 0.30 -0.55 8.50 9.29 2daeA18 CYS 44 HA 0.22 -0.01 0.35 -0.75 4.58 4.39 2daeA18 CYS 44 HB2 0.18 0.04 0.09 -0.04 2.97 3.23 2daeA18 CYS 44 HB3 0.11 -0.08 0.18 -0.04 2.97 3.15 2daeA18 ALA 45 H 0.06 0.65 -0.11 -0.55 8.40 8.45 2daeA18 ALA 45 HA 0.07 -0.00 0.28 -0.75 4.34 3.93 2daeA18 ALA 45 HB3 0.03 0.02 -0.06 -0.04 1.41 1.36 2daeA18 VAL 46 H -0.00 0.25 -0.36 -0.55 8.24 7.58 2daeA18 VAL 46 HA 0.00 0.01 0.41 -0.75 4.13 3.80 2daeA18 VAL 46 HB -0.05 0.09 0.26 -0.04 2.12 2.38 2daeA18 VAL 46 HG13 -0.03 -0.03 -0.06 -0.04 0.97 0.81 2daeA18 VAL 46 HG23 -0.01 -0.01 0.08 -0.04 0.95 0.97 2daeA18 LEU 47 H -0.16 0.94 0.08 -0.55 8.37 8.68 2daeA18 LEU 47 HA -0.27 -0.08 0.34 -0.75 4.35 3.59 2daeA18 LEU 47 HB2 -0.89 0.07 0.09 -0.04 1.64 0.86 2daeA18 LEU 47 HB3 -1.88 -0.01 -0.07 -0.04 1.64 -0.36 2daeA18 LEU 47 HG -0.36 0.02 -0.04 -0.04 1.64 1.22 2daeA18 LEU 47 HD13 -0.62 -0.03 -0.19 -0.04 0.93 0.05 2daeA18 LEU 47 HD23 -0.45 -0.01 -0.07 -0.04 0.89 0.32 2daeA18 SER 48 H 0.16 1.04 -0.05 -0.55 8.46 9.07 2daeA18 SER 48 HA 0.36 -0.06 0.30 -0.75 4.49 4.34 2daeA18 SER 48 HB2 0.20 -0.10 0.05 -0.04 3.95 4.06 2daeA18 SER 48 HB3 0.13 0.25 0.10 -0.04 3.93 4.37 2daeA18 GLN 49 H 0.05 0.56 -0.62 -0.55 8.47 7.91 2daeA18 GLN 49 HA 0.07 0.06 0.82 -0.75 4.36 4.56 2daeA18 GLN 49 HB2 0.03 0.13 0.24 -0.04 2.15 2.51 2daeA18 GLN 49 HB3 0.04 -0.08 -0.00 -0.04 2.02 1.94 2daeA18 GLN 49 HG2 0.05 0.01 -0.09 -0.04 2.40 2.33 2daeA18 GLN 49 HG3 0.03 -0.05 -0.00 -0.04 2.39 2.33 2daeA18 GLN 49 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.91 2daeA18 GLN 49 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 2daeA18 GLU 50 H 0.01 0.87 0.24 -0.55 8.60 9.17 2daeA18 GLU 50 HA 0.09 0.01 0.32 -0.75 4.29 3.96 2daeA18 GLU 50 HB2 -0.08 -0.02 -0.07 -0.04 2.09 1.89 2daeA18 GLU 50 HB3 -0.08 -0.02 -0.10 -0.04 1.99 1.75 2daeA18 GLU 50 HG2 0.03 0.01 -0.02 -0.04 2.34 2.32 2daeA18 GLU 50 HG3 -0.01 -0.05 -0.07 -0.04 2.34 2.17 2daeA18 SER 51 H 0.01 1.04 -0.16 -0.55 8.46 8.81 2daeA18 SER 51 HA -0.01 -0.01 0.31 -0.75 4.49 4.03 2daeA18 SER 51 HB2 0.14 0.17 -0.03 -0.04 3.95 4.20 2daeA18 SER 51 HB3 0.12 -0.03 -0.07 -0.04 3.93 3.91 2daeA18 THR 52 H 0.12 0.33 -0.14 -0.55 8.28 8.04 2daeA18 THR 52 HA 0.14 -0.16 0.35 -0.75 4.39 3.98 2daeA18 THR 52 HB 0.15 0.01 0.02 -0.04 4.32 4.46 2daeA18 THR 52 HG23 0.20 -0.01 0.10 -0.04 1.22 1.47 2daeA18 ARG 53 H 0.14 0.30 -0.89 -0.55 8.46 7.46 2daeA18 ARG 53 HA 0.06 -0.02 0.32 -0.75 4.34 3.94 2daeA18 ARG 53 HB2 0.14 -0.07 0.15 -0.04 1.90 2.08 2daeA18 ARG 53 HB3 0.27 0.00 0.03 -0.04 1.80 2.06 2daeA18 ARG 53 HG2 0.04 -0.04 0.01 -0.04 1.67 1.63 2daeA18 ARG 53 HG3 0.05 -0.11 -0.01 -0.04 1.67 1.56 2daeA18 ARG 53 HD2 -0.07 -0.10 -0.02 -0.04 3.22 2.99 2daeA18 ARG 53 HD3 -0.15 0.12 -0.06 -0.04 3.22 3.09 2daeA18 TYR 54 H 0.31 0.59 -0.03 -0.55 8.29 8.60 2daeA18 TYR 54 HA -0.01 0.20 0.84 -0.75 4.56 4.84 2daeA18 TYR 54 HB2 -0.02 0.08 0.17 -0.04 3.06 3.25 2daeA18 TYR 54 HB3 -0.03 -0.07 0.08 -0.04 2.98 2.93 2daeA18 TYR 54 HD2 -0.01 0.15 0.00 -0.04 7.15 7.25 2daeA18 TYR 54 HE2 -0.01 -0.06 -0.04 -0.04 6.85 6.70 2daeA18 LEU 55 H 0.07 0.28 -0.12 -0.55 8.37 8.05 2daeA18 LEU 55 HA -0.15 0.13 0.69 -0.75 4.35 4.27 2daeA18 LEU 55 HB2 -0.13 -0.03 0.08 -0.04 1.64 1.52 2daeA18 LEU 55 HB3 -0.81 -0.08 0.13 -0.04 1.64 0.84 2daeA18 LEU 55 HG -0.06 0.03 -0.11 -0.04 1.64 1.46 2daeA18 LEU 55 HD13 0.01 0.02 -0.17 -0.04 0.93 0.75 2daeA18 LEU 55 HD23 -0.22 -0.01 0.00 -0.04 0.89 0.62 2daeA18 TYR 56 H -0.34 0.04 0.09 -0.55 8.29 7.53 2daeA18 TYR 56 HA 0.02 0.03 0.39 -0.75 4.56 4.24 2daeA18 TYR 56 HB2 0.03 0.03 0.24 -0.04 3.06 3.32 2daeA18 TYR 56 HB3 0.02 -0.04 0.17 -0.04 2.98 3.09 2daeA18 TYR 56 HD2 0.02 0.01 0.05 -0.04 7.15 7.20 2daeA18 TYR 56 HE2 0.02 -0.00 0.01 -0.04 6.85 6.84 2daeA18 GLY 57 H 0.03 0.93 -0.18 -0.55 8.43 8.67 2daeA18 GLY 57 HA2 0.05 -0.06 0.75 -0.51 4.01 4.23 2daeA18 GLY 57 HA3 0.03 0.19 0.17 -0.51 4.01 3.89 2daeA18 GLU 58 H 0.02 0.04 0.06 -0.55 8.60 8.17 2daeA18 GLU 58 HA 0.01 -0.08 0.33 -0.75 4.29 3.79 2daeA18 GLU 58 HB2 0.01 -0.00 0.15 -0.04 2.09 2.20 2daeA18 GLU 58 HB3 -0.00 -0.01 -0.01 -0.04 1.99 1.92 2daeA18 GLU 58 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 2daeA18 GLU 58 HG3 0.02 0.01 0.06 -0.04 2.34 2.38 2daeA18 GLY 59 H -0.01 -0.03 0.14 -0.55 8.43 7.99 2daeA18 GLY 59 HA2 -0.02 -0.16 0.45 -0.51 4.01 3.77 2daeA18 GLY 59 HA3 -0.04 0.08 0.61 -0.51 4.01 4.15 2daeA18 ASP 60 H -0.02 0.02 0.12 -0.55 8.40 7.98 2daeA18 ASP 60 HA -0.11 0.36 1.04 -0.75 4.63 5.16 2daeA18 ASP 60 HB2 0.03 0.11 0.09 -0.04 2.71 2.90 2daeA18 ASP 60 HB3 0.02 0.01 0.28 -0.04 2.70 2.96 2daeA18 LEU 61 H -0.05 -0.07 -0.07 -0.55 8.37 7.63 2daeA18 LEU 61 HA -0.03 -0.14 0.40 -0.75 4.35 3.82 2daeA18 LEU 61 HB2 -0.07 0.16 -0.33 -0.04 1.64 1.36 2daeA18 LEU 61 HB3 -0.01 -0.04 0.09 -0.04 1.64 1.64 2daeA18 LEU 61 HG -0.06 -0.04 0.02 -0.04 1.64 1.52 2daeA18 LEU 61 HD13 -0.13 0.03 -0.09 -0.04 0.93 0.70 2daeA18 LEU 61 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 2daeA18 ASN 62 H -0.02 -0.03 0.04 -0.55 8.53 7.98 2daeA18 ASN 62 HA -0.06 -0.06 0.30 -0.75 4.76 4.19 2daeA18 ASN 62 HB2 0.01 0.35 0.08 -0.04 2.88 3.28 2daeA18 ASN 62 HB3 -0.21 -0.11 0.12 -0.04 2.79 2.54 2daeA18 ASN 62 HD21 -0.14 -0.02 0.02 -0.04 7.03 6.85 2daeA18 ASN 62 HD22 -0.06 -0.01 -0.02 -0.04 7.74 7.61 2daeA18 PHE 63 H -0.21 0.03 0.07 -0.55 8.34 7.68 2daeA18 PHE 63 HA -0.00 -0.06 0.36 -0.75 4.62 4.16 2daeA18 PHE 63 HB2 0.00 0.26 -0.40 -0.04 3.15 2.97 2daeA18 PHE 63 HB3 -0.00 0.01 0.10 -0.04 3.06 3.12 2daeA18 PHE 63 HD2 0.00 0.05 -0.00 -0.04 7.28 7.29 2daeA18 PHE 63 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 2daeA18 PHE 63 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27 2daeA18 SER 64 H 0.09 0.07 -0.14 -0.55 8.46 7.93 2daeA18 SER 64 HA 0.07 0.07 0.29 -0.75 4.49 4.17 2daeA18 SER 64 HB2 0.04 0.31 -0.01 -0.04 3.95 4.26 2daeA18 SER 64 HB3 0.03 -0.11 -0.22 -0.04 3.93 3.58 2daeA18 ASP 65 H 0.06 0.18 -0.16 -0.55 8.40 7.94 2daeA18 ASP 65 HA 0.02 0.06 0.39 -0.75 4.63 4.35 2daeA18 ASP 65 HB2 0.03 -0.12 -0.30 -0.04 2.71 2.28 2daeA18 ASP 65 HB3 0.02 0.01 0.01 -0.04 2.70 2.71 2daeA18 ASP 66 H 0.02 0.18 0.04 -0.55 8.40 8.10 2daeA18 ASP 66 HA 0.02 0.03 0.41 -0.75 4.63 4.33 2daeA18 ASP 66 HB2 0.02 -0.04 -0.33 -0.04 2.71 2.32 2daeA18 ASP 66 HB3 0.03 0.10 0.42 -0.04 2.70 3.21 2daeA18 SER 67 H 0.04 0.73 -0.05 -0.55 8.46 8.63 2daeA18 SER 67 HA 0.02 0.07 0.32 -0.75 4.49 4.13 2daeA18 SER 67 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 2daeA18 SER 67 HB3 0.01 0.21 -0.13 -0.04 3.93 3.98 2daeA18 GLY 68 H -0.02 0.21 -0.06 -0.55 8.43 8.02 2daeA18 GLY 68 HA2 -0.03 0.16 0.75 -0.51 4.01 4.39 2daeA18 GLY 68 HA3 -0.05 0.08 0.24 -0.51 4.01 3.76 2daeA18 ILE 69 H -0.07 0.13 -0.03 -0.55 8.25 7.73 2daeA18 ILE 69 HA -0.08 0.04 0.51 -0.75 4.18 3.90 2daeA18 ILE 69 HB -0.04 -0.04 0.08 -0.04 1.89 1.85 2daeA18 ILE 69 HG12 -0.04 0.00 -0.08 -0.04 1.49 1.32 2daeA18 ILE 69 HG13 -0.05 0.10 0.06 -0.04 1.21 1.27 2daeA18 ILE 69 HG23 -0.05 -0.01 0.06 -0.04 0.93 0.89 2daeA18 ILE 69 HD13 -0.02 -0.01 0.00 -0.04 0.88 0.81 2daeA18 SER 70 H -0.11 0.13 0.26 -0.55 8.46 8.20 2daeA18 SER 70 HA -0.20 0.19 0.89 -0.75 4.49 4.62 2daeA18 SER 70 HB2 -0.15 0.12 0.07 -0.04 3.95 3.95 2daeA18 SER 70 HB3 -0.09 0.00 -0.03 -0.04 3.93 3.77 2daeA18 GLY 71 H -0.07 0.13 0.00 -0.55 8.43 7.94 2daeA18 GLY 71 HA2 -0.04 0.27 0.78 -0.51 4.01 4.51 2daeA18 GLY 71 HA3 -0.03 -0.04 0.27 -0.51 4.01 3.70 2daeA18 PRO 72 HA -0.02 -0.01 0.54 -0.51 4.44 4.43 2daeA18 PRO 72 HB2 -0.02 0.10 0.13 -0.04 2.28 2.45 2daeA18 PRO 72 HB3 -0.03 0.00 0.02 -0.04 2.02 1.98 2daeA18 PRO 72 HG2 -0.02 0.06 0.08 -0.04 2.03 2.10 2daeA18 PRO 72 HG3 -0.03 0.02 0.00 -0.04 2.03 1.98 2daeA18 PRO 72 HD2 -0.03 0.17 0.01 -0.04 3.68 3.79 2daeA18 PRO 72 HD3 -0.05 0.02 -0.47 -0.04 3.65 3.11 2daeA18 SER 73 H -0.02 0.19 0.23 -0.55 8.46 8.31 2daeA18 SER 73 HA -0.01 -0.09 0.41 -0.75 4.49 4.04 2daeA18 SER 73 HB2 -0.01 0.29 0.04 -0.04 3.95 4.23 2daeA18 SER 73 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.85 2daeA18 SER 74 H -0.01 0.04 0.04 -0.55 8.46 7.99 2daeA18 SER 74 HA -0.01 0.18 0.54 -0.75 4.49 4.45 2daeA18 SER 74 HB2 -0.01 0.17 -0.25 -0.04 3.95 3.82 2daeA18 SER 74 HB3 -0.01 -0.11 -0.06 -0.04 3.93 3.71 2daeA18 GLY 75 H -0.01 0.15 0.06 -0.55 8.43 8.09 2daeA18 GLY 75 HA2 -0.00 0.29 0.70 -0.51 4.01 4.49 2daeA18 GLY 75 HA3 -0.00 0.07 0.18 -0.51 4.01 3.75