============================================================================= 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 13.576 2.015 -2.160 -99.200 -91.000 HIS 15 0.900 10.259 10.355 0.550 -99.200 -91.000 PHE 21 1.000 -1.877 6.180 2.028 -99.200 -91.000 TYR 54 0.840 -3.745 -4.339 5.950 -99.200 -91.000 TYR 56 0.840 -11.458 1.082 12.283 -99.200 -91.000 PHE 63 1.000 -0.977 0.791 18.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daeA6 GLY 1 HA2 -0.00 0.01 0.15 -0.51 4.01 3.66 2daeA6 GLY 1 HA3 -0.01 -0.10 0.17 -0.51 4.01 3.56 2daeA6 SER 2 H -0.01 0.02 0.05 -0.55 8.46 7.97 2daeA6 SER 2 HA -0.00 0.14 0.44 -0.75 4.49 4.31 2daeA6 SER 2 HB2 -0.01 -0.13 0.09 -0.04 3.95 3.86 2daeA6 SER 2 HB3 -0.00 0.07 -0.17 -0.04 3.93 3.78 2daeA6 SER 3 H -0.00 -0.02 -0.04 -0.55 8.46 7.86 2daeA6 SER 3 HA -0.00 -0.10 0.31 -0.75 4.49 3.94 2daeA6 SER 3 HB2 -0.00 -0.04 0.04 -0.04 3.95 3.91 2daeA6 SER 3 HB3 -0.00 0.01 -0.09 -0.04 3.93 3.80 2daeA6 GLY 4 H -0.00 -0.09 -0.19 -0.55 8.43 7.60 2daeA6 GLY 4 HA2 -0.00 -0.02 0.28 -0.51 4.01 3.76 2daeA6 GLY 4 HA3 -0.00 0.25 0.56 -0.51 4.01 4.31 2daeA6 SER 5 H -0.00 0.05 0.08 -0.55 8.46 8.04 2daeA6 SER 5 HA -0.00 -0.06 0.42 -0.75 4.49 4.10 2daeA6 SER 5 HB2 0.00 0.09 0.07 -0.04 3.95 4.07 2daeA6 SER 5 HB3 0.00 -0.05 0.03 -0.04 3.93 3.87 2daeA6 SER 6 H -0.00 -0.03 0.06 -0.55 8.46 7.94 2daeA6 SER 6 HA -0.00 0.04 0.28 -0.75 4.49 4.05 2daeA6 SER 6 HB2 -0.01 0.06 0.03 -0.04 3.95 3.99 2daeA6 SER 6 HB3 -0.01 -0.08 0.08 -0.04 3.93 3.88 2daeA6 GLY 7 H -0.01 -0.01 0.04 -0.55 8.43 7.91 2daeA6 GLY 7 HA2 0.00 0.26 0.81 -0.51 4.01 4.57 2daeA6 GLY 7 HA3 -0.00 -0.06 0.37 -0.51 4.01 3.80 2daeA6 GLN 8 H -0.00 0.08 0.07 -0.55 8.47 8.07 2daeA6 GLN 8 HA -0.00 -0.04 0.39 -0.75 4.36 3.95 2daeA6 GLN 8 HB2 -0.02 0.23 -0.12 -0.04 2.15 2.19 2daeA6 GLN 8 HB3 -0.04 0.02 0.06 -0.04 2.02 2.02 2daeA6 GLN 8 HG2 -0.02 -0.00 0.05 -0.04 2.40 2.39 2daeA6 GLN 8 HG3 -0.01 -0.08 -0.11 -0.04 2.39 2.14 2daeA6 GLN 8 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.91 2daeA6 GLN 8 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 2daeA6 ILE 9 H 0.02 0.06 0.09 -0.55 8.25 7.87 2daeA6 ILE 9 HA 0.05 0.01 0.26 -0.75 4.18 3.75 2daeA6 ILE 9 HB 0.08 0.01 0.09 -0.04 1.89 2.03 2daeA6 ILE 9 HG12 0.05 0.01 0.03 -0.04 1.49 1.53 2daeA6 ILE 9 HG13 0.08 0.03 0.00 -0.04 1.21 1.28 2daeA6 ILE 9 HG23 0.28 -0.03 -0.22 -0.04 0.93 0.92 2daeA6 ILE 9 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.86 2daeA6 ASP 10 H 0.09 0.11 0.06 -0.55 8.40 8.11 2daeA6 ASP 10 HA 0.07 0.29 0.98 -0.75 4.63 5.21 2daeA6 ASP 10 HB2 0.04 0.26 0.01 -0.04 2.71 2.98 2daeA6 ASP 10 HB3 0.06 -0.05 0.14 -0.04 2.70 2.81 2daeA6 PHE 11 H 0.26 0.34 0.04 -0.55 8.34 8.43 2daeA6 PHE 11 HA 0.03 0.08 0.39 -0.75 4.62 4.36 2daeA6 PHE 11 HB2 0.02 0.03 0.16 -0.04 3.15 3.32 2daeA6 PHE 11 HB3 0.02 0.06 -0.03 -0.04 3.06 3.07 2daeA6 PHE 11 HD2 0.00 -0.05 -0.10 -0.04 7.28 7.09 2daeA6 PHE 11 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.31 2daeA6 PHE 11 HZ -0.00 0.03 -0.02 -0.04 7.32 7.28 2daeA6 GLN 12 H 0.18 0.17 -0.05 -0.55 8.47 8.23 2daeA6 GLN 12 HA 0.15 0.08 0.32 -0.75 4.36 4.16 2daeA6 GLN 12 HB2 0.09 0.02 0.10 -0.04 2.15 2.31 2daeA6 GLN 12 HB3 0.07 0.04 -0.03 -0.04 2.02 2.05 2daeA6 GLN 12 HG2 0.04 0.03 -0.07 -0.04 2.40 2.36 2daeA6 GLN 12 HG3 0.08 -0.00 0.06 -0.04 2.39 2.49 2daeA6 GLN 12 HE21 0.03 0.00 -0.03 -0.04 6.97 6.93 2daeA6 GLN 12 HE22 0.03 0.03 -0.01 -0.04 7.69 7.69 2daeA6 VAL 13 H 0.09 0.06 -0.56 -0.55 8.24 7.28 2daeA6 VAL 13 HA 0.04 0.07 0.42 -0.75 4.13 3.90 2daeA6 VAL 13 HB 0.06 0.09 -0.00 -0.04 2.12 2.22 2daeA6 VAL 13 HG13 0.03 -0.04 -0.34 -0.04 0.97 0.58 2daeA6 VAL 13 HG23 0.03 0.00 -0.10 -0.04 0.95 0.85 2daeA6 LEU 14 H 0.09 0.37 -0.10 -0.55 8.37 8.19 2daeA6 LEU 14 HA 0.03 0.05 0.45 -0.75 4.35 4.13 2daeA6 LEU 14 HB2 0.01 -0.05 0.04 -0.04 1.64 1.60 2daeA6 LEU 14 HB3 0.03 -0.00 0.24 -0.04 1.64 1.87 2daeA6 LEU 14 HG -0.07 0.06 -0.35 -0.04 1.64 1.24 2daeA6 LEU 14 HD13 -0.05 0.00 -0.05 -0.04 0.93 0.79 2daeA6 LEU 14 HD23 -0.38 -0.03 -0.02 -0.04 0.89 0.42 2daeA6 HIS 15 H 0.11 0.93 0.12 -0.55 8.41 9.02 2daeA6 HIS 15 HA -0.05 0.01 0.31 -0.75 4.63 4.15 2daeA6 HIS 15 HB2 -0.03 -0.04 0.03 -0.04 3.26 3.18 2daeA6 HIS 15 HB3 0.01 0.06 0.08 -0.04 3.20 3.30 2daeA6 HIS 15 HD2 -0.02 -0.04 -0.10 -0.04 6.97 6.77 2daeA6 HIS 15 HE1 0.00 0.00 -0.05 -0.04 7.75 7.66 2daeA6 ASP 16 H -0.01 0.41 -0.26 -0.55 8.40 7.99 2daeA6 ASP 16 HA -0.21 -0.00 0.28 -0.75 4.63 3.95 2daeA6 ASP 16 HB2 -0.04 0.10 0.14 -0.04 2.71 2.87 2daeA6 ASP 16 HB3 -0.00 0.14 0.03 -0.04 2.70 2.82 2daeA6 LEU 17 H 0.05 0.41 -0.48 -0.55 8.37 7.81 2daeA6 LEU 17 HA 0.14 -0.02 0.62 -0.75 4.35 4.34 2daeA6 LEU 17 HB2 0.09 0.08 0.17 -0.04 1.64 1.94 2daeA6 LEU 17 HB3 0.26 -0.07 0.03 -0.04 1.64 1.81 2daeA6 LEU 17 HG 0.07 0.08 0.10 -0.04 1.64 1.85 2daeA6 LEU 17 HD13 0.02 -0.04 0.00 -0.04 0.93 0.87 2daeA6 LEU 17 HD23 0.16 0.01 0.02 -0.04 0.89 1.03 2daeA6 ARG 18 H 0.07 0.77 0.13 -0.55 8.46 8.88 2daeA6 ARG 18 HA 0.06 0.08 0.14 -0.75 4.34 3.87 2daeA6 ARG 18 HB2 0.16 0.10 0.12 -0.04 1.90 2.24 2daeA6 ARG 18 HB3 0.04 -0.03 -0.03 -0.04 1.80 1.75 2daeA6 ARG 18 HG2 0.01 0.02 -0.25 -0.04 1.67 1.41 2daeA6 ARG 18 HG3 -0.05 -0.11 -0.12 -0.04 1.67 1.35 2daeA6 ARG 18 HD2 -0.08 -0.12 -0.02 -0.04 3.22 2.96 2daeA6 ARG 18 HD3 -0.03 0.05 0.03 -0.04 3.22 3.23 2daeA6 GLN 19 H 0.03 0.30 -0.93 -0.55 8.47 7.33 2daeA6 GLN 19 HA 0.00 0.05 0.53 -0.75 4.36 4.20 2daeA6 GLN 19 HB2 -0.07 0.18 0.06 -0.04 2.15 2.28 2daeA6 GLN 19 HB3 -0.06 -0.04 -0.05 -0.04 2.02 1.83 2daeA6 GLN 19 HG2 0.09 -0.03 -0.14 -0.04 2.40 2.27 2daeA6 GLN 19 HG3 -0.06 -0.05 -0.07 -0.04 2.39 2.16 2daeA6 GLN 19 HE21 -0.04 0.00 -0.03 -0.04 6.97 6.86 2daeA6 GLN 19 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.59 2daeA6 LYS 20 H -0.07 0.22 0.12 -0.55 8.42 8.14 2daeA6 LYS 20 HA -0.28 0.01 0.51 -0.75 4.32 3.81 2daeA6 LYS 20 HB2 -0.22 -0.00 0.24 -0.04 1.87 1.84 2daeA6 LYS 20 HB3 -0.88 -0.06 0.07 -0.04 1.79 0.87 2daeA6 LYS 20 HG2 -0.20 -0.04 0.06 -0.04 1.46 1.25 2daeA6 LYS 20 HG3 -0.13 0.02 0.09 -0.04 1.46 1.40 2daeA6 LYS 20 HD2 -0.01 0.07 0.00 -0.04 1.69 1.72 2daeA6 LYS 20 HD3 -0.04 -0.07 0.02 -0.04 1.68 1.55 2daeA6 LYS 20 HE2 -0.07 0.01 0.02 -0.04 2.99 2.91 2daeA6 LYS 20 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2daeA6 PHE 21 H 0.06 1.02 -0.16 -0.55 8.34 8.70 2daeA6 PHE 21 HA -0.03 0.15 0.86 -0.75 4.62 4.84 2daeA6 PHE 21 HB2 -0.04 -0.02 -0.00 -0.04 3.15 3.04 2daeA6 PHE 21 HB3 -0.06 -0.09 0.02 -0.04 3.06 2.89 2daeA6 PHE 21 HD2 -0.04 0.00 -0.07 -0.04 7.28 7.14 2daeA6 PHE 21 HE2 -0.02 -0.04 -0.04 -0.04 7.38 7.24 2daeA6 PHE 21 HZ -0.02 -0.02 0.02 -0.04 7.32 7.26 2daeA6 PRO 22 HA 0.02 0.13 0.61 -0.51 4.44 4.68 2daeA6 PRO 22 HB2 -0.01 -0.09 -0.01 -0.04 2.28 2.14 2daeA6 PRO 22 HB3 -0.00 0.11 0.18 -0.04 2.02 2.27 2daeA6 PRO 22 HG2 -0.03 -0.09 0.06 -0.04 2.03 1.93 2daeA6 PRO 22 HG3 -0.03 0.15 0.10 -0.04 2.03 2.20 2daeA6 PRO 22 HD2 -0.04 -0.03 0.04 -0.04 3.68 3.61 2daeA6 PRO 22 HD3 -0.08 0.31 -0.86 -0.04 3.65 2.98 2daeA6 GLU 23 H 0.00 0.12 -0.05 -0.55 8.60 8.12 2daeA6 GLU 23 HA -0.03 0.06 0.38 -0.75 4.29 3.94 2daeA6 GLU 23 HB2 -0.06 0.01 -0.03 -0.04 2.09 1.97 2daeA6 GLU 23 HB3 -0.04 0.00 0.07 -0.04 1.99 1.98 2daeA6 GLU 23 HG2 0.02 -0.07 0.06 -0.04 2.34 2.31 2daeA6 GLU 23 HG3 0.00 0.02 -0.10 -0.04 2.34 2.22 2daeA6 VAL 24 H 0.03 -0.03 -0.29 -0.55 8.24 7.41 2daeA6 VAL 24 HA -0.07 0.05 0.25 -0.75 4.13 3.61 2daeA6 VAL 24 HB 0.03 0.13 -0.10 -0.04 2.12 2.13 2daeA6 VAL 24 HG13 -0.21 -0.01 -0.19 -0.04 0.97 0.52 2daeA6 VAL 24 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.90 2daeA6 PRO 25 HA -0.03 0.17 0.60 -0.51 4.44 4.67 2daeA6 PRO 25 HB2 -0.01 -0.19 0.05 -0.04 2.28 2.09 2daeA6 PRO 25 HB3 -0.00 0.12 0.11 -0.04 2.02 2.20 2daeA6 PRO 25 HG2 -0.05 -0.05 0.10 -0.04 2.03 1.99 2daeA6 PRO 25 HG3 0.04 0.12 0.06 -0.04 2.03 2.21 2daeA6 PRO 25 HD2 -0.23 0.05 0.12 -0.04 3.68 3.59 2daeA6 PRO 25 HD3 -0.08 0.20 0.14 -0.04 3.65 3.87 2daeA6 GLU 26 H -0.03 0.32 0.21 -0.55 8.60 8.55 2daeA6 GLU 26 HA -0.05 0.10 0.30 -0.75 4.29 3.89 2daeA6 GLU 26 HB2 -0.05 0.17 0.15 -0.04 2.09 2.32 2daeA6 GLU 26 HB3 -0.04 -0.05 0.13 -0.04 1.99 1.99 2daeA6 GLU 26 HG2 -0.05 -0.14 -0.06 -0.04 2.34 2.05 2daeA6 GLU 26 HG3 -0.09 0.05 -0.00 -0.04 2.34 2.26 2daeA6 VAL 27 H -0.02 0.15 -0.15 -0.55 8.24 7.67 2daeA6 VAL 27 HA -0.00 0.01 0.31 -0.75 4.13 3.69 2daeA6 VAL 27 HB 0.00 0.02 0.08 -0.04 2.12 2.18 2daeA6 VAL 27 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 2daeA6 VAL 27 HG23 0.01 0.01 -0.13 -0.04 0.95 0.81 2daeA6 VAL 28 H -0.03 0.22 -0.44 -0.55 8.24 7.45 2daeA6 VAL 28 HA -0.01 0.02 0.40 -0.75 4.13 3.79 2daeA6 VAL 28 HB -0.13 0.24 0.13 -0.04 2.12 2.32 2daeA6 VAL 28 HG13 -0.27 -0.00 -0.15 -0.04 0.97 0.50 2daeA6 VAL 28 HG23 0.10 -0.02 -0.00 -0.04 0.95 0.99 2daeA6 VAL 29 H -0.08 0.45 -0.05 -0.55 8.24 8.01 2daeA6 VAL 29 HA -0.13 0.02 0.33 -0.75 4.13 3.59 2daeA6 VAL 29 HB -0.06 0.01 0.18 -0.04 2.12 2.21 2daeA6 VAL 29 HG13 -0.06 -0.04 -0.09 -0.04 0.97 0.73 2daeA6 VAL 29 HG23 -0.11 0.04 -0.23 -0.04 0.95 0.60 2daeA6 SER 30 H -0.03 0.75 -0.05 -0.55 8.46 8.58 2daeA6 SER 30 HA 0.00 -0.09 0.31 -0.75 4.49 3.96 2daeA6 SER 30 HB2 0.02 -0.07 0.03 -0.04 3.95 3.88 2daeA6 SER 30 HB3 -0.00 0.20 0.09 -0.04 3.93 4.17 2daeA6 ARG 31 H -0.01 0.50 -0.11 -0.55 8.46 8.29 2daeA6 ARG 31 HA 0.00 -0.06 0.28 -0.75 4.34 3.81 2daeA6 ARG 31 HB2 0.00 0.08 0.15 -0.04 1.90 2.09 2daeA6 ARG 31 HB3 -0.00 0.14 0.01 -0.04 1.80 1.90 2daeA6 ARG 31 HG2 0.00 -0.02 0.01 -0.04 1.67 1.63 2daeA6 ARG 31 HG3 0.01 -0.05 0.04 -0.04 1.67 1.63 2daeA6 ARG 31 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 2daeA6 ARG 31 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 2daeA6 CYS 32 H -0.04 0.51 -0.56 -0.55 8.50 7.86 2daeA6 CYS 32 HA -0.03 0.02 0.45 -0.75 4.58 4.26 2daeA6 CYS 32 HB2 -0.08 0.06 0.11 -0.04 2.97 3.03 2daeA6 CYS 32 HB3 -0.08 0.03 0.18 -0.04 2.97 3.07 2daeA6 MET 33 H -0.03 0.56 0.16 -0.55 8.47 8.62 2daeA6 MET 33 HA -0.01 -0.06 0.37 -0.75 4.52 4.06 2daeA6 MET 33 HB2 0.01 0.08 0.20 -0.04 2.15 2.40 2daeA6 MET 33 HB3 0.02 -0.13 0.03 -0.04 2.03 1.91 2daeA6 MET 33 HG2 -0.01 0.03 0.03 -0.04 2.63 2.64 2daeA6 MET 33 HG3 -0.02 0.17 -0.08 -0.04 2.56 2.58 2daeA6 MET 33 HE3 0.04 -0.10 -0.04 -0.04 2.10 1.96 2daeA6 LEU 34 H 0.00 0.66 -0.10 -0.55 8.37 8.40 2daeA6 LEU 34 HA 0.01 -0.05 0.28 -0.75 4.35 3.84 2daeA6 LEU 34 HB2 0.01 0.09 -0.04 -0.04 1.64 1.65 2daeA6 LEU 34 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 2daeA6 LEU 34 HG 0.02 -0.08 -0.06 -0.04 1.64 1.48 2daeA6 LEU 34 HD13 0.01 0.00 -0.04 -0.04 0.93 0.87 2daeA6 LEU 34 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.82 2daeA6 GLN 35 H -0.01 0.26 -1.01 -0.55 8.47 7.17 2daeA6 GLN 35 HA -0.00 0.08 0.73 -0.75 4.36 4.41 2daeA6 GLN 35 HB2 -0.01 0.18 0.32 -0.04 2.15 2.61 2daeA6 GLN 35 HB3 -0.01 -0.09 0.01 -0.04 2.02 1.89 2daeA6 GLN 35 HG2 0.00 -0.05 0.05 -0.04 2.40 2.36 2daeA6 GLN 35 HG3 -0.00 0.09 0.03 -0.04 2.39 2.47 2daeA6 GLN 35 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 2daeA6 GLN 35 HE22 0.00 -0.04 -0.00 -0.04 7.69 7.61 2daeA6 ASN 36 H -0.01 0.58 0.17 -0.55 8.53 8.72 2daeA6 ASN 36 HA -0.00 0.15 0.63 -0.75 4.76 4.79 2daeA6 ASN 36 HB2 -0.01 -0.10 -0.01 -0.04 2.88 2.72 2daeA6 ASN 36 HB3 -0.01 -0.12 0.05 -0.04 2.79 2.68 2daeA6 ASN 36 HD21 -0.01 0.01 -0.09 -0.04 7.03 6.89 2daeA6 ASN 36 HD22 -0.01 0.03 -0.06 -0.04 7.74 7.66 2daeA6 ASN 37 H 0.00 0.20 -0.97 -0.55 8.53 7.21 2daeA6 ASN 37 HA 0.00 0.01 0.17 -0.75 4.76 4.19 2daeA6 ASN 37 HB2 0.00 0.05 -0.11 -0.04 2.88 2.78 2daeA6 ASN 37 HB3 0.00 -0.01 0.09 -0.04 2.79 2.84 2daeA6 ASN 37 HD21 0.00 -0.02 0.00 -0.04 7.03 6.98 2daeA6 ASN 37 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.69 2daeA6 ASN 38 H 0.01 0.64 -0.30 -0.55 8.53 8.33 2daeA6 ASN 38 HA 0.01 -0.17 0.25 -0.75 4.76 4.10 2daeA6 ASN 38 HB2 0.02 0.14 0.13 -0.04 2.88 3.12 2daeA6 ASN 38 HB3 0.03 -0.17 0.01 -0.04 2.79 2.62 2daeA6 ASN 38 HD21 0.03 -0.12 -0.21 -0.04 7.03 6.68 2daeA6 ASN 38 HD22 0.02 -0.03 -0.37 -0.04 7.74 7.33 2daeA6 ASN 39 H 0.00 0.05 0.01 -0.55 8.53 8.05 2daeA6 ASN 39 HA 0.01 0.29 0.99 -0.75 4.76 5.29 2daeA6 ASN 39 HB2 -0.00 0.26 -0.04 -0.04 2.88 3.05 2daeA6 ASN 39 HB3 -0.00 -0.37 -0.15 -0.04 2.79 2.23 2daeA6 ASN 39 HD21 -0.00 0.09 -0.01 -0.04 7.03 7.07 2daeA6 ASN 39 HD22 0.00 -0.02 0.00 -0.04 7.74 7.68 2daeA6 LEU 40 H 0.01 0.13 0.14 -0.55 8.37 8.10 2daeA6 LEU 40 HA 0.03 0.29 0.77 -0.75 4.35 4.69 2daeA6 LEU 40 HB2 0.02 0.05 0.11 -0.04 1.64 1.77 2daeA6 LEU 40 HB3 0.02 -0.12 0.21 -0.04 1.64 1.70 2daeA6 LEU 40 HG 0.02 0.12 0.06 -0.04 1.64 1.81 2daeA6 LEU 40 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2daeA6 LEU 40 HD23 0.03 0.01 -0.16 -0.04 0.89 0.72 2daeA6 ASP 41 H 0.02 0.16 0.16 -0.55 8.40 8.20 2daeA6 ASP 41 HA 0.04 0.15 0.43 -0.75 4.63 4.50 2daeA6 ASP 41 HB2 0.01 -0.04 0.20 -0.04 2.71 2.84 2daeA6 ASP 41 HB3 0.02 0.07 -0.02 -0.04 2.70 2.72 2daeA6 ALA 42 H 0.01 0.10 -0.05 -0.55 8.40 7.91 2daeA6 ALA 42 HA -0.00 0.07 0.30 -0.75 4.34 3.96 2daeA6 ALA 42 HB3 -0.00 0.04 0.01 -0.04 1.41 1.42 2daeA6 CYS 43 H -0.01 0.02 -0.85 -0.55 8.50 7.11 2daeA6 CYS 43 HA -0.07 0.05 0.35 -0.75 4.58 4.16 2daeA6 CYS 43 HB2 -0.02 0.13 -0.05 -0.04 2.97 2.99 2daeA6 CYS 43 HB3 -0.05 0.10 -0.04 -0.04 2.97 2.94 2daeA6 CYS 44 H 0.02 0.50 -0.03 -0.55 8.50 8.43 2daeA6 CYS 44 HA 0.07 0.00 0.36 -0.75 4.58 4.26 2daeA6 CYS 44 HB2 0.18 0.02 0.11 -0.04 2.97 3.24 2daeA6 CYS 44 HB3 0.09 -0.04 0.31 -0.04 2.97 3.29 2daeA6 ALA 45 H 0.02 0.65 -0.05 -0.55 8.40 8.47 2daeA6 ALA 45 HA 0.05 0.01 0.36 -0.75 4.34 3.99 2daeA6 ALA 45 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 2daeA6 VAL 46 H -0.04 0.47 -0.04 -0.55 8.24 8.08 2daeA6 VAL 46 HA -0.04 -0.03 0.33 -0.75 4.13 3.64 2daeA6 VAL 46 HB -0.08 0.08 0.16 -0.04 2.12 2.23 2daeA6 VAL 46 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.79 2daeA6 VAL 46 HG23 -0.03 0.05 0.07 -0.04 0.95 1.00 2daeA6 LEU 47 H -0.25 0.89 -0.40 -0.55 8.37 8.06 2daeA6 LEU 47 HA -0.35 -0.07 0.43 -0.75 4.35 3.60 2daeA6 LEU 47 HB2 -1.17 0.17 0.23 -0.04 1.64 0.83 2daeA6 LEU 47 HB3 -1.71 -0.10 -0.01 -0.04 1.64 -0.22 2daeA6 LEU 47 HG -0.35 0.02 -0.00 -0.04 1.64 1.27 2daeA6 LEU 47 HD13 -0.44 -0.08 -0.26 -0.04 0.93 0.12 2daeA6 LEU 47 HD23 -0.36 -0.04 -0.06 -0.04 0.89 0.40 2daeA6 SER 48 H -0.11 1.03 0.25 -0.55 8.46 9.09 2daeA6 SER 48 HA 0.31 -0.04 0.38 -0.75 4.49 4.38 2daeA6 SER 48 HB2 0.08 -0.03 0.11 -0.04 3.95 4.07 2daeA6 SER 48 HB3 0.16 -0.07 0.07 -0.04 3.93 4.05 2daeA6 GLN 49 H -0.00 0.65 -0.11 -0.55 8.47 8.47 2daeA6 GLN 49 HA 0.03 0.01 0.43 -0.75 4.36 4.08 2daeA6 GLN 49 HB2 0.02 -0.03 0.00 -0.04 2.15 2.09 2daeA6 GLN 49 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 2daeA6 GLN 49 HG2 -0.02 0.12 0.04 -0.04 2.40 2.50 2daeA6 GLN 49 HG3 -0.01 0.13 0.03 -0.04 2.39 2.50 2daeA6 GLN 49 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 2daeA6 GLN 49 HE22 0.01 0.02 -0.06 -0.04 7.69 7.62 2daeA6 GLU 50 H -0.05 0.81 -0.06 -0.55 8.60 8.75 2daeA6 GLU 50 HA 0.07 -0.04 0.40 -0.75 4.29 3.97 2daeA6 GLU 50 HB2 -0.17 0.07 0.31 -0.04 2.09 2.27 2daeA6 GLU 50 HB3 -0.22 -0.11 -0.03 -0.04 1.99 1.59 2daeA6 GLU 50 HG2 -0.02 0.03 0.08 -0.04 2.34 2.39 2daeA6 GLU 50 HG3 -0.08 -0.09 -0.09 -0.04 2.34 2.04 2daeA6 SER 51 H -0.07 1.16 0.06 -0.55 8.46 9.07 2daeA6 SER 51 HA -0.05 -0.06 0.32 -0.75 4.49 3.94 2daeA6 SER 51 HB2 0.06 -0.01 0.08 -0.04 3.95 4.04 2daeA6 SER 51 HB3 0.10 0.17 0.18 -0.04 3.93 4.33 2daeA6 THR 52 H 0.10 0.42 -0.13 -0.55 8.28 8.13 2daeA6 THR 52 HA 0.26 -0.03 0.35 -0.75 4.39 4.22 2daeA6 THR 52 HB 0.07 0.20 0.14 -0.04 4.32 4.69 2daeA6 THR 52 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.10 2daeA6 ARG 53 H 0.15 0.42 -0.36 -0.55 8.46 8.12 2daeA6 ARG 53 HA 0.11 0.01 0.40 -0.75 4.34 4.11 2daeA6 ARG 53 HB2 0.16 0.07 0.24 -0.04 1.90 2.32 2daeA6 ARG 53 HB3 0.29 -0.05 0.04 -0.04 1.80 2.04 2daeA6 ARG 53 HG2 0.05 -0.02 0.07 -0.04 1.67 1.73 2daeA6 ARG 53 HG3 0.06 -0.07 0.03 -0.04 1.67 1.65 2daeA6 ARG 53 HD2 -0.08 -0.05 -0.05 -0.04 3.22 3.00 2daeA6 ARG 53 HD3 0.01 0.11 0.17 -0.04 3.22 3.47 2daeA6 TYR 54 H 0.42 0.58 -0.03 -0.55 8.29 8.72 2daeA6 TYR 54 HA 0.01 0.00 0.55 -0.75 4.56 4.37 2daeA6 TYR 54 HB2 0.00 0.12 0.12 -0.04 3.06 3.26 2daeA6 TYR 54 HB3 -0.02 -0.07 -0.02 -0.04 2.98 2.84 2daeA6 TYR 54 HD2 -0.01 0.13 -0.03 -0.04 7.15 7.20 2daeA6 TYR 54 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.72 2daeA6 LEU 55 H 0.20 0.63 -0.07 -0.55 8.37 8.59 2daeA6 LEU 55 HA -0.08 0.02 0.44 -0.75 4.35 3.98 2daeA6 LEU 55 HB2 0.19 -0.00 -0.10 -0.04 1.64 1.68 2daeA6 LEU 55 HB3 0.00 -0.02 0.00 -0.04 1.64 1.58 2daeA6 LEU 55 HG 0.01 -0.04 -0.09 -0.04 1.64 1.48 2daeA6 LEU 55 HD13 0.10 -0.02 -0.05 -0.04 0.93 0.91 2daeA6 LEU 55 HD23 -0.15 0.00 0.05 -0.04 0.89 0.75 2daeA6 TYR 56 H 0.18 0.25 -0.80 -0.55 8.29 7.37 2daeA6 TYR 56 HA 0.02 0.07 0.64 -0.75 4.56 4.54 2daeA6 TYR 56 HB2 0.02 0.10 0.14 -0.04 3.06 3.27 2daeA6 TYR 56 HB3 0.01 -0.09 0.07 -0.04 2.98 2.94 2daeA6 TYR 56 HD2 0.03 0.08 -0.07 -0.04 7.15 7.15 2daeA6 TYR 56 HE2 0.03 -0.07 -0.01 -0.04 6.85 6.75 2daeA6 GLY 57 H 0.01 0.31 0.01 -0.55 8.43 8.21 2daeA6 GLY 57 HA2 0.02 -0.04 0.28 -0.51 4.01 3.76 2daeA6 GLY 57 HA3 -0.01 0.10 0.67 -0.51 4.01 4.26 2daeA6 GLU 58 H -0.09 0.10 0.10 -0.55 8.60 8.17 2daeA6 GLU 58 HA -0.09 -0.10 0.41 -0.75 4.29 3.76 2daeA6 GLU 58 HB2 -0.05 0.06 -0.29 -0.04 2.09 1.77 2daeA6 GLU 58 HB3 -0.02 0.17 0.18 -0.04 1.99 2.27 2daeA6 GLU 58 HG2 -0.03 0.01 -0.05 -0.04 2.34 2.23 2daeA6 GLU 58 HG3 -0.06 -0.07 -0.03 -0.04 2.34 2.14 2daeA6 GLY 59 H -0.04 0.06 0.06 -0.55 8.43 7.96 2daeA6 GLY 59 HA2 -0.01 0.12 0.41 -0.51 4.01 4.01 2daeA6 GLY 59 HA3 -0.02 -0.04 0.39 -0.51 4.01 3.83 2daeA6 ASP 60 H -0.01 1.00 0.33 -0.55 8.40 9.18 2daeA6 ASP 60 HA 0.00 -0.03 0.37 -0.75 4.63 4.21 2daeA6 ASP 60 HB2 -0.00 0.17 -0.22 -0.04 2.71 2.61 2daeA6 ASP 60 HB3 0.00 0.05 -0.30 -0.04 2.70 2.41 2daeA6 LEU 61 H 0.01 0.00 0.09 -0.55 8.37 7.92 2daeA6 LEU 61 HA 0.02 0.17 0.58 -0.75 4.35 4.37 2daeA6 LEU 61 HB2 0.01 -0.12 0.24 -0.04 1.64 1.73 2daeA6 LEU 61 HB3 0.01 0.11 0.15 -0.04 1.64 1.87 2daeA6 LEU 61 HG 0.01 -0.03 0.02 -0.04 1.64 1.59 2daeA6 LEU 61 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 2daeA6 LEU 61 HD23 0.00 0.02 0.02 -0.04 0.89 0.90 2daeA6 ASN 62 H 0.03 -0.04 0.09 -0.55 8.53 8.07 2daeA6 ASN 62 HA 0.06 -0.12 0.40 -0.75 4.76 4.35 2daeA6 ASN 62 HB2 0.04 0.04 -0.57 -0.04 2.88 2.35 2daeA6 ASN 62 HB3 0.07 0.10 0.07 -0.04 2.79 3.00 2daeA6 ASN 62 HD21 0.03 0.09 -0.06 -0.04 7.03 7.05 2daeA6 ASN 62 HD22 0.03 -0.06 -0.03 -0.04 7.74 7.64 2daeA6 PHE 63 H 0.14 -0.02 0.11 -0.55 8.34 8.01 2daeA6 PHE 63 HA -0.01 -0.05 0.37 -0.75 4.62 4.18 2daeA6 PHE 63 HB2 -0.01 -0.08 -0.14 -0.04 3.15 2.88 2daeA6 PHE 63 HB3 -0.01 0.31 -0.13 -0.04 3.06 3.19 2daeA6 PHE 63 HD2 -0.01 -0.01 -0.00 -0.04 7.28 7.21 2daeA6 PHE 63 HE2 -0.01 -0.04 0.02 -0.04 7.38 7.31 2daeA6 PHE 63 HZ -0.01 -0.05 0.00 -0.04 7.32 7.22 2daeA6 SER 64 H -1.48 0.12 0.18 -0.55 8.46 6.73 2daeA6 SER 64 HA -0.17 0.21 0.98 -0.75 4.49 4.75 2daeA6 SER 64 HB2 -0.44 -0.07 0.09 -0.04 3.95 3.49 2daeA6 SER 64 HB3 -0.27 0.17 0.04 -0.04 3.93 3.83 2daeA6 ASP 65 H -0.10 0.04 0.15 -0.55 8.40 7.94 2daeA6 ASP 65 HA 0.01 0.17 0.47 -0.75 4.63 4.52 2daeA6 ASP 65 HB2 -0.03 -0.04 -0.01 -0.04 2.71 2.59 2daeA6 ASP 65 HB3 -0.00 0.02 0.14 -0.04 2.70 2.81 2daeA6 ASP 66 H 0.02 0.32 0.25 -0.55 8.40 8.44 2daeA6 ASP 66 HA -0.01 0.06 0.49 -0.75 4.63 4.42 2daeA6 ASP 66 HB2 0.03 -0.02 0.04 -0.04 2.71 2.73 2daeA6 ASP 66 HB3 -0.01 0.13 0.02 -0.04 2.70 2.79 2daeA6 SER 67 H 0.01 0.32 0.23 -0.55 8.46 8.47 2daeA6 SER 67 HA 0.03 0.16 0.55 -0.75 4.49 4.47 2daeA6 SER 67 HB2 0.02 0.06 -0.28 -0.04 3.95 3.71 2daeA6 SER 67 HB3 0.01 -0.02 -0.08 -0.04 3.93 3.80 2daeA6 GLY 68 H 0.02 0.21 0.05 -0.55 8.43 8.16 2daeA6 GLY 68 HA2 0.01 0.02 0.46 -0.51 4.01 3.98 2daeA6 GLY 68 HA3 0.01 0.10 0.35 -0.51 4.01 3.96 2daeA6 ILE 69 H 0.01 0.14 0.12 -0.55 8.25 7.97 2daeA6 ILE 69 HA 0.01 0.08 0.70 -0.75 4.18 4.22 2daeA6 ILE 69 HB 0.01 -0.02 0.17 -0.04 1.89 2.00 2daeA6 ILE 69 HG12 0.01 0.05 0.02 -0.04 1.49 1.53 2daeA6 ILE 69 HG13 0.01 -0.11 -0.01 -0.04 1.21 1.06 2daeA6 ILE 69 HG23 0.01 0.02 -0.06 -0.04 0.93 0.85 2daeA6 ILE 69 HD13 0.01 0.01 0.01 -0.04 0.88 0.87 2daeA6 SER 70 H 0.01 0.14 0.24 -0.55 8.46 8.31 2daeA6 SER 70 HA 0.01 0.15 0.77 -0.75 4.49 4.66 2daeA6 SER 70 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 2daeA6 SER 70 HB3 0.01 0.03 0.06 -0.04 3.93 3.99 2daeA6 GLY 71 H 0.01 0.21 0.20 -0.55 8.43 8.29 2daeA6 GLY 71 HA2 0.00 0.18 0.87 -0.51 4.01 4.55 2daeA6 GLY 71 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 2daeA6 PRO 72 HA 0.00 0.10 0.54 -0.51 4.44 4.58 2daeA6 PRO 72 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 2daeA6 PRO 72 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2daeA6 PRO 72 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 2daeA6 PRO 72 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 2daeA6 PRO 72 HD2 0.00 0.09 0.20 -0.04 3.68 3.94 2daeA6 PRO 72 HD3 0.00 0.16 0.22 -0.04 3.65 3.99 2daeA6 SER 73 H 0.00 0.22 0.20 -0.55 8.46 8.33 2daeA6 SER 73 HA 0.00 0.16 0.90 -0.75 4.49 4.80 2daeA6 SER 73 HB2 0.00 0.06 -0.11 -0.04 3.95 3.85 2daeA6 SER 73 HB3 0.00 -0.03 0.03 -0.04 3.93 3.90 2daeA6 SER 74 H 0.00 0.12 0.14 -0.55 8.46 8.17 2daeA6 SER 74 HA 0.00 0.10 0.58 -0.75 4.49 4.42 2daeA6 SER 74 HB2 0.00 0.02 0.05 -0.04 3.95 3.98 2daeA6 SER 74 HB3 0.00 0.00 0.08 -0.04 3.93 3.97 2daeA6 GLY 75 H -0.00 0.13 0.08 -0.55 8.43 8.09 2daeA6 GLY 75 HA2 -0.00 0.08 0.18 -0.51 4.01 3.76 2daeA6 GLY 75 HA3 -0.00 0.16 0.28 -0.51 4.01 3.94