============================================================================= 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 13.822 2.290 -2.102 -99.200 -91.000 HIS 15 0.900 10.333 10.387 0.636 -99.200 -91.000 PHE 21 1.000 -1.990 5.984 2.422 -99.200 -91.000 TYR 54 0.840 -3.485 -4.473 6.083 -99.200 -91.000 TYR 56 0.840 -11.184 1.194 12.308 -99.200 -91.000 PHE 63 1.000 -15.562 -0.829 17.506 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daeA5 GLY 1 HA2 0.00 -0.04 0.19 -0.51 4.01 3.65 2daeA5 GLY 1 HA3 0.00 -0.07 0.22 -0.51 4.01 3.65 2daeA5 SER 2 H 0.00 0.26 0.18 -0.55 8.46 8.35 2daeA5 SER 2 HA 0.00 0.12 0.50 -0.75 4.49 4.36 2daeA5 SER 2 HB2 0.00 0.06 -0.34 -0.04 3.95 3.62 2daeA5 SER 2 HB3 0.00 -0.05 -0.10 -0.04 3.93 3.74 2daeA5 SER 3 H 0.00 0.36 0.23 -0.55 8.46 8.50 2daeA5 SER 3 HA 0.00 0.04 0.43 -0.75 4.49 4.21 2daeA5 SER 3 HB2 -0.00 -0.01 -0.25 -0.04 3.95 3.65 2daeA5 SER 3 HB3 -0.00 0.02 -0.04 -0.04 3.93 3.87 2daeA5 GLY 4 H 0.00 0.04 0.03 -0.55 8.43 7.95 2daeA5 GLY 4 HA2 0.00 0.24 0.80 -0.51 4.01 4.54 2daeA5 GLY 4 HA3 0.00 -0.03 0.34 -0.51 4.01 3.81 2daeA5 SER 5 H 0.00 0.17 -0.09 -0.55 8.46 8.00 2daeA5 SER 5 HA -0.00 -0.01 0.43 -0.75 4.49 4.16 2daeA5 SER 5 HB2 0.00 0.23 -0.04 -0.04 3.95 4.10 2daeA5 SER 5 HB3 0.00 0.03 0.05 -0.04 3.93 3.98 2daeA5 SER 6 H -0.00 0.08 0.04 -0.55 8.46 8.03 2daeA5 SER 6 HA -0.00 -0.03 0.39 -0.75 4.49 4.09 2daeA5 SER 6 HB2 -0.00 0.10 -0.39 -0.04 3.95 3.62 2daeA5 SER 6 HB3 -0.00 0.03 0.06 -0.04 3.93 3.97 2daeA5 GLY 7 H -0.00 0.13 0.05 -0.55 8.43 8.06 2daeA5 GLY 7 HA2 0.00 0.20 0.76 -0.51 4.01 4.46 2daeA5 GLY 7 HA3 -0.00 0.01 0.34 -0.51 4.01 3.85 2daeA5 GLN 8 H 0.00 0.41 -0.08 -0.55 8.47 8.26 2daeA5 GLN 8 HA -0.00 0.02 0.46 -0.75 4.36 4.08 2daeA5 GLN 8 HB2 -0.03 -0.01 0.06 -0.04 2.15 2.12 2daeA5 GLN 8 HB3 -0.02 0.14 -0.15 -0.04 2.02 1.95 2daeA5 GLN 8 HG2 -0.01 -0.01 -0.12 -0.04 2.40 2.22 2daeA5 GLN 8 HG3 -0.03 0.09 -0.15 -0.04 2.39 2.25 2daeA5 GLN 8 HE21 -0.02 0.02 -0.07 -0.04 6.97 6.86 2daeA5 GLN 8 HE22 -0.02 -0.00 -0.05 -0.04 7.69 7.57 2daeA5 ILE 9 H 0.01 0.11 0.09 -0.55 8.25 7.91 2daeA5 ILE 9 HA 0.05 0.02 0.32 -0.75 4.18 3.81 2daeA5 ILE 9 HB 0.07 0.02 0.10 -0.04 1.89 2.04 2daeA5 ILE 9 HG12 0.04 0.01 0.03 -0.04 1.49 1.53 2daeA5 ILE 9 HG13 0.08 0.04 0.00 -0.04 1.21 1.29 2daeA5 ILE 9 HG23 0.27 -0.03 -0.20 -0.04 0.93 0.93 2daeA5 ILE 9 HD13 0.06 -0.01 -0.00 -0.04 0.88 0.88 2daeA5 ASP 10 H 0.09 0.14 0.10 -0.55 8.40 8.18 2daeA5 ASP 10 HA 0.06 0.28 1.03 -0.75 4.63 5.24 2daeA5 ASP 10 HB2 0.04 0.26 0.05 -0.04 2.71 3.02 2daeA5 ASP 10 HB3 0.06 -0.04 0.19 -0.04 2.70 2.88 2daeA5 PHE 11 H 0.23 0.33 0.06 -0.55 8.34 8.41 2daeA5 PHE 11 HA 0.03 0.07 0.40 -0.75 4.62 4.37 2daeA5 PHE 11 HB2 0.00 0.03 0.15 -0.04 3.15 3.28 2daeA5 PHE 11 HB3 0.01 0.06 -0.03 -0.04 3.06 3.06 2daeA5 PHE 11 HD2 0.00 -0.06 -0.09 -0.04 7.28 7.09 2daeA5 PHE 11 HE2 0.00 0.02 -0.03 -0.04 7.38 7.33 2daeA5 PHE 11 HZ 0.01 0.03 -0.02 -0.04 7.32 7.30 2daeA5 GLN 12 H 0.15 0.14 -0.12 -0.55 8.47 8.10 2daeA5 GLN 12 HA 0.10 0.11 0.36 -0.75 4.36 4.17 2daeA5 GLN 12 HB2 0.06 0.01 0.09 -0.04 2.15 2.27 2daeA5 GLN 12 HB3 0.06 0.03 -0.01 -0.04 2.02 2.06 2daeA5 GLN 12 HG2 0.06 0.01 -0.04 -0.04 2.40 2.39 2daeA5 GLN 12 HG3 0.04 0.02 0.04 -0.04 2.39 2.45 2daeA5 GLN 12 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.93 2daeA5 GLN 12 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 2daeA5 VAL 13 H 0.09 0.08 -0.42 -0.55 8.24 7.45 2daeA5 VAL 13 HA 0.06 0.10 0.49 -0.75 4.13 4.02 2daeA5 VAL 13 HB 0.06 0.06 0.03 -0.04 2.12 2.23 2daeA5 VAL 13 HG13 0.03 -0.03 -0.36 -0.04 0.97 0.57 2daeA5 VAL 13 HG23 0.04 -0.00 -0.07 -0.04 0.95 0.87 2daeA5 LEU 14 H 0.10 0.39 -0.11 -0.55 8.37 8.20 2daeA5 LEU 14 HA 0.03 0.07 0.49 -0.75 4.35 4.18 2daeA5 LEU 14 HB2 0.03 -0.04 0.04 -0.04 1.64 1.62 2daeA5 LEU 14 HB3 0.06 -0.02 0.20 -0.04 1.64 1.84 2daeA5 LEU 14 HG -0.06 0.06 -0.37 -0.04 1.64 1.22 2daeA5 LEU 14 HD13 -0.05 0.00 -0.05 -0.04 0.93 0.80 2daeA5 LEU 14 HD23 -0.32 -0.02 -0.02 -0.04 0.89 0.49 2daeA5 HIS 15 H 0.12 1.01 0.16 -0.55 8.41 9.15 2daeA5 HIS 15 HA -0.05 0.01 0.31 -0.75 4.63 4.14 2daeA5 HIS 15 HB2 -0.02 -0.01 0.09 -0.04 3.26 3.28 2daeA5 HIS 15 HB3 0.01 0.04 0.08 -0.04 3.20 3.29 2daeA5 HIS 15 HD2 -0.05 -0.01 -0.01 -0.04 6.97 6.85 2daeA5 HIS 15 HE1 -0.00 0.01 -0.06 -0.04 7.75 7.65 2daeA5 ASP 16 H 0.10 0.31 -0.44 -0.55 8.40 7.82 2daeA5 ASP 16 HA -0.03 0.01 0.29 -0.75 4.63 4.15 2daeA5 ASP 16 HB2 0.06 0.11 0.13 -0.04 2.71 2.97 2daeA5 ASP 16 HB3 0.04 0.14 0.07 -0.04 2.70 2.90 2daeA5 LEU 17 H 0.03 0.38 -0.23 -0.55 8.37 8.01 2daeA5 LEU 17 HA 0.13 -0.02 0.56 -0.75 4.35 4.26 2daeA5 LEU 17 HB2 0.04 0.07 0.21 -0.04 1.64 1.92 2daeA5 LEU 17 HB3 0.15 -0.07 0.04 -0.04 1.64 1.72 2daeA5 LEU 17 HG 0.05 0.12 0.17 -0.04 1.64 1.94 2daeA5 LEU 17 HD13 0.00 0.00 0.05 -0.04 0.93 0.94 2daeA5 LEU 17 HD23 0.13 -0.05 0.07 -0.04 0.89 1.00 2daeA5 ARG 18 H -0.02 0.89 0.03 -0.55 8.46 8.81 2daeA5 ARG 18 HA -0.01 0.09 0.11 -0.75 4.34 3.78 2daeA5 ARG 18 HB2 -0.15 0.14 0.09 -0.04 1.90 1.93 2daeA5 ARG 18 HB3 -0.08 -0.02 -0.02 -0.04 1.80 1.63 2daeA5 ARG 18 HG2 -0.04 0.01 -0.23 -0.04 1.67 1.36 2daeA5 ARG 18 HG3 -0.06 -0.10 -0.13 -0.04 1.67 1.34 2daeA5 ARG 18 HD2 -0.07 -0.11 -0.01 -0.04 3.22 2.99 2daeA5 ARG 18 HD3 -0.05 0.07 0.04 -0.04 3.22 3.24 2daeA5 GLN 19 H -0.13 0.30 -0.96 -0.55 8.47 7.14 2daeA5 GLN 19 HA -0.12 0.03 0.51 -0.75 4.36 4.03 2daeA5 GLN 19 HB2 -0.14 0.25 0.14 -0.04 2.15 2.36 2daeA5 GLN 19 HB3 -0.11 -0.06 -0.02 -0.04 2.02 1.78 2daeA5 GLN 19 HG2 -0.28 -0.03 -0.09 -0.04 2.40 1.95 2daeA5 GLN 19 HG3 -0.31 -0.04 -0.05 -0.04 2.39 1.95 2daeA5 GLN 19 HE21 -0.08 -0.02 -0.04 -0.04 6.97 6.79 2daeA5 GLN 19 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.57 2daeA5 LYS 20 H -0.08 0.25 0.15 -0.55 8.42 8.19 2daeA5 LYS 20 HA -0.28 0.02 0.52 -0.75 4.32 3.83 2daeA5 LYS 20 HB2 -0.10 -0.02 0.21 -0.04 1.87 1.93 2daeA5 LYS 20 HB3 -0.71 -0.06 0.05 -0.04 1.79 1.03 2daeA5 LYS 20 HG2 -0.16 -0.03 0.05 -0.04 1.46 1.28 2daeA5 LYS 20 HG3 -0.11 0.03 0.08 -0.04 1.46 1.42 2daeA5 LYS 20 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 2daeA5 LYS 20 HD3 0.01 -0.07 0.01 -0.04 1.68 1.60 2daeA5 LYS 20 HE2 -0.04 0.03 0.01 -0.04 2.99 2.95 2daeA5 LYS 20 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 2daeA5 PHE 21 H 0.07 0.99 -0.15 -0.55 8.34 8.70 2daeA5 PHE 21 HA -0.05 0.16 0.86 -0.75 4.62 4.84 2daeA5 PHE 21 HB2 -0.06 -0.04 0.00 -0.04 3.15 3.02 2daeA5 PHE 21 HB3 -0.06 -0.09 0.04 -0.04 3.06 2.90 2daeA5 PHE 21 HD2 -0.04 0.00 -0.04 -0.04 7.28 7.15 2daeA5 PHE 21 HE2 -0.02 -0.01 -0.14 -0.04 7.38 7.16 2daeA5 PHE 21 HZ -0.02 0.03 -0.13 -0.04 7.32 7.16 2daeA5 PRO 22 HA -0.01 0.08 0.62 -0.51 4.44 4.62 2daeA5 PRO 22 HB2 -0.03 -0.10 0.00 -0.04 2.28 2.12 2daeA5 PRO 22 HB3 -0.05 0.13 0.19 -0.04 2.02 2.26 2daeA5 PRO 22 HG2 -0.04 -0.10 0.07 -0.04 2.03 1.91 2daeA5 PRO 22 HG3 -0.07 0.15 0.11 -0.04 2.03 2.18 2daeA5 PRO 22 HD2 -0.06 -0.04 0.03 -0.04 3.68 3.58 2daeA5 PRO 22 HD3 -0.11 0.29 -0.87 -0.04 3.65 2.92 2daeA5 GLU 23 H 0.00 0.12 -0.05 -0.55 8.60 8.13 2daeA5 GLU 23 HA -0.00 0.07 0.40 -0.75 4.29 4.00 2daeA5 GLU 23 HB2 0.00 -0.00 -0.01 -0.04 2.09 2.04 2daeA5 GLU 23 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 2daeA5 GLU 23 HG2 0.03 -0.08 0.06 -0.04 2.34 2.31 2daeA5 GLU 23 HG3 0.03 0.02 -0.12 -0.04 2.34 2.24 2daeA5 VAL 24 H 0.05 -0.03 -0.30 -0.55 8.24 7.41 2daeA5 VAL 24 HA -0.04 0.06 0.26 -0.75 4.13 3.65 2daeA5 VAL 24 HB 0.04 0.15 -0.08 -0.04 2.12 2.18 2daeA5 VAL 24 HG13 -0.20 -0.02 -0.19 -0.04 0.97 0.52 2daeA5 VAL 24 HG23 0.07 0.00 0.00 -0.04 0.95 0.98 2daeA5 PRO 25 HA -0.02 0.17 0.61 -0.51 4.44 4.69 2daeA5 PRO 25 HB2 -0.00 -0.17 0.09 -0.04 2.28 2.15 2daeA5 PRO 25 HB3 0.01 0.12 0.12 -0.04 2.02 2.23 2daeA5 PRO 25 HG2 -0.05 -0.04 0.11 -0.04 2.03 2.01 2daeA5 PRO 25 HG3 0.05 0.13 0.08 -0.04 2.03 2.24 2daeA5 PRO 25 HD2 -0.21 0.05 0.12 -0.04 3.68 3.59 2daeA5 PRO 25 HD3 -0.05 0.20 0.15 -0.04 3.65 3.91 2daeA5 GLU 26 H -0.03 0.37 0.22 -0.55 8.60 8.61 2daeA5 GLU 26 HA -0.04 0.08 0.29 -0.75 4.29 3.86 2daeA5 GLU 26 HB2 -0.04 0.18 0.15 -0.04 2.09 2.34 2daeA5 GLU 26 HB3 -0.03 -0.05 0.12 -0.04 1.99 1.99 2daeA5 GLU 26 HG2 -0.04 -0.10 -0.00 -0.04 2.34 2.16 2daeA5 GLU 26 HG3 -0.07 0.05 -0.01 -0.04 2.34 2.27 2daeA5 VAL 27 H -0.01 0.15 -0.20 -0.55 8.24 7.62 2daeA5 VAL 27 HA -0.00 0.00 0.32 -0.75 4.13 3.70 2daeA5 VAL 27 HB 0.01 0.02 0.08 -0.04 2.12 2.18 2daeA5 VAL 27 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 2daeA5 VAL 27 HG23 0.01 0.02 -0.12 -0.04 0.95 0.82 2daeA5 VAL 28 H -0.03 0.37 -0.36 -0.55 8.24 7.67 2daeA5 VAL 28 HA -0.01 0.03 0.45 -0.75 4.13 3.84 2daeA5 VAL 28 HB -0.15 0.20 0.14 -0.04 2.12 2.27 2daeA5 VAL 28 HG13 -0.33 -0.01 -0.16 -0.04 0.97 0.43 2daeA5 VAL 28 HG23 0.09 -0.01 0.01 -0.04 0.95 1.00 2daeA5 VAL 29 H -0.09 0.41 -0.06 -0.55 8.24 7.95 2daeA5 VAL 29 HA -0.14 -0.00 0.32 -0.75 4.13 3.56 2daeA5 VAL 29 HB -0.06 0.01 0.12 -0.04 2.12 2.15 2daeA5 VAL 29 HG13 -0.08 -0.03 -0.07 -0.04 0.97 0.75 2daeA5 VAL 29 HG23 -0.13 0.01 -0.21 -0.04 0.95 0.58 2daeA5 SER 30 H -0.03 0.99 -0.11 -0.55 8.46 8.76 2daeA5 SER 30 HA -0.00 -0.09 0.32 -0.75 4.49 3.96 2daeA5 SER 30 HB2 0.01 -0.08 0.01 -0.04 3.95 3.86 2daeA5 SER 30 HB3 -0.00 0.26 0.11 -0.04 3.93 4.25 2daeA5 ARG 31 H -0.01 0.48 -0.08 -0.55 8.46 8.29 2daeA5 ARG 31 HA -0.00 -0.05 0.28 -0.75 4.34 3.81 2daeA5 ARG 31 HB2 0.00 0.10 0.17 -0.04 1.90 2.14 2daeA5 ARG 31 HB3 -0.01 0.07 -0.03 -0.04 1.80 1.80 2daeA5 ARG 31 HG2 0.00 -0.02 0.03 -0.04 1.67 1.64 2daeA5 ARG 31 HG3 0.01 -0.04 0.05 -0.04 1.67 1.64 2daeA5 ARG 31 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.17 2daeA5 ARG 31 HD3 0.02 0.03 -0.01 -0.04 3.22 3.23 2daeA5 CYS 32 H -0.04 0.42 -0.62 -0.55 8.50 7.71 2daeA5 CYS 32 HA -0.03 0.03 0.44 -0.75 4.58 4.26 2daeA5 CYS 32 HB2 -0.09 0.03 0.11 -0.04 2.97 2.98 2daeA5 CYS 32 HB3 -0.08 0.04 0.18 -0.04 2.97 3.08 2daeA5 MET 33 H -0.03 0.58 0.19 -0.55 8.47 8.67 2daeA5 MET 33 HA -0.01 -0.05 0.38 -0.75 4.52 4.08 2daeA5 MET 33 HB2 0.00 0.11 0.24 -0.04 2.15 2.46 2daeA5 MET 33 HB3 0.01 -0.12 0.03 -0.04 2.03 1.91 2daeA5 MET 33 HG2 -0.02 0.03 0.05 -0.04 2.63 2.64 2daeA5 MET 33 HG3 -0.00 -0.02 -0.06 -0.04 2.56 2.43 2daeA5 MET 33 HE3 0.05 -0.02 -0.00 -0.04 2.10 2.09 2daeA5 LEU 34 H 0.00 0.65 -0.06 -0.55 8.37 8.41 2daeA5 LEU 34 HA 0.01 -0.06 0.28 -0.75 4.35 3.83 2daeA5 LEU 34 HB2 0.00 0.09 -0.07 -0.04 1.64 1.63 2daeA5 LEU 34 HB3 0.00 0.04 -0.04 -0.04 1.64 1.61 2daeA5 LEU 34 HG 0.02 -0.08 -0.06 -0.04 1.64 1.48 2daeA5 LEU 34 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 2daeA5 LEU 34 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 2daeA5 GLN 35 H -0.01 0.25 -1.00 -0.55 8.47 7.17 2daeA5 GLN 35 HA -0.00 0.05 0.63 -0.75 4.36 4.28 2daeA5 GLN 35 HB2 -0.01 0.20 0.34 -0.04 2.15 2.63 2daeA5 GLN 35 HB3 -0.01 -0.09 0.01 -0.04 2.02 1.90 2daeA5 GLN 35 HG2 -0.00 -0.06 0.06 -0.04 2.40 2.36 2daeA5 GLN 35 HG3 -0.00 0.07 0.03 -0.04 2.39 2.45 2daeA5 GLN 35 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 2daeA5 GLN 35 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 2daeA5 ASN 36 H -0.01 0.50 0.12 -0.55 8.53 8.59 2daeA5 ASN 36 HA -0.00 0.17 0.72 -0.75 4.76 4.89 2daeA5 ASN 36 HB2 -0.01 -0.10 0.00 -0.04 2.88 2.72 2daeA5 ASN 36 HB3 -0.01 -0.11 0.06 -0.04 2.79 2.69 2daeA5 ASN 36 HD21 -0.03 -0.07 -0.19 -0.04 7.03 6.71 2daeA5 ASN 36 HD22 -0.03 -0.01 -0.06 -0.04 7.74 7.61 2daeA5 ASN 37 H 0.00 0.21 -0.84 -0.55 8.53 7.35 2daeA5 ASN 37 HA 0.00 -0.01 0.21 -0.75 4.76 4.21 2daeA5 ASN 37 HB2 0.00 0.02 -0.34 -0.04 2.88 2.52 2daeA5 ASN 37 HB3 0.00 0.03 0.17 -0.04 2.79 2.95 2daeA5 ASN 37 HD21 0.00 0.01 -0.11 -0.04 7.03 6.89 2daeA5 ASN 37 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.63 2daeA5 ASN 38 H 0.01 0.47 -0.38 -0.55 8.53 8.08 2daeA5 ASN 38 HA 0.01 -0.17 0.26 -0.75 4.76 4.11 2daeA5 ASN 38 HB2 0.02 0.15 0.17 -0.04 2.88 3.18 2daeA5 ASN 38 HB3 0.03 -0.18 0.06 -0.04 2.79 2.66 2daeA5 ASN 38 HD21 0.03 -0.11 -0.12 -0.04 7.03 6.79 2daeA5 ASN 38 HD22 0.02 -0.03 -0.30 -0.04 7.74 7.39 2daeA5 ASN 39 H 0.00 0.03 -0.00 -0.55 8.53 8.01 2daeA5 ASN 39 HA 0.01 0.30 0.98 -0.75 4.76 5.30 2daeA5 ASN 39 HB2 -0.00 0.13 -0.05 -0.04 2.88 2.92 2daeA5 ASN 39 HB3 0.00 -0.33 -0.20 -0.04 2.79 2.21 2daeA5 ASN 39 HD21 0.00 -0.07 -0.01 -0.04 7.03 6.91 2daeA5 ASN 39 HD22 0.00 0.61 -0.01 -0.04 7.74 8.30 2daeA5 LEU 40 H 0.02 0.13 0.14 -0.55 8.37 8.11 2daeA5 LEU 40 HA 0.03 0.28 0.80 -0.75 4.35 4.70 2daeA5 LEU 40 HB2 0.02 0.06 0.13 -0.04 1.64 1.82 2daeA5 LEU 40 HB3 0.02 -0.11 0.21 -0.04 1.64 1.73 2daeA5 LEU 40 HG 0.04 0.09 0.09 -0.04 1.64 1.81 2daeA5 LEU 40 HD13 0.03 0.01 0.02 -0.04 0.93 0.94 2daeA5 LEU 40 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.79 2daeA5 ASP 41 H 0.02 0.17 0.18 -0.55 8.40 8.21 2daeA5 ASP 41 HA 0.04 0.14 0.47 -0.75 4.63 4.53 2daeA5 ASP 41 HB2 0.02 -0.04 0.18 -0.04 2.71 2.82 2daeA5 ASP 41 HB3 0.02 0.08 0.01 -0.04 2.70 2.77 2daeA5 ALA 42 H 0.01 0.11 -0.00 -0.55 8.40 7.97 2daeA5 ALA 42 HA 0.00 0.09 0.27 -0.75 4.34 3.95 2daeA5 ALA 42 HB3 -0.00 0.04 0.02 -0.04 1.41 1.42 2daeA5 CYS 43 H -0.00 -0.03 -1.35 -0.55 8.50 6.57 2daeA5 CYS 43 HA -0.06 0.10 0.48 -0.75 4.58 4.34 2daeA5 CYS 43 HB2 -0.02 0.11 -0.10 -0.04 2.97 2.91 2daeA5 CYS 43 HB3 -0.03 0.14 0.10 -0.04 2.97 3.14 2daeA5 CYS 44 H 0.02 0.56 0.19 -0.55 8.50 8.72 2daeA5 CYS 44 HA -0.00 -0.01 0.33 -0.75 4.58 4.15 2daeA5 CYS 44 HB2 0.19 0.04 0.15 -0.04 2.97 3.31 2daeA5 CYS 44 HB3 0.10 -0.04 0.20 -0.04 2.97 3.19 2daeA5 ALA 45 H 0.02 0.73 -0.19 -0.55 8.40 8.42 2daeA5 ALA 45 HA 0.04 0.00 0.29 -0.75 4.34 3.91 2daeA5 ALA 45 HB3 0.01 0.02 -0.07 -0.04 1.41 1.33 2daeA5 VAL 46 H -0.06 0.40 -0.43 -0.55 8.24 7.60 2daeA5 VAL 46 HA -0.04 0.04 0.64 -0.75 4.13 4.01 2daeA5 VAL 46 HB -0.09 0.13 0.28 -0.04 2.12 2.40 2daeA5 VAL 46 HG13 -0.08 -0.03 -0.08 -0.04 0.97 0.75 2daeA5 VAL 46 HG23 -0.03 0.03 0.05 -0.04 0.95 0.96 2daeA5 LEU 47 H -0.26 0.87 0.15 -0.55 8.37 8.59 2daeA5 LEU 47 HA -0.42 -0.06 0.30 -0.75 4.35 3.41 2daeA5 LEU 47 HB2 -1.17 0.03 -0.00 -0.04 1.64 0.45 2daeA5 LEU 47 HB3 -2.24 -0.01 -0.01 -0.04 1.64 -0.66 2daeA5 LEU 47 HG -0.35 0.03 -0.07 -0.04 1.64 1.22 2daeA5 LEU 47 HD13 -0.31 -0.02 -0.11 -0.04 0.93 0.45 2daeA5 LEU 47 HD23 -0.35 -0.02 -0.03 -0.04 0.89 0.44 2daeA5 SER 48 H -0.09 0.62 -0.83 -0.55 8.46 7.61 2daeA5 SER 48 HA 0.30 0.02 0.47 -0.75 4.49 4.53 2daeA5 SER 48 HB2 0.23 -0.08 -0.01 -0.04 3.95 4.05 2daeA5 SER 48 HB3 0.08 0.22 0.07 -0.04 3.93 4.25 2daeA5 GLN 49 H -0.01 0.37 0.13 -0.55 8.47 8.42 2daeA5 GLN 49 HA 0.03 0.04 0.53 -0.75 4.36 4.21 2daeA5 GLN 49 HB2 0.01 -0.05 0.10 -0.04 2.15 2.18 2daeA5 GLN 49 HB3 0.01 0.09 0.22 -0.04 2.02 2.29 2daeA5 GLN 49 HG2 -0.02 0.08 0.22 -0.04 2.40 2.64 2daeA5 GLN 49 HG3 0.01 -0.04 -0.27 -0.04 2.39 2.05 2daeA5 GLN 49 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.88 2daeA5 GLN 49 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.62 2daeA5 GLU 50 H -0.05 1.03 0.01 -0.55 8.60 9.04 2daeA5 GLU 50 HA 0.07 0.05 0.36 -0.75 4.29 4.01 2daeA5 GLU 50 HB2 -0.16 0.01 -0.15 -0.04 2.09 1.75 2daeA5 GLU 50 HB3 -0.21 -0.01 -0.15 -0.04 1.99 1.58 2daeA5 GLU 50 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.22 2daeA5 GLU 50 HG3 -0.07 -0.03 -0.12 -0.04 2.34 2.08 2daeA5 SER 51 H -0.07 0.55 -0.21 -0.55 8.46 8.18 2daeA5 SER 51 HA -0.05 -0.04 0.29 -0.75 4.49 3.94 2daeA5 SER 51 HB2 0.11 0.00 0.16 -0.04 3.95 4.18 2daeA5 SER 51 HB3 0.12 0.18 0.20 -0.04 3.93 4.39 2daeA5 THR 52 H 0.10 0.40 -0.31 -0.55 8.28 7.92 2daeA5 THR 52 HA 0.25 -0.03 0.35 -0.75 4.39 4.20 2daeA5 THR 52 HB 0.08 0.20 0.11 -0.04 4.32 4.66 2daeA5 THR 52 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.12 2daeA5 ARG 53 H 0.14 0.38 -0.28 -0.55 8.46 8.15 2daeA5 ARG 53 HA 0.09 0.03 0.35 -0.75 4.34 4.05 2daeA5 ARG 53 HB2 0.13 0.04 0.20 -0.04 1.90 2.23 2daeA5 ARG 53 HB3 0.30 -0.01 0.00 -0.04 1.80 2.05 2daeA5 ARG 53 HG2 0.04 -0.02 0.07 -0.04 1.67 1.71 2daeA5 ARG 53 HG3 0.05 -0.08 0.01 -0.04 1.67 1.62 2daeA5 ARG 53 HD2 -0.05 -0.07 0.01 -0.04 3.22 3.06 2daeA5 ARG 53 HD3 -0.11 0.04 -0.11 -0.04 3.22 3.00 2daeA5 TYR 54 H 0.35 0.50 -0.36 -0.55 8.29 8.23 2daeA5 TYR 54 HA -0.01 0.14 0.66 -0.75 4.56 4.60 2daeA5 TYR 54 HB2 -0.00 0.13 0.09 -0.04 3.06 3.23 2daeA5 TYR 54 HB3 -0.02 -0.08 -0.04 -0.04 2.98 2.81 2daeA5 TYR 54 HD2 -0.01 0.10 -0.10 -0.04 7.15 7.10 2daeA5 TYR 54 HE2 -0.02 -0.04 -0.06 -0.04 6.85 6.69 2daeA5 LEU 55 H 0.15 0.53 0.06 -0.55 8.37 8.56 2daeA5 LEU 55 HA -0.12 0.00 0.44 -0.75 4.35 3.92 2daeA5 LEU 55 HB2 0.12 0.04 -0.05 -0.04 1.64 1.71 2daeA5 LEU 55 HB3 -0.22 -0.05 -0.02 -0.04 1.64 1.31 2daeA5 LEU 55 HG 0.00 -0.01 -0.08 -0.04 1.64 1.51 2daeA5 LEU 55 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.86 2daeA5 LEU 55 HD23 -0.16 -0.01 0.02 -0.04 0.89 0.70 2daeA5 TYR 56 H 0.10 0.29 -0.76 -0.55 8.29 7.37 2daeA5 TYR 56 HA -0.10 0.08 0.54 -0.75 4.56 4.33 2daeA5 TYR 56 HB2 -0.06 0.11 0.08 -0.04 3.06 3.15 2daeA5 TYR 56 HB3 -0.14 -0.08 0.05 -0.04 2.98 2.76 2daeA5 TYR 56 HD2 -0.19 0.08 -0.09 -0.04 7.15 6.91 2daeA5 TYR 56 HE2 -0.10 -0.09 -0.21 -0.04 6.85 6.41 2daeA5 GLY 57 H -0.04 0.19 -0.30 -0.55 8.43 7.73 2daeA5 GLY 57 HA2 -0.02 -0.04 0.44 -0.51 4.01 3.89 2daeA5 GLY 57 HA3 -0.05 0.18 0.40 -0.51 4.01 4.02 2daeA5 GLU 58 H -0.02 0.09 0.08 -0.55 8.60 8.22 2daeA5 GLU 58 HA -0.01 -0.04 0.43 -0.75 4.29 3.92 2daeA5 GLU 58 HB2 -0.02 -0.04 0.00 -0.04 2.09 1.99 2daeA5 GLU 58 HB3 -0.04 0.18 0.04 -0.04 1.99 2.13 2daeA5 GLU 58 HG2 -0.01 0.02 -0.09 -0.04 2.34 2.21 2daeA5 GLU 58 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 2daeA5 GLY 59 H -0.01 0.16 0.14 -0.55 8.43 8.17 2daeA5 GLY 59 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.77 2daeA5 GLY 59 HA3 -0.03 0.21 0.81 -0.51 4.01 4.49 2daeA5 ASP 60 H -0.03 0.05 0.10 -0.55 8.40 7.98 2daeA5 ASP 60 HA -0.05 -0.01 0.37 -0.75 4.63 4.18 2daeA5 ASP 60 HB2 -0.15 0.19 -0.40 -0.04 2.71 2.31 2daeA5 ASP 60 HB3 -0.18 -0.05 0.07 -0.04 2.70 2.50 2daeA5 LEU 61 H -0.04 0.13 0.03 -0.55 8.37 7.94 2daeA5 LEU 61 HA 0.04 0.25 0.89 -0.75 4.35 4.78 2daeA5 LEU 61 HB2 0.03 0.01 0.16 -0.04 1.64 1.80 2daeA5 LEU 61 HB3 0.02 0.03 -0.05 -0.04 1.64 1.60 2daeA5 LEU 61 HG -0.00 0.02 0.12 -0.04 1.64 1.74 2daeA5 LEU 61 HD13 0.01 0.00 0.04 -0.04 0.93 0.94 2daeA5 LEU 61 HD23 -0.01 -0.03 -0.08 -0.04 0.89 0.73 2daeA5 ASN 62 H -0.05 0.34 -0.00 -0.55 8.53 8.28 2daeA5 ASN 62 HA 0.08 0.21 0.95 -0.75 4.76 5.24 2daeA5 ASN 62 HB2 -0.15 -0.07 -0.08 -0.04 2.88 2.54 2daeA5 ASN 62 HB3 -0.29 0.09 -0.05 -0.04 2.79 2.49 2daeA5 ASN 62 HD21 -0.07 -0.01 -0.02 -0.04 7.03 6.88 2daeA5 ASN 62 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.71 2daeA5 PHE 63 H 0.23 0.26 0.04 -0.55 8.34 8.32 2daeA5 PHE 63 HA 0.26 0.02 0.52 -0.75 4.62 4.67 2daeA5 PHE 63 HB2 0.07 -0.06 -0.35 -0.04 3.15 2.77 2daeA5 PHE 63 HB3 0.06 -0.01 0.09 -0.04 3.06 3.15 2daeA5 PHE 63 HD2 0.05 -0.02 -0.07 -0.04 7.28 7.20 2daeA5 PHE 63 HE2 0.03 -0.03 0.01 -0.04 7.38 7.36 2daeA5 PHE 63 HZ 0.04 -0.03 0.02 -0.04 7.32 7.30 2daeA5 SER 64 H 0.10 0.10 0.06 -0.55 8.46 8.17 2daeA5 SER 64 HA 0.03 0.01 0.38 -0.75 4.49 4.15 2daeA5 SER 64 HB2 0.12 0.25 0.06 -0.04 3.95 4.34 2daeA5 SER 64 HB3 0.06 -0.00 0.07 -0.04 3.93 4.02 2daeA5 ASP 65 H 0.04 0.21 0.17 -0.55 8.40 8.27 2daeA5 ASP 65 HA 0.06 0.21 0.97 -0.75 4.63 5.11 2daeA5 ASP 65 HB2 0.07 0.02 -0.08 -0.04 2.71 2.68 2daeA5 ASP 65 HB3 0.04 -0.05 0.05 -0.04 2.70 2.70 2daeA5 ASP 66 H 0.03 0.14 0.16 -0.55 8.40 8.19 2daeA5 ASP 66 HA 0.02 0.16 0.75 -0.75 4.63 4.80 2daeA5 ASP 66 HB2 0.02 -0.02 0.10 -0.04 2.71 2.77 2daeA5 ASP 66 HB3 0.02 0.06 0.02 -0.04 2.70 2.76 2daeA5 SER 67 H 0.01 0.27 0.23 -0.55 8.46 8.42 2daeA5 SER 67 HA 0.01 0.16 0.78 -0.75 4.49 4.69 2daeA5 SER 67 HB2 0.01 -0.11 0.03 -0.04 3.95 3.84 2daeA5 SER 67 HB3 0.01 0.08 -0.16 -0.04 3.93 3.81 2daeA5 GLY 68 H 0.00 0.05 0.11 -0.55 8.43 8.05 2daeA5 GLY 68 HA2 0.00 0.22 0.81 -0.51 4.01 4.53 2daeA5 GLY 68 HA3 0.00 -0.01 0.32 -0.51 4.01 3.81 2daeA5 ILE 69 H 0.00 0.04 0.14 -0.55 8.25 7.89 2daeA5 ILE 69 HA 0.00 0.01 0.39 -0.75 4.18 3.82 2daeA5 ILE 69 HB 0.00 0.22 -0.05 -0.04 1.89 2.02 2daeA5 ILE 69 HG12 0.00 -0.18 -0.14 -0.04 1.49 1.13 2daeA5 ILE 69 HG13 0.00 0.04 -0.10 -0.04 1.21 1.12 2daeA5 ILE 69 HG23 0.00 0.00 0.03 -0.04 0.93 0.92 2daeA5 ILE 69 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 2daeA5 SER 70 H 0.00 0.22 0.13 -0.55 8.46 8.27 2daeA5 SER 70 HA 0.00 0.13 0.48 -0.75 4.49 4.34 2daeA5 SER 70 HB2 0.00 0.21 -0.39 -0.04 3.95 3.73 2daeA5 SER 70 HB3 0.00 -0.05 -0.16 -0.04 3.93 3.68 2daeA5 GLY 71 H 0.00 0.13 -0.05 -0.55 8.43 7.97 2daeA5 GLY 71 HA2 0.00 0.07 0.43 -0.51 4.01 4.00 2daeA5 GLY 71 HA3 -0.00 0.06 0.41 -0.51 4.01 3.97 2daeA5 PRO 72 HA 0.00 0.10 0.49 -0.51 4.44 4.52 2daeA5 PRO 72 HB2 0.00 0.01 0.06 -0.04 2.28 2.32 2daeA5 PRO 72 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2daeA5 PRO 72 HG2 0.00 0.06 0.01 -0.04 2.03 2.06 2daeA5 PRO 72 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 2daeA5 PRO 72 HD2 0.00 0.15 0.13 -0.04 3.68 3.92 2daeA5 PRO 72 HD3 0.00 0.07 0.09 -0.04 3.65 3.77 2daeA5 SER 73 H 0.00 0.07 0.11 -0.55 8.46 8.09 2daeA5 SER 73 HA -0.00 -0.05 0.37 -0.75 4.49 4.06 2daeA5 SER 73 HB2 -0.00 -0.05 -0.15 -0.04 3.95 3.71 2daeA5 SER 73 HB3 -0.00 0.11 0.17 -0.04 3.93 4.17 2daeA5 SER 74 H -0.00 0.10 -0.09 -0.55 8.46 7.92 2daeA5 SER 74 HA -0.00 0.01 0.48 -0.75 4.49 4.23 2daeA5 SER 74 HB2 -0.00 0.26 -0.49 -0.04 3.95 3.68 2daeA5 SER 74 HB3 -0.00 -0.00 0.01 -0.04 3.93 3.90 2daeA5 GLY 75 H -0.00 0.14 -0.00 -0.55 8.43 8.02 2daeA5 GLY 75 HA2 -0.00 0.17 0.43 -0.51 4.01 4.10 2daeA5 GLY 75 HA3 -0.00 0.05 0.18 -0.51 4.01 3.73