============================================================================= 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 13.677 2.064 -2.394 -99.200 -91.000 HIS 15 0.900 10.948 10.417 0.235 -99.200 -91.000 PHE 21 1.000 -1.808 5.623 2.094 -99.200 -91.000 TYR 54 0.840 -3.498 -4.776 6.012 -99.200 -91.000 TYR 56 0.840 -10.845 1.104 12.531 -99.200 -91.000 PHE 63 1.000 -20.483 1.793 13.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daeA13 GLY 1 HA2 0.00 -0.07 0.18 -0.51 4.01 3.62 2daeA13 GLY 1 HA3 0.00 -0.04 0.19 -0.51 4.01 3.66 2daeA13 SER 2 H 0.00 0.22 0.09 -0.55 8.46 8.22 2daeA13 SER 2 HA -0.00 0.02 0.38 -0.75 4.49 4.14 2daeA13 SER 2 HB2 -0.00 0.05 -0.48 -0.04 3.95 3.48 2daeA13 SER 2 HB3 -0.00 -0.02 -0.22 -0.04 3.93 3.65 2daeA13 SER 3 H 0.00 0.15 0.08 -0.55 8.46 8.15 2daeA13 SER 3 HA 0.00 0.03 0.44 -0.75 4.49 4.21 2daeA13 SER 3 HB2 0.00 0.08 0.09 -0.04 3.95 4.08 2daeA13 SER 3 HB3 0.00 -0.02 0.12 -0.04 3.93 4.00 2daeA13 GLY 4 H 0.00 0.20 0.24 -0.55 8.43 8.32 2daeA13 GLY 4 HA2 -0.00 0.17 0.75 -0.51 4.01 4.42 2daeA13 GLY 4 HA3 -0.00 -0.05 0.33 -0.51 4.01 3.78 2daeA13 SER 5 H -0.00 0.07 0.06 -0.55 8.46 8.04 2daeA13 SER 5 HA 0.00 0.17 0.66 -0.75 4.49 4.56 2daeA13 SER 5 HB2 -0.00 -0.07 0.02 -0.04 3.95 3.86 2daeA13 SER 5 HB3 0.00 0.01 -0.01 -0.04 3.93 3.89 2daeA13 SER 6 H -0.00 0.17 0.19 -0.55 8.46 8.27 2daeA13 SER 6 HA 0.00 0.24 1.05 -0.75 4.49 5.02 2daeA13 SER 6 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 2daeA13 SER 6 HB3 0.00 0.05 0.07 -0.04 3.93 4.01 2daeA13 GLY 7 H 0.00 0.17 0.10 -0.55 8.43 8.15 2daeA13 GLY 7 HA2 -0.00 0.12 0.53 -0.51 4.01 4.15 2daeA13 GLY 7 HA3 0.00 0.06 0.32 -0.51 4.01 3.88 2daeA13 GLN 8 H -0.00 0.22 0.12 -0.55 8.47 8.26 2daeA13 GLN 8 HA -0.01 0.19 0.99 -0.75 4.36 4.78 2daeA13 GLN 8 HB2 -0.04 0.02 0.03 -0.04 2.15 2.13 2daeA13 GLN 8 HB3 -0.02 0.05 -0.03 -0.04 2.02 1.97 2daeA13 GLN 8 HG2 -0.01 -0.02 0.10 -0.04 2.40 2.42 2daeA13 GLN 8 HG3 -0.03 0.01 -0.00 -0.04 2.39 2.32 2daeA13 GLN 8 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.90 2daeA13 GLN 8 HE22 -0.01 0.04 0.00 -0.04 7.69 7.67 2daeA13 ILE 9 H 0.00 0.13 0.09 -0.55 8.25 7.92 2daeA13 ILE 9 HA 0.05 0.01 0.28 -0.75 4.18 3.77 2daeA13 ILE 9 HB 0.06 0.03 0.10 -0.04 1.89 2.03 2daeA13 ILE 9 HG12 0.04 0.04 0.01 -0.04 1.49 1.54 2daeA13 ILE 9 HG13 0.08 0.03 0.00 -0.04 1.21 1.28 2daeA13 ILE 9 HG23 0.27 -0.03 -0.21 -0.04 0.93 0.92 2daeA13 ILE 9 HD13 0.05 -0.02 -0.00 -0.04 0.88 0.87 2daeA13 ASP 10 H 0.09 0.13 0.09 -0.55 8.40 8.17 2daeA13 ASP 10 HA 0.06 0.28 1.02 -0.75 4.63 5.23 2daeA13 ASP 10 HB2 0.04 0.26 0.06 -0.04 2.71 3.03 2daeA13 ASP 10 HB3 0.07 -0.05 0.17 -0.04 2.70 2.85 2daeA13 PHE 11 H 0.22 0.34 0.08 -0.55 8.34 8.43 2daeA13 PHE 11 HA 0.02 0.08 0.42 -0.75 4.62 4.39 2daeA13 PHE 11 HB2 0.01 0.03 0.15 -0.04 3.15 3.29 2daeA13 PHE 11 HB3 0.00 0.07 -0.03 -0.04 3.06 3.06 2daeA13 PHE 11 HD2 -0.01 -0.06 -0.10 -0.04 7.28 7.06 2daeA13 PHE 11 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.31 2daeA13 PHE 11 HZ -0.01 0.03 -0.02 -0.04 7.32 7.28 2daeA13 GLN 12 H 0.16 0.14 -0.11 -0.55 8.47 8.11 2daeA13 GLN 12 HA 0.15 0.13 0.39 -0.75 4.36 4.29 2daeA13 GLN 12 HB2 0.09 0.02 0.10 -0.04 2.15 2.31 2daeA13 GLN 12 HB3 0.07 0.03 -0.00 -0.04 2.02 2.07 2daeA13 GLN 12 HG2 0.06 0.02 -0.06 -0.04 2.40 2.38 2daeA13 GLN 12 HG3 0.09 0.02 0.05 -0.04 2.39 2.50 2daeA13 GLN 12 HE21 0.04 0.00 -0.01 -0.04 6.97 6.97 2daeA13 GLN 12 HE22 0.03 0.03 -0.01 -0.04 7.69 7.71 2daeA13 VAL 13 H 0.09 0.06 -0.34 -0.55 8.24 7.51 2daeA13 VAL 13 HA 0.05 0.12 0.49 -0.75 4.13 4.03 2daeA13 VAL 13 HB 0.06 0.05 -0.01 -0.04 2.12 2.17 2daeA13 VAL 13 HG13 0.04 -0.02 -0.33 -0.04 0.97 0.61 2daeA13 VAL 13 HG23 0.04 0.01 -0.07 -0.04 0.95 0.88 2daeA13 LEU 14 H 0.11 0.38 -0.20 -0.55 8.37 8.10 2daeA13 LEU 14 HA 0.05 0.06 0.54 -0.75 4.35 4.24 2daeA13 LEU 14 HB2 0.05 -0.04 0.05 -0.04 1.64 1.66 2daeA13 LEU 14 HB3 0.08 -0.00 0.21 -0.04 1.64 1.89 2daeA13 LEU 14 HG -0.03 0.00 -0.36 -0.04 1.64 1.22 2daeA13 LEU 14 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 2daeA13 LEU 14 HD23 -0.29 -0.01 -0.02 -0.04 0.89 0.53 2daeA13 HIS 15 H 0.13 1.06 0.12 -0.55 8.41 9.17 2daeA13 HIS 15 HA -0.05 -0.01 0.31 -0.75 4.63 4.13 2daeA13 HIS 15 HB2 -0.01 0.03 0.13 -0.04 3.26 3.37 2daeA13 HIS 15 HB3 0.01 0.07 0.08 -0.04 3.20 3.32 2daeA13 HIS 15 HD2 -0.03 -0.02 0.05 -0.04 6.97 6.93 2daeA13 HIS 15 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.68 2daeA13 ASP 16 H 0.05 0.20 -0.69 -0.55 8.40 7.41 2daeA13 ASP 16 HA -0.12 0.06 0.37 -0.75 4.63 4.19 2daeA13 ASP 16 HB2 -0.01 0.08 0.10 -0.04 2.71 2.84 2daeA13 ASP 16 HB3 0.02 0.08 0.07 -0.04 2.70 2.83 2daeA13 LEU 17 H 0.06 0.34 0.01 -0.55 8.37 8.23 2daeA13 LEU 17 HA 0.17 -0.02 0.48 -0.75 4.35 4.22 2daeA13 LEU 17 HB2 0.08 -0.01 0.22 -0.04 1.64 1.89 2daeA13 LEU 17 HB3 0.20 -0.05 0.06 -0.04 1.64 1.81 2daeA13 LEU 17 HG 0.07 0.22 0.26 -0.04 1.64 2.16 2daeA13 LEU 17 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 2daeA13 LEU 17 HD23 0.16 -0.05 0.12 -0.04 0.89 1.07 2daeA13 ARG 18 H 0.07 0.88 -0.04 -0.55 8.46 8.82 2daeA13 ARG 18 HA 0.07 0.06 0.17 -0.75 4.34 3.88 2daeA13 ARG 18 HB2 0.09 0.14 -0.02 -0.04 1.90 2.08 2daeA13 ARG 18 HB3 0.04 -0.01 -0.05 -0.04 1.80 1.75 2daeA13 ARG 18 HG2 0.01 -0.06 -0.09 -0.04 1.67 1.48 2daeA13 ARG 18 HG3 -0.04 -0.08 -0.12 -0.04 1.67 1.40 2daeA13 ARG 18 HD2 -0.05 -0.10 0.02 -0.04 3.22 3.04 2daeA13 ARG 18 HD3 -0.01 0.05 0.05 -0.04 3.22 3.27 2daeA13 GLN 19 H 0.02 0.26 -1.00 -0.55 8.47 7.20 2daeA13 GLN 19 HA -0.01 0.05 0.57 -0.75 4.36 4.22 2daeA13 GLN 19 HB2 -0.06 0.26 0.20 -0.04 2.15 2.51 2daeA13 GLN 19 HB3 -0.06 -0.07 -0.01 -0.04 2.02 1.84 2daeA13 GLN 19 HG2 0.00 -0.04 -0.06 -0.04 2.40 2.26 2daeA13 GLN 19 HG3 -0.12 0.01 0.02 -0.04 2.39 2.26 2daeA13 GLN 19 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 2daeA13 GLN 19 HE22 -0.01 -0.04 0.00 -0.04 7.69 7.61 2daeA13 LYS 20 H -0.04 0.31 0.20 -0.55 8.42 8.34 2daeA13 LYS 20 HA -0.23 0.01 0.49 -0.75 4.32 3.84 2daeA13 LYS 20 HB2 -0.10 -0.03 0.20 -0.04 1.87 1.91 2daeA13 LYS 20 HB3 -0.66 -0.06 0.04 -0.04 1.79 1.07 2daeA13 LYS 20 HG2 -0.16 -0.02 0.04 -0.04 1.46 1.28 2daeA13 LYS 20 HG3 -0.09 0.05 0.05 -0.04 1.46 1.43 2daeA13 LYS 20 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 2daeA13 LYS 20 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.55 2daeA13 LYS 20 HE2 -0.01 -0.08 -0.04 -0.04 2.99 2.83 2daeA13 LYS 20 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 2daeA13 PHE 21 H 0.10 0.99 -0.22 -0.55 8.34 8.65 2daeA13 PHE 21 HA -0.02 0.18 0.81 -0.75 4.62 4.84 2daeA13 PHE 21 HB2 -0.03 -0.05 -0.03 -0.04 3.15 2.99 2daeA13 PHE 21 HB3 -0.04 -0.05 -0.04 -0.04 3.06 2.90 2daeA13 PHE 21 HD2 -0.02 0.01 -0.07 -0.04 7.28 7.16 2daeA13 PHE 21 HE2 -0.01 0.01 -0.24 -0.04 7.38 7.09 2daeA13 PHE 21 HZ -0.01 0.08 -0.07 -0.04 7.32 7.28 2daeA13 PRO 22 HA 0.03 0.19 0.65 -0.51 4.44 4.81 2daeA13 PRO 22 HB2 0.00 -0.08 0.02 -0.04 2.28 2.18 2daeA13 PRO 22 HB3 0.01 0.08 0.17 -0.04 2.02 2.24 2daeA13 PRO 22 HG2 -0.01 -0.08 0.07 -0.04 2.03 1.96 2daeA13 PRO 22 HG3 -0.03 0.16 0.10 -0.04 2.03 2.22 2daeA13 PRO 22 HD2 -0.02 0.00 0.03 -0.04 3.68 3.65 2daeA13 PRO 22 HD3 -0.07 0.33 -0.78 -0.04 3.65 3.10 2daeA13 GLU 23 H 0.03 0.19 -0.11 -0.55 8.60 8.17 2daeA13 GLU 23 HA 0.02 0.14 0.59 -0.75 4.29 4.28 2daeA13 GLU 23 HB2 0.02 0.00 0.15 -0.04 2.09 2.21 2daeA13 GLU 23 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 2daeA13 GLU 23 HG2 0.05 -0.01 -0.00 -0.04 2.34 2.33 2daeA13 GLU 23 HG3 0.04 0.00 0.07 -0.04 2.34 2.42 2daeA13 VAL 24 H 0.03 0.54 -0.74 -0.55 8.24 7.52 2daeA13 VAL 24 HA -0.01 0.20 0.73 -0.75 4.13 4.29 2daeA13 VAL 24 HB 0.05 0.20 -0.15 -0.04 2.12 2.17 2daeA13 VAL 24 HG13 -0.15 -0.03 -0.18 -0.04 0.97 0.57 2daeA13 VAL 24 HG23 0.09 -0.03 -0.34 -0.04 0.95 0.64 2daeA13 PRO 25 HA -0.01 0.12 0.60 -0.51 4.44 4.64 2daeA13 PRO 25 HB2 0.00 -0.13 0.08 -0.04 2.28 2.19 2daeA13 PRO 25 HB3 0.01 0.11 0.09 -0.04 2.02 2.20 2daeA13 PRO 25 HG2 -0.03 -0.02 0.11 -0.04 2.03 2.05 2daeA13 PRO 25 HG3 0.06 0.14 0.06 -0.04 2.03 2.24 2daeA13 PRO 25 HD2 -0.14 0.09 0.14 -0.04 3.68 3.73 2daeA13 PRO 25 HD3 -0.02 0.26 0.14 -0.04 3.65 4.00 2daeA13 GLU 26 H -0.02 0.32 0.26 -0.55 8.60 8.61 2daeA13 GLU 26 HA -0.03 0.07 0.32 -0.75 4.29 3.89 2daeA13 GLU 26 HB2 -0.03 0.14 0.19 -0.04 2.09 2.34 2daeA13 GLU 26 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 2daeA13 GLU 26 HG2 -0.02 -0.14 0.04 -0.04 2.34 2.17 2daeA13 GLU 26 HG3 -0.05 0.07 0.04 -0.04 2.34 2.35 2daeA13 VAL 27 H -0.01 0.11 -0.32 -0.55 8.24 7.46 2daeA13 VAL 27 HA 0.00 0.02 0.31 -0.75 4.13 3.70 2daeA13 VAL 27 HB 0.01 0.01 0.07 -0.04 2.12 2.17 2daeA13 VAL 27 HG13 0.01 -0.00 -0.04 -0.04 0.97 0.90 2daeA13 VAL 27 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 2daeA13 VAL 28 H -0.04 0.55 -0.29 -0.55 8.24 7.91 2daeA13 VAL 28 HA -0.03 0.05 0.46 -0.75 4.13 3.85 2daeA13 VAL 28 HB -0.17 0.18 0.13 -0.04 2.12 2.22 2daeA13 VAL 28 HG13 -0.37 -0.00 -0.20 -0.04 0.97 0.36 2daeA13 VAL 28 HG23 -0.01 -0.01 -0.00 -0.04 0.95 0.89 2daeA13 VAL 29 H -0.09 0.30 -0.10 -0.55 8.24 7.81 2daeA13 VAL 29 HA -0.14 0.02 0.31 -0.75 4.13 3.57 2daeA13 VAL 29 HB -0.05 0.03 0.19 -0.04 2.12 2.25 2daeA13 VAL 29 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.78 2daeA13 VAL 29 HG23 -0.09 0.02 -0.14 -0.04 0.95 0.70 2daeA13 SER 30 H -0.02 0.70 -0.07 -0.55 8.46 8.52 2daeA13 SER 30 HA 0.01 -0.09 0.33 -0.75 4.49 3.98 2daeA13 SER 30 HB2 0.03 -0.06 0.05 -0.04 3.95 3.92 2daeA13 SER 30 HB3 0.00 0.19 0.09 -0.04 3.93 4.17 2daeA13 ARG 31 H -0.01 0.43 -0.09 -0.55 8.46 8.23 2daeA13 ARG 31 HA -0.00 -0.05 0.30 -0.75 4.34 3.83 2daeA13 ARG 31 HB2 0.00 0.11 0.18 -0.04 1.90 2.15 2daeA13 ARG 31 HB3 -0.01 0.09 -0.00 -0.04 1.80 1.83 2daeA13 ARG 31 HG2 0.00 -0.02 0.06 -0.04 1.67 1.67 2daeA13 ARG 31 HG3 0.01 -0.04 0.05 -0.04 1.67 1.65 2daeA13 ARG 31 HD2 0.02 0.00 -0.01 -0.04 3.22 3.20 2daeA13 ARG 31 HD3 0.02 0.02 -0.05 -0.04 3.22 3.17 2daeA13 CYS 32 H -0.05 0.52 -0.51 -0.55 8.50 7.91 2daeA13 CYS 32 HA -0.04 0.03 0.46 -0.75 4.58 4.27 2daeA13 CYS 32 HB2 -0.11 0.11 0.13 -0.04 2.97 3.06 2daeA13 CYS 32 HB3 -0.10 -0.10 0.08 -0.04 2.97 2.81 2daeA13 MET 33 H -0.03 0.73 0.21 -0.55 8.47 8.83 2daeA13 MET 33 HA -0.01 -0.03 0.43 -0.75 4.52 4.15 2daeA13 MET 33 HB2 0.01 0.07 0.20 -0.04 2.15 2.39 2daeA13 MET 33 HB3 0.02 -0.12 0.01 -0.04 2.03 1.89 2daeA13 MET 33 HG2 -0.02 0.04 0.03 -0.04 2.63 2.63 2daeA13 MET 33 HG3 0.00 -0.04 -0.08 -0.04 2.56 2.40 2daeA13 MET 33 HE3 0.05 -0.02 -0.00 -0.04 2.10 2.09 2daeA13 LEU 34 H 0.00 0.81 0.03 -0.55 8.37 8.66 2daeA13 LEU 34 HA 0.01 -0.07 0.21 -0.75 4.35 3.74 2daeA13 LEU 34 HB2 0.00 0.10 -0.08 -0.04 1.64 1.62 2daeA13 LEU 34 HB3 0.00 0.04 -0.06 -0.04 1.64 1.58 2daeA13 LEU 34 HG 0.02 -0.09 -0.09 -0.04 1.64 1.43 2daeA13 LEU 34 HD13 0.01 0.00 -0.08 -0.04 0.93 0.83 2daeA13 LEU 34 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 2daeA13 GLN 35 H -0.01 0.30 -0.88 -0.55 8.47 7.34 2daeA13 GLN 35 HA -0.00 0.05 0.58 -0.75 4.36 4.23 2daeA13 GLN 35 HB2 -0.01 0.28 0.27 -0.04 2.15 2.65 2daeA13 GLN 35 HB3 -0.01 -0.05 0.01 -0.04 2.02 1.93 2daeA13 GLN 35 HG2 0.00 -0.05 0.08 -0.04 2.40 2.39 2daeA13 GLN 35 HG3 0.00 0.03 0.05 -0.04 2.39 2.42 2daeA13 GLN 35 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 2daeA13 GLN 35 HE22 0.00 -0.03 0.00 -0.04 7.69 7.63 2daeA13 ASN 36 H -0.01 0.40 0.07 -0.55 8.53 8.45 2daeA13 ASN 36 HA -0.00 0.16 0.66 -0.75 4.76 4.82 2daeA13 ASN 36 HB2 -0.01 -0.12 0.08 -0.04 2.88 2.79 2daeA13 ASN 36 HB3 -0.00 -0.13 0.04 -0.04 2.79 2.66 2daeA13 ASN 36 HD21 -0.03 -0.00 -0.15 -0.04 7.03 6.81 2daeA13 ASN 36 HD22 -0.03 -0.03 -0.01 -0.04 7.74 7.63 2daeA13 ASN 37 H 0.00 0.26 -0.92 -0.55 8.53 7.33 2daeA13 ASN 37 HA 0.00 -0.00 0.19 -0.75 4.76 4.19 2daeA13 ASN 37 HB2 0.01 0.10 -0.22 -0.04 2.88 2.73 2daeA13 ASN 37 HB3 0.01 -0.06 0.16 -0.04 2.79 2.85 2daeA13 ASN 37 HD21 0.00 -0.04 -0.00 -0.04 7.03 6.95 2daeA13 ASN 37 HD22 0.00 0.00 -0.03 -0.04 7.74 7.67 2daeA13 ASN 38 H 0.01 0.66 -0.55 -0.55 8.53 8.10 2daeA13 ASN 38 HA 0.02 -0.16 0.25 -0.75 4.76 4.10 2daeA13 ASN 38 HB2 0.02 0.15 0.29 -0.04 2.88 3.29 2daeA13 ASN 38 HB3 0.03 -0.21 0.04 -0.04 2.79 2.62 2daeA13 ASN 38 HD21 0.03 -0.13 -0.20 -0.04 7.03 6.68 2daeA13 ASN 38 HD22 0.02 -0.02 -0.57 -0.04 7.74 7.13 2daeA13 ASN 39 H 0.01 0.10 0.09 -0.55 8.53 8.18 2daeA13 ASN 39 HA 0.02 0.28 0.94 -0.75 4.76 5.24 2daeA13 ASN 39 HB2 0.01 0.23 -0.08 -0.04 2.88 2.99 2daeA13 ASN 39 HB3 0.01 -0.32 -0.18 -0.04 2.79 2.27 2daeA13 ASN 39 HD21 0.01 0.17 -0.04 -0.04 7.03 7.13 2daeA13 ASN 39 HD22 0.01 -0.02 0.01 -0.04 7.74 7.69 2daeA13 LEU 40 H 0.02 0.13 0.15 -0.55 8.37 8.13 2daeA13 LEU 40 HA 0.04 0.27 0.82 -0.75 4.35 4.73 2daeA13 LEU 40 HB2 0.03 0.04 0.12 -0.04 1.64 1.79 2daeA13 LEU 40 HB3 0.02 -0.12 0.24 -0.04 1.64 1.74 2daeA13 LEU 40 HG 0.04 0.07 0.09 -0.04 1.64 1.79 2daeA13 LEU 40 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 2daeA13 LEU 40 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 2daeA13 ASP 41 H 0.03 0.16 0.19 -0.55 8.40 8.23 2daeA13 ASP 41 HA 0.05 0.15 0.53 -0.75 4.63 4.61 2daeA13 ASP 41 HB2 0.02 0.00 0.20 -0.04 2.71 2.89 2daeA13 ASP 41 HB3 0.02 0.10 0.03 -0.04 2.70 2.81 2daeA13 ALA 42 H 0.02 0.08 0.04 -0.55 8.40 7.99 2daeA13 ALA 42 HA 0.01 0.17 0.32 -0.75 4.34 4.09 2daeA13 ALA 42 HB3 0.01 0.06 0.07 -0.04 1.41 1.50 2daeA13 CYS 43 H 0.02 -0.08 -1.19 -0.55 8.50 6.70 2daeA13 CYS 43 HA -0.03 0.17 0.53 -0.75 4.58 4.49 2daeA13 CYS 43 HB2 -0.00 0.07 -0.14 -0.04 2.97 2.86 2daeA13 CYS 43 HB3 -0.01 0.08 -0.00 -0.04 2.97 2.99 2daeA13 CYS 44 H 0.07 0.51 0.14 -0.55 8.50 8.67 2daeA13 CYS 44 HA 0.26 -0.02 0.37 -0.75 4.58 4.43 2daeA13 CYS 44 HB2 0.22 0.07 0.18 -0.04 2.97 3.40 2daeA13 CYS 44 HB3 0.12 -0.04 0.22 -0.04 2.97 3.23 2daeA13 ALA 45 H 0.06 0.95 -0.11 -0.55 8.40 8.75 2daeA13 ALA 45 HA 0.06 -0.01 0.28 -0.75 4.34 3.92 2daeA13 ALA 45 HB3 0.03 0.03 -0.05 -0.04 1.41 1.38 2daeA13 VAL 46 H -0.01 0.40 -0.78 -0.55 8.24 7.29 2daeA13 VAL 46 HA -0.01 0.11 0.75 -0.75 4.13 4.23 2daeA13 VAL 46 HB -0.07 0.09 0.24 -0.04 2.12 2.35 2daeA13 VAL 46 HG13 -0.05 -0.03 -0.13 -0.04 0.97 0.72 2daeA13 VAL 46 HG23 -0.01 0.05 0.01 -0.04 0.95 0.95 2daeA13 LEU 47 H -0.21 0.90 0.24 -0.55 8.37 8.75 2daeA13 LEU 47 HA -0.40 -0.05 0.33 -0.75 4.35 3.48 2daeA13 LEU 47 HB2 -1.20 0.02 0.03 -0.04 1.64 0.45 2daeA13 LEU 47 HB3 -2.84 -0.00 -0.01 -0.04 1.64 -1.25 2daeA13 LEU 47 HG -0.40 0.03 -0.02 -0.04 1.64 1.22 2daeA13 LEU 47 HD13 -0.37 -0.03 -0.14 -0.04 0.93 0.35 2daeA13 LEU 47 HD23 -0.48 -0.01 -0.05 -0.04 0.89 0.30 2daeA13 SER 48 H 0.07 0.63 -0.73 -0.55 8.46 7.88 2daeA13 SER 48 HA 0.35 0.03 0.47 -0.75 4.49 4.58 2daeA13 SER 48 HB2 0.21 -0.07 -0.00 -0.04 3.95 4.05 2daeA13 SER 48 HB3 0.13 0.16 -0.00 -0.04 3.93 4.17 2daeA13 GLN 49 H 0.04 0.36 -0.01 -0.55 8.47 8.31 2daeA13 GLN 49 HA 0.06 0.07 0.60 -0.75 4.36 4.35 2daeA13 GLN 49 HB2 0.04 -0.04 0.15 -0.04 2.15 2.26 2daeA13 GLN 49 HB3 0.04 -0.03 0.13 -0.04 2.02 2.11 2daeA13 GLN 49 HG2 0.02 0.32 0.39 -0.04 2.40 3.08 2daeA13 GLN 49 HG3 0.01 0.12 0.07 -0.04 2.39 2.54 2daeA13 GLN 49 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 2daeA13 GLN 49 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 2daeA13 GLU 50 H -0.01 0.29 -0.56 -0.55 8.60 7.78 2daeA13 GLU 50 HA 0.06 0.16 0.71 -0.75 4.29 4.47 2daeA13 GLU 50 HB2 -0.14 0.03 -0.20 -0.04 2.09 1.74 2daeA13 GLU 50 HB3 -0.22 -0.03 -0.10 -0.04 1.99 1.60 2daeA13 GLU 50 HG2 -0.01 0.04 -0.16 -0.04 2.34 2.17 2daeA13 GLU 50 HG3 -0.09 -0.04 -0.15 -0.04 2.34 2.02 2daeA13 SER 51 H -0.05 0.68 0.10 -0.55 8.46 8.64 2daeA13 SER 51 HA -0.05 -0.01 0.33 -0.75 4.49 4.01 2daeA13 SER 51 HB2 0.16 0.19 0.24 -0.04 3.95 4.50 2daeA13 SER 51 HB3 0.13 -0.01 -0.02 -0.04 3.93 3.99 2daeA13 THR 52 H 0.13 0.33 -0.29 -0.55 8.28 7.90 2daeA13 THR 52 HA 0.27 0.01 0.35 -0.75 4.39 4.26 2daeA13 THR 52 HB 0.12 0.06 -0.02 -0.04 4.32 4.44 2daeA13 THR 52 HG23 0.11 0.00 -0.09 -0.04 1.22 1.21 2daeA13 ARG 53 H 0.17 0.23 -0.48 -0.55 8.46 7.83 2daeA13 ARG 53 HA 0.14 0.09 0.31 -0.75 4.34 4.12 2daeA13 ARG 53 HB2 0.16 0.13 0.23 -0.04 1.90 2.37 2daeA13 ARG 53 HB3 0.33 -0.05 -0.01 -0.04 1.80 2.04 2daeA13 ARG 53 HG2 0.07 0.01 0.08 -0.04 1.67 1.79 2daeA13 ARG 53 HG3 0.09 -0.07 0.05 -0.04 1.67 1.68 2daeA13 ARG 53 HD2 -0.04 -0.03 -0.09 -0.04 3.22 3.02 2daeA13 ARG 53 HD3 0.02 0.13 0.13 -0.04 3.22 3.46 2daeA13 TYR 54 H 0.37 0.48 -0.39 -0.55 8.29 8.19 2daeA13 TYR 54 HA 0.02 0.08 0.68 -0.75 4.56 4.58 2daeA13 TYR 54 HB2 0.02 0.15 0.13 -0.04 3.06 3.32 2daeA13 TYR 54 HB3 -0.00 -0.08 0.01 -0.04 2.98 2.87 2daeA13 TYR 54 HD2 0.00 0.06 -0.10 -0.04 7.15 7.08 2daeA13 TYR 54 HE2 -0.01 -0.03 -0.06 -0.04 6.85 6.71 2daeA13 LEU 55 H 0.18 0.52 0.07 -0.55 8.37 8.59 2daeA13 LEU 55 HA -0.10 0.01 0.53 -0.75 4.35 4.03 2daeA13 LEU 55 HB2 0.13 0.02 -0.01 -0.04 1.64 1.73 2daeA13 LEU 55 HB3 -0.23 -0.03 0.03 -0.04 1.64 1.37 2daeA13 LEU 55 HG 0.02 0.02 -0.03 -0.04 1.64 1.61 2daeA13 LEU 55 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.91 2daeA13 LEU 55 HD23 -0.14 -0.01 0.09 -0.04 0.89 0.78 2daeA13 TYR 56 H 0.14 0.29 -0.73 -0.55 8.29 7.44 2daeA13 TYR 56 HA 0.01 -0.02 0.58 -0.75 4.56 4.38 2daeA13 TYR 56 HB2 0.04 0.12 0.04 -0.04 3.06 3.22 2daeA13 TYR 56 HB3 0.02 0.02 0.02 -0.04 2.98 3.00 2daeA13 TYR 56 HD2 0.03 0.03 -0.07 -0.04 7.15 7.10 2daeA13 TYR 56 HE2 0.04 -0.08 -0.02 -0.04 6.85 6.75 2daeA13 GLY 57 H 0.00 0.09 -0.06 -0.55 8.43 7.91 2daeA13 GLY 57 HA2 -0.02 0.19 0.40 -0.51 4.01 4.07 2daeA13 GLY 57 HA3 -0.02 -0.09 0.32 -0.51 4.01 3.71 2daeA13 GLU 58 H 0.02 0.00 -0.06 -0.55 8.60 8.01 2daeA13 GLU 58 HA 0.00 -0.09 0.33 -0.75 4.29 3.78 2daeA13 GLU 58 HB2 0.03 0.03 0.02 -0.04 2.09 2.13 2daeA13 GLU 58 HB3 0.00 -0.03 -0.08 -0.04 1.99 1.84 2daeA13 GLU 58 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 2daeA13 GLU 58 HG3 0.00 -0.03 0.07 -0.04 2.34 2.33 2daeA13 GLY 59 H 0.00 -0.04 0.23 -0.55 8.43 8.08 2daeA13 GLY 59 HA2 0.02 0.17 0.49 -0.51 4.01 4.18 2daeA13 GLY 59 HA3 0.01 -0.07 0.42 -0.51 4.01 3.86 2daeA13 ASP 60 H -0.00 -0.09 -0.01 -0.55 8.40 7.75 2daeA13 ASP 60 HA -0.01 -0.07 0.27 -0.75 4.63 4.06 2daeA13 ASP 60 HB2 -0.02 0.11 -0.61 -0.04 2.71 2.14 2daeA13 ASP 60 HB3 -0.02 0.09 -0.11 -0.04 2.70 2.62 2daeA13 LEU 61 H -0.00 0.02 0.06 -0.55 8.37 7.90 2daeA13 LEU 61 HA 0.02 0.05 0.35 -0.75 4.35 4.01 2daeA13 LEU 61 HB2 0.04 -0.01 0.21 -0.04 1.64 1.83 2daeA13 LEU 61 HB3 0.04 0.04 0.15 -0.04 1.64 1.83 2daeA13 LEU 61 HG 0.01 -0.06 0.07 -0.04 1.64 1.61 2daeA13 LEU 61 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 2daeA13 LEU 61 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 2daeA13 ASN 62 H 0.09 0.16 0.10 -0.55 8.53 8.33 2daeA13 ASN 62 HA 0.06 0.28 0.72 -0.75 4.76 5.07 2daeA13 ASN 62 HB2 0.03 -0.00 -0.02 -0.04 2.88 2.84 2daeA13 ASN 62 HB3 0.03 0.09 -0.12 -0.04 2.79 2.75 2daeA13 ASN 62 HD21 0.04 -0.03 -0.14 -0.04 7.03 6.85 2daeA13 ASN 62 HD22 0.04 -0.00 0.02 -0.04 7.74 7.76 2daeA13 PHE 63 H 0.12 0.29 -0.03 -0.55 8.34 8.16 2daeA13 PHE 63 HA -0.03 0.09 0.73 -0.75 4.62 4.66 2daeA13 PHE 63 HB2 -0.04 -0.03 -0.25 -0.04 3.15 2.78 2daeA13 PHE 63 HB3 -0.08 0.05 0.14 -0.04 3.06 3.13 2daeA13 PHE 63 HD2 -0.04 0.09 0.01 -0.04 7.28 7.29 2daeA13 PHE 63 HE2 -0.02 -0.02 -0.01 -0.04 7.38 7.30 2daeA13 PHE 63 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 2daeA13 SER 64 H -0.14 0.30 0.10 -0.55 8.46 8.18 2daeA13 SER 64 HA -0.09 0.09 0.47 -0.75 4.49 4.21 2daeA13 SER 64 HB2 -0.02 0.20 0.02 -0.04 3.95 4.11 2daeA13 SER 64 HB3 -0.02 -0.07 -0.17 -0.04 3.93 3.63 2daeA13 ASP 65 H -0.06 0.18 0.14 -0.55 8.40 8.11 2daeA13 ASP 65 HA -0.08 0.18 0.86 -0.75 4.63 4.83 2daeA13 ASP 65 HB2 -0.05 0.07 -0.06 -0.04 2.71 2.64 2daeA13 ASP 65 HB3 -0.08 0.01 0.02 -0.04 2.70 2.61 2daeA13 ASP 66 H -0.04 0.16 0.13 -0.55 8.40 8.10 2daeA13 ASP 66 HA -0.02 0.11 0.63 -0.75 4.63 4.59 2daeA13 ASP 66 HB2 -0.02 0.02 -0.07 -0.04 2.71 2.61 2daeA13 ASP 66 HB3 -0.02 0.03 0.03 -0.04 2.70 2.69 2daeA13 SER 67 H -0.01 0.13 0.17 -0.55 8.46 8.20 2daeA13 SER 67 HA -0.01 0.22 0.98 -0.75 4.49 4.92 2daeA13 SER 67 HB2 -0.00 -0.00 0.14 -0.04 3.95 4.04 2daeA13 SER 67 HB3 -0.01 -0.00 0.01 -0.04 3.93 3.90 2daeA13 GLY 68 H -0.00 0.22 0.21 -0.55 8.43 8.32 2daeA13 GLY 68 HA2 -0.00 0.06 0.48 -0.51 4.01 4.04 2daeA13 GLY 68 HA3 -0.00 0.09 0.31 -0.51 4.01 3.90 2daeA13 ILE 69 H 0.00 0.13 0.15 -0.55 8.25 7.98 2daeA13 ILE 69 HA 0.00 0.17 0.81 -0.75 4.18 4.41 2daeA13 ILE 69 HB 0.00 -0.03 0.05 -0.04 1.89 1.87 2daeA13 ILE 69 HG12 0.00 0.14 0.04 -0.04 1.49 1.63 2daeA13 ILE 69 HG13 0.01 -0.05 0.18 -0.04 1.21 1.31 2daeA13 ILE 69 HG23 0.00 -0.00 -0.06 -0.04 0.93 0.83 2daeA13 ILE 69 HD13 0.00 -0.01 0.01 -0.04 0.88 0.85 2daeA13 SER 70 H 0.01 0.19 0.20 -0.55 8.46 8.31 2daeA13 SER 70 HA 0.01 0.20 0.95 -0.75 4.49 4.89 2daeA13 SER 70 HB2 0.01 0.01 0.03 -0.04 3.95 3.96 2daeA13 SER 70 HB3 0.01 0.08 0.07 -0.04 3.93 4.05 2daeA13 GLY 71 H 0.01 0.17 0.14 -0.55 8.43 8.21 2daeA13 GLY 71 HA2 0.01 0.23 0.89 -0.51 4.01 4.63 2daeA13 GLY 71 HA3 0.01 -0.02 0.26 -0.51 4.01 3.74 2daeA13 PRO 72 HA 0.01 0.16 0.52 -0.51 4.44 4.62 2daeA13 PRO 72 HB2 0.00 0.04 -0.09 -0.04 2.28 2.20 2daeA13 PRO 72 HB3 0.01 0.06 0.04 -0.04 2.02 2.09 2daeA13 PRO 72 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2daeA13 PRO 72 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 2daeA13 PRO 72 HD2 0.01 0.04 0.21 -0.04 3.68 3.89 2daeA13 PRO 72 HD3 0.01 0.20 0.23 -0.04 3.65 4.04 2daeA13 SER 73 H 0.01 0.07 -0.00 -0.55 8.46 7.98 2daeA13 SER 73 HA 0.00 -0.05 0.33 -0.75 4.49 4.03 2daeA13 SER 73 HB2 0.01 0.10 -0.52 -0.04 3.95 3.50 2daeA13 SER 73 HB3 0.01 -0.01 0.11 -0.04 3.93 4.00 2daeA13 SER 74 H 0.00 0.16 -0.03 -0.55 8.46 8.05 2daeA13 SER 74 HA 0.00 0.07 0.51 -0.75 4.49 4.32 2daeA13 SER 74 HB2 0.00 -0.06 -0.14 -0.04 3.95 3.71 2daeA13 SER 74 HB3 0.00 -0.01 -0.06 -0.04 3.93 3.82 2daeA13 GLY 75 H 0.00 0.17 -0.00 -0.55 8.43 8.06 2daeA13 GLY 75 HA2 0.00 0.08 0.20 -0.51 4.01 3.79 2daeA13 GLY 75 HA3 0.00 0.06 0.18 -0.51 4.01 3.75