============================================================================= 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 13.447 1.569 -2.695 -99.200 -91.000 HIS 15 0.900 10.289 10.008 0.918 -99.200 -91.000 PHE 21 1.000 -1.868 5.917 2.245 -99.200 -91.000 TYR 54 0.840 -3.127 -5.028 6.436 -99.200 -91.000 TYR 56 0.840 -11.829 3.127 11.813 -99.200 -91.000 PHE 63 1.000 -3.800 -9.224 14.874 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daeA10 GLY 1 HA2 -0.01 -0.10 0.18 -0.51 4.01 3.58 2daeA10 GLY 1 HA3 -0.00 -0.03 0.13 -0.51 4.01 3.60 2daeA10 SER 2 H -0.00 0.12 0.00 -0.55 8.46 8.03 2daeA10 SER 2 HA -0.00 0.24 0.94 -0.75 4.49 4.91 2daeA10 SER 2 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 2daeA10 SER 2 HB3 -0.00 -0.03 0.17 -0.04 3.93 4.02 2daeA10 SER 3 H -0.00 0.33 -0.08 -0.55 8.46 8.16 2daeA10 SER 3 HA -0.00 0.14 0.91 -0.75 4.49 4.78 2daeA10 SER 3 HB2 0.00 0.01 -0.03 -0.04 3.95 3.89 2daeA10 SER 3 HB3 0.00 0.04 0.06 -0.04 3.93 3.99 2daeA10 GLY 4 H -0.01 0.22 0.02 -0.55 8.43 8.12 2daeA10 GLY 4 HA2 -0.01 0.17 0.87 -0.51 4.01 4.53 2daeA10 GLY 4 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 2daeA10 SER 5 H -0.01 0.24 -0.14 -0.55 8.46 8.01 2daeA10 SER 5 HA -0.02 0.02 0.48 -0.75 4.49 4.21 2daeA10 SER 5 HB2 -0.05 0.15 -0.01 -0.04 3.95 4.00 2daeA10 SER 5 HB3 -0.04 0.13 0.10 -0.04 3.93 4.07 2daeA10 SER 6 H -0.02 0.09 0.12 -0.55 8.46 8.11 2daeA10 SER 6 HA -0.01 0.11 0.72 -0.75 4.49 4.56 2daeA10 SER 6 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 2daeA10 SER 6 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.97 2daeA10 GLY 7 H -0.01 0.06 0.15 -0.55 8.43 8.08 2daeA10 GLY 7 HA2 -0.01 0.02 0.30 -0.51 4.01 3.81 2daeA10 GLY 7 HA3 -0.01 -0.02 0.32 -0.51 4.01 3.80 2daeA10 GLN 8 H -0.01 0.01 0.06 -0.55 8.47 7.98 2daeA10 GLN 8 HA -0.01 -0.08 0.37 -0.75 4.36 3.89 2daeA10 GLN 8 HB2 -0.03 0.01 -0.29 -0.04 2.15 1.80 2daeA10 GLN 8 HB3 -0.06 0.20 0.06 -0.04 2.02 2.18 2daeA10 GLN 8 HG2 -0.07 0.01 0.02 -0.04 2.40 2.32 2daeA10 GLN 8 HG3 -0.02 -0.11 0.11 -0.04 2.39 2.33 2daeA10 GLN 8 HE21 -0.02 -0.04 0.02 -0.04 6.97 6.89 2daeA10 GLN 8 HE22 -0.02 0.01 0.00 -0.04 7.69 7.63 2daeA10 ILE 9 H 0.01 0.05 0.07 -0.55 8.25 7.83 2daeA10 ILE 9 HA 0.04 -0.02 0.24 -0.75 4.18 3.69 2daeA10 ILE 9 HB 0.08 0.02 0.07 -0.04 1.89 2.02 2daeA10 ILE 9 HG12 0.04 0.00 0.03 -0.04 1.49 1.52 2daeA10 ILE 9 HG13 0.08 0.03 -0.01 -0.04 1.21 1.27 2daeA10 ILE 9 HG23 0.29 -0.02 -0.23 -0.04 0.93 0.92 2daeA10 ILE 9 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.86 2daeA10 ASP 10 H 0.08 0.09 0.04 -0.55 8.40 8.07 2daeA10 ASP 10 HA 0.04 0.32 0.95 -0.75 4.63 5.18 2daeA10 ASP 10 HB2 0.03 0.25 -0.02 -0.04 2.71 2.93 2daeA10 ASP 10 HB3 0.05 -0.07 0.11 -0.04 2.70 2.76 2daeA10 PHE 11 H 0.20 0.35 0.03 -0.55 8.34 8.37 2daeA10 PHE 11 HA 0.03 0.07 0.39 -0.75 4.62 4.36 2daeA10 PHE 11 HB2 0.02 0.02 0.16 -0.04 3.15 3.31 2daeA10 PHE 11 HB3 0.05 0.05 -0.03 -0.04 3.06 3.09 2daeA10 PHE 11 HD2 0.02 -0.06 -0.11 -0.04 7.28 7.08 2daeA10 PHE 11 HE2 0.01 0.01 -0.05 -0.04 7.38 7.31 2daeA10 PHE 11 HZ 0.00 0.02 -0.03 -0.04 7.32 7.28 2daeA10 GLN 12 H 0.17 0.19 -0.04 -0.55 8.47 8.25 2daeA10 GLN 12 HA 0.09 0.08 0.30 -0.75 4.36 4.08 2daeA10 GLN 12 HB2 0.06 0.03 0.07 -0.04 2.15 2.27 2daeA10 GLN 12 HB3 0.05 0.03 -0.06 -0.04 2.02 1.99 2daeA10 GLN 12 HG2 0.01 0.01 -0.05 -0.04 2.40 2.32 2daeA10 GLN 12 HG3 0.00 0.02 0.02 -0.04 2.39 2.39 2daeA10 GLN 12 HE21 0.00 0.02 -0.07 -0.04 6.97 6.88 2daeA10 GLN 12 HE22 0.00 -0.04 -0.26 -0.04 7.69 7.34 2daeA10 VAL 13 H 0.09 0.06 -0.73 -0.55 8.24 7.11 2daeA10 VAL 13 HA 0.05 0.09 0.48 -0.75 4.13 4.00 2daeA10 VAL 13 HB 0.06 0.11 -0.02 -0.04 2.12 2.23 2daeA10 VAL 13 HG13 0.03 -0.03 -0.32 -0.04 0.97 0.61 2daeA10 VAL 13 HG23 0.03 -0.00 -0.12 -0.04 0.95 0.82 2daeA10 LEU 14 H 0.11 0.36 0.00 -0.55 8.37 8.29 2daeA10 LEU 14 HA 0.03 0.04 0.47 -0.75 4.35 4.14 2daeA10 LEU 14 HB2 0.02 -0.05 0.04 -0.04 1.64 1.61 2daeA10 LEU 14 HB3 0.08 0.02 0.24 -0.04 1.64 1.93 2daeA10 LEU 14 HG -0.08 0.07 -0.26 -0.04 1.64 1.34 2daeA10 LEU 14 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.72 2daeA10 LEU 14 HD23 -0.31 -0.02 -0.04 -0.04 0.89 0.48 2daeA10 HIS 15 H 0.13 0.86 0.07 -0.55 8.41 8.93 2daeA10 HIS 15 HA -0.03 0.01 0.31 -0.75 4.63 4.17 2daeA10 HIS 15 HB2 -0.00 -0.03 0.01 -0.04 3.26 3.20 2daeA10 HIS 15 HB3 0.02 0.07 0.05 -0.04 3.20 3.30 2daeA10 HIS 15 HD2 -0.00 -0.02 -0.04 -0.04 6.97 6.86 2daeA10 HIS 15 HE1 -0.00 0.02 -0.07 -0.04 7.75 7.65 2daeA10 ASP 16 H 0.14 0.35 -0.32 -0.55 8.40 8.03 2daeA10 ASP 16 HA 0.13 0.00 0.28 -0.75 4.63 4.29 2daeA10 ASP 16 HB2 0.05 0.10 0.13 -0.04 2.71 2.95 2daeA10 ASP 16 HB3 0.07 0.13 0.02 -0.04 2.70 2.88 2daeA10 LEU 17 H 0.09 0.36 -0.49 -0.55 8.37 7.78 2daeA10 LEU 17 HA 0.20 -0.01 0.56 -0.75 4.35 4.35 2daeA10 LEU 17 HB2 0.05 0.11 0.25 -0.04 1.64 2.00 2daeA10 LEU 17 HB3 0.08 -0.09 0.02 -0.04 1.64 1.61 2daeA10 LEU 17 HG 0.06 0.14 0.12 -0.04 1.64 1.92 2daeA10 LEU 17 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 2daeA10 LEU 17 HD23 0.08 -0.00 0.06 -0.04 0.89 0.99 2daeA10 ARG 18 H 0.04 0.78 0.11 -0.55 8.46 8.84 2daeA10 ARG 18 HA 0.03 0.12 0.14 -0.75 4.34 3.87 2daeA10 ARG 18 HB2 -0.15 0.11 0.11 -0.04 1.90 1.93 2daeA10 ARG 18 HB3 -0.12 -0.02 -0.04 -0.04 1.80 1.58 2daeA10 ARG 18 HG2 -0.05 -0.02 -0.05 -0.04 1.67 1.50 2daeA10 ARG 18 HG3 -0.09 -0.12 -0.36 -0.04 1.67 1.06 2daeA10 ARG 18 HD2 -0.15 0.05 -0.02 -0.04 3.22 3.06 2daeA10 ARG 18 HD3 -0.11 -0.03 -0.01 -0.04 3.22 3.03 2daeA10 GLN 19 H 0.05 0.48 -0.51 -0.55 8.47 7.95 2daeA10 GLN 19 HA -0.01 -0.01 0.34 -0.75 4.36 3.92 2daeA10 GLN 19 HB2 0.08 0.17 0.07 -0.04 2.15 2.43 2daeA10 GLN 19 HB3 0.02 -0.03 -0.05 -0.04 2.02 1.92 2daeA10 GLN 19 HG2 0.03 -0.04 -0.04 -0.04 2.40 2.30 2daeA10 GLN 19 HG3 0.17 -0.04 -0.05 -0.04 2.39 2.43 2daeA10 GLN 19 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.92 2daeA10 GLN 19 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 2daeA10 LYS 20 H 0.05 0.30 -0.04 -0.55 8.42 8.17 2daeA10 LYS 20 HA -0.19 0.00 0.51 -0.75 4.32 3.88 2daeA10 LYS 20 HB2 0.11 0.03 0.22 -0.04 1.87 2.20 2daeA10 LYS 20 HB3 -0.53 -0.08 0.06 -0.04 1.79 1.19 2daeA10 LYS 20 HG2 -0.09 -0.04 0.05 -0.04 1.46 1.34 2daeA10 LYS 20 HG3 -0.01 0.03 0.08 -0.04 1.46 1.51 2daeA10 LYS 20 HD2 0.11 0.06 0.01 -0.04 1.69 1.83 2daeA10 LYS 20 HD3 0.08 -0.08 0.02 -0.04 1.68 1.67 2daeA10 LYS 20 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 2daeA10 LYS 20 HE3 0.04 -0.06 -0.02 -0.04 2.99 2.91 2daeA10 PHE 21 H 0.19 0.93 -0.21 -0.55 8.34 8.70 2daeA10 PHE 21 HA -0.02 0.12 0.88 -0.75 4.62 4.85 2daeA10 PHE 21 HB2 -0.04 -0.02 -0.01 -0.04 3.15 3.04 2daeA10 PHE 21 HB3 -0.04 -0.12 0.03 -0.04 3.06 2.89 2daeA10 PHE 21 HD2 -0.02 0.05 -0.08 -0.04 7.28 7.19 2daeA10 PHE 21 HE2 -0.01 -0.01 -0.16 -0.04 7.38 7.17 2daeA10 PHE 21 HZ -0.01 0.02 -0.02 -0.04 7.32 7.28 2daeA10 PRO 22 HA -0.00 0.05 0.60 -0.51 4.44 4.58 2daeA10 PRO 22 HB2 -0.02 -0.08 -0.02 -0.04 2.28 2.12 2daeA10 PRO 22 HB3 -0.03 -0.00 0.08 -0.04 2.02 2.02 2daeA10 PRO 22 HG2 -0.02 -0.11 0.08 -0.04 2.03 1.94 2daeA10 PRO 22 HG3 -0.03 0.15 0.11 -0.04 2.03 2.21 2daeA10 PRO 22 HD2 -0.04 -0.06 0.07 -0.04 3.68 3.61 2daeA10 PRO 22 HD3 -0.06 0.31 -0.76 -0.04 3.65 3.09 2daeA10 GLU 23 H 0.01 0.12 -0.03 -0.55 8.60 8.16 2daeA10 GLU 23 HA 0.01 0.07 0.41 -0.75 4.29 4.02 2daeA10 GLU 23 HB2 0.02 0.03 0.00 -0.04 2.09 2.10 2daeA10 GLU 23 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 2daeA10 GLU 23 HG2 0.04 -0.09 0.06 -0.04 2.34 2.31 2daeA10 GLU 23 HG3 0.05 0.04 -0.15 -0.04 2.34 2.24 2daeA10 VAL 24 H 0.07 -0.03 -0.32 -0.55 8.24 7.41 2daeA10 VAL 24 HA -0.01 0.07 0.27 -0.75 4.13 3.71 2daeA10 VAL 24 HB 0.08 0.14 -0.08 -0.04 2.12 2.22 2daeA10 VAL 24 HG13 -0.15 -0.01 -0.19 -0.04 0.97 0.57 2daeA10 VAL 24 HG23 0.15 -0.02 -0.03 -0.04 0.95 1.01 2daeA10 PRO 25 HA -0.03 0.17 0.60 -0.51 4.44 4.67 2daeA10 PRO 25 HB2 -0.02 -0.17 0.06 -0.04 2.28 2.12 2daeA10 PRO 25 HB3 0.00 0.13 0.11 -0.04 2.02 2.22 2daeA10 PRO 25 HG2 -0.07 -0.04 0.10 -0.04 2.03 1.98 2daeA10 PRO 25 HG3 0.05 0.13 0.07 -0.04 2.03 2.25 2daeA10 PRO 25 HD2 -0.18 0.04 0.12 -0.04 3.68 3.62 2daeA10 PRO 25 HD3 -0.03 0.21 0.16 -0.04 3.65 3.95 2daeA10 GLU 26 H -0.04 0.34 0.22 -0.55 8.60 8.57 2daeA10 GLU 26 HA -0.06 0.09 0.31 -0.75 4.29 3.87 2daeA10 GLU 26 HB2 -0.07 0.17 0.16 -0.04 2.09 2.31 2daeA10 GLU 26 HB3 -0.06 -0.05 0.11 -0.04 1.99 1.96 2daeA10 GLU 26 HG2 -0.07 -0.13 -0.03 -0.04 2.34 2.07 2daeA10 GLU 26 HG3 -0.10 0.06 -0.00 -0.04 2.34 2.26 2daeA10 VAL 27 H -0.03 0.16 -0.17 -0.55 8.24 7.65 2daeA10 VAL 27 HA -0.02 0.01 0.31 -0.75 4.13 3.68 2daeA10 VAL 27 HB -0.01 0.02 0.08 -0.04 2.12 2.17 2daeA10 VAL 27 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 2daeA10 VAL 27 HG23 -0.00 0.01 -0.10 -0.04 0.95 0.82 2daeA10 VAL 28 H -0.05 0.37 -0.48 -0.55 8.24 7.52 2daeA10 VAL 28 HA -0.04 0.04 0.51 -0.75 4.13 3.89 2daeA10 VAL 28 HB -0.17 0.21 0.13 -0.04 2.12 2.25 2daeA10 VAL 28 HG13 -0.38 -0.01 -0.14 -0.04 0.97 0.41 2daeA10 VAL 28 HG23 0.04 -0.02 -0.01 -0.04 0.95 0.92 2daeA10 VAL 29 H -0.10 0.45 0.01 -0.55 8.24 8.06 2daeA10 VAL 29 HA -0.15 0.00 0.33 -0.75 4.13 3.56 2daeA10 VAL 29 HB -0.08 -0.02 0.14 -0.04 2.12 2.12 2daeA10 VAL 29 HG13 -0.11 -0.03 -0.08 -0.04 0.97 0.72 2daeA10 VAL 29 HG23 -0.12 0.02 -0.25 -0.04 0.95 0.56 2daeA10 SER 30 H -0.05 0.94 -0.09 -0.55 8.46 8.72 2daeA10 SER 30 HA -0.01 -0.07 0.32 -0.75 4.49 3.98 2daeA10 SER 30 HB2 0.00 -0.06 0.00 -0.04 3.95 3.86 2daeA10 SER 30 HB3 -0.01 0.19 0.06 -0.04 3.93 4.12 2daeA10 ARG 31 H -0.02 0.47 -0.15 -0.55 8.46 8.20 2daeA10 ARG 31 HA -0.01 -0.05 0.29 -0.75 4.34 3.81 2daeA10 ARG 31 HB2 -0.01 0.12 0.19 -0.04 1.90 2.15 2daeA10 ARG 31 HB3 -0.02 0.11 0.02 -0.04 1.80 1.86 2daeA10 ARG 31 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.60 2daeA10 ARG 31 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.63 2daeA10 ARG 31 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 2daeA10 ARG 31 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 2daeA10 CYS 32 H -0.06 0.44 -0.53 -0.55 8.50 7.81 2daeA10 CYS 32 HA -0.04 0.03 0.39 -0.75 4.58 4.20 2daeA10 CYS 32 HB2 -0.11 0.06 0.11 -0.04 2.97 2.99 2daeA10 CYS 32 HB3 -0.10 0.07 0.15 -0.04 2.97 3.04 2daeA10 MET 33 H -0.04 0.55 0.09 -0.55 8.47 8.52 2daeA10 MET 33 HA -0.02 -0.04 0.42 -0.75 4.52 4.12 2daeA10 MET 33 HB2 -0.00 0.17 0.27 -0.04 2.15 2.54 2daeA10 MET 33 HB3 0.01 -0.14 0.03 -0.04 2.03 1.89 2daeA10 MET 33 HG2 -0.03 0.04 0.05 -0.04 2.63 2.64 2daeA10 MET 33 HG3 -0.01 -0.02 -0.03 -0.04 2.56 2.46 2daeA10 MET 33 HE3 0.05 -0.05 -0.01 -0.04 2.10 2.06 2daeA10 LEU 34 H -0.00 0.62 -0.03 -0.55 8.37 8.41 2daeA10 LEU 34 HA 0.00 -0.06 0.27 -0.75 4.35 3.81 2daeA10 LEU 34 HB2 -0.00 0.10 0.01 -0.04 1.64 1.71 2daeA10 LEU 34 HB3 0.00 0.03 -0.00 -0.04 1.64 1.63 2daeA10 LEU 34 HG 0.01 -0.06 -0.04 -0.04 1.64 1.52 2daeA10 LEU 34 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 2daeA10 LEU 34 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2daeA10 GLN 35 H -0.01 0.26 -1.01 -0.55 8.47 7.16 2daeA10 GLN 35 HA -0.01 0.07 0.69 -0.75 4.36 4.36 2daeA10 GLN 35 HB2 -0.02 0.19 0.21 -0.04 2.15 2.49 2daeA10 GLN 35 HB3 -0.01 -0.09 0.05 -0.04 2.02 1.92 2daeA10 GLN 35 HG2 -0.01 -0.09 -0.08 -0.04 2.40 2.19 2daeA10 GLN 35 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.32 2daeA10 GLN 35 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 2daeA10 GLN 35 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.62 2daeA10 ASN 36 H -0.01 0.38 0.09 -0.55 8.53 8.44 2daeA10 ASN 36 HA -0.01 0.18 0.79 -0.75 4.76 4.97 2daeA10 ASN 36 HB2 -0.02 -0.12 0.05 -0.04 2.88 2.76 2daeA10 ASN 36 HB3 -0.01 -0.13 0.05 -0.04 2.79 2.66 2daeA10 ASN 36 HD21 -0.02 0.01 -0.10 -0.04 7.03 6.88 2daeA10 ASN 36 HD22 -0.01 -0.01 -0.07 -0.04 7.74 7.61 2daeA10 ASN 37 H -0.00 0.22 -0.70 -0.55 8.53 7.50 2daeA10 ASN 37 HA -0.00 0.00 0.18 -0.75 4.76 4.19 2daeA10 ASN 37 HB2 -0.00 -0.04 0.15 -0.04 2.88 2.94 2daeA10 ASN 37 HB3 -0.00 0.00 -0.03 -0.04 2.79 2.72 2daeA10 ASN 37 HD21 -0.00 0.06 -0.31 -0.04 7.03 6.74 2daeA10 ASN 37 HD22 -0.00 -0.04 -0.24 -0.04 7.74 7.42 2daeA10 ASN 38 H -0.00 0.55 -0.49 -0.55 8.53 8.05 2daeA10 ASN 38 HA 0.01 -0.16 0.24 -0.75 4.76 4.09 2daeA10 ASN 38 HB2 0.01 0.23 -0.02 -0.04 2.88 3.06 2daeA10 ASN 38 HB3 0.02 -0.10 -0.00 -0.04 2.79 2.67 2daeA10 ASN 38 HD21 0.00 0.07 -0.38 -0.04 7.03 6.68 2daeA10 ASN 38 HD22 0.01 -0.14 -0.73 -0.04 7.74 6.84 2daeA10 ASN 39 H -0.00 0.08 0.07 -0.55 8.53 8.13 2daeA10 ASN 39 HA 0.01 0.29 0.96 -0.75 4.76 5.26 2daeA10 ASN 39 HB2 -0.01 0.24 -0.05 -0.04 2.88 3.02 2daeA10 ASN 39 HB3 -0.00 -0.35 -0.16 -0.04 2.79 2.23 2daeA10 ASN 39 HD21 -0.00 0.45 -0.12 -0.04 7.03 7.32 2daeA10 ASN 39 HD22 0.00 -0.05 -0.03 -0.04 7.74 7.62 2daeA10 LEU 40 H 0.01 0.13 0.13 -0.55 8.37 8.10 2daeA10 LEU 40 HA 0.03 0.28 0.78 -0.75 4.35 4.68 2daeA10 LEU 40 HB2 0.02 0.04 0.12 -0.04 1.64 1.78 2daeA10 LEU 40 HB3 0.02 -0.10 0.19 -0.04 1.64 1.72 2daeA10 LEU 40 HG 0.04 0.12 0.07 -0.04 1.64 1.83 2daeA10 LEU 40 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 2daeA10 LEU 40 HD23 0.05 0.00 -0.09 -0.04 0.89 0.81 2daeA10 ASP 41 H 0.02 0.16 0.16 -0.55 8.40 8.19 2daeA10 ASP 41 HA 0.04 0.14 0.43 -0.75 4.63 4.50 2daeA10 ASP 41 HB2 0.02 -0.02 0.20 -0.04 2.71 2.87 2daeA10 ASP 41 HB3 0.02 0.08 -0.03 -0.04 2.70 2.72 2daeA10 ALA 42 H 0.01 0.09 -0.04 -0.55 8.40 7.91 2daeA10 ALA 42 HA -0.00 0.09 0.27 -0.75 4.34 3.95 2daeA10 ALA 42 HB3 -0.00 0.04 0.00 -0.04 1.41 1.41 2daeA10 CYS 43 H -0.02 -0.00 -0.95 -0.55 8.50 6.99 2daeA10 CYS 43 HA -0.07 0.07 0.36 -0.75 4.58 4.19 2daeA10 CYS 43 HB2 -0.04 0.13 -0.04 -0.04 2.97 2.98 2daeA10 CYS 43 HB3 -0.07 0.11 0.05 -0.04 2.97 3.02 2daeA10 CYS 44 H -0.01 0.61 0.08 -0.55 8.50 8.64 2daeA10 CYS 44 HA -0.11 -0.02 0.34 -0.75 4.58 4.04 2daeA10 CYS 44 HB2 0.19 0.03 0.13 -0.04 2.97 3.29 2daeA10 CYS 44 HB3 0.09 -0.04 0.25 -0.04 2.97 3.24 2daeA10 ALA 45 H 0.03 0.73 -0.11 -0.55 8.40 8.50 2daeA10 ALA 45 HA 0.05 -0.02 0.29 -0.75 4.34 3.91 2daeA10 ALA 45 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 2daeA10 VAL 46 H -0.05 0.39 -0.36 -0.55 8.24 7.67 2daeA10 VAL 46 HA -0.03 -0.00 0.48 -0.75 4.13 3.82 2daeA10 VAL 46 HB -0.10 0.08 0.27 -0.04 2.12 2.33 2daeA10 VAL 46 HG13 -0.06 -0.03 -0.03 -0.04 0.97 0.80 2daeA10 VAL 46 HG23 -0.03 -0.04 0.06 -0.04 0.95 0.90 2daeA10 LEU 47 H -0.24 0.92 0.15 -0.55 8.37 8.66 2daeA10 LEU 47 HA -0.30 -0.11 0.34 -0.75 4.35 3.53 2daeA10 LEU 47 HB2 -1.31 0.08 0.11 -0.04 1.64 0.49 2daeA10 LEU 47 HB3 -1.82 -0.04 -0.04 -0.04 1.64 -0.30 2daeA10 LEU 47 HG -0.41 0.04 -0.04 -0.04 1.64 1.19 2daeA10 LEU 47 HD13 -0.71 -0.03 -0.18 -0.04 0.93 -0.02 2daeA10 LEU 47 HD23 -0.38 -0.02 -0.04 -0.04 0.89 0.41 2daeA10 SER 48 H 0.06 0.95 -0.15 -0.55 8.46 8.77 2daeA10 SER 48 HA 0.36 -0.06 0.29 -0.75 4.49 4.33 2daeA10 SER 48 HB2 0.21 -0.08 0.03 -0.04 3.95 4.06 2daeA10 SER 48 HB3 0.10 0.27 0.08 -0.04 3.93 4.34 2daeA10 GLN 49 H 0.02 0.52 -0.33 -0.55 8.47 8.13 2daeA10 GLN 49 HA 0.04 0.04 0.71 -0.75 4.36 4.40 2daeA10 GLN 49 HB2 0.00 0.09 0.24 -0.04 2.15 2.45 2daeA10 GLN 49 HB3 0.02 -0.06 0.01 -0.04 2.02 1.95 2daeA10 GLN 49 HG2 0.02 0.01 -0.02 -0.04 2.40 2.37 2daeA10 GLN 49 HG3 0.01 -0.04 0.03 -0.04 2.39 2.36 2daeA10 GLN 49 HE21 0.02 0.04 -0.14 -0.04 6.97 6.84 2daeA10 GLN 49 HE22 -0.00 -0.04 -0.00 -0.04 7.69 7.60 2daeA10 GLU 50 H -0.03 0.83 0.15 -0.55 8.60 9.01 2daeA10 GLU 50 HA 0.02 0.02 0.31 -0.75 4.29 3.88 2daeA10 GLU 50 HB2 -0.12 0.01 -0.17 -0.04 2.09 1.78 2daeA10 GLU 50 HB3 -0.19 -0.04 -0.05 -0.04 1.99 1.67 2daeA10 GLU 50 HG2 -0.10 -0.03 -0.08 -0.04 2.34 2.09 2daeA10 GLU 50 HG3 -0.03 0.02 -0.03 -0.04 2.34 2.27 2daeA10 SER 51 H -0.06 0.62 -0.03 -0.55 8.46 8.44 2daeA10 SER 51 HA -0.10 -0.04 0.28 -0.75 4.49 3.88 2daeA10 SER 51 HB2 0.08 -0.04 0.01 -0.04 3.95 3.96 2daeA10 SER 51 HB3 0.14 0.09 -0.01 -0.04 3.93 4.11 2daeA10 THR 52 H 0.10 0.35 -0.28 -0.55 8.28 7.90 2daeA10 THR 52 HA 0.20 -0.15 0.36 -0.75 4.39 4.04 2daeA10 THR 52 HB 0.07 0.27 0.18 -0.04 4.32 4.79 2daeA10 THR 52 HG23 0.03 -0.05 -0.03 -0.04 1.22 1.14 2daeA10 ARG 53 H 0.13 0.53 -0.36 -0.55 8.46 8.20 2daeA10 ARG 53 HA 0.12 0.12 0.01 -0.75 4.34 3.84 2daeA10 ARG 53 HB2 0.13 -0.11 0.11 -0.04 1.90 2.00 2daeA10 ARG 53 HB3 0.35 -0.06 0.06 -0.04 1.80 2.11 2daeA10 ARG 53 HG2 0.08 0.03 -0.02 -0.04 1.67 1.72 2daeA10 ARG 53 HG3 0.08 0.12 0.06 -0.04 1.67 1.89 2daeA10 ARG 53 HD2 0.10 -0.12 -0.01 -0.04 3.22 3.15 2daeA10 ARG 53 HD3 0.11 -0.12 -0.05 -0.04 3.22 3.12 2daeA10 TYR 54 H 0.40 0.44 -0.09 -0.55 8.29 8.49 2daeA10 TYR 54 HA 0.04 0.03 0.51 -0.75 4.56 4.38 2daeA10 TYR 54 HB2 0.03 0.12 0.14 -0.04 3.06 3.31 2daeA10 TYR 54 HB3 0.01 -0.09 -0.02 -0.04 2.98 2.84 2daeA10 TYR 54 HD2 -0.01 0.04 -0.05 -0.04 7.15 7.09 2daeA10 TYR 54 HE2 -0.03 -0.04 -0.05 -0.04 6.85 6.69 2daeA10 LEU 55 H 0.21 0.38 -0.28 -0.55 8.37 8.14 2daeA10 LEU 55 HA 0.09 0.09 0.55 -0.75 4.35 4.32 2daeA10 LEU 55 HB2 0.22 -0.00 0.10 -0.04 1.64 1.92 2daeA10 LEU 55 HB3 0.11 -0.08 0.11 -0.04 1.64 1.74 2daeA10 LEU 55 HG 0.12 0.01 -0.20 -0.04 1.64 1.52 2daeA10 LEU 55 HD13 0.13 -0.03 -0.26 -0.04 0.93 0.73 2daeA10 LEU 55 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 2daeA10 TYR 56 H 0.37 0.02 0.14 -0.55 8.29 8.27 2daeA10 TYR 56 HA 0.04 -0.00 0.36 -0.75 4.56 4.20 2daeA10 TYR 56 HB2 0.04 0.04 0.10 -0.04 3.06 3.20 2daeA10 TYR 56 HB3 0.03 -0.05 0.03 -0.04 2.98 2.95 2daeA10 TYR 56 HD2 0.03 -0.00 0.09 -0.04 7.15 7.22 2daeA10 TYR 56 HE2 0.02 -0.01 0.02 -0.04 6.85 6.83 2daeA10 GLY 57 H 0.17 0.38 -0.85 -0.55 8.43 7.59 2daeA10 GLY 57 HA2 0.09 0.18 0.37 -0.51 4.01 4.14 2daeA10 GLY 57 HA3 0.08 -0.02 0.93 -0.51 4.01 4.50 2daeA10 GLU 58 H 0.11 -0.03 -0.33 -0.55 8.60 7.80 2daeA10 GLU 58 HA 0.05 -0.12 0.23 -0.75 4.29 3.70 2daeA10 GLU 58 HB2 0.09 -0.08 -0.58 -0.04 2.09 1.48 2daeA10 GLU 58 HB3 0.07 0.28 0.08 -0.04 1.99 2.37 2daeA10 GLU 58 HG2 0.04 0.01 0.06 -0.04 2.34 2.40 2daeA10 GLU 58 HG3 0.03 -0.11 0.12 -0.04 2.34 2.33 2daeA10 GLY 59 H 0.03 -0.02 0.11 -0.55 8.43 8.00 2daeA10 GLY 59 HA2 0.02 -0.12 0.37 -0.51 4.01 3.77 2daeA10 GLY 59 HA3 0.02 -0.07 0.36 -0.51 4.01 3.81 2daeA10 ASP 60 H 0.02 -0.08 0.16 -0.55 8.40 7.96 2daeA10 ASP 60 HA 0.02 -0.11 0.36 -0.75 4.63 4.14 2daeA10 ASP 60 HB2 0.02 0.15 -0.35 -0.04 2.71 2.49 2daeA10 ASP 60 HB3 0.01 -0.03 0.06 -0.04 2.70 2.71 2daeA10 LEU 61 H 0.01 -0.08 0.09 -0.55 8.37 7.84 2daeA10 LEU 61 HA 0.01 -0.16 0.41 -0.75 4.35 3.86 2daeA10 LEU 61 HB2 -0.00 0.45 0.07 -0.04 1.64 2.12 2daeA10 LEU 61 HB3 -0.07 -0.06 0.01 -0.04 1.64 1.48 2daeA10 LEU 61 HG -0.01 -0.12 -0.02 -0.04 1.64 1.45 2daeA10 LEU 61 HD13 0.01 -0.00 -0.20 -0.04 0.93 0.70 2daeA10 LEU 61 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 2daeA10 ASN 62 H 0.05 0.08 0.08 -0.55 8.53 8.20 2daeA10 ASN 62 HA 0.06 0.32 0.71 -0.75 4.76 5.09 2daeA10 ASN 62 HB2 0.02 -0.14 0.04 -0.04 2.88 2.75 2daeA10 ASN 62 HB3 0.02 0.04 -0.01 -0.04 2.79 2.80 2daeA10 ASN 62 HD21 0.04 0.08 0.10 -0.04 7.03 7.21 2daeA10 ASN 62 HD22 0.04 -0.05 -0.08 -0.04 7.74 7.61 2daeA10 PHE 63 H 0.13 0.47 0.16 -0.55 8.34 8.55 2daeA10 PHE 63 HA -0.03 0.09 0.90 -0.75 4.62 4.82 2daeA10 PHE 63 HB2 -0.08 -0.05 -0.12 -0.04 3.15 2.86 2daeA10 PHE 63 HB3 -0.04 0.12 -0.07 -0.04 3.06 3.03 2daeA10 PHE 63 HD2 -0.04 0.13 -0.02 -0.04 7.28 7.31 2daeA10 PHE 63 HE2 -0.02 -0.02 0.05 -0.04 7.38 7.34 2daeA10 PHE 63 HZ -0.02 -0.04 0.04 -0.04 7.32 7.26 2daeA10 SER 64 H -0.46 0.08 0.16 -0.55 8.46 7.70 2daeA10 SER 64 HA -0.02 0.16 0.69 -0.75 4.49 4.57 2daeA10 SER 64 HB2 -0.05 0.01 0.03 -0.04 3.95 3.90 2daeA10 SER 64 HB3 -0.14 -0.01 0.09 -0.04 3.93 3.83 2daeA10 ASP 65 H 0.02 0.33 0.28 -0.55 8.40 8.48 2daeA10 ASP 65 HA 0.07 0.07 0.67 -0.75 4.63 4.69 2daeA10 ASP 65 HB2 0.11 0.13 -0.26 -0.04 2.71 2.65 2daeA10 ASP 65 HB3 0.05 0.01 -0.12 -0.04 2.70 2.59 2daeA10 ASP 66 H 0.02 0.17 0.18 -0.55 8.40 8.24 2daeA10 ASP 66 HA -0.02 0.25 1.02 -0.75 4.63 5.14 2daeA10 ASP 66 HB2 0.00 -0.04 -0.03 -0.04 2.71 2.61 2daeA10 ASP 66 HB3 0.00 0.00 -0.05 -0.04 2.70 2.61 2daeA10 SER 67 H -0.01 0.34 0.23 -0.55 8.46 8.47 2daeA10 SER 67 HA 0.00 0.07 0.38 -0.75 4.49 4.19 2daeA10 SER 67 HB2 0.01 -0.09 0.09 -0.04 3.95 3.91 2daeA10 SER 67 HB3 0.01 0.24 -0.05 -0.04 3.93 4.09 2daeA10 GLY 68 H -0.00 0.11 0.01 -0.55 8.43 8.00 2daeA10 GLY 68 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 2daeA10 GLY 68 HA3 -0.00 0.21 0.82 -0.51 4.01 4.52 2daeA10 ILE 69 H -0.00 0.20 0.04 -0.55 8.25 7.93 2daeA10 ILE 69 HA -0.00 0.18 0.82 -0.75 4.18 4.42 2daeA10 ILE 69 HB -0.01 0.02 0.07 -0.04 1.89 1.93 2daeA10 ILE 69 HG12 -0.01 -0.11 0.01 -0.04 1.49 1.34 2daeA10 ILE 69 HG13 -0.01 0.04 0.22 -0.04 1.21 1.42 2daeA10 ILE 69 HG23 -0.00 0.06 -0.08 -0.04 0.93 0.87 2daeA10 ILE 69 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 2daeA10 SER 70 H -0.00 0.33 0.07 -0.55 8.46 8.30 2daeA10 SER 70 HA -0.01 0.10 0.68 -0.75 4.49 4.51 2daeA10 SER 70 HB2 -0.00 -0.05 -0.04 -0.04 3.95 3.82 2daeA10 SER 70 HB3 -0.00 0.11 -0.00 -0.04 3.93 3.99 2daeA10 GLY 71 H -0.01 0.12 0.03 -0.55 8.43 8.03 2daeA10 GLY 71 HA2 -0.00 0.22 0.81 -0.51 4.01 4.53 2daeA10 GLY 71 HA3 -0.00 -0.01 0.34 -0.51 4.01 3.83 2daeA10 PRO 72 HA -0.00 0.16 0.59 -0.51 4.44 4.68 2daeA10 PRO 72 HB2 -0.00 0.07 -0.04 -0.04 2.28 2.26 2daeA10 PRO 72 HB3 -0.00 0.04 0.09 -0.04 2.02 2.10 2daeA10 PRO 72 HG2 -0.00 -0.02 0.09 -0.04 2.03 2.05 2daeA10 PRO 72 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 2daeA10 PRO 72 HD2 -0.00 0.04 0.20 -0.04 3.68 3.87 2daeA10 PRO 72 HD3 -0.00 0.16 0.21 -0.04 3.65 3.97 2daeA10 SER 73 H -0.00 0.02 0.00 -0.55 8.46 7.93 2daeA10 SER 73 HA -0.00 -0.10 0.36 -0.75 4.49 3.99 2daeA10 SER 73 HB2 -0.00 -0.06 -0.13 -0.04 3.95 3.71 2daeA10 SER 73 HB3 -0.00 0.32 -0.19 -0.04 3.93 4.02 2daeA10 SER 74 H -0.00 -0.04 0.10 -0.55 8.46 7.97 2daeA10 SER 74 HA -0.00 0.33 0.99 -0.75 4.49 5.06 2daeA10 SER 74 HB2 -0.00 -0.09 0.11 -0.04 3.95 3.93 2daeA10 SER 74 HB3 -0.00 0.05 -0.02 -0.04 3.93 3.92 2daeA10 GLY 75 H -0.00 0.02 0.08 -0.55 8.43 7.98 2daeA10 GLY 75 HA2 -0.00 0.04 0.20 -0.51 4.01 3.74 2daeA10 GLY 75 HA3 -0.00 0.11 0.15 -0.51 4.01 3.76