============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 31 1.000 2.780 -3.849 -5.188 -99.200 -91.000 TYR 38 0.840 -6.616 -7.699 -1.069 -99.200 -91.000 TYR 39 0.840 -2.294 -6.285 2.045 -99.200 -91.000 HIS 40 0.900 -10.649 -3.634 5.618 -99.200 -91.000 TYR 41 0.840 -7.730 3.215 1.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2di0A2 GLY 1 HA2 -0.01 -0.03 0.09 -0.51 4.01 3.55 2di0A2 GLY 1 HA3 -0.01 -0.05 0.18 -0.51 4.01 3.62 2di0A2 SER 2 H -0.01 0.26 0.01 -0.55 8.46 8.18 2di0A2 SER 2 HA -0.01 0.10 0.88 -0.75 4.49 4.71 2di0A2 SER 2 HB2 -0.01 0.03 -0.11 -0.04 3.95 3.82 2di0A2 SER 2 HB3 -0.01 -0.00 0.04 -0.04 3.93 3.92 2di0A2 SER 3 H -0.01 0.11 0.05 -0.55 8.46 8.07 2di0A2 SER 3 HA -0.01 -0.06 0.37 -0.75 4.49 4.04 2di0A2 SER 3 HB2 -0.00 0.23 0.05 -0.04 3.95 4.18 2di0A2 SER 3 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.96 2di0A2 GLY 4 H -0.01 0.08 -0.07 -0.55 8.43 7.89 2di0A2 GLY 4 HA2 -0.01 0.02 0.37 -0.51 4.01 3.89 2di0A2 GLY 4 HA3 -0.01 0.14 0.33 -0.51 4.01 3.96 2di0A2 SER 5 H -0.01 0.34 0.16 -0.55 8.46 8.40 2di0A2 SER 5 HA -0.02 0.16 0.59 -0.75 4.49 4.46 2di0A2 SER 5 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 2di0A2 SER 5 HB3 -0.01 0.06 -0.17 -0.04 3.93 3.77 2di0A2 SER 6 H -0.02 0.12 0.04 -0.55 8.46 8.05 2di0A2 SER 6 HA -0.02 -0.03 0.39 -0.75 4.49 4.08 2di0A2 SER 6 HB2 -0.01 0.02 -0.38 -0.04 3.95 3.54 2di0A2 SER 6 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 2di0A2 GLY 7 H -0.03 0.18 0.03 -0.55 8.43 8.07 2di0A2 GLY 7 HA2 -0.03 0.03 0.25 -0.51 4.01 3.76 2di0A2 GLY 7 HA3 -0.03 0.22 0.69 -0.51 4.01 4.38 2di0A2 MET 8 H -0.05 0.27 0.00 -0.55 8.47 8.15 2di0A2 MET 8 HA -0.08 -0.12 0.42 -0.75 4.52 3.99 2di0A2 MET 8 HB2 -0.06 0.03 0.11 -0.04 2.15 2.19 2di0A2 MET 8 HB3 -0.09 0.10 0.16 -0.04 2.03 2.15 2di0A2 MET 8 HG2 -0.27 0.01 -0.11 -0.04 2.63 2.22 2di0A2 MET 8 HG3 -0.12 -0.15 -0.06 -0.04 2.56 2.18 2di0A2 MET 8 HE3 -0.20 0.02 -0.04 -0.04 2.10 1.84 2di0A2 CYS 9 H -0.07 0.21 0.26 -0.55 8.50 8.34 2di0A2 CYS 9 HA -0.14 0.06 0.34 -0.75 4.58 4.08 2di0A2 CYS 9 HB2 -0.09 0.29 -0.15 -0.04 2.97 2.98 2di0A2 CYS 9 HB3 -0.05 -0.10 -0.09 -0.04 2.97 2.69 2di0A2 GLY 10 H -0.07 -0.08 -0.05 -0.55 8.43 7.69 2di0A2 GLY 10 HA2 -0.02 0.16 0.40 -0.51 4.01 4.04 2di0A2 GLY 10 HA3 -0.03 0.12 0.52 -0.51 4.01 4.11 2di0A2 VAL 11 H -0.03 0.18 0.14 -0.55 8.24 7.99 2di0A2 VAL 11 HA -0.01 0.21 0.64 -0.75 4.13 4.21 2di0A2 VAL 11 HB -0.02 -0.04 0.20 -0.04 2.12 2.22 2di0A2 VAL 11 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.83 2di0A2 VAL 11 HG23 -0.01 0.04 0.02 -0.04 0.95 0.96 2di0A2 GLU 12 H -0.03 0.13 0.09 -0.55 8.60 8.25 2di0A2 GLU 12 HA -0.02 0.12 0.32 -0.75 4.29 3.96 2di0A2 GLU 12 HB2 -0.06 -0.15 0.09 -0.04 2.09 1.92 2di0A2 GLU 12 HB3 -0.04 0.14 -0.01 -0.04 1.99 2.04 2di0A2 GLU 12 HG2 -0.03 0.11 0.01 -0.04 2.34 2.39 2di0A2 GLU 12 HG3 -0.02 0.03 0.07 -0.04 2.34 2.38 2di0A2 LEU 13 H -0.08 -0.14 -0.39 -0.55 8.37 7.22 2di0A2 LEU 13 HA -0.08 0.12 0.26 -0.75 4.35 3.89 2di0A2 LEU 13 HB2 -0.14 -0.21 -0.04 -0.04 1.64 1.21 2di0A2 LEU 13 HB3 -0.04 0.11 -0.04 -0.04 1.64 1.63 2di0A2 LEU 13 HG -0.22 0.04 -0.04 -0.04 1.64 1.38 2di0A2 LEU 13 HD13 -0.19 0.03 -0.07 -0.04 0.93 0.67 2di0A2 LEU 13 HD23 0.11 0.01 -0.15 -0.04 0.89 0.81 2di0A2 ASP 14 H -0.01 0.26 -0.22 -0.55 8.40 7.89 2di0A2 ASP 14 HA 0.02 -0.04 0.32 -0.75 4.63 4.18 2di0A2 ASP 14 HB2 0.00 0.06 0.20 -0.04 2.71 2.93 2di0A2 ASP 14 HB3 0.00 0.14 0.16 -0.04 2.70 2.96 2di0A2 SER 15 H -0.00 0.43 -0.29 -0.55 8.46 8.05 2di0A2 SER 15 HA 0.01 -0.04 0.31 -0.75 4.49 4.01 2di0A2 SER 15 HB2 -0.00 -0.10 0.12 -0.04 3.95 3.93 2di0A2 SER 15 HB3 0.00 0.07 0.15 -0.04 3.93 4.11 2di0A2 LEU 16 H 0.02 0.44 -0.07 -0.55 8.37 8.21 2di0A2 LEU 16 HA 0.03 -0.03 0.36 -0.75 4.35 3.96 2di0A2 LEU 16 HB2 0.09 0.07 0.10 -0.04 1.64 1.86 2di0A2 LEU 16 HB3 0.08 -0.05 -0.09 -0.04 1.64 1.54 2di0A2 LEU 16 HG 0.02 0.02 0.03 -0.04 1.64 1.67 2di0A2 LEU 16 HD13 0.08 0.06 -0.03 -0.04 0.93 1.00 2di0A2 LEU 16 HD23 0.04 0.01 0.02 -0.04 0.89 0.92 2di0A2 ILE 17 H 0.05 0.43 -0.10 -0.55 8.25 8.08 2di0A2 ILE 17 HA 0.05 -0.00 0.25 -0.75 4.18 3.72 2di0A2 ILE 17 HB 0.04 0.11 0.19 -0.04 1.89 2.19 2di0A2 ILE 17 HG12 0.07 -0.01 -0.13 -0.04 1.49 1.37 2di0A2 ILE 17 HG13 0.08 0.07 -0.06 -0.04 1.21 1.27 2di0A2 ILE 17 HG23 0.04 -0.03 -0.10 -0.04 0.93 0.80 2di0A2 ILE 17 HD13 0.06 -0.02 -0.09 -0.04 0.88 0.78 2di0A2 SER 18 H 0.03 0.69 0.01 -0.55 8.46 8.64 2di0A2 SER 18 HA 0.02 -0.04 0.34 -0.75 4.49 4.06 2di0A2 SER 18 HB2 0.01 -0.04 0.02 -0.04 3.95 3.90 2di0A2 SER 18 HB3 0.02 -0.04 0.07 -0.04 3.93 3.93 2di0A2 GLN 19 H 0.02 1.03 0.00 -0.55 8.47 8.98 2di0A2 GLN 19 HA 0.01 -0.07 0.32 -0.75 4.36 3.87 2di0A2 GLN 19 HB2 0.02 0.12 0.27 -0.04 2.15 2.51 2di0A2 GLN 19 HB3 0.01 -0.11 -0.01 -0.04 2.02 1.88 2di0A2 GLN 19 HG2 0.01 -0.07 0.06 -0.04 2.40 2.35 2di0A2 GLN 19 HG3 0.01 -0.09 -0.31 -0.04 2.39 1.96 2di0A2 GLN 19 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 2di0A2 GLN 19 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 2di0A2 VAL 20 H 0.02 0.77 -0.10 -0.55 8.24 8.38 2di0A2 VAL 20 HA 0.01 -0.03 0.43 -0.75 4.13 3.79 2di0A2 VAL 20 HB 0.03 0.14 0.16 -0.04 2.12 2.41 2di0A2 VAL 20 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.82 2di0A2 VAL 20 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 2di0A2 LYS 21 H 0.03 0.74 0.07 -0.55 8.42 8.71 2di0A2 LYS 21 HA 0.04 0.20 0.06 -0.75 4.32 3.87 2di0A2 LYS 21 HB2 0.04 0.02 0.02 -0.04 1.87 1.90 2di0A2 LYS 21 HB3 0.03 -0.03 0.08 -0.04 1.79 1.82 2di0A2 LYS 21 HG2 0.03 -0.04 -0.10 -0.04 1.46 1.31 2di0A2 LYS 21 HG3 0.04 0.20 -0.01 -0.04 1.46 1.65 2di0A2 LYS 21 HD2 0.04 -0.00 0.00 -0.04 1.69 1.69 2di0A2 LYS 21 HD3 0.04 -0.10 -0.06 -0.04 1.68 1.52 2di0A2 LYS 21 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.90 2di0A2 LYS 21 HE3 0.02 0.06 -0.02 -0.04 2.99 3.01 2di0A2 ASP 22 H 0.02 1.06 -0.11 -0.55 8.40 8.82 2di0A2 ASP 22 HA 0.01 -0.09 0.25 -0.75 4.63 4.05 2di0A2 ASP 22 HB2 0.01 0.30 0.07 -0.04 2.71 3.05 2di0A2 ASP 22 HB3 0.01 -0.06 -0.07 -0.04 2.70 2.54 2di0A2 LEU 23 H 0.01 0.50 -0.63 -0.55 8.37 7.71 2di0A2 LEU 23 HA 0.01 0.03 0.78 -0.75 4.35 4.41 2di0A2 LEU 23 HB2 0.01 0.13 0.21 -0.04 1.64 1.94 2di0A2 LEU 23 HB3 0.00 -0.11 0.05 -0.04 1.64 1.55 2di0A2 LEU 23 HG 0.01 0.09 -0.01 -0.04 1.64 1.68 2di0A2 LEU 23 HD13 0.00 -0.04 -0.02 -0.04 0.93 0.83 2di0A2 LEU 23 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 2di0A2 LEU 24 H 0.02 0.59 0.13 -0.55 8.37 8.56 2di0A2 LEU 24 HA 0.02 0.12 0.94 -0.75 4.35 4.68 2di0A2 LEU 24 HB2 0.05 -0.04 0.04 -0.04 1.64 1.64 2di0A2 LEU 24 HB3 0.04 -0.11 0.08 -0.04 1.64 1.61 2di0A2 LEU 24 HG 0.02 -0.02 -0.34 -0.04 1.64 1.25 2di0A2 LEU 24 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.84 2di0A2 LEU 24 HD23 0.01 0.07 0.00 -0.04 0.89 0.93 2di0A2 PRO 25 HA 0.02 0.01 0.48 -0.51 4.44 4.45 2di0A2 PRO 25 HB2 0.01 -0.04 -0.07 -0.04 2.28 2.13 2di0A2 PRO 25 HB3 0.01 -0.04 -0.08 -0.04 2.02 1.87 2di0A2 PRO 25 HG2 0.01 -0.06 -0.00 -0.04 2.03 1.93 2di0A2 PRO 25 HG3 0.01 0.10 -0.05 -0.04 2.03 2.05 2di0A2 PRO 25 HD2 0.01 -0.03 0.07 -0.04 3.68 3.69 2di0A2 PRO 25 HD3 0.01 0.26 -0.72 -0.04 3.65 3.16 2di0A2 ASP 26 H 0.01 0.11 -0.13 -0.55 8.40 7.85 2di0A2 ASP 26 HA -0.00 0.00 0.30 -0.75 4.63 4.17 2di0A2 ASP 26 HB2 -0.00 -0.02 0.07 -0.04 2.71 2.71 2di0A2 ASP 26 HB3 -0.02 0.00 -0.11 -0.04 2.70 2.53 2di0A2 LEU 27 H 0.01 0.02 -0.35 -0.55 8.37 7.50 2di0A2 LEU 27 HA -0.06 -0.00 0.28 -0.75 4.35 3.82 2di0A2 LEU 27 HB2 0.12 0.07 -0.04 -0.04 1.64 1.74 2di0A2 LEU 27 HB3 0.07 0.12 0.16 -0.04 1.64 1.95 2di0A2 LEU 27 HG -0.01 -0.10 -0.02 -0.04 1.64 1.46 2di0A2 LEU 27 HD13 0.17 -0.01 -0.03 -0.04 0.93 1.02 2di0A2 LEU 27 HD23 -0.29 0.00 -0.03 -0.04 0.89 0.53 2di0A2 GLY 28 H 0.03 0.55 0.50 -0.55 8.43 8.97 2di0A2 GLY 28 HA2 0.04 0.18 0.77 -0.51 4.01 4.50 2di0A2 GLY 28 HA3 0.05 0.02 0.14 -0.51 4.01 3.71 2di0A2 GLU 29 H 0.05 0.18 0.17 -0.55 8.60 8.45 2di0A2 GLU 29 HA 0.07 0.09 0.33 -0.75 4.29 4.03 2di0A2 GLU 29 HB2 0.04 -0.07 0.18 -0.04 2.09 2.19 2di0A2 GLU 29 HB3 0.05 -0.02 -0.04 -0.04 1.99 1.93 2di0A2 GLU 29 HG2 0.04 -0.01 -0.02 -0.04 2.34 2.32 2di0A2 GLU 29 HG3 0.04 0.12 0.07 -0.04 2.34 2.53 2di0A2 GLY 30 H 0.06 0.16 -0.26 -0.55 8.43 7.84 2di0A2 GLY 30 HA2 0.05 -0.02 0.09 -0.51 4.01 3.62 2di0A2 GLY 30 HA3 0.07 0.13 -0.33 -0.51 4.01 3.37 2di0A2 PHE 31 H 0.21 0.44 -0.39 -0.55 8.34 8.04 2di0A2 PHE 31 HA 0.01 0.02 0.53 -0.75 4.62 4.43 2di0A2 PHE 31 HB2 0.01 0.17 0.10 -0.04 3.15 3.39 2di0A2 PHE 31 HB3 0.01 0.19 0.21 -0.04 3.06 3.43 2di0A2 PHE 31 HD2 0.00 0.02 -0.19 -0.04 7.28 7.07 2di0A2 PHE 31 HE2 -0.00 0.13 -0.14 -0.04 7.38 7.33 2di0A2 PHE 31 HZ 0.01 -0.05 -0.12 -0.04 7.32 7.12 2di0A2 ILE 32 H 0.14 0.43 -0.01 -0.55 8.25 8.26 2di0A2 ILE 32 HA -0.04 0.04 0.45 -0.75 4.18 3.87 2di0A2 ILE 32 HB 0.07 -0.06 0.11 -0.04 1.89 1.97 2di0A2 ILE 32 HG12 0.15 -0.02 -0.11 -0.04 1.49 1.48 2di0A2 ILE 32 HG13 0.20 0.19 -0.25 -0.04 1.21 1.31 2di0A2 ILE 32 HG23 0.04 -0.04 -0.01 -0.04 0.93 0.88 2di0A2 ILE 32 HD13 0.07 0.04 -0.21 -0.04 0.88 0.74 2di0A2 LEU 33 H 0.03 0.93 -0.10 -0.55 8.37 8.68 2di0A2 LEU 33 HA 0.04 -0.00 0.40 -0.75 4.35 4.04 2di0A2 LEU 33 HB2 0.05 -0.07 -0.05 -0.04 1.64 1.53 2di0A2 LEU 33 HB3 0.03 0.12 0.01 -0.04 1.64 1.76 2di0A2 LEU 33 HG 0.07 -0.04 -0.08 -0.04 1.64 1.55 2di0A2 LEU 33 HD13 0.02 0.02 -0.19 -0.04 0.93 0.74 2di0A2 LEU 33 HD23 0.14 -0.03 -0.06 -0.04 0.89 0.89 2di0A2 ALA 34 H -0.04 0.52 -0.12 -0.55 8.40 8.21 2di0A2 ALA 34 HA -0.06 -0.01 0.31 -0.75 4.34 3.82 2di0A2 ALA 34 HB3 -0.09 0.03 0.10 -0.04 1.41 1.41 2di0A2 CYS 35 H -0.26 0.57 -0.27 -0.55 8.50 7.99 2di0A2 CYS 35 HA -0.06 -0.05 0.29 -0.75 4.58 4.01 2di0A2 CYS 35 HB2 -0.21 0.15 0.14 -0.04 2.97 3.01 2di0A2 CYS 35 HB3 0.07 -0.06 -0.01 -0.04 2.97 2.93 2di0A2 LEU 36 H -0.00 0.53 -0.16 -0.55 8.37 8.19 2di0A2 LEU 36 HA 0.10 0.01 0.27 -0.75 4.35 3.98 2di0A2 LEU 36 HB2 0.04 0.17 0.19 -0.04 1.64 1.99 2di0A2 LEU 36 HB3 0.13 -0.10 -0.06 -0.04 1.64 1.57 2di0A2 LEU 36 HG 0.04 0.07 -0.03 -0.04 1.64 1.68 2di0A2 LEU 36 HD13 0.09 0.00 -0.28 -0.04 0.93 0.70 2di0A2 LEU 36 HD23 0.10 0.02 -0.49 -0.04 0.89 0.48 2di0A2 GLU 37 H -0.22 0.73 -0.09 -0.55 8.60 8.47 2di0A2 GLU 37 HA -1.30 -0.08 0.31 -0.75 4.29 2.46 2di0A2 GLU 37 HB2 -0.16 0.18 0.16 -0.04 2.09 2.23 2di0A2 GLU 37 HB3 -0.22 -0.02 -0.02 -0.04 1.99 1.68 2di0A2 GLU 37 HG2 -0.69 -0.08 0.02 -0.04 2.34 1.54 2di0A2 GLU 37 HG3 -0.08 -0.01 -0.10 -0.04 2.34 2.11 2di0A2 TYR 38 H -0.02 0.68 -0.04 -0.55 8.29 8.36 2di0A2 TYR 38 HA -0.16 -0.02 0.46 -0.75 4.56 4.08 2di0A2 TYR 38 HB2 -0.19 -0.05 0.11 -0.04 3.06 2.89 2di0A2 TYR 38 HB3 -0.30 0.16 0.18 -0.04 2.98 2.97 2di0A2 TYR 38 HD2 -0.59 0.04 -0.17 -0.04 7.15 6.40 2di0A2 TYR 38 HE2 -0.25 -0.00 0.01 -0.04 6.85 6.57 2di0A2 TYR 39 H 0.16 0.95 -0.06 -0.55 8.29 8.79 2di0A2 TYR 39 HA 0.09 0.06 0.61 -0.75 4.56 4.56 2di0A2 TYR 39 HB2 0.02 0.06 -0.02 -0.04 3.06 3.08 2di0A2 TYR 39 HB3 0.05 -0.14 0.19 -0.04 2.98 3.04 2di0A2 TYR 39 HD2 0.02 -0.03 -0.13 -0.04 7.15 6.97 2di0A2 TYR 39 HE2 -0.03 0.00 -0.05 -0.04 6.85 6.73 2di0A2 HIS 40 H 0.11 0.40 -0.58 -0.55 8.41 7.80 2di0A2 HIS 40 HA -0.02 0.07 0.30 -0.75 4.63 4.23 2di0A2 HIS 40 HB2 0.04 -0.04 -0.23 -0.04 3.26 2.99 2di0A2 HIS 40 HB3 0.05 -0.04 0.15 -0.04 3.20 3.32 2di0A2 HIS 40 HD2 -0.14 0.20 0.12 -0.04 6.97 7.10 2di0A2 HIS 40 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 2di0A2 TYR 41 H -0.19 0.49 -0.43 -0.55 8.29 7.60 2di0A2 TYR 41 HA 0.06 -0.18 -0.02 -0.75 4.56 3.66 2di0A2 TYR 41 HB2 0.02 0.10 -0.38 -0.04 3.06 2.75 2di0A2 TYR 41 HB3 0.02 -0.10 0.12 -0.04 2.98 2.98 2di0A2 TYR 41 HD2 -0.01 0.00 -0.12 -0.04 7.15 6.98 2di0A2 TYR 41 HE2 -0.02 -0.00 -0.04 -0.04 6.85 6.75 2di0A2 ASP 42 H 0.15 0.35 -0.15 -0.55 8.40 8.19 2di0A2 ASP 42 HA 0.09 0.21 1.05 -0.75 4.63 5.22 2di0A2 ASP 42 HB2 0.13 0.42 -0.01 -0.04 2.71 3.21 2di0A2 ASP 42 HB3 0.06 -0.31 -0.00 -0.04 2.70 2.41 2di0A2 PRO 43 HA -0.01 0.13 0.54 -0.51 4.44 4.59 2di0A2 PRO 43 HB2 0.00 0.07 -0.02 -0.04 2.28 2.29 2di0A2 PRO 43 HB3 0.02 0.10 0.07 -0.04 2.02 2.16 2di0A2 PRO 43 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 2di0A2 PRO 43 HG3 0.03 0.08 0.08 -0.04 2.03 2.17 2di0A2 PRO 43 HD2 0.03 0.08 0.25 -0.04 3.68 4.00 2di0A2 PRO 43 HD3 0.05 0.30 0.21 -0.04 3.65 4.17 2di0A2 GLU 44 H -0.01 0.20 0.05 -0.55 8.60 8.30 2di0A2 GLU 44 HA -0.03 0.07 0.31 -0.75 4.29 3.88 2di0A2 GLU 44 HB2 -0.01 -0.00 0.10 -0.04 2.09 2.14 2di0A2 GLU 44 HB3 -0.02 0.06 -0.08 -0.04 1.99 1.92 2di0A2 GLU 44 HG2 -0.01 0.03 0.03 -0.04 2.34 2.35 2di0A2 GLU 44 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 2di0A2 GLN 45 H -0.05 0.06 -0.53 -0.55 8.47 7.40 2di0A2 GLN 45 HA -0.11 0.04 0.29 -0.75 4.36 3.83 2di0A2 GLN 45 HB2 -0.07 0.15 0.03 -0.04 2.15 2.21 2di0A2 GLN 45 HB3 -0.12 0.02 -0.05 -0.04 2.02 1.83 2di0A2 GLN 45 HG2 0.01 -0.03 -0.04 -0.04 2.40 2.30 2di0A2 GLN 45 HG3 0.03 -0.05 -0.03 -0.04 2.39 2.30 2di0A2 GLN 45 HE21 0.05 -0.04 -0.05 -0.04 6.97 6.89 2di0A2 GLN 45 HE22 0.01 0.01 -0.09 -0.04 7.69 7.59 2di0A2 VAL 46 H -0.31 0.35 -0.13 -0.55 8.24 7.60 2di0A2 VAL 46 HA -0.82 -0.02 0.31 -0.75 4.13 2.84 2di0A2 VAL 46 HB -0.13 0.07 0.23 -0.04 2.12 2.26 2di0A2 VAL 46 HG13 -0.08 -0.01 -0.08 -0.04 0.97 0.76 2di0A2 VAL 46 HG23 -0.12 0.08 -0.00 -0.04 0.95 0.87 2di0A2 ILE 47 H -0.11 0.52 -0.06 -0.55 8.25 8.05 2di0A2 ILE 47 HA -0.04 -0.00 0.31 -0.75 4.18 3.70 2di0A2 ILE 47 HB -0.04 0.01 0.08 -0.04 1.89 1.89 2di0A2 ILE 47 HG12 -0.01 0.04 -0.00 -0.04 1.49 1.47 2di0A2 ILE 47 HG13 -0.03 -0.03 0.04 -0.04 1.21 1.15 2di0A2 ILE 47 HG23 -0.02 0.00 -0.13 -0.04 0.93 0.74 2di0A2 ILE 47 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 2di0A2 ASN 48 H -0.08 0.74 -0.04 -0.55 8.53 8.60 2di0A2 ASN 48 HA -0.03 -0.06 0.31 -0.75 4.76 4.23 2di0A2 ASN 48 HB2 -0.08 0.17 0.23 -0.04 2.88 3.16 2di0A2 ASN 48 HB3 -0.03 -0.05 -0.04 -0.04 2.79 2.63 2di0A2 ASN 48 HD21 -0.04 0.64 0.19 -0.04 7.03 7.77 2di0A2 ASN 48 HD22 -0.02 -0.11 -0.00 -0.04 7.74 7.57 2di0A2 ASN 49 H -0.15 0.89 -0.07 -0.55 8.53 8.65 2di0A2 ASN 49 HA 0.00 -0.02 0.23 -0.75 4.76 4.22 2di0A2 ASN 49 HB2 -0.27 0.20 0.14 -0.04 2.88 2.91 2di0A2 ASN 49 HB3 0.05 -0.14 -0.32 -0.04 2.79 2.34 2di0A2 ASN 49 HD21 -0.36 0.81 -0.01 -0.04 7.03 7.44 2di0A2 ASN 49 HD22 0.14 -0.10 -0.06 -0.04 7.74 7.67 2di0A2 ILE 50 H -0.06 0.84 0.02 -0.55 8.25 8.51 2di0A2 ILE 50 HA 0.04 -0.09 0.36 -0.75 4.18 3.74 2di0A2 ILE 50 HB 0.00 0.09 0.17 -0.04 1.89 2.11 2di0A2 ILE 50 HG12 0.16 -0.04 -0.01 -0.04 1.49 1.56 2di0A2 ILE 50 HG13 0.02 0.02 0.04 -0.04 1.21 1.25 2di0A2 ILE 50 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.83 2di0A2 ILE 50 HD13 0.05 -0.04 -0.27 -0.04 0.88 0.57 2di0A2 LEU 51 H -0.01 1.04 0.03 -0.55 8.37 8.88 2di0A2 LEU 51 HA 0.00 -0.05 0.40 -0.75 4.35 3.95 2di0A2 LEU 51 HB2 -0.01 0.13 0.07 -0.04 1.64 1.79 2di0A2 LEU 51 HB3 -0.00 -0.05 -0.01 -0.04 1.64 1.53 2di0A2 LEU 51 HG -0.00 -0.02 0.01 -0.04 1.64 1.59 2di0A2 LEU 51 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 2di0A2 LEU 51 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.86 2di0A2 GLU 52 H -0.00 0.90 -0.09 -0.55 8.60 8.86 2di0A2 GLU 52 HA 0.01 0.06 0.66 -0.75 4.29 4.26 2di0A2 GLU 52 HB2 0.01 0.01 0.06 -0.04 2.09 2.13 2di0A2 GLU 52 HB3 0.01 -0.08 0.15 -0.04 1.99 2.03 2di0A2 GLU 52 HG2 0.00 -0.04 -0.10 -0.04 2.34 2.16 2di0A2 GLU 52 HG3 0.00 -0.06 -0.04 -0.04 2.34 2.20 2di0A2 GLU 53 H 0.01 0.69 -0.64 -0.55 8.60 8.12 2di0A2 GLU 53 HA 0.03 -0.03 0.40 -0.75 4.29 3.93 2di0A2 GLU 53 HB2 0.01 0.01 -0.18 -0.04 2.09 1.89 2di0A2 GLU 53 HB3 0.02 -0.09 0.24 -0.04 1.99 2.11 2di0A2 GLU 53 HG2 0.01 0.30 0.12 -0.04 2.34 2.73 2di0A2 GLU 53 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 2di0A2 ARG 54 H 0.03 0.76 -0.44 -0.55 8.46 8.26 2di0A2 ARG 54 HA 0.04 0.22 0.78 -0.75 4.34 4.62 2di0A2 ARG 54 HB2 0.05 -0.07 0.03 -0.04 1.90 1.86 2di0A2 ARG 54 HB3 0.06 -0.11 0.14 -0.04 1.80 1.85 2di0A2 ARG 54 HG2 0.03 0.10 -0.06 -0.04 1.67 1.69 2di0A2 ARG 54 HG3 0.02 0.08 -0.02 -0.04 1.67 1.71 2di0A2 ARG 54 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 2di0A2 ARG 54 HD3 0.04 -0.07 -0.00 -0.04 3.22 3.14 2di0A2 LEU 55 H 0.06 0.14 -0.59 -0.55 8.37 7.43 2di0A2 LEU 55 HA 0.15 -0.05 0.38 -0.75 4.35 4.08 2di0A2 LEU 55 HB2 0.09 0.06 0.01 -0.04 1.64 1.76 2di0A2 LEU 55 HB3 0.12 0.01 -0.09 -0.04 1.64 1.65 2di0A2 LEU 55 HG 0.10 -0.02 -0.17 -0.04 1.64 1.50 2di0A2 LEU 55 HD13 0.32 0.02 -0.05 -0.04 0.93 1.17 2di0A2 LEU 55 HD23 0.13 -0.02 -0.06 -0.04 0.89 0.91 2di0A2 ALA 56 H -0.04 0.05 0.16 -0.55 8.40 8.03 2di0A2 ALA 56 HA -0.05 0.17 0.30 -0.75 4.34 4.00 2di0A2 ALA 56 HB3 -0.39 -0.05 0.12 -0.04 1.41 1.06 2di0A2 PRO 57 HA -0.01 0.23 0.53 -0.51 4.44 4.68 2di0A2 PRO 57 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.24 2di0A2 PRO 57 HB3 -0.01 0.09 0.08 -0.04 2.02 2.15 2di0A2 PRO 57 HG2 -0.02 0.01 0.11 -0.04 2.03 2.09 2di0A2 PRO 57 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 2di0A2 PRO 57 HD2 -0.08 0.02 0.24 -0.04 3.68 3.82 2di0A2 PRO 57 HD3 -0.03 0.22 0.21 -0.04 3.65 4.00 2di0A2 THR 58 H -0.09 0.14 0.01 -0.55 8.28 7.80 2di0A2 THR 58 HA -0.03 0.13 0.41 -0.75 4.39 4.14 2di0A2 THR 58 HB -0.14 -0.04 0.09 -0.04 4.32 4.20 2di0A2 THR 58 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.08 2di0A2 LEU 59 H -0.24 0.02 -0.29 -0.55 8.37 7.32 2di0A2 LEU 59 HA -0.09 0.08 0.38 -0.75 4.35 3.96 2di0A2 LEU 59 HB2 -0.19 0.03 -0.06 -0.04 1.64 1.38 2di0A2 LEU 59 HB3 -0.27 0.06 -0.04 -0.04 1.64 1.35 2di0A2 LEU 59 HG -0.73 -0.11 -0.01 -0.04 1.64 0.75 2di0A2 LEU 59 HD13 -0.85 0.03 -0.00 -0.04 0.93 0.06 2di0A2 LEU 59 HD23 -0.26 0.03 -0.15 -0.04 0.89 0.48 2di0A2 SER 60 H -0.01 0.39 -0.44 -0.55 8.46 7.85 2di0A2 SER 60 HA 0.20 -0.01 0.23 -0.75 4.49 4.14 2di0A2 SER 60 HB2 0.05 0.07 0.01 -0.04 3.95 4.04 2di0A2 SER 60 HB3 0.02 -0.01 0.16 -0.04 3.93 4.06 2di0A2 GLN 61 H 0.03 0.16 -0.82 -0.55 8.47 7.29 2di0A2 GLN 61 HA 0.02 0.01 0.41 -0.75 4.36 4.05 2di0A2 GLN 61 HB2 0.01 0.18 0.15 -0.04 2.15 2.46 2di0A2 GLN 61 HB3 0.01 -0.13 -0.03 -0.04 2.02 1.84 2di0A2 GLN 61 HG2 0.00 0.14 0.01 -0.04 2.40 2.51 2di0A2 GLN 61 HG3 -0.00 -0.13 -0.04 -0.04 2.39 2.18 2di0A2 GLN 61 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 2di0A2 GLN 61 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.60 2di0A2 LEU 62 H 0.08 0.26 -0.14 -0.55 8.37 8.03 2di0A2 LEU 62 HA 0.07 -0.12 0.36 -0.75 4.35 3.91 2di0A2 LEU 62 HB2 0.27 0.13 0.09 -0.04 1.64 2.09 2di0A2 LEU 62 HB3 0.14 -0.10 0.03 -0.04 1.64 1.67 2di0A2 LEU 62 HG 0.02 0.20 0.21 -0.04 1.64 2.03 2di0A2 LEU 62 HD13 -0.03 -0.04 -0.03 -0.04 0.93 0.79 2di0A2 LEU 62 HD23 0.02 -0.02 0.00 -0.04 0.89 0.85 2di0A2 ASP 63 H 0.05 0.01 0.15 -0.55 8.40 8.06 2di0A2 ASP 63 HA -0.03 0.09 0.35 -0.75 4.63 4.29 2di0A2 ASP 63 HB2 0.03 -0.01 0.12 -0.04 2.71 2.81 2di0A2 ASP 63 HB3 0.01 -0.12 -0.23 -0.04 2.70 2.32 2di0A2 ARG 64 H -0.17 0.14 0.18 -0.55 8.46 8.06 2di0A2 ARG 64 HA -1.11 0.19 0.42 -0.75 4.34 3.09 2di0A2 ARG 64 HB2 -0.20 -0.07 0.13 -0.04 1.90 1.71 2di0A2 ARG 64 HB3 -0.34 -0.02 0.01 -0.04 1.80 1.41 2di0A2 ARG 64 HG2 -0.44 0.19 0.07 -0.04 1.67 1.44 2di0A2 ARG 64 HG3 -0.19 0.00 0.08 -0.04 1.67 1.52 2di0A2 ARG 64 HD2 -0.33 -0.05 0.02 -0.04 3.22 2.82 2di0A2 ARG 64 HD3 -0.18 0.06 0.02 -0.04 3.22 3.07 2di0A2 ASN 65 H -0.10 0.09 -0.21 -0.55 8.53 7.76 2di0A2 ASN 65 HA -0.04 0.09 0.89 -0.75 4.76 4.95 2di0A2 ASN 65 HB2 -0.02 0.05 0.11 -0.04 2.88 2.98 2di0A2 ASN 65 HB3 -0.05 0.07 0.02 -0.04 2.79 2.78 2di0A2 ASN 65 HD21 -0.02 0.06 0.02 -0.04 7.03 7.05 2di0A2 ASN 65 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 2di0A2 LEU 66 H 0.06 0.40 -0.50 -0.55 8.37 7.78 2di0A2 LEU 66 HA 0.03 0.08 0.53 -0.75 4.35 4.25 2di0A2 LEU 66 HB2 0.10 0.22 -0.01 -0.04 1.64 1.90 2di0A2 LEU 66 HB3 0.15 -0.12 -0.15 -0.04 1.64 1.48 2di0A2 LEU 66 HG 0.05 0.03 0.05 -0.04 1.64 1.73 2di0A2 LEU 66 HD13 0.05 -0.02 0.02 -0.04 0.93 0.94 2di0A2 LEU 66 HD23 0.07 0.03 -0.24 -0.04 0.89 0.71 2di0A2 ASP 67 H 0.03 0.19 0.15 -0.55 8.40 8.22 2di0A2 ASP 67 HA 0.04 0.06 0.81 -0.75 4.63 4.79 2di0A2 ASP 67 HB2 0.02 0.12 0.00 -0.04 2.71 2.81 2di0A2 ASP 67 HB3 0.02 0.04 -0.06 -0.04 2.70 2.67 2di0A2 ARG 68 H 0.03 0.08 0.13 -0.55 8.46 8.15 2di0A2 ARG 68 HA 0.03 0.27 0.90 -0.75 4.34 4.78 2di0A2 ARG 68 HB2 0.03 -0.04 0.14 -0.04 1.90 1.99 2di0A2 ARG 68 HB3 0.03 0.07 -0.03 -0.04 1.80 1.83 2di0A2 ARG 68 HG2 0.04 0.07 -0.21 -0.04 1.67 1.53 2di0A2 ARG 68 HG3 0.04 -0.12 -0.16 -0.04 1.67 1.39 2di0A2 ARG 68 HD2 0.03 0.04 -0.06 -0.04 3.22 3.19 2di0A2 ARG 68 HD3 0.04 0.03 -0.13 -0.04 3.22 3.12 2di0A2 GLU 69 H 0.02 0.07 0.13 -0.55 8.60 8.27 2di0A2 GLU 69 HA 0.02 0.25 0.99 -0.75 4.29 4.79 2di0A2 GLU 69 HB2 0.01 0.02 -0.01 -0.04 2.09 2.08 2di0A2 GLU 69 HB3 0.01 -0.00 0.17 -0.04 1.99 2.13 2di0A2 GLU 69 HG2 0.01 -0.07 -0.11 -0.04 2.34 2.12 2di0A2 GLU 69 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 2di0A2 MET 70 H 0.01 0.28 -0.05 -0.55 8.47 8.16 2di0A2 MET 70 HA 0.01 0.23 0.95 -0.75 4.52 4.96 2di0A2 MET 70 HB2 0.01 -0.02 -0.10 -0.04 2.15 2.00 2di0A2 MET 70 HB3 0.01 0.04 0.20 -0.04 2.03 2.23 2di0A2 MET 70 HG2 0.01 0.03 0.01 -0.04 2.63 2.64 2di0A2 MET 70 HG3 0.01 -0.02 -0.04 -0.04 2.56 2.48 2di0A2 MET 70 HE3 0.01 0.00 -0.00 -0.04 2.10 2.06 2di0A2 ASN 71 H 0.01 0.21 -0.24 -0.55 8.53 7.96 2di0A2 ASN 71 HA 0.01 0.05 0.14 -0.75 4.76 4.20 2di0A2 ASN 71 HB2 0.01 0.01 -0.03 -0.04 2.88 2.82 2di0A2 ASN 71 HB3 0.01 0.10 -0.29 -0.04 2.79 2.56 2di0A2 ASN 71 HD21 0.00 -0.02 0.02 -0.04 7.03 7.00 2di0A2 ASN 71 HD22 0.00 0.01 0.02 -0.04 7.74 7.73