============================================================================= 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 2.823 -3.675 -5.058 -99.200 -91.000 TYR 38 0.840 -6.531 -7.707 -1.197 -99.200 -91.000 TYR 39 0.840 -2.228 -6.036 1.881 -99.200 -91.000 HIS 40 0.900 -9.982 -4.261 5.246 -99.200 -91.000 TYR 41 0.840 -7.742 3.044 1.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2di0A5 GLY 1 HA2 0.00 -0.06 0.18 -0.51 4.01 3.62 2di0A5 GLY 1 HA3 0.00 -0.03 0.14 -0.51 4.01 3.60 2di0A5 SER 2 H 0.00 0.08 0.07 -0.55 8.46 8.07 2di0A5 SER 2 HA -0.00 0.06 0.48 -0.75 4.49 4.28 2di0A5 SER 2 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 2di0A5 SER 2 HB3 -0.00 -0.01 0.14 -0.04 3.93 4.02 2di0A5 SER 3 H -0.00 0.17 0.07 -0.55 8.46 8.15 2di0A5 SER 3 HA -0.00 0.02 0.45 -0.75 4.49 4.20 2di0A5 SER 3 HB2 -0.00 -0.04 -0.03 -0.04 3.95 3.84 2di0A5 SER 3 HB3 -0.00 0.21 -0.11 -0.04 3.93 3.99 2di0A5 GLY 4 H -0.00 0.17 0.12 -0.55 8.43 8.17 2di0A5 GLY 4 HA2 -0.01 0.11 0.77 -0.51 4.01 4.37 2di0A5 GLY 4 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 2di0A5 SER 5 H -0.01 0.21 0.24 -0.55 8.46 8.36 2di0A5 SER 5 HA -0.01 0.23 0.97 -0.75 4.49 4.93 2di0A5 SER 5 HB2 -0.01 -0.07 0.02 -0.04 3.95 3.85 2di0A5 SER 5 HB3 -0.02 0.09 -0.02 -0.04 3.93 3.94 2di0A5 SER 6 H -0.01 0.12 0.15 -0.55 8.46 8.17 2di0A5 SER 6 HA -0.01 0.19 0.80 -0.75 4.49 4.72 2di0A5 SER 6 HB2 -0.01 -0.00 0.05 -0.04 3.95 3.94 2di0A5 SER 6 HB3 -0.01 0.00 0.08 -0.04 3.93 3.97 2di0A5 GLY 7 H -0.01 0.12 0.16 -0.55 8.43 8.14 2di0A5 GLY 7 HA2 -0.02 0.07 0.32 -0.51 4.01 3.87 2di0A5 GLY 7 HA3 -0.03 0.03 0.37 -0.51 4.01 3.87 2di0A5 MET 8 H -0.06 0.19 0.02 -0.55 8.47 8.08 2di0A5 MET 8 HA -0.08 -0.01 0.63 -0.75 4.52 4.31 2di0A5 MET 8 HB2 -0.06 0.12 -0.16 -0.04 2.15 2.00 2di0A5 MET 8 HB3 -0.11 0.05 0.09 -0.04 2.03 2.02 2di0A5 MET 8 HG2 -0.18 -0.25 -0.14 -0.04 2.63 2.02 2di0A5 MET 8 HG3 -0.10 0.08 -0.06 -0.04 2.56 2.44 2di0A5 MET 8 HE3 0.03 0.04 -0.01 -0.04 2.10 2.11 2di0A5 CYS 9 H -0.08 0.10 -0.12 -0.55 8.50 7.86 2di0A5 CYS 9 HA -0.15 0.09 0.41 -0.75 4.58 4.18 2di0A5 CYS 9 HB2 -0.09 0.17 -0.17 -0.04 2.97 2.84 2di0A5 CYS 9 HB3 -0.05 -0.01 0.10 -0.04 2.97 2.97 2di0A5 GLY 10 H -0.07 0.01 -0.10 -0.55 8.43 7.73 2di0A5 GLY 10 HA2 -0.02 0.14 0.33 -0.51 4.01 3.95 2di0A5 GLY 10 HA3 -0.03 0.14 0.56 -0.51 4.01 4.18 2di0A5 VAL 11 H -0.02 0.17 0.06 -0.55 8.24 7.90 2di0A5 VAL 11 HA -0.01 0.20 0.58 -0.75 4.13 4.14 2di0A5 VAL 11 HB -0.01 -0.08 0.14 -0.04 2.12 2.13 2di0A5 VAL 11 HG13 -0.01 0.07 -0.12 -0.04 0.97 0.87 2di0A5 VAL 11 HG23 -0.01 0.04 -0.03 -0.04 0.95 0.91 2di0A5 GLU 12 H -0.03 0.14 0.05 -0.55 8.60 8.21 2di0A5 GLU 12 HA -0.01 0.14 0.34 -0.75 4.29 4.00 2di0A5 GLU 12 HB2 -0.05 -0.18 0.12 -0.04 2.09 1.94 2di0A5 GLU 12 HB3 -0.03 0.10 0.03 -0.04 1.99 2.05 2di0A5 GLU 12 HG2 -0.02 -0.06 0.12 -0.04 2.34 2.34 2di0A5 GLU 12 HG3 -0.03 0.12 -0.01 -0.04 2.34 2.38 2di0A5 LEU 13 H -0.07 -0.11 -0.35 -0.55 8.37 7.30 2di0A5 LEU 13 HA -0.07 0.11 0.24 -0.75 4.35 3.87 2di0A5 LEU 13 HB2 -0.15 -0.21 -0.11 -0.04 1.64 1.12 2di0A5 LEU 13 HB3 -0.06 0.10 -0.07 -0.04 1.64 1.58 2di0A5 LEU 13 HG -0.44 0.07 -0.07 -0.04 1.64 1.16 2di0A5 LEU 13 HD13 -0.18 0.04 -0.06 -0.04 0.93 0.68 2di0A5 LEU 13 HD23 0.12 0.02 -0.21 -0.04 0.89 0.78 2di0A5 ASP 14 H -0.01 0.25 -0.33 -0.55 8.40 7.76 2di0A5 ASP 14 HA 0.02 -0.06 0.32 -0.75 4.63 4.16 2di0A5 ASP 14 HB2 0.00 0.14 0.26 -0.04 2.71 3.06 2di0A5 ASP 14 HB3 0.00 0.08 0.11 -0.04 2.70 2.85 2di0A5 SER 15 H 0.00 0.45 -0.17 -0.55 8.46 8.20 2di0A5 SER 15 HA 0.01 -0.02 0.34 -0.75 4.49 4.06 2di0A5 SER 15 HB2 0.00 -0.03 0.12 -0.04 3.95 4.00 2di0A5 SER 15 HB3 0.01 0.03 0.17 -0.04 3.93 4.10 2di0A5 LEU 16 H 0.02 0.42 -0.04 -0.55 8.37 8.22 2di0A5 LEU 16 HA 0.03 -0.04 0.32 -0.75 4.35 3.91 2di0A5 LEU 16 HB2 0.08 0.12 0.08 -0.04 1.64 1.87 2di0A5 LEU 16 HB3 0.08 -0.07 -0.10 -0.04 1.64 1.50 2di0A5 LEU 16 HG 0.02 0.04 -0.05 -0.04 1.64 1.61 2di0A5 LEU 16 HD13 0.06 0.05 -0.04 -0.04 0.93 0.96 2di0A5 LEU 16 HD23 0.04 -0.02 0.01 -0.04 0.89 0.87 2di0A5 ILE 17 H 0.05 0.50 -0.27 -0.55 8.25 7.98 2di0A5 ILE 17 HA 0.05 -0.01 0.33 -0.75 4.18 3.80 2di0A5 ILE 17 HB 0.04 0.19 0.21 -0.04 1.89 2.29 2di0A5 ILE 17 HG12 0.07 -0.02 -0.16 -0.04 1.49 1.34 2di0A5 ILE 17 HG13 0.09 0.06 -0.06 -0.04 1.21 1.26 2di0A5 ILE 17 HG23 0.04 -0.04 -0.10 -0.04 0.93 0.79 2di0A5 ILE 17 HD13 0.06 -0.03 -0.10 -0.04 0.88 0.77 2di0A5 SER 18 H 0.03 0.69 0.15 -0.55 8.46 8.78 2di0A5 SER 18 HA 0.03 -0.07 0.34 -0.75 4.49 4.03 2di0A5 SER 18 HB2 0.02 -0.06 0.08 -0.04 3.95 3.95 2di0A5 SER 18 HB3 0.02 0.10 0.14 -0.04 3.93 4.15 2di0A5 GLN 19 H 0.02 1.11 -0.18 -0.55 8.47 8.88 2di0A5 GLN 19 HA 0.01 -0.04 0.30 -0.75 4.36 3.88 2di0A5 GLN 19 HB2 0.02 0.22 0.14 -0.04 2.15 2.49 2di0A5 GLN 19 HB3 0.01 -0.09 -0.03 -0.04 2.02 1.88 2di0A5 GLN 19 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.30 2di0A5 GLN 19 HG3 0.02 -0.09 -0.35 -0.04 2.39 1.92 2di0A5 GLN 19 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.87 2di0A5 GLN 19 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.60 2di0A5 VAL 20 H 0.03 0.59 -0.06 -0.55 8.24 8.25 2di0A5 VAL 20 HA 0.02 0.01 0.52 -0.75 4.13 3.92 2di0A5 VAL 20 HB 0.03 0.09 0.23 -0.04 2.12 2.43 2di0A5 VAL 20 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.86 2di0A5 VAL 20 HG23 0.01 0.07 0.13 -0.04 0.95 1.12 2di0A5 LYS 21 H 0.04 0.70 0.06 -0.55 8.42 8.66 2di0A5 LYS 21 HA 0.04 0.21 0.16 -0.75 4.32 3.98 2di0A5 LYS 21 HB2 0.04 -0.02 -0.06 -0.04 1.87 1.79 2di0A5 LYS 21 HB3 0.03 0.00 -0.01 -0.04 1.79 1.77 2di0A5 LYS 21 HG2 0.05 0.27 -0.02 -0.04 1.46 1.71 2di0A5 LYS 21 HG3 0.05 -0.19 -0.07 -0.04 1.46 1.21 2di0A5 LYS 21 HD2 0.03 -0.07 -0.04 -0.04 1.69 1.56 2di0A5 LYS 21 HD3 0.02 0.02 -0.08 -0.04 1.68 1.61 2di0A5 LYS 21 HE2 0.04 0.13 0.10 -0.04 2.99 3.22 2di0A5 LYS 21 HE3 0.03 -0.18 0.05 -0.04 2.99 2.85 2di0A5 ASP 22 H 0.02 1.10 -0.11 -0.55 8.40 8.86 2di0A5 ASP 22 HA 0.01 -0.08 0.26 -0.75 4.63 4.07 2di0A5 ASP 22 HB2 0.01 0.08 0.03 -0.04 2.71 2.80 2di0A5 ASP 22 HB3 0.01 0.12 -0.02 -0.04 2.70 2.77 2di0A5 LEU 23 H 0.02 0.41 -0.59 -0.55 8.37 7.66 2di0A5 LEU 23 HA 0.01 0.02 0.72 -0.75 4.35 4.35 2di0A5 LEU 23 HB2 0.01 0.09 0.20 -0.04 1.64 1.90 2di0A5 LEU 23 HB3 0.01 -0.12 0.09 -0.04 1.64 1.58 2di0A5 LEU 23 HG 0.01 0.38 0.13 -0.04 1.64 2.13 2di0A5 LEU 23 HD13 0.00 -0.05 0.00 -0.04 0.93 0.84 2di0A5 LEU 23 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 2di0A5 LEU 24 H 0.03 0.62 0.10 -0.55 8.37 8.57 2di0A5 LEU 24 HA 0.02 0.12 0.95 -0.75 4.35 4.68 2di0A5 LEU 24 HB2 0.06 -0.04 0.04 -0.04 1.64 1.65 2di0A5 LEU 24 HB3 0.04 -0.12 0.08 -0.04 1.64 1.61 2di0A5 LEU 24 HG 0.02 -0.01 -0.31 -0.04 1.64 1.30 2di0A5 LEU 24 HD13 0.05 -0.03 -0.06 -0.04 0.93 0.85 2di0A5 LEU 24 HD23 0.01 0.06 -0.02 -0.04 0.89 0.90 2di0A5 PRO 25 HA 0.02 0.05 0.51 -0.51 4.44 4.51 2di0A5 PRO 25 HB2 0.01 -0.05 -0.06 -0.04 2.28 2.14 2di0A5 PRO 25 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.96 2di0A5 PRO 25 HG2 0.01 -0.07 0.02 -0.04 2.03 1.95 2di0A5 PRO 25 HG3 0.01 0.11 -0.01 -0.04 2.03 2.10 2di0A5 PRO 25 HD2 0.01 -0.03 0.10 -0.04 3.68 3.72 2di0A5 PRO 25 HD3 0.01 0.27 -0.73 -0.04 3.65 3.16 2di0A5 ASP 26 H 0.00 0.12 -0.10 -0.55 8.40 7.88 2di0A5 ASP 26 HA -0.01 0.01 0.31 -0.75 4.63 4.19 2di0A5 ASP 26 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.71 2di0A5 ASP 26 HB3 -0.03 0.00 -0.11 -0.04 2.70 2.52 2di0A5 LEU 27 H 0.01 0.03 -0.46 -0.55 8.37 7.40 2di0A5 LEU 27 HA -0.07 0.08 0.47 -0.75 4.35 4.08 2di0A5 LEU 27 HB2 0.09 0.08 -0.01 -0.04 1.64 1.75 2di0A5 LEU 27 HB3 0.04 0.06 0.15 -0.04 1.64 1.85 2di0A5 LEU 27 HG -0.04 -0.11 -0.05 -0.04 1.64 1.40 2di0A5 LEU 27 HD13 0.12 -0.01 -0.03 -0.04 0.93 0.97 2di0A5 LEU 27 HD23 -0.37 0.03 0.01 -0.04 0.89 0.51 2di0A5 GLY 28 H 0.02 0.49 0.45 -0.55 8.43 8.84 2di0A5 GLY 28 HA2 0.04 0.18 0.77 -0.51 4.01 4.49 2di0A5 GLY 28 HA3 0.05 0.01 0.14 -0.51 4.01 3.70 2di0A5 GLU 29 H 0.05 0.19 0.16 -0.55 8.60 8.46 2di0A5 GLU 29 HA 0.07 0.08 0.33 -0.75 4.29 4.02 2di0A5 GLU 29 HB2 0.04 -0.03 0.18 -0.04 2.09 2.24 2di0A5 GLU 29 HB3 0.05 -0.02 -0.04 -0.04 1.99 1.93 2di0A5 GLU 29 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.31 2di0A5 GLU 29 HG3 0.04 0.11 0.05 -0.04 2.34 2.51 2di0A5 GLY 30 H 0.06 0.11 -0.14 -0.55 8.43 7.92 2di0A5 GLY 30 HA2 0.05 -0.01 -0.05 -0.51 4.01 3.48 2di0A5 GLY 30 HA3 0.07 0.12 -0.71 -0.51 4.01 2.98 2di0A5 PHE 31 H 0.21 0.49 -0.39 -0.55 8.34 8.10 2di0A5 PHE 31 HA 0.01 0.02 0.53 -0.75 4.62 4.42 2di0A5 PHE 31 HB2 0.00 0.15 0.07 -0.04 3.15 3.33 2di0A5 PHE 31 HB3 0.01 0.23 0.15 -0.04 3.06 3.41 2di0A5 PHE 31 HD2 0.00 0.02 -0.22 -0.04 7.28 7.04 2di0A5 PHE 31 HE2 -0.00 0.12 -0.18 -0.04 7.38 7.28 2di0A5 PHE 31 HZ 0.01 -0.04 -0.12 -0.04 7.32 7.13 2di0A5 ILE 32 H 0.15 0.44 -0.03 -0.55 8.25 8.26 2di0A5 ILE 32 HA -0.08 0.02 0.44 -0.75 4.18 3.82 2di0A5 ILE 32 HB 0.07 -0.04 0.12 -0.04 1.89 2.00 2di0A5 ILE 32 HG12 0.17 -0.02 -0.11 -0.04 1.49 1.50 2di0A5 ILE 32 HG13 0.26 0.16 -0.19 -0.04 1.21 1.39 2di0A5 ILE 32 HG23 0.04 -0.05 -0.01 -0.04 0.93 0.88 2di0A5 ILE 32 HD13 0.08 0.03 -0.27 -0.04 0.88 0.69 2di0A5 LEU 33 H 0.02 0.94 -0.12 -0.55 8.37 8.66 2di0A5 LEU 33 HA 0.04 0.00 0.40 -0.75 4.35 4.04 2di0A5 LEU 33 HB2 0.05 -0.07 -0.05 -0.04 1.64 1.53 2di0A5 LEU 33 HB3 0.03 0.14 0.01 -0.04 1.64 1.78 2di0A5 LEU 33 HG 0.06 -0.03 -0.09 -0.04 1.64 1.55 2di0A5 LEU 33 HD13 0.02 0.01 -0.29 -0.04 0.93 0.63 2di0A5 LEU 33 HD23 0.16 -0.03 -0.04 -0.04 0.89 0.93 2di0A5 ALA 34 H -0.05 0.53 -0.13 -0.55 8.40 8.20 2di0A5 ALA 34 HA -0.07 -0.00 0.31 -0.75 4.34 3.83 2di0A5 ALA 34 HB3 -0.09 0.03 0.10 -0.04 1.41 1.41 2di0A5 CYS 35 H -0.31 0.61 -0.25 -0.55 8.50 8.01 2di0A5 CYS 35 HA -0.24 -0.03 0.30 -0.75 4.58 3.86 2di0A5 CYS 35 HB2 -0.25 0.14 0.15 -0.04 2.97 2.98 2di0A5 CYS 35 HB3 0.17 -0.07 -0.01 -0.04 2.97 3.01 2di0A5 LEU 36 H -0.01 0.60 -0.12 -0.55 8.37 8.28 2di0A5 LEU 36 HA 0.11 -0.05 0.31 -0.75 4.35 3.97 2di0A5 LEU 36 HB2 0.04 0.17 0.18 -0.04 1.64 1.99 2di0A5 LEU 36 HB3 0.14 -0.11 -0.06 -0.04 1.64 1.57 2di0A5 LEU 36 HG 0.05 0.02 0.01 -0.04 1.64 1.67 2di0A5 LEU 36 HD13 0.07 -0.00 -0.26 -0.04 0.93 0.70 2di0A5 LEU 36 HD23 0.10 -0.04 -0.50 -0.04 0.89 0.41 2di0A5 GLU 37 H -0.20 0.87 -0.16 -0.55 8.60 8.57 2di0A5 GLU 37 HA -1.30 -0.08 0.31 -0.75 4.29 2.46 2di0A5 GLU 37 HB2 -0.17 0.22 0.16 -0.04 2.09 2.25 2di0A5 GLU 37 HB3 -0.24 -0.06 -0.01 -0.04 1.99 1.63 2di0A5 GLU 37 HG2 -0.31 -0.08 0.01 -0.04 2.34 1.91 2di0A5 GLU 37 HG3 -0.04 0.12 -0.07 -0.04 2.34 2.31 2di0A5 TYR 38 H -0.14 0.65 -0.15 -0.55 8.29 8.10 2di0A5 TYR 38 HA -0.35 -0.00 0.54 -0.75 4.56 3.99 2di0A5 TYR 38 HB2 -0.33 -0.01 0.10 -0.04 3.06 2.78 2di0A5 TYR 38 HB3 -0.59 0.14 0.19 -0.04 2.98 2.67 2di0A5 TYR 38 HD2 -0.57 0.04 -0.22 -0.04 7.15 6.36 2di0A5 TYR 38 HE2 -0.20 -0.01 0.00 -0.04 6.85 6.61 2di0A5 TYR 39 H -0.04 0.67 -0.05 -0.55 8.29 8.32 2di0A5 TYR 39 HA -0.01 0.11 0.67 -0.75 4.56 4.58 2di0A5 TYR 39 HB2 -0.03 -0.01 0.05 -0.04 3.06 3.02 2di0A5 TYR 39 HB3 0.03 -0.14 0.16 -0.04 2.98 2.99 2di0A5 TYR 39 HD2 -0.00 -0.04 -0.27 -0.04 7.15 6.79 2di0A5 TYR 39 HE2 -0.08 0.01 -0.07 -0.04 6.85 6.68 2di0A5 HIS 40 H -0.47 0.33 -0.62 -0.55 8.41 7.10 2di0A5 HIS 40 HA -0.04 0.06 0.26 -0.75 4.63 4.16 2di0A5 HIS 40 HB2 0.06 0.02 -0.12 -0.04 3.26 3.18 2di0A5 HIS 40 HB3 0.06 -0.03 0.13 -0.04 3.20 3.31 2di0A5 HIS 40 HD2 0.03 -0.04 -0.10 -0.04 6.97 6.82 2di0A5 HIS 40 HE1 -0.07 -0.03 0.03 -0.04 7.75 7.64 2di0A5 TYR 41 H -0.24 0.68 -0.45 -0.55 8.29 7.73 2di0A5 TYR 41 HA 0.06 -0.16 0.06 -0.75 4.56 3.77 2di0A5 TYR 41 HB2 0.06 0.16 -0.28 -0.04 3.06 2.95 2di0A5 TYR 41 HB3 0.04 -0.09 0.09 -0.04 2.98 2.97 2di0A5 TYR 41 HD2 0.03 -0.01 -0.16 -0.04 7.15 6.98 2di0A5 TYR 41 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 2di0A5 ASP 42 H 0.13 0.18 -0.02 -0.55 8.40 8.14 2di0A5 ASP 42 HA 0.09 0.25 1.01 -0.75 4.63 5.23 2di0A5 ASP 42 HB2 0.14 0.46 -0.05 -0.04 2.71 3.21 2di0A5 ASP 42 HB3 0.05 -0.36 0.08 -0.04 2.70 2.43 2di0A5 PRO 43 HA 0.00 0.13 0.53 -0.51 4.44 4.60 2di0A5 PRO 43 HB2 0.01 0.06 -0.03 -0.04 2.28 2.27 2di0A5 PRO 43 HB3 0.02 0.20 0.12 -0.04 2.02 2.32 2di0A5 PRO 43 HG2 0.02 0.04 0.06 -0.04 2.03 2.11 2di0A5 PRO 43 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 2di0A5 PRO 43 HD2 0.03 0.06 0.25 -0.04 3.68 3.98 2di0A5 PRO 43 HD3 0.06 0.27 0.17 -0.04 3.65 4.11 2di0A5 GLU 44 H -0.00 0.15 -0.09 -0.55 8.60 8.10 2di0A5 GLU 44 HA -0.03 0.16 0.51 -0.75 4.29 4.17 2di0A5 GLU 44 HB2 -0.01 0.07 0.07 -0.04 2.09 2.17 2di0A5 GLU 44 HB3 -0.00 -0.01 0.11 -0.04 1.99 2.05 2di0A5 GLU 44 HG2 -0.01 0.02 -0.17 -0.04 2.34 2.13 2di0A5 GLU 44 HG3 -0.03 -0.07 -0.20 -0.04 2.34 2.01 2di0A5 GLN 45 H -0.05 0.11 -0.14 -0.55 8.47 7.85 2di0A5 GLN 45 HA -0.12 0.06 0.28 -0.75 4.36 3.82 2di0A5 GLN 45 HB2 -0.08 0.10 0.09 -0.04 2.15 2.22 2di0A5 GLN 45 HB3 -0.18 0.03 -0.05 -0.04 2.02 1.78 2di0A5 GLN 45 HG2 0.02 -0.03 0.01 -0.04 2.40 2.35 2di0A5 GLN 45 HG3 0.06 0.00 0.03 -0.04 2.39 2.43 2di0A5 GLN 45 HE21 0.23 0.23 -0.11 -0.04 6.97 7.28 2di0A5 GLN 45 HE22 0.34 -0.00 -0.13 -0.04 7.69 7.86 2di0A5 VAL 46 H -0.29 0.34 -0.34 -0.55 8.24 7.41 2di0A5 VAL 46 HA -0.80 -0.00 0.30 -0.75 4.13 2.88 2di0A5 VAL 46 HB -0.11 0.07 0.10 -0.04 2.12 2.14 2di0A5 VAL 46 HG13 -0.05 -0.00 -0.05 -0.04 0.97 0.82 2di0A5 VAL 46 HG23 -0.05 -0.03 -0.01 -0.04 0.95 0.81 2di0A5 ILE 47 H -0.11 0.40 -0.20 -0.55 8.25 7.79 2di0A5 ILE 47 HA -0.04 0.02 0.38 -0.75 4.18 3.79 2di0A5 ILE 47 HB -0.04 0.02 0.26 -0.04 1.89 2.09 2di0A5 ILE 47 HG12 -0.01 -0.01 0.04 -0.04 1.49 1.47 2di0A5 ILE 47 HG13 -0.03 0.05 0.16 -0.04 1.21 1.35 2di0A5 ILE 47 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2di0A5 ILE 47 HD13 -0.01 -0.03 0.00 -0.04 0.88 0.80 2di0A5 ASN 48 H -0.07 0.82 0.08 -0.55 8.53 8.81 2di0A5 ASN 48 HA -0.03 -0.02 0.30 -0.75 4.76 4.25 2di0A5 ASN 48 HB2 -0.07 0.13 -0.01 -0.04 2.88 2.89 2di0A5 ASN 48 HB3 -0.04 -0.01 -0.10 -0.04 2.79 2.59 2di0A5 ASN 48 HD21 -0.03 0.05 0.05 -0.04 7.03 7.05 2di0A5 ASN 48 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.65 2di0A5 ASN 49 H -0.17 0.82 -0.38 -0.55 8.53 8.26 2di0A5 ASN 49 HA -0.03 -0.03 0.30 -0.75 4.76 4.24 2di0A5 ASN 49 HB2 -0.34 0.25 0.21 -0.04 2.88 2.95 2di0A5 ASN 49 HB3 -0.02 -0.13 -0.13 -0.04 2.79 2.47 2di0A5 ASN 49 HD21 -0.37 0.72 0.05 -0.04 7.03 7.38 2di0A5 ASN 49 HD22 0.05 -0.09 -0.07 -0.04 7.74 7.59 2di0A5 ILE 50 H -0.06 0.76 0.16 -0.55 8.25 8.56 2di0A5 ILE 50 HA 0.03 -0.10 0.35 -0.75 4.18 3.72 2di0A5 ILE 50 HB 0.01 0.09 0.16 -0.04 1.89 2.11 2di0A5 ILE 50 HG12 0.16 -0.05 0.03 -0.04 1.49 1.59 2di0A5 ILE 50 HG13 0.04 -0.03 0.13 -0.04 1.21 1.31 2di0A5 ILE 50 HG23 0.04 -0.01 -0.04 -0.04 0.93 0.88 2di0A5 ILE 50 HD13 0.09 -0.02 -0.17 -0.04 0.88 0.73 2di0A5 LEU 51 H -0.02 0.93 -0.40 -0.55 8.37 8.33 2di0A5 LEU 51 HA -0.00 -0.01 0.45 -0.75 4.35 4.04 2di0A5 LEU 51 HB2 -0.02 0.12 0.01 -0.04 1.64 1.71 2di0A5 LEU 51 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.53 2di0A5 LEU 51 HG -0.01 -0.01 -0.04 -0.04 1.64 1.54 2di0A5 LEU 51 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 2di0A5 LEU 51 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 2di0A5 GLU 52 H -0.01 0.78 0.18 -0.55 8.60 9.01 2di0A5 GLU 52 HA 0.00 0.04 0.56 -0.75 4.29 4.14 2di0A5 GLU 52 HB2 0.00 -0.05 0.14 -0.04 2.09 2.15 2di0A5 GLU 52 HB3 0.01 -0.08 0.16 -0.04 1.99 2.03 2di0A5 GLU 52 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.28 2di0A5 GLU 52 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.26 2di0A5 GLU 53 H 0.01 0.31 -0.89 -0.55 8.60 7.48 2di0A5 GLU 53 HA 0.02 0.01 0.29 -0.75 4.29 3.85 2di0A5 GLU 53 HB2 0.01 0.10 -0.27 -0.04 2.09 1.88 2di0A5 GLU 53 HB3 0.01 -0.09 0.22 -0.04 1.99 2.09 2di0A5 GLU 53 HG2 0.00 -0.10 0.05 -0.04 2.34 2.25 2di0A5 GLU 53 HG3 0.01 0.18 0.11 -0.04 2.34 2.60 2di0A5 ARG 54 H 0.02 0.33 -0.51 -0.55 8.46 7.75 2di0A5 ARG 54 HA 0.03 0.22 0.61 -0.75 4.34 4.45 2di0A5 ARG 54 HB2 0.04 -0.08 -0.03 -0.04 1.90 1.79 2di0A5 ARG 54 HB3 0.05 -0.06 0.09 -0.04 1.80 1.83 2di0A5 ARG 54 HG2 0.02 0.17 -0.20 -0.04 1.67 1.62 2di0A5 ARG 54 HG3 0.02 -0.08 -0.02 -0.04 1.67 1.55 2di0A5 ARG 54 HD2 0.02 0.11 -0.14 -0.04 3.22 3.17 2di0A5 ARG 54 HD3 0.02 0.00 -0.03 -0.04 3.22 3.17 2di0A5 LEU 55 H 0.04 0.10 -0.73 -0.55 8.37 7.24 2di0A5 LEU 55 HA 0.11 -0.07 0.30 -0.75 4.35 3.94 2di0A5 LEU 55 HB2 0.06 0.08 -0.00 -0.04 1.64 1.74 2di0A5 LEU 55 HB3 0.10 -0.01 -0.06 -0.04 1.64 1.62 2di0A5 LEU 55 HG 0.08 -0.03 -0.13 -0.04 1.64 1.51 2di0A5 LEU 55 HD13 0.21 0.02 -0.02 -0.04 0.93 1.11 2di0A5 LEU 55 HD23 0.14 -0.02 -0.02 -0.04 0.89 0.95 2di0A5 ALA 56 H -0.08 0.05 0.19 -0.55 8.40 8.01 2di0A5 ALA 56 HA -0.07 0.21 0.37 -0.75 4.34 4.10 2di0A5 ALA 56 HB3 -0.44 -0.03 0.15 -0.04 1.41 1.05 2di0A5 PRO 57 HA -0.01 0.20 0.51 -0.51 4.44 4.63 2di0A5 PRO 57 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 2di0A5 PRO 57 HB3 -0.01 0.09 0.10 -0.04 2.02 2.17 2di0A5 PRO 57 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 2di0A5 PRO 57 HG3 -0.00 0.09 0.08 -0.04 2.03 2.15 2di0A5 PRO 57 HD2 -0.05 0.03 0.23 -0.04 3.68 3.85 2di0A5 PRO 57 HD3 -0.03 0.22 0.21 -0.04 3.65 4.02 2di0A5 THR 58 H -0.10 0.04 -0.29 -0.55 8.28 7.38 2di0A5 THR 58 HA -0.02 0.22 0.69 -0.75 4.39 4.52 2di0A5 THR 58 HB -0.09 -0.03 0.04 -0.04 4.32 4.20 2di0A5 THR 58 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 2di0A5 LEU 59 H -0.15 0.01 -0.26 -0.55 8.37 7.42 2di0A5 LEU 59 HA -0.04 0.17 0.67 -0.75 4.35 4.40 2di0A5 LEU 59 HB2 -0.15 0.03 0.01 -0.04 1.64 1.49 2di0A5 LEU 59 HB3 -0.24 0.06 -0.01 -0.04 1.64 1.41 2di0A5 LEU 59 HG -0.56 -0.14 -0.05 -0.04 1.64 0.86 2di0A5 LEU 59 HD13 -0.88 0.02 0.00 -0.04 0.93 0.03 2di0A5 LEU 59 HD23 -0.24 0.03 -0.20 -0.04 0.89 0.44 2di0A5 SER 60 H 0.00 0.65 -0.07 -0.55 8.46 8.50 2di0A5 SER 60 HA 0.14 0.03 0.27 -0.75 4.49 4.18 2di0A5 SER 60 HB2 0.03 0.25 -0.04 -0.04 3.95 4.15 2di0A5 SER 60 HB3 0.02 -0.05 -0.05 -0.04 3.93 3.81 2di0A5 GLN 61 H 0.02 -0.03 -0.83 -0.55 8.47 7.09 2di0A5 GLN 61 HA 0.01 0.09 0.48 -0.75 4.36 4.18 2di0A5 GLN 61 HB2 0.01 -0.08 -0.00 -0.04 2.15 2.03 2di0A5 GLN 61 HB3 0.00 0.06 0.04 -0.04 2.02 2.09 2di0A5 GLN 61 HG2 -0.00 -0.18 -0.20 -0.04 2.40 1.98 2di0A5 GLN 61 HG3 0.02 0.06 -0.18 -0.04 2.39 2.24 2di0A5 GLN 61 HE21 0.00 0.06 0.02 -0.04 6.97 7.01 2di0A5 GLN 61 HE22 0.00 -0.07 0.01 -0.04 7.69 7.58 2di0A5 LEU 62 H 0.07 0.04 -0.47 -0.55 8.37 7.47 2di0A5 LEU 62 HA 0.05 -0.04 0.32 -0.75 4.35 3.93 2di0A5 LEU 62 HB2 0.18 0.20 0.16 -0.04 1.64 2.14 2di0A5 LEU 62 HB3 0.19 -0.06 -0.00 -0.04 1.64 1.73 2di0A5 LEU 62 HG 0.03 0.28 0.15 -0.04 1.64 2.05 2di0A5 LEU 62 HD13 -0.00 -0.04 0.01 -0.04 0.93 0.86 2di0A5 LEU 62 HD23 0.03 -0.04 0.04 -0.04 0.89 0.88 2di0A5 ASP 63 H 0.06 0.05 0.11 -0.55 8.40 8.08 2di0A5 ASP 63 HA -0.02 0.14 0.42 -0.75 4.63 4.41 2di0A5 ASP 63 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 2di0A5 ASP 63 HB3 0.03 -0.11 0.00 -0.04 2.70 2.58 2di0A5 ARG 64 H -0.15 0.25 0.22 -0.55 8.46 8.23 2di0A5 ARG 64 HA -0.99 0.12 0.30 -0.75 4.34 3.02 2di0A5 ARG 64 HB2 -0.20 -0.04 0.09 -0.04 1.90 1.71 2di0A5 ARG 64 HB3 -0.34 -0.02 0.04 -0.04 1.80 1.44 2di0A5 ARG 64 HG2 -0.40 0.14 0.06 -0.04 1.67 1.43 2di0A5 ARG 64 HG3 -0.18 0.03 0.09 -0.04 1.67 1.57 2di0A5 ARG 64 HD2 -0.33 -0.05 0.02 -0.04 3.22 2.82 2di0A5 ARG 64 HD3 -0.17 0.05 0.03 -0.04 3.22 3.08 2di0A5 ASN 65 H -0.09 0.04 -0.54 -0.55 8.53 7.39 2di0A5 ASN 65 HA -0.03 0.08 0.99 -0.75 4.76 5.05 2di0A5 ASN 65 HB2 -0.03 -0.03 0.09 -0.04 2.88 2.86 2di0A5 ASN 65 HB3 -0.02 0.04 0.12 -0.04 2.79 2.89 2di0A5 ASN 65 HD21 -0.04 0.12 0.02 -0.04 7.03 7.10 2di0A5 ASN 65 HD22 -0.06 0.03 -0.08 -0.04 7.74 7.60 2di0A5 LEU 66 H 0.07 0.46 -0.29 -0.55 8.37 8.08 2di0A5 LEU 66 HA 0.04 0.05 0.52 -0.75 4.35 4.21 2di0A5 LEU 66 HB2 0.11 0.15 0.12 -0.04 1.64 1.98 2di0A5 LEU 66 HB3 0.17 -0.11 -0.17 -0.04 1.64 1.48 2di0A5 LEU 66 HG 0.05 0.15 0.03 -0.04 1.64 1.83 2di0A5 LEU 66 HD13 0.04 -0.03 0.06 -0.04 0.93 0.96 2di0A5 LEU 66 HD23 0.06 0.02 -0.27 -0.04 0.89 0.67 2di0A5 ASP 67 H 0.04 0.18 0.20 -0.55 8.40 8.27 2di0A5 ASP 67 HA 0.04 -0.00 0.76 -0.75 4.63 4.67 2di0A5 ASP 67 HB2 0.02 0.07 0.08 -0.04 2.71 2.84 2di0A5 ASP 67 HB3 0.02 0.11 0.05 -0.04 2.70 2.84 2di0A5 ARG 68 H 0.03 0.05 0.15 -0.55 8.46 8.14 2di0A5 ARG 68 HA 0.03 0.18 0.68 -0.75 4.34 4.48 2di0A5 ARG 68 HB2 0.03 -0.11 0.22 -0.04 1.90 2.00 2di0A5 ARG 68 HB3 0.03 0.06 0.01 -0.04 1.80 1.86 2di0A5 ARG 68 HG2 0.04 -0.10 -0.25 -0.04 1.67 1.32 2di0A5 ARG 68 HG3 0.03 0.01 -0.00 -0.04 1.67 1.67 2di0A5 ARG 68 HD2 0.03 0.04 -0.06 -0.04 3.22 3.19 2di0A5 ARG 68 HD3 0.04 0.03 -0.16 -0.04 3.22 3.09 2di0A5 GLU 69 H 0.02 -0.02 0.13 -0.55 8.60 8.18 2di0A5 GLU 69 HA 0.02 0.05 0.34 -0.75 4.29 3.94 2di0A5 GLU 69 HB2 0.01 0.05 0.08 -0.04 2.09 2.19 2di0A5 GLU 69 HB3 0.01 -0.01 0.14 -0.04 1.99 2.09 2di0A5 GLU 69 HG2 0.02 -0.15 0.07 -0.04 2.34 2.24 2di0A5 GLU 69 HG3 0.01 0.05 -0.20 -0.04 2.34 2.17 2di0A5 MET 70 H 0.01 0.26 0.24 -0.55 8.47 8.43 2di0A5 MET 70 HA 0.01 0.06 0.36 -0.75 4.52 4.20 2di0A5 MET 70 HB2 0.01 0.10 -0.33 -0.04 2.15 1.89 2di0A5 MET 70 HB3 0.01 -0.04 -0.05 -0.04 2.03 1.92 2di0A5 MET 70 HG2 0.01 -0.05 0.06 -0.04 2.63 2.61 2di0A5 MET 70 HG3 0.01 -0.05 0.20 -0.04 2.56 2.68 2di0A5 MET 70 HE3 0.02 -0.08 0.03 -0.04 2.10 2.03 2di0A5 ASN 71 H 0.01 0.37 0.05 -0.55 8.53 8.42 2di0A5 ASN 71 HA 0.01 0.11 0.20 -0.75 4.76 4.32 2di0A5 ASN 71 HB2 0.01 0.23 0.20 -0.04 2.88 3.27 2di0A5 ASN 71 HB3 0.01 -0.04 -0.21 -0.04 2.79 2.50 2di0A5 ASN 71 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 2di0A5 ASN 71 HD22 0.00 0.01 0.01 -0.04 7.74 7.72