============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 12 1.000 86.679 41.882 28.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1algA9 GLN 1 H -0.00 0.00 0.04 -0.55 8.47 7.96 1algA9 GLN 1 HA -0.00 -0.07 0.19 -0.75 4.36 3.73 1algA9 GLN 1 HB2 -0.00 0.02 0.07 -0.04 2.15 2.20 1algA9 GLN 1 HB3 -0.00 -0.04 0.06 -0.04 2.02 2.00 1algA9 GLN 1 HG2 0.00 0.01 0.02 -0.04 2.40 2.39 1algA9 GLN 1 HG3 0.00 0.03 0.00 -0.04 2.39 2.39 1algA9 GLN 1 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 1algA9 GLN 1 HE22 -0.00 0.26 0.03 -0.04 7.69 7.94 1algA9 GLY 2 H -0.01 0.16 -0.02 -0.55 8.43 8.02 1algA9 GLY 2 HA2 -0.01 0.21 0.84 -0.51 4.01 4.53 1algA9 GLY 2 HA3 -0.01 0.04 0.36 -0.51 4.01 3.89 1algA9 LEU 3 H -0.01 0.28 -0.40 -0.55 8.37 7.69 1algA9 LEU 3 HA -0.04 0.03 0.73 -0.75 4.35 4.32 1algA9 LEU 3 HB2 -0.02 0.00 -0.22 -0.04 1.64 1.36 1algA9 LEU 3 HB3 -0.01 0.04 0.13 -0.04 1.64 1.75 1algA9 LEU 3 HG -0.06 -0.07 -0.14 -0.04 1.64 1.33 1algA9 LEU 3 HD13 -0.08 0.01 -0.15 -0.04 0.93 0.67 1algA9 LEU 3 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1algA9 GLY 4 H -0.03 0.02 -0.03 -0.55 8.43 7.84 1algA9 GLY 4 HA2 -0.00 0.31 0.75 -0.51 4.01 4.56 1algA9 GLY 4 HA3 -0.01 -0.03 0.41 -0.51 4.01 3.87 1algA9 CYS 5 H -0.00 0.15 0.18 -0.55 8.50 8.28 1algA9 CYS 5 HA 0.02 0.23 0.64 -0.75 4.58 4.72 1algA9 CYS 5 HB2 0.01 0.05 0.12 -0.04 2.97 3.10 1algA9 CYS 5 HB3 0.00 -0.02 0.11 -0.04 2.97 3.02 1algA9 ASP 6 H -0.02 0.04 0.09 -0.55 8.40 7.97 1algA9 ASP 6 HA -0.03 0.20 0.57 -0.75 4.63 4.61 1algA9 ASP 6 HB2 -0.02 0.03 0.12 -0.04 2.71 2.80 1algA9 ASP 6 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.69 1algA9 GLU 7 H -0.05 -0.03 -0.11 -0.55 8.60 7.86 1algA9 GLU 7 HA -0.09 0.14 0.41 -0.75 4.29 3.99 1algA9 GLU 7 HB2 -0.06 -0.35 0.13 -0.04 2.09 1.77 1algA9 GLU 7 HB3 -0.07 0.23 0.13 -0.04 1.99 2.24 1algA9 GLU 7 HG2 -0.04 0.24 0.02 -0.04 2.34 2.53 1algA9 GLU 7 HG3 -0.04 0.01 0.01 -0.04 2.34 2.27 1algA9 MET 8 H -0.10 0.13 -0.46 -0.55 8.47 7.48 1algA9 MET 8 HA -0.35 0.08 0.37 -0.75 4.52 3.86 1algA9 MET 8 HB2 0.04 0.01 0.03 -0.04 2.15 2.20 1algA9 MET 8 HB3 -0.03 0.12 0.03 -0.04 2.03 2.10 1algA9 MET 8 HG2 -0.03 -0.10 0.04 -0.04 2.63 2.50 1algA9 MET 8 HG3 0.05 0.03 -0.16 -0.04 2.56 2.43 1algA9 MET 8 HE3 0.13 0.01 0.05 -0.04 2.10 2.24 1algA9 LEU 9 H -0.18 0.20 -0.48 -0.55 8.37 7.36 1algA9 LEU 9 HA -0.10 0.05 0.41 -0.75 4.35 3.96 1algA9 LEU 9 HB2 0.04 0.03 0.16 -0.04 1.64 1.83 1algA9 LEU 9 HB3 -0.06 0.05 0.27 -0.04 1.64 1.87 1algA9 LEU 9 HG -0.02 -0.00 -0.38 -0.04 1.64 1.20 1algA9 LEU 9 HD13 0.11 -0.01 0.03 -0.04 0.93 1.02 1algA9 LEU 9 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 1algA9 GLN 10 H -0.18 0.62 -0.11 -0.55 8.47 8.26 1algA9 GLN 10 HA -0.08 -0.01 0.44 -0.75 4.36 3.96 1algA9 GLN 10 HB2 -0.11 0.11 0.17 -0.04 2.15 2.27 1algA9 GLN 10 HB3 -0.07 -0.03 0.06 -0.04 2.02 1.93 1algA9 GLN 10 HG2 -0.07 0.27 0.06 -0.04 2.40 2.63 1algA9 GLN 10 HG3 -0.05 -0.05 0.00 -0.04 2.39 2.26 1algA9 GLN 10 HE21 -0.04 0.00 -0.06 -0.04 6.97 6.83 1algA9 GLN 10 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.59 1algA9 GLY 11 H -0.40 0.45 -0.39 -0.55 8.43 7.54 1algA9 GLY 11 HA2 -0.11 -0.02 0.43 -0.51 4.01 3.80 1algA9 GLY 11 HA3 -0.28 0.08 0.33 -0.51 4.01 3.63 1algA9 PHE 12 H -0.64 0.37 -0.29 -0.55 8.34 7.23 1algA9 PHE 12 HA 0.00 0.34 0.69 -0.75 4.62 4.90 1algA9 PHE 12 HB2 0.00 0.01 0.13 -0.04 3.15 3.25 1algA9 PHE 12 HB3 0.00 -0.05 0.08 -0.04 3.06 3.05 1algA9 PHE 12 HD2 0.00 0.04 -0.03 -0.04 7.28 7.25 1algA9 PHE 12 HE2 0.00 -0.05 -0.07 -0.04 7.38 7.23 1algA9 PHE 12 HZ 0.00 -0.09 -0.03 -0.04 7.32 7.16 1algA9 ALA 13 H 0.01 0.50 0.00 -0.55 8.40 8.37 1algA9 ALA 13 HA 0.06 0.02 0.40 -0.75 4.34 4.07 1algA9 ALA 13 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 1algA9 VAL 14 H -0.01 0.58 -0.17 -0.55 8.24 8.10 1algA9 VAL 14 HA 0.01 0.06 0.49 -0.75 4.13 3.94 1algA9 VAL 14 HB -0.02 -0.00 0.09 -0.04 2.12 2.15 1algA9 VAL 14 HG13 -0.02 -0.00 0.04 -0.04 0.97 0.96 1algA9 VAL 14 HG23 -0.00 -0.02 -0.04 -0.04 0.95 0.85 1algA9 ALA 15 H 0.05 0.37 -0.33 -0.55 8.40 7.95 1algA9 ALA 15 HA 0.04 -0.14 0.43 -0.75 4.34 3.91 1algA9 ALA 15 HB3 0.10 0.06 0.07 -0.04 1.41 1.60 1algA9 VAL 16 H 0.08 0.82 -0.06 -0.55 8.24 8.53 1algA9 VAL 16 HA 0.03 0.07 -0.18 -0.75 4.13 3.30 1algA9 VAL 16 HB 0.06 -0.05 0.12 -0.04 2.12 2.21 1algA9 VAL 16 HG13 0.04 0.01 -0.05 -0.04 0.97 0.93 1algA9 VAL 16 HG23 0.02 -0.02 -0.02 -0.04 0.95 0.89 1algA9 LYS 17 H 0.03 0.25 -0.64 -0.55 8.42 7.51 1algA9 LYS 17 HA 0.01 -0.01 0.35 -0.75 4.32 3.92 1algA9 LYS 17 HB2 0.01 0.06 0.13 -0.04 1.87 2.04 1algA9 LYS 17 HB3 0.01 0.11 0.11 -0.04 1.79 1.99 1algA9 LYS 17 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.34 1algA9 LYS 17 HG3 0.01 0.02 -0.15 -0.04 1.46 1.29 1algA9 LYS 17 HD2 0.01 0.02 0.06 -0.04 1.69 1.74 1algA9 LYS 17 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 1algA9 LYS 17 HE2 0.01 -0.05 0.02 -0.04 2.99 2.92 1algA9 LYS 17 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1algA9 MET 18 H 0.02 0.29 -0.40 -0.55 8.47 7.83 1algA9 MET 18 HA 0.01 0.05 0.61 -0.75 4.52 4.43 1algA9 MET 18 HB2 0.02 -0.01 0.19 -0.04 2.15 2.31 1algA9 MET 18 HB3 0.01 -0.09 0.04 -0.04 2.03 1.95 1algA9 MET 18 HG2 0.01 -0.04 0.01 -0.04 2.63 2.56 1algA9 MET 18 HG3 0.01 0.14 0.03 -0.04 2.56 2.69 1algA9 MET 18 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 1algA9 GLY 19 H 0.02 0.82 -0.07 -0.55 8.43 8.65 1algA9 GLY 19 HA2 0.01 0.09 0.41 -0.51 4.01 4.02 1algA9 GLY 19 HA3 0.01 -0.11 0.34 -0.51 4.01 3.74 1algA9 ALA 20 H 0.02 0.10 0.05 -0.55 8.40 8.01 1algA9 ALA 20 HA 0.01 0.06 0.51 -0.75 4.34 4.16 1algA9 ALA 20 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1algA9 THR 21 H 0.00 0.15 0.15 -0.55 8.28 8.04 1algA9 THR 21 HA 0.07 0.11 0.40 -0.75 4.39 4.21 1algA9 THR 21 HB 0.02 0.07 0.12 -0.04 4.32 4.48 1algA9 THR 21 HG23 -0.05 -0.02 -0.00 -0.04 1.22 1.10 1algA9 LYS 22 H -0.03 0.01 -0.15 -0.55 8.42 7.70 1algA9 LYS 22 HA -0.23 0.07 0.40 -0.75 4.32 3.81 1algA9 LYS 22 HB2 -0.06 -0.06 0.10 -0.04 1.87 1.81 1algA9 LYS 22 HB3 -0.03 0.06 -0.05 -0.04 1.79 1.73 1algA9 LYS 22 HG2 -0.23 -0.00 0.04 -0.04 1.46 1.23 1algA9 LYS 22 HG3 -0.09 -0.01 0.01 -0.04 1.46 1.33 1algA9 LYS 22 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 1algA9 LYS 22 HD3 -0.02 0.04 -0.16 -0.04 1.68 1.50 1algA9 LYS 22 HE2 -0.33 0.01 0.07 -0.04 2.99 2.70 1algA9 LYS 22 HE3 -0.08 -0.02 0.01 -0.04 2.99 2.85 1algA9 ALA 23 H 0.03 0.04 -0.37 -0.55 8.40 7.56 1algA9 ALA 23 HA 0.10 0.08 0.40 -0.75 4.34 4.17 1algA9 ALA 23 HB3 0.05 0.02 -0.07 -0.04 1.41 1.37 1algA9 ASP 24 H 0.05 0.15 0.02 -0.55 8.40 8.07 1algA9 ASP 24 HA 0.02 0.14 0.50 -0.75 4.63 4.54 1algA9 ASP 24 HB2 0.03 0.18 -0.23 -0.04 2.71 2.65 1algA9 ASP 24 HB3 0.03 0.08 0.13 -0.04 2.70 2.90