============================================================================= 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 86.568 44.487 26.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1algA10 GLN 1 H -0.01 0.00 0.10 -0.55 8.47 8.01 1algA10 GLN 1 HA -0.02 -0.09 0.15 -0.75 4.36 3.65 1algA10 GLN 1 HB2 -0.01 0.04 0.04 -0.04 2.15 2.18 1algA10 GLN 1 HB3 -0.01 -0.02 -0.06 -0.04 2.02 1.89 1algA10 GLN 1 HG2 -0.02 -0.03 -0.08 -0.04 2.40 2.24 1algA10 GLN 1 HG3 -0.02 -0.08 -0.02 -0.04 2.39 2.22 1algA10 GLN 1 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 1algA10 GLN 1 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.66 1algA10 GLY 2 H -0.02 0.13 -0.08 -0.55 8.43 7.92 1algA10 GLY 2 HA2 -0.01 0.27 0.80 -0.51 4.01 4.56 1algA10 GLY 2 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.80 1algA10 LEU 3 H -0.01 0.27 0.00 -0.55 8.37 8.08 1algA10 LEU 3 HA -0.02 -0.03 0.44 -0.75 4.35 3.99 1algA10 LEU 3 HB2 -0.01 0.03 0.13 -0.04 1.64 1.74 1algA10 LEU 3 HB3 -0.01 0.05 0.17 -0.04 1.64 1.82 1algA10 LEU 3 HG -0.01 -0.00 -0.02 -0.04 1.64 1.56 1algA10 LEU 3 HD13 -0.02 0.00 0.00 -0.04 0.93 0.88 1algA10 LEU 3 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 1algA10 GLY 4 H -0.03 0.04 0.22 -0.55 8.43 8.11 1algA10 GLY 4 HA2 -0.00 0.09 0.36 -0.51 4.01 3.95 1algA10 GLY 4 HA3 -0.00 0.20 0.82 -0.51 4.01 4.51 1algA10 CYS 5 H 0.00 0.20 0.04 -0.55 8.50 8.19 1algA10 CYS 5 HA 0.03 0.18 0.66 -0.75 4.58 4.70 1algA10 CYS 5 HB2 0.02 0.05 0.09 -0.04 2.97 3.09 1algA10 CYS 5 HB3 0.01 -0.02 0.11 -0.04 2.97 3.03 1algA10 ASP 6 H -0.01 0.14 0.08 -0.55 8.40 8.06 1algA10 ASP 6 HA -0.02 0.15 0.53 -0.75 4.63 4.53 1algA10 ASP 6 HB2 -0.02 -0.02 0.27 -0.04 2.71 2.89 1algA10 ASP 6 HB3 -0.02 0.04 0.04 -0.04 2.70 2.72 1algA10 GLU 7 H -0.04 0.58 0.06 -0.55 8.60 8.64 1algA10 GLU 7 HA -0.08 0.10 0.39 -0.75 4.29 3.94 1algA10 GLU 7 HB2 -0.04 -0.18 0.18 -0.04 2.09 2.01 1algA10 GLU 7 HB3 -0.07 0.12 -0.04 -0.04 1.99 1.97 1algA10 GLU 7 HG2 -0.04 0.07 -0.03 -0.04 2.34 2.30 1algA10 GLU 7 HG3 -0.05 0.07 0.01 -0.04 2.34 2.33 1algA10 MET 8 H -0.10 0.16 -0.32 -0.55 8.47 7.67 1algA10 MET 8 HA -0.34 0.07 0.42 -0.75 4.52 3.91 1algA10 MET 8 HB2 0.05 -0.01 0.10 -0.04 2.15 2.25 1algA10 MET 8 HB3 -0.02 0.13 0.22 -0.04 2.03 2.31 1algA10 MET 8 HG2 -0.01 -0.04 0.23 -0.04 2.63 2.77 1algA10 MET 8 HG3 0.09 0.02 -0.15 -0.04 2.56 2.47 1algA10 MET 8 HE3 0.17 -0.01 0.05 -0.04 2.10 2.27 1algA10 LEU 9 H -0.18 0.32 -0.39 -0.55 8.37 7.57 1algA10 LEU 9 HA -0.09 0.03 0.42 -0.75 4.35 3.95 1algA10 LEU 9 HB2 0.05 0.03 0.17 -0.04 1.64 1.85 1algA10 LEU 9 HB3 -0.05 0.12 0.27 -0.04 1.64 1.94 1algA10 LEU 9 HG -0.02 -0.02 -0.35 -0.04 1.64 1.21 1algA10 LEU 9 HD13 0.12 -0.01 0.05 -0.04 0.93 1.05 1algA10 LEU 9 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1algA10 GLN 10 H -0.19 0.47 -0.20 -0.55 8.47 8.00 1algA10 GLN 10 HA -0.08 -0.00 0.46 -0.75 4.36 3.98 1algA10 GLN 10 HB2 -0.12 0.14 0.18 -0.04 2.15 2.31 1algA10 GLN 10 HB3 -0.07 -0.03 0.07 -0.04 2.02 1.95 1algA10 GLN 10 HG2 -0.07 0.33 0.11 -0.04 2.40 2.73 1algA10 GLN 10 HG3 -0.05 -0.06 0.01 -0.04 2.39 2.25 1algA10 GLN 10 HE21 -0.04 -0.00 -0.10 -0.04 6.97 6.79 1algA10 GLN 10 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.59 1algA10 GLY 11 H -0.41 0.40 -0.33 -0.55 8.43 7.55 1algA10 GLY 11 HA2 -0.12 0.05 0.45 -0.51 4.01 3.89 1algA10 GLY 11 HA3 -0.28 0.06 0.34 -0.51 4.01 3.63 1algA10 PHE 12 H -0.71 0.38 -0.25 -0.55 8.34 7.21 1algA10 PHE 12 HA 0.00 0.07 0.61 -0.75 4.62 4.55 1algA10 PHE 12 HB2 0.00 0.07 0.12 -0.04 3.15 3.30 1algA10 PHE 12 HB3 0.00 -0.04 0.10 -0.04 3.06 3.07 1algA10 PHE 12 HD2 0.00 -0.02 -0.04 -0.04 7.28 7.18 1algA10 PHE 12 HE2 0.00 -0.05 -0.09 -0.04 7.38 7.20 1algA10 PHE 12 HZ 0.00 -0.06 -0.03 -0.04 7.32 7.18 1algA10 ALA 13 H 0.00 0.53 -0.00 -0.55 8.40 8.38 1algA10 ALA 13 HA 0.06 0.03 0.45 -0.75 4.34 4.13 1algA10 ALA 13 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1algA10 VAL 14 H -0.02 0.79 -0.01 -0.55 8.24 8.45 1algA10 VAL 14 HA 0.00 0.02 0.44 -0.75 4.13 3.84 1algA10 VAL 14 HB -0.02 0.01 0.13 -0.04 2.12 2.20 1algA10 VAL 14 HG13 -0.02 -0.03 0.08 -0.04 0.97 0.96 1algA10 VAL 14 HG23 -0.01 -0.03 0.01 -0.04 0.95 0.88 1algA10 ALA 15 H 0.04 0.39 -0.37 -0.55 8.40 7.91 1algA10 ALA 15 HA 0.03 -0.08 0.54 -0.75 4.34 4.07 1algA10 ALA 15 HB3 0.07 0.15 0.21 -0.04 1.41 1.80 1algA10 VAL 16 H 0.06 0.61 -0.05 -0.55 8.24 8.31 1algA10 VAL 16 HA 0.03 0.00 0.45 -0.75 4.13 3.86 1algA10 VAL 16 HB 0.05 0.00 0.13 -0.04 2.12 2.26 1algA10 VAL 16 HG13 0.04 0.03 0.05 -0.04 0.97 1.05 1algA10 VAL 16 HG23 0.02 -0.02 -0.00 -0.04 0.95 0.91 1algA10 LYS 17 H 0.02 0.49 -0.23 -0.55 8.42 8.15 1algA10 LYS 17 HA 0.01 0.03 0.46 -0.75 4.32 4.06 1algA10 LYS 17 HB2 0.01 0.07 0.13 -0.04 1.87 2.04 1algA10 LYS 17 HB3 0.01 -0.02 0.11 -0.04 1.79 1.85 1algA10 LYS 17 HG2 0.01 0.00 0.08 -0.04 1.46 1.50 1algA10 LYS 17 HG3 0.01 -0.06 -0.00 -0.04 1.46 1.36 1algA10 LYS 17 HD2 0.00 -0.06 -0.06 -0.04 1.69 1.53 1algA10 LYS 17 HD3 0.00 0.08 -0.35 -0.04 1.68 1.38 1algA10 LYS 17 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1algA10 LYS 17 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.87 1algA10 MET 18 H 0.01 0.49 -0.13 -0.55 8.47 8.30 1algA10 MET 18 HA 0.01 0.05 0.56 -0.75 4.52 4.38 1algA10 MET 18 HB2 0.01 0.16 0.22 -0.04 2.15 2.50 1algA10 MET 18 HB3 0.01 -0.07 -0.06 -0.04 2.03 1.87 1algA10 MET 18 HG2 0.00 -0.03 -0.00 -0.04 2.63 2.56 1algA10 MET 18 HG3 0.00 -0.06 0.02 -0.04 2.56 2.48 1algA10 MET 18 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.01 1algA10 GLY 19 H 0.02 0.48 -0.04 -0.55 8.43 8.34 1algA10 GLY 19 HA2 0.01 0.01 0.27 -0.51 4.01 3.80 1algA10 GLY 19 HA3 0.01 0.14 0.76 -0.51 4.01 4.41 1algA10 ALA 20 H 0.02 0.47 0.17 -0.55 8.40 8.51 1algA10 ALA 20 HA 0.01 0.11 0.66 -0.75 4.34 4.37 1algA10 ALA 20 HB3 0.01 0.01 -0.13 -0.04 1.41 1.26 1algA10 THR 21 H 0.01 0.17 0.05 -0.55 8.28 7.96 1algA10 THR 21 HA 0.03 0.15 0.60 -0.75 4.39 4.41 1algA10 THR 21 HB 0.01 0.05 0.00 -0.04 4.32 4.34 1algA10 THR 21 HG23 0.01 0.03 -0.03 -0.04 1.22 1.18 1algA10 LYS 22 H 0.01 0.08 0.01 -0.55 8.42 7.97 1algA10 LYS 22 HA 0.02 0.17 0.56 -0.75 4.32 4.31 1algA10 LYS 22 HB2 0.01 -0.04 0.12 -0.04 1.87 1.92 1algA10 LYS 22 HB3 0.01 0.01 0.22 -0.04 1.79 1.99 1algA10 LYS 22 HG2 0.01 0.06 0.03 -0.04 1.46 1.52 1algA10 LYS 22 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 1algA10 LYS 22 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1algA10 LYS 22 HD3 0.01 -0.02 0.08 -0.04 1.68 1.71 1algA10 LYS 22 HE2 0.01 0.03 -0.07 -0.04 2.99 2.92 1algA10 LYS 22 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1algA10 ALA 23 H 0.02 0.51 -0.51 -0.55 8.40 7.88 1algA10 ALA 23 HA 0.01 0.06 0.33 -0.75 4.34 3.99 1algA10 ALA 23 HB3 0.01 -0.00 -0.12 -0.04 1.41 1.26 1algA10 ASP 24 H 0.01 0.10 -0.12 -0.55 8.40 7.84 1algA10 ASP 24 HA 0.01 0.10 0.30 -0.75 4.63 4.29 1algA10 ASP 24 HB2 0.02 0.06 0.14 -0.04 2.71 2.88 1algA10 ASP 24 HB3 0.01 0.01 -0.33 -0.04 2.70 2.35