============================================================================= 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 86.181 43.448 26.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1algA4 GLN 1 H -0.00 0.00 0.11 -0.55 8.47 8.03 1algA4 GLN 1 HA -0.00 -0.09 0.19 -0.75 4.36 3.71 1algA4 GLN 1 HB2 -0.00 0.03 0.03 -0.04 2.15 2.18 1algA4 GLN 1 HB3 -0.00 -0.02 -0.04 -0.04 2.02 1.92 1algA4 GLN 1 HG2 -0.00 -0.06 -0.01 -0.04 2.40 2.29 1algA4 GLN 1 HG3 -0.01 0.04 -0.03 -0.04 2.39 2.35 1algA4 GLN 1 HE21 -0.01 0.00 -0.37 -0.04 6.97 6.56 1algA4 GLN 1 HE22 -0.01 -0.10 -0.38 -0.04 7.69 7.16 1algA4 GLY 2 H 0.00 0.14 0.05 -0.55 8.43 8.07 1algA4 GLY 2 HA2 0.00 0.22 0.97 -0.51 4.01 4.69 1algA4 GLY 2 HA3 0.00 0.05 0.34 -0.51 4.01 3.89 1algA4 LEU 3 H -0.00 0.23 0.11 -0.55 8.37 8.16 1algA4 LEU 3 HA -0.01 -0.03 0.39 -0.75 4.35 3.95 1algA4 LEU 3 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 1algA4 LEU 3 HB3 -0.01 0.06 0.12 -0.04 1.64 1.77 1algA4 LEU 3 HG -0.00 -0.08 0.12 -0.04 1.64 1.64 1algA4 LEU 3 HD13 -0.00 0.02 -0.12 -0.04 0.93 0.78 1algA4 LEU 3 HD23 -0.00 0.03 0.06 -0.04 0.89 0.93 1algA4 GLY 4 H -0.01 0.10 0.15 -0.55 8.43 8.12 1algA4 GLY 4 HA2 -0.01 0.05 0.42 -0.51 4.01 3.97 1algA4 GLY 4 HA3 0.00 0.26 0.71 -0.51 4.01 4.47 1algA4 CYS 5 H 0.01 0.48 -0.35 -0.55 8.50 8.09 1algA4 CYS 5 HA 0.04 0.11 0.48 -0.75 4.58 4.45 1algA4 CYS 5 HB2 0.02 0.05 0.09 -0.04 2.97 3.09 1algA4 CYS 5 HB3 0.01 0.04 0.12 -0.04 2.97 3.10 1algA4 ASP 6 H -0.00 0.48 0.02 -0.55 8.40 8.34 1algA4 ASP 6 HA -0.01 0.13 0.46 -0.75 4.63 4.45 1algA4 ASP 6 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.67 1algA4 ASP 6 HB3 -0.02 0.06 -0.05 -0.04 2.70 2.65 1algA4 GLU 7 H -0.04 -0.02 -0.24 -0.55 8.60 7.76 1algA4 GLU 7 HA -0.07 0.12 0.41 -0.75 4.29 3.99 1algA4 GLU 7 HB2 -0.04 -0.10 0.15 -0.04 2.09 2.05 1algA4 GLU 7 HB3 -0.06 0.10 -0.00 -0.04 1.99 1.99 1algA4 GLU 7 HG2 -0.03 0.09 0.04 -0.04 2.34 2.39 1algA4 GLU 7 HG3 -0.04 0.06 0.01 -0.04 2.34 2.33 1algA4 MET 8 H -0.08 0.48 -0.13 -0.55 8.47 8.20 1algA4 MET 8 HA -0.30 0.03 0.42 -0.75 4.52 3.91 1algA4 MET 8 HB2 0.04 -0.02 0.09 -0.04 2.15 2.21 1algA4 MET 8 HB3 -0.01 0.06 0.19 -0.04 2.03 2.22 1algA4 MET 8 HG2 0.01 0.07 0.29 -0.04 2.63 2.96 1algA4 MET 8 HG3 0.16 0.01 -0.16 -0.04 2.56 2.52 1algA4 MET 8 HE3 0.18 -0.00 0.02 -0.04 2.10 2.26 1algA4 LEU 9 H -0.15 0.38 -0.39 -0.55 8.37 7.66 1algA4 LEU 9 HA -0.06 0.02 0.42 -0.75 4.35 3.98 1algA4 LEU 9 HB2 0.07 0.02 0.15 -0.04 1.64 1.84 1algA4 LEU 9 HB3 -0.04 0.12 0.24 -0.04 1.64 1.92 1algA4 LEU 9 HG -0.01 -0.01 -0.38 -0.04 1.64 1.20 1algA4 LEU 9 HD13 0.13 -0.02 0.05 -0.04 0.93 1.05 1algA4 LEU 9 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1algA4 GLN 10 H -0.18 0.45 -0.23 -0.55 8.47 7.95 1algA4 GLN 10 HA -0.08 0.00 0.44 -0.75 4.36 3.97 1algA4 GLN 10 HB2 -0.12 0.18 0.17 -0.04 2.15 2.34 1algA4 GLN 10 HB3 -0.07 -0.05 0.07 -0.04 2.02 1.93 1algA4 GLN 10 HG2 -0.07 0.34 0.15 -0.04 2.40 2.78 1algA4 GLN 10 HG3 -0.05 -0.05 0.03 -0.04 2.39 2.28 1algA4 GLN 10 HE21 -0.04 0.01 -0.08 -0.04 6.97 6.81 1algA4 GLN 10 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.59 1algA4 GLY 11 H -0.42 0.38 -0.37 -0.55 8.43 7.47 1algA4 GLY 11 HA2 -0.13 0.00 0.46 -0.51 4.01 3.83 1algA4 GLY 11 HA3 -0.30 0.07 0.34 -0.51 4.01 3.61 1algA4 PHE 12 H -0.72 0.38 -0.23 -0.55 8.34 7.22 1algA4 PHE 12 HA 0.00 0.13 0.64 -0.75 4.62 4.64 1algA4 PHE 12 HB2 0.00 0.06 0.13 -0.04 3.15 3.30 1algA4 PHE 12 HB3 0.00 -0.00 0.10 -0.04 3.06 3.12 1algA4 PHE 12 HD2 0.00 -0.00 -0.03 -0.04 7.28 7.21 1algA4 PHE 12 HE2 0.00 -0.05 -0.10 -0.04 7.38 7.18 1algA4 PHE 12 HZ 0.00 -0.07 -0.05 -0.04 7.32 7.16 1algA4 ALA 13 H 0.01 0.54 0.03 -0.55 8.40 8.43 1algA4 ALA 13 HA 0.06 0.05 0.42 -0.75 4.34 4.11 1algA4 ALA 13 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 1algA4 VAL 14 H -0.02 0.64 -0.12 -0.55 8.24 8.19 1algA4 VAL 14 HA 0.00 0.06 0.46 -0.75 4.13 3.90 1algA4 VAL 14 HB -0.02 0.04 0.12 -0.04 2.12 2.21 1algA4 VAL 14 HG13 -0.02 -0.02 0.06 -0.04 0.97 0.95 1algA4 VAL 14 HG23 -0.01 -0.02 -0.01 -0.04 0.95 0.87 1algA4 ALA 15 H 0.04 0.36 -0.33 -0.55 8.40 7.92 1algA4 ALA 15 HA 0.03 -0.11 0.45 -0.75 4.34 3.95 1algA4 ALA 15 HB3 0.08 0.02 0.12 -0.04 1.41 1.58 1algA4 VAL 16 H 0.07 0.69 -0.04 -0.55 8.24 8.41 1algA4 VAL 16 HA 0.03 0.07 0.39 -0.75 4.13 3.87 1algA4 VAL 16 HB 0.06 0.02 0.12 -0.04 2.12 2.28 1algA4 VAL 16 HG13 0.04 -0.00 -0.00 -0.04 0.97 0.96 1algA4 VAL 16 HG23 0.02 -0.01 0.00 -0.04 0.95 0.92 1algA4 LYS 17 H 0.03 0.29 -0.45 -0.55 8.42 7.73 1algA4 LYS 17 HA 0.01 0.05 0.51 -0.75 4.32 4.14 1algA4 LYS 17 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 1algA4 LYS 17 HB3 0.01 -0.02 0.11 -0.04 1.79 1.85 1algA4 LYS 17 HG2 0.01 0.01 0.08 -0.04 1.46 1.51 1algA4 LYS 17 HG3 0.01 -0.07 0.00 -0.04 1.46 1.35 1algA4 LYS 17 HD2 0.00 -0.07 -0.06 -0.04 1.69 1.52 1algA4 LYS 17 HD3 0.01 0.08 -0.37 -0.04 1.68 1.36 1algA4 LYS 17 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.94 1algA4 LYS 17 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.86 1algA4 MET 18 H 0.01 0.46 -0.14 -0.55 8.47 8.25 1algA4 MET 18 HA 0.01 -0.00 0.45 -0.75 4.52 4.22 1algA4 MET 18 HB2 0.01 0.03 0.25 -0.04 2.15 2.40 1algA4 MET 18 HB3 0.01 -0.05 -0.01 -0.04 2.03 1.94 1algA4 MET 18 HG2 0.01 0.04 0.10 -0.04 2.63 2.74 1algA4 MET 18 HG3 0.00 -0.13 0.02 -0.04 2.56 2.41 1algA4 MET 18 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 1algA4 GLY 19 H 0.01 0.22 -0.01 -0.55 8.43 8.10 1algA4 GLY 19 HA2 0.01 0.07 0.18 -0.51 4.01 3.77 1algA4 GLY 19 HA3 0.01 0.10 0.66 -0.51 4.01 4.27 1algA4 ALA 20 H 0.02 0.42 0.10 -0.55 8.40 8.39 1algA4 ALA 20 HA 0.01 0.18 0.80 -0.75 4.34 4.57 1algA4 ALA 20 HB3 0.02 -0.01 -0.29 -0.04 1.41 1.09 1algA4 THR 21 H 0.01 0.15 0.09 -0.55 8.28 7.98 1algA4 THR 21 HA 0.01 0.12 0.40 -0.75 4.39 4.16 1algA4 THR 21 HB 0.00 0.02 0.11 -0.04 4.32 4.42 1algA4 THR 21 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 1algA4 LYS 22 H 0.02 -0.03 -0.18 -0.55 8.42 7.67 1algA4 LYS 22 HA 0.02 0.22 0.70 -0.75 4.32 4.49 1algA4 LYS 22 HB2 0.01 -0.08 0.00 -0.04 1.87 1.76 1algA4 LYS 22 HB3 0.02 0.00 -0.05 -0.04 1.79 1.71 1algA4 LYS 22 HG2 -0.02 -0.04 -0.02 -0.04 1.46 1.35 1algA4 LYS 22 HG3 -0.01 0.19 0.10 -0.04 1.46 1.69 1algA4 LYS 22 HD2 -0.00 -0.16 -0.40 -0.04 1.69 1.10 1algA4 LYS 22 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.53 1algA4 LYS 22 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1algA4 LYS 22 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1algA4 ALA 23 H 0.03 0.08 0.11 -0.55 8.40 8.07 1algA4 ALA 23 HA 0.07 0.20 0.92 -0.75 4.34 4.76 1algA4 ALA 23 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 1algA4 ASP 24 H 0.03 0.17 0.05 -0.55 8.40 8.10 1algA4 ASP 24 HA 0.02 0.21 0.59 -0.75 4.63 4.69 1algA4 ASP 24 HB2 0.02 0.02 0.03 -0.04 2.71 2.74 1algA4 ASP 24 HB3 0.01 0.04 0.02 -0.04 2.70 2.73