============================================================================= 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 86.780 41.924 24.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1algA7 GLN 1 H -0.06 0.00 -0.27 -0.55 8.47 7.59 1algA7 GLN 1 HA -0.04 -0.08 0.15 -0.75 4.36 3.65 1algA7 GLN 1 HB2 -0.05 -0.07 0.07 -0.04 2.15 2.06 1algA7 GLN 1 HB3 -0.03 -0.03 -0.02 -0.04 2.02 1.89 1algA7 GLN 1 HG2 -0.02 -0.01 -0.00 -0.04 2.40 2.33 1algA7 GLN 1 HG3 -0.03 0.02 0.01 -0.04 2.39 2.35 1algA7 GLN 1 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 1algA7 GLN 1 HE22 -0.03 -0.00 0.01 -0.04 7.69 7.63 1algA7 GLY 2 H -0.04 0.09 0.05 -0.55 8.43 7.98 1algA7 GLY 2 HA2 -0.03 0.03 0.30 -0.51 4.01 3.80 1algA7 GLY 2 HA3 -0.04 0.04 0.45 -0.51 4.01 3.95 1algA7 LEU 3 H -0.04 0.22 0.12 -0.55 8.37 8.12 1algA7 LEU 3 HA -0.10 0.02 0.09 -0.75 4.35 3.61 1algA7 LEU 3 HB2 -0.03 0.03 -0.42 -0.04 1.64 1.18 1algA7 LEU 3 HB3 -0.01 0.01 -0.10 -0.04 1.64 1.50 1algA7 LEU 3 HG -0.04 -0.17 0.08 -0.04 1.64 1.47 1algA7 LEU 3 HD13 -0.07 0.08 0.04 -0.04 0.93 0.95 1algA7 LEU 3 HD23 0.05 0.01 -0.04 -0.04 0.89 0.86 1algA7 GLY 4 H -0.05 0.14 -0.01 -0.55 8.43 7.97 1algA7 GLY 4 HA2 -0.00 0.15 0.33 -0.51 4.01 3.97 1algA7 GLY 4 HA3 -0.02 0.05 0.59 -0.51 4.01 4.12 1algA7 CYS 5 H -0.01 0.14 0.12 -0.55 8.50 8.20 1algA7 CYS 5 HA 0.01 0.25 0.70 -0.75 4.58 4.78 1algA7 CYS 5 HB2 -0.00 0.08 0.13 -0.04 2.97 3.13 1algA7 CYS 5 HB3 -0.01 -0.14 0.25 -0.04 2.97 3.04 1algA7 ASP 6 H -0.02 0.13 0.15 -0.55 8.40 8.11 1algA7 ASP 6 HA -0.02 0.21 0.64 -0.75 4.63 4.71 1algA7 ASP 6 HB2 -0.02 -0.01 0.10 -0.04 2.71 2.73 1algA7 ASP 6 HB3 -0.03 0.06 0.04 -0.04 2.70 2.74 1algA7 GLU 7 H -0.05 -0.04 -0.18 -0.55 8.60 7.78 1algA7 GLU 7 HA -0.09 0.21 0.32 -0.75 4.29 3.98 1algA7 GLU 7 HB2 -0.06 -0.25 -0.43 -0.04 2.09 1.31 1algA7 GLU 7 HB3 -0.07 0.26 -0.21 -0.04 1.99 1.93 1algA7 GLU 7 HG2 -0.04 0.11 -0.04 -0.04 2.34 2.33 1algA7 GLU 7 HG3 -0.04 -0.02 -0.04 -0.04 2.34 2.20 1algA7 MET 8 H -0.11 0.05 -0.56 -0.55 8.47 7.31 1algA7 MET 8 HA -0.37 0.16 0.40 -0.75 4.52 3.96 1algA7 MET 8 HB2 0.05 0.07 0.05 -0.04 2.15 2.28 1algA7 MET 8 HB3 -0.03 -0.07 0.13 -0.04 2.03 2.02 1algA7 MET 8 HG2 -0.04 0.10 -0.08 -0.04 2.63 2.58 1algA7 MET 8 HG3 0.04 0.01 -0.12 -0.04 2.56 2.44 1algA7 MET 8 HE3 0.07 -0.03 0.09 -0.04 2.10 2.19 1algA7 LEU 9 H -0.19 0.17 -0.40 -0.55 8.37 7.40 1algA7 LEU 9 HA -0.11 0.06 0.38 -0.75 4.35 3.93 1algA7 LEU 9 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 1algA7 LEU 9 HB3 -0.06 0.15 0.15 -0.04 1.64 1.84 1algA7 LEU 9 HG -0.02 -0.01 -0.38 -0.04 1.64 1.19 1algA7 LEU 9 HD13 0.11 -0.00 0.03 -0.04 0.93 1.03 1algA7 LEU 9 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 1algA7 GLN 10 H -0.20 0.34 -0.29 -0.55 8.47 7.78 1algA7 GLN 10 HA -0.08 0.00 0.43 -0.75 4.36 3.96 1algA7 GLN 10 HB2 -0.12 0.29 0.12 -0.04 2.15 2.41 1algA7 GLN 10 HB3 -0.07 -0.12 0.08 -0.04 2.02 1.87 1algA7 GLN 10 HG2 -0.08 0.23 0.08 -0.04 2.40 2.60 1algA7 GLN 10 HG3 -0.05 -0.03 0.00 -0.04 2.39 2.27 1algA7 GLN 10 HE21 -0.04 -0.05 -0.15 -0.04 6.97 6.68 1algA7 GLN 10 HE22 -0.02 0.02 -0.07 -0.04 7.69 7.58 1algA7 GLY 11 H -0.41 0.46 -0.37 -0.55 8.43 7.57 1algA7 GLY 11 HA2 -0.11 0.01 0.42 -0.51 4.01 3.81 1algA7 GLY 11 HA3 -0.27 0.11 0.31 -0.51 4.01 3.65 1algA7 PHE 12 H -0.70 0.41 -0.28 -0.55 8.34 7.22 1algA7 PHE 12 HA 0.00 0.03 0.56 -0.75 4.62 4.46 1algA7 PHE 12 HB2 0.00 0.11 0.10 -0.04 3.15 3.32 1algA7 PHE 12 HB3 0.00 -0.17 0.06 -0.04 3.06 2.91 1algA7 PHE 12 HD2 0.00 -0.05 -0.07 -0.04 7.28 7.12 1algA7 PHE 12 HE2 0.00 -0.05 -0.11 -0.04 7.38 7.17 1algA7 PHE 12 HZ 0.00 -0.07 -0.06 -0.04 7.32 7.15 1algA7 ALA 13 H 0.01 0.51 -0.05 -0.55 8.40 8.32 1algA7 ALA 13 HA 0.06 0.05 0.40 -0.75 4.34 4.09 1algA7 ALA 13 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 1algA7 VAL 14 H -0.01 0.63 -0.14 -0.55 8.24 8.18 1algA7 VAL 14 HA 0.00 0.05 0.46 -0.75 4.13 3.90 1algA7 VAL 14 HB -0.02 -0.05 0.11 -0.04 2.12 2.13 1algA7 VAL 14 HG13 -0.02 0.01 0.05 -0.04 0.97 0.97 1algA7 VAL 14 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.88 1algA7 ALA 15 H 0.04 0.35 -0.33 -0.55 8.40 7.91 1algA7 ALA 15 HA 0.03 0.01 0.43 -0.75 4.34 4.06 1algA7 ALA 15 HB3 0.08 0.02 0.13 -0.04 1.41 1.60 1algA7 VAL 16 H 0.07 0.71 -0.09 -0.55 8.24 8.37 1algA7 VAL 16 HA 0.03 0.06 0.27 -0.75 4.13 3.74 1algA7 VAL 16 HB 0.06 -0.08 0.03 -0.04 2.12 2.09 1algA7 VAL 16 HG13 0.04 -0.00 -0.02 -0.04 0.97 0.95 1algA7 VAL 16 HG23 0.02 -0.01 -0.00 -0.04 0.95 0.92 1algA7 LYS 17 H 0.03 0.27 -0.51 -0.55 8.42 7.65 1algA7 LYS 17 HA 0.01 0.04 0.50 -0.75 4.32 4.12 1algA7 LYS 17 HB2 0.01 0.06 0.11 -0.04 1.87 2.02 1algA7 LYS 17 HB3 0.01 0.01 0.09 -0.04 1.79 1.86 1algA7 LYS 17 HG2 0.01 -0.00 0.08 -0.04 1.46 1.50 1algA7 LYS 17 HG3 0.01 -0.07 0.01 -0.04 1.46 1.36 1algA7 LYS 17 HD2 0.00 -0.07 -0.05 -0.04 1.69 1.53 1algA7 LYS 17 HD3 0.01 0.10 -0.37 -0.04 1.68 1.37 1algA7 LYS 17 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1algA7 LYS 17 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.87 1algA7 MET 18 H 0.02 0.48 -0.15 -0.55 8.47 8.26 1algA7 MET 18 HA 0.01 -0.04 0.45 -0.75 4.52 4.19 1algA7 MET 18 HB2 0.02 0.09 0.25 -0.04 2.15 2.46 1algA7 MET 18 HB3 0.01 -0.07 0.01 -0.04 2.03 1.94 1algA7 MET 18 HG2 0.01 -0.07 0.05 -0.04 2.63 2.57 1algA7 MET 18 HG3 0.01 0.04 0.09 -0.04 2.56 2.65 1algA7 MET 18 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.04 1algA7 GLY 19 H 0.02 0.52 -0.15 -0.55 8.43 8.27 1algA7 GLY 19 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 1algA7 GLY 19 HA3 0.01 -0.04 0.36 -0.51 4.01 3.82 1algA7 ALA 20 H 0.01 0.33 -0.02 -0.55 8.40 8.17 1algA7 ALA 20 HA 0.01 -0.07 0.41 -0.75 4.34 3.93 1algA7 ALA 20 HB3 0.02 0.03 -0.25 -0.04 1.41 1.17 1algA7 THR 21 H 0.00 0.09 0.11 -0.55 8.28 7.94 1algA7 THR 21 HA 0.01 0.18 0.53 -0.75 4.39 4.36 1algA7 THR 21 HB -0.00 0.05 0.04 -0.04 4.32 4.37 1algA7 THR 21 HG23 0.00 0.02 0.04 -0.04 1.22 1.25 1algA7 LYS 22 H -0.00 0.02 0.07 -0.55 8.42 7.95 1algA7 LYS 22 HA -0.01 0.25 0.68 -0.75 4.32 4.48 1algA7 LYS 22 HB2 -0.01 0.01 -0.17 -0.04 1.87 1.66 1algA7 LYS 22 HB3 -0.02 -0.00 0.03 -0.04 1.79 1.76 1algA7 LYS 22 HG2 -0.02 -0.00 0.04 -0.04 1.46 1.44 1algA7 LYS 22 HG3 -0.03 -0.05 0.16 -0.04 1.46 1.50 1algA7 LYS 22 HD2 -0.00 0.21 0.10 -0.04 1.69 1.96 1algA7 LYS 22 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.64 1algA7 LYS 22 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 1algA7 LYS 22 HE3 -0.03 -0.12 0.06 -0.04 2.99 2.86 1algA7 ALA 23 H -0.00 0.01 -0.13 -0.55 8.40 7.73 1algA7 ALA 23 HA -0.03 0.18 0.66 -0.75 4.34 4.39 1algA7 ALA 23 HB3 -0.00 0.01 0.14 -0.04 1.41 1.51 1algA7 ASP 24 H -0.06 0.37 -0.39 -0.55 8.40 7.76 1algA7 ASP 24 HA 0.05 0.17 0.37 -0.75 4.63 4.47 1algA7 ASP 24 HB2 0.20 -0.05 0.12 -0.04 2.71 2.94 1algA7 ASP 24 HB3 0.07 0.10 -0.33 -0.04 2.70 2.50