============================================================================= 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 87.344 43.434 26.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1algA2 GLN 1 H -0.01 0.00 0.05 -0.55 8.47 7.96 1algA2 GLN 1 HA -0.02 -0.18 0.16 -0.75 4.36 3.57 1algA2 GLN 1 HB2 -0.02 0.06 0.05 -0.04 2.15 2.20 1algA2 GLN 1 HB3 -0.03 -0.05 -0.13 -0.04 2.02 1.77 1algA2 GLN 1 HG2 -0.02 -0.06 -0.01 -0.04 2.40 2.28 1algA2 GLN 1 HG3 -0.02 0.05 -0.00 -0.04 2.39 2.38 1algA2 GLN 1 HE21 -0.03 -0.13 -0.12 -0.04 6.97 6.65 1algA2 GLN 1 HE22 -0.03 0.02 -0.24 -0.04 7.69 7.40 1algA2 GLY 2 H -0.02 0.01 -0.01 -0.55 8.43 7.86 1algA2 GLY 2 HA2 -0.02 0.28 0.90 -0.51 4.01 4.66 1algA2 GLY 2 HA3 -0.01 0.01 0.34 -0.51 4.01 3.84 1algA2 LEU 3 H -0.02 0.18 0.13 -0.55 8.37 8.12 1algA2 LEU 3 HA -0.04 0.05 0.60 -0.75 4.35 4.21 1algA2 LEU 3 HB2 -0.01 -0.01 -0.20 -0.04 1.64 1.38 1algA2 LEU 3 HB3 -0.01 0.02 -0.01 -0.04 1.64 1.60 1algA2 LEU 3 HG -0.03 0.09 0.11 -0.04 1.64 1.77 1algA2 LEU 3 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.85 1algA2 LEU 3 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1algA2 GLY 4 H -0.03 0.07 0.05 -0.55 8.43 7.98 1algA2 GLY 4 HA2 -0.00 0.21 0.40 -0.51 4.01 4.11 1algA2 GLY 4 HA3 -0.01 -0.01 0.47 -0.51 4.01 3.95 1algA2 CYS 5 H -0.00 0.17 0.18 -0.55 8.50 8.29 1algA2 CYS 5 HA 0.02 0.23 0.68 -0.75 4.58 4.76 1algA2 CYS 5 HB2 0.01 0.06 0.12 -0.04 2.97 3.12 1algA2 CYS 5 HB3 0.00 -0.04 0.15 -0.04 2.97 3.04 1algA2 ASP 6 H -0.01 0.06 0.10 -0.55 8.40 8.00 1algA2 ASP 6 HA -0.02 0.21 0.58 -0.75 4.63 4.64 1algA2 ASP 6 HB2 -0.01 0.03 0.10 -0.04 2.71 2.79 1algA2 ASP 6 HB3 -0.03 -0.01 0.02 -0.04 2.70 2.64 1algA2 GLU 7 H -0.05 -0.02 -0.18 -0.55 8.60 7.81 1algA2 GLU 7 HA -0.08 0.17 0.30 -0.75 4.29 3.92 1algA2 GLU 7 HB2 -0.05 -0.39 -0.08 -0.04 2.09 1.53 1algA2 GLU 7 HB3 -0.06 0.41 -0.29 -0.04 1.99 2.00 1algA2 GLU 7 HG2 -0.03 0.04 -0.50 -0.04 2.34 1.80 1algA2 GLU 7 HG3 -0.04 0.05 -0.16 -0.04 2.34 2.15 1algA2 MET 8 H -0.10 0.04 -0.42 -0.55 8.47 7.45 1algA2 MET 8 HA -0.34 0.13 0.40 -0.75 4.52 3.95 1algA2 MET 8 HB2 0.05 0.03 0.07 -0.04 2.15 2.26 1algA2 MET 8 HB3 -0.03 0.04 0.17 -0.04 2.03 2.18 1algA2 MET 8 HG2 -0.02 -0.05 0.07 -0.04 2.63 2.59 1algA2 MET 8 HG3 0.07 0.02 -0.15 -0.04 2.56 2.46 1algA2 MET 8 HE3 0.12 0.03 0.09 -0.04 2.10 2.29 1algA2 LEU 9 H -0.18 0.18 -0.46 -0.55 8.37 7.36 1algA2 LEU 9 HA -0.11 0.04 0.41 -0.75 4.35 3.93 1algA2 LEU 9 HB2 0.05 0.03 0.15 -0.04 1.64 1.83 1algA2 LEU 9 HB3 -0.05 0.06 0.25 -0.04 1.64 1.85 1algA2 LEU 9 HG -0.03 0.01 -0.40 -0.04 1.64 1.18 1algA2 LEU 9 HD13 0.11 -0.01 0.04 -0.04 0.93 1.02 1algA2 LEU 9 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1algA2 GLN 10 H -0.19 0.51 -0.21 -0.55 8.47 8.03 1algA2 GLN 10 HA -0.08 -0.02 0.44 -0.75 4.36 3.94 1algA2 GLN 10 HB2 -0.12 0.16 0.14 -0.04 2.15 2.29 1algA2 GLN 10 HB3 -0.07 -0.02 0.05 -0.04 2.02 1.94 1algA2 GLN 10 HG2 -0.07 0.28 0.06 -0.04 2.40 2.63 1algA2 GLN 10 HG3 -0.05 -0.04 -0.02 -0.04 2.39 2.24 1algA2 GLN 10 HE21 -0.04 -0.00 -0.08 -0.04 6.97 6.80 1algA2 GLN 10 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.58 1algA2 GLY 11 H -0.41 0.37 -0.39 -0.55 8.43 7.45 1algA2 GLY 11 HA2 -0.11 0.09 0.44 -0.51 4.01 3.92 1algA2 GLY 11 HA3 -0.27 0.07 0.33 -0.51 4.01 3.62 1algA2 PHE 12 H -0.68 0.36 -0.27 -0.55 8.34 7.20 1algA2 PHE 12 HA 0.00 0.08 0.60 -0.75 4.62 4.54 1algA2 PHE 12 HB2 0.00 0.06 0.11 -0.04 3.15 3.28 1algA2 PHE 12 HB3 0.00 -0.05 0.08 -0.04 3.06 3.05 1algA2 PHE 12 HD2 0.00 -0.02 -0.06 -0.04 7.28 7.16 1algA2 PHE 12 HE2 0.00 -0.04 -0.10 -0.04 7.38 7.19 1algA2 PHE 12 HZ 0.00 -0.07 -0.05 -0.04 7.32 7.16 1algA2 ALA 13 H 0.01 0.54 -0.00 -0.55 8.40 8.41 1algA2 ALA 13 HA 0.06 0.03 0.43 -0.75 4.34 4.10 1algA2 ALA 13 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1algA2 VAL 14 H -0.02 0.74 -0.03 -0.55 8.24 8.39 1algA2 VAL 14 HA 0.00 0.01 0.42 -0.75 4.13 3.80 1algA2 VAL 14 HB -0.02 0.01 0.13 -0.04 2.12 2.20 1algA2 VAL 14 HG13 -0.02 -0.02 0.05 -0.04 0.97 0.93 1algA2 VAL 14 HG23 -0.01 -0.03 -0.01 -0.04 0.95 0.87 1algA2 ALA 15 H 0.04 0.36 -0.45 -0.55 8.40 7.80 1algA2 ALA 15 HA 0.03 0.00 0.48 -0.75 4.34 4.09 1algA2 ALA 15 HB3 0.08 0.06 0.08 -0.04 1.41 1.59 1algA2 VAL 16 H 0.06 0.68 -0.06 -0.55 8.24 8.38 1algA2 VAL 16 HA 0.03 -0.01 0.44 -0.75 4.13 3.83 1algA2 VAL 16 HB 0.05 0.01 0.12 -0.04 2.12 2.26 1algA2 VAL 16 HG13 0.04 0.02 0.04 -0.04 0.97 1.03 1algA2 VAL 16 HG23 0.02 -0.02 -0.00 -0.04 0.95 0.91 1algA2 LYS 17 H 0.03 0.52 -0.23 -0.55 8.42 8.18 1algA2 LYS 17 HA 0.01 0.03 0.47 -0.75 4.32 4.07 1algA2 LYS 17 HB2 0.01 0.06 0.11 -0.04 1.87 2.02 1algA2 LYS 17 HB3 0.01 -0.01 0.10 -0.04 1.79 1.84 1algA2 LYS 17 HG2 0.01 -0.00 0.07 -0.04 1.46 1.49 1algA2 LYS 17 HG3 0.01 -0.06 -0.01 -0.04 1.46 1.36 1algA2 LYS 17 HD2 0.00 -0.05 -0.06 -0.04 1.69 1.53 1algA2 LYS 17 HD3 0.01 0.08 -0.36 -0.04 1.68 1.36 1algA2 LYS 17 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1algA2 LYS 17 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.88 1algA2 MET 18 H 0.01 0.46 -0.14 -0.55 8.47 8.26 1algA2 MET 18 HA 0.01 0.06 0.57 -0.75 4.52 4.40 1algA2 MET 18 HB2 0.01 0.11 0.19 -0.04 2.15 2.42 1algA2 MET 18 HB3 0.01 -0.08 -0.01 -0.04 2.03 1.90 1algA2 MET 18 HG2 0.01 -0.05 0.00 -0.04 2.63 2.55 1algA2 MET 18 HG3 0.00 -0.04 0.04 -0.04 2.56 2.52 1algA2 MET 18 HE3 0.00 -0.02 -0.02 -0.04 2.10 2.03 1algA2 GLY 19 H 0.02 0.45 -0.11 -0.55 8.43 8.24 1algA2 GLY 19 HA2 0.01 0.01 0.27 -0.51 4.01 3.80 1algA2 GLY 19 HA3 0.01 0.14 0.76 -0.51 4.01 4.41 1algA2 ALA 20 H 0.02 0.55 0.14 -0.55 8.40 8.56 1algA2 ALA 20 HA 0.01 0.07 0.62 -0.75 4.34 4.29 1algA2 ALA 20 HB3 0.01 0.00 -0.02 -0.04 1.41 1.36 1algA2 THR 21 H 0.02 0.18 0.07 -0.55 8.28 8.01 1algA2 THR 21 HA 0.05 0.14 0.50 -0.75 4.39 4.32 1algA2 THR 21 HB 0.02 -0.03 0.07 -0.04 4.32 4.34 1algA2 THR 21 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 1algA2 LYS 22 H 0.02 -0.01 -0.03 -0.55 8.42 7.84 1algA2 LYS 22 HA 0.02 0.14 0.44 -0.75 4.32 4.17 1algA2 LYS 22 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 1algA2 LYS 22 HB3 0.01 -0.04 0.03 -0.04 1.79 1.76 1algA2 LYS 22 HG2 0.01 0.04 0.06 -0.04 1.46 1.53 1algA2 LYS 22 HG3 0.01 -0.02 0.00 -0.04 1.46 1.41 1algA2 LYS 22 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 1algA2 LYS 22 HD3 0.01 0.03 -0.40 -0.04 1.68 1.28 1algA2 LYS 22 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1algA2 LYS 22 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 1algA2 ALA 23 H 0.01 -0.10 -0.24 -0.55 8.40 7.53 1algA2 ALA 23 HA 0.01 0.13 0.48 -0.75 4.34 4.20 1algA2 ALA 23 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 1algA2 ASP 24 H 0.01 0.01 -0.08 -0.55 8.40 7.79 1algA2 ASP 24 HA 0.01 0.07 0.24 -0.75 4.63 4.19 1algA2 ASP 24 HB2 0.02 0.07 0.12 -0.04 2.71 2.88 1algA2 ASP 24 HB3 0.01 -0.04 -0.36 -0.04 2.70 2.27