============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 8 1.000 5.964 -11.958 -5.884 -99.200 -91.000 PHE 11 1.000 8.787 -7.671 1.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ariA18 ALA 2 H 0.01 0.21 0.17 -0.55 8.40 8.23 2ariA18 ALA 2 HA 0.01 -0.05 0.15 -0.75 4.34 3.69 2ariA18 ALA 2 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 2ariA18 VAL 3 H 0.01 0.17 0.07 -0.55 8.24 7.94 2ariA18 VAL 3 HA 0.01 0.03 0.35 -0.75 4.13 3.77 2ariA18 VAL 3 HB 0.01 0.19 0.04 -0.04 2.12 2.31 2ariA18 VAL 3 HG13 0.01 -0.00 0.10 -0.04 0.97 1.04 2ariA18 VAL 3 HG23 0.01 -0.02 -0.18 -0.04 0.95 0.72 2ariA18 GLY 4 H 0.02 0.01 -1.35 -0.55 8.43 6.56 2ariA18 GLY 4 HA2 0.03 0.03 0.35 -0.51 4.01 3.91 2ariA18 GLY 4 HA3 0.03 0.12 0.42 -0.51 4.01 4.07 2ariA18 ILE 5 H 0.07 0.25 0.14 -0.55 8.25 8.16 2ariA18 ILE 5 HA 0.05 0.14 0.49 -0.75 4.18 4.11 2ariA18 ILE 5 HB 0.12 0.02 0.12 -0.04 1.89 2.10 2ariA18 ILE 5 HG12 0.09 -0.02 0.13 -0.04 1.49 1.66 2ariA18 ILE 5 HG13 0.21 0.01 -0.09 -0.04 1.21 1.30 2ariA18 ILE 5 HG23 0.05 0.03 0.05 -0.04 0.93 1.01 2ariA18 ILE 5 HD13 0.17 0.03 0.01 -0.04 0.88 1.05 2ariA18 GLY 6 H 0.10 0.07 -0.48 -0.55 8.43 7.58 2ariA18 GLY 6 HA2 0.27 0.03 0.33 -0.51 4.01 4.13 2ariA18 GLY 6 HA3 0.10 0.12 0.23 -0.51 4.01 3.95 2ariA18 ALA 7 H 0.07 0.33 -0.72 -0.55 8.40 7.54 2ariA18 ALA 7 HA 0.03 0.04 0.36 -0.75 4.34 4.02 2ariA18 ALA 7 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2ariA18 LEU 8 H 0.05 0.71 -0.11 -0.55 8.37 8.47 2ariA18 LEU 8 HA -0.03 0.09 0.55 -0.75 4.35 4.21 2ariA18 LEU 8 HB2 -0.28 -0.00 0.14 -0.04 1.64 1.47 2ariA18 LEU 8 HB3 -0.08 0.00 0.08 -0.04 1.64 1.60 2ariA18 LEU 8 HG -0.00 0.03 0.21 -0.04 1.64 1.84 2ariA18 LEU 8 HD13 -0.04 -0.00 0.05 -0.04 0.93 0.89 2ariA18 LEU 8 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 2ariA18 PHE 9 H 0.14 0.23 -0.03 -0.55 8.34 8.12 2ariA18 PHE 9 HA 0.16 0.06 0.45 -0.75 4.62 4.54 2ariA18 PHE 9 HB2 0.04 0.04 0.12 -0.04 3.15 3.32 2ariA18 PHE 9 HB3 0.06 0.01 0.04 -0.04 3.06 3.12 2ariA18 PHE 9 HD2 0.04 0.00 -0.00 -0.04 7.28 7.28 2ariA18 PHE 9 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 2ariA18 PHE 9 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 2ariA18 LEU 10 H 0.18 0.57 -0.12 -0.55 8.37 8.46 2ariA18 LEU 10 HA 0.08 -0.01 0.32 -0.75 4.35 3.99 2ariA18 LEU 10 HB2 0.06 0.00 0.08 -0.04 1.64 1.75 2ariA18 LEU 10 HB3 0.04 0.07 0.11 -0.04 1.64 1.81 2ariA18 LEU 10 HG -0.00 0.03 -0.26 -0.04 1.64 1.36 2ariA18 LEU 10 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 2ariA18 LEU 10 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 2ariA18 GLY 11 H -0.03 0.39 -0.36 -0.55 8.43 7.88 2ariA18 GLY 11 HA2 -0.16 -0.00 0.38 -0.51 4.01 3.72 2ariA18 GLY 11 HA3 -0.33 0.07 0.34 -0.51 4.01 3.58 2ariA18 PHE 12 H 0.00 0.38 -0.17 -0.55 8.34 8.01 2ariA18 PHE 12 HA 0.00 0.09 0.71 -0.75 4.62 4.67 2ariA18 PHE 12 HB2 0.00 0.04 0.14 -0.04 3.15 3.29 2ariA18 PHE 12 HB3 0.00 -0.03 0.05 -0.04 3.06 3.04 2ariA18 PHE 12 HD2 -0.06 0.09 0.05 -0.04 7.28 7.32 2ariA18 PHE 12 HE2 -0.06 -0.02 0.00 -0.04 7.38 7.27 2ariA18 PHE 12 HZ -0.04 -0.01 -0.00 -0.04 7.32 7.22 2ariA18 LEU 13 H 0.18 0.87 0.15 -0.55 8.37 9.01 2ariA18 LEU 13 HA 0.11 0.01 0.44 -0.75 4.35 4.16 2ariA18 LEU 13 HB2 0.17 0.09 0.06 -0.04 1.64 1.92 2ariA18 LEU 13 HB3 0.09 0.00 -0.04 -0.04 1.64 1.65 2ariA18 LEU 13 HG 0.07 -0.02 -0.01 -0.04 1.64 1.64 2ariA18 LEU 13 HD13 0.05 -0.01 0.07 -0.04 0.93 1.00 2ariA18 LEU 13 HD23 0.10 -0.00 0.02 -0.04 0.89 0.97 2ariA18 GLY 14 H 0.04 0.43 -0.52 -0.55 8.43 7.84 2ariA18 GLY 14 HA2 0.02 0.02 0.49 -0.51 4.01 4.02 2ariA18 GLY 14 HA3 0.00 0.12 0.27 -0.51 4.01 3.90 2ariA18 ALA 15 H 0.03 0.31 -0.17 -0.55 8.40 8.01 2ariA18 ALA 15 HA 0.01 0.01 0.36 -0.75 4.34 3.98 2ariA18 ALA 15 HB3 0.05 0.06 0.13 -0.04 1.41 1.61 2ariA18 ALA 16 H 0.05 0.29 -0.52 -0.55 8.40 7.68 2ariA18 ALA 16 HA 0.03 0.02 0.40 -0.75 4.34 4.05 2ariA18 ALA 16 HB3 0.04 0.05 0.09 -0.04 1.41 1.56 2ariA18 GLY 17 H 0.03 0.34 -0.09 -0.55 8.43 8.16 2ariA18 GLY 17 HA2 0.01 0.05 0.45 -0.51 4.01 4.01 2ariA18 GLY 17 HA3 0.01 0.06 0.31 -0.51 4.01 3.89 2ariA18 SER 18 H 0.01 0.42 -0.17 -0.55 8.46 8.17 2ariA18 SER 18 HA 0.01 0.05 0.41 -0.75 4.49 4.21 2ariA18 SER 18 HB2 0.01 0.08 0.08 -0.04 3.95 4.07 2ariA18 SER 18 HB3 0.00 -0.03 0.05 -0.04 3.93 3.92 2ariA18 THR 19 H 0.02 0.36 -0.35 -0.55 8.28 7.76 2ariA18 THR 19 HA 0.01 0.09 0.66 -0.75 4.39 4.40 2ariA18 THR 19 HB 0.02 -0.06 0.03 -0.04 4.32 4.26 2ariA18 THR 19 HG23 0.02 -0.03 0.02 -0.04 1.22 1.19 2ariA18 MET 20 H 0.01 0.48 -0.01 -0.55 8.47 8.42 2ariA18 MET 20 HA 0.01 0.02 0.52 -0.75 4.52 4.31 2ariA18 MET 20 HB2 0.01 0.02 0.15 -0.04 2.15 2.29 2ariA18 MET 20 HB3 0.01 0.07 0.10 -0.04 2.03 2.17 2ariA18 MET 20 HG2 0.01 0.01 -0.00 -0.04 2.63 2.60 2ariA18 MET 20 HG3 0.01 -0.04 0.08 -0.04 2.56 2.58 2ariA18 MET 20 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 2ariA18 GLY 21 H 0.01 0.20 -0.57 -0.55 8.43 7.52 2ariA18 GLY 21 HA2 0.01 0.06 0.42 -0.51 4.01 3.98 2ariA18 GLY 21 HA3 0.01 0.06 0.25 -0.51 4.01 3.81 2ariA18 ALA 22 H 0.01 0.23 -0.54 -0.55 8.40 7.56 2ariA18 ALA 22 HA 0.00 0.10 0.44 -0.75 4.34 4.13 2ariA18 ALA 22 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2ariA18 ALA 23 H 0.01 0.19 -0.09 -0.55 8.40 7.96 2ariA18 ALA 23 HA 0.00 0.04 0.44 -0.75 4.34 4.07 2ariA18 ALA 23 HB3 0.01 0.00 0.12 -0.04 1.41 1.49 2ariA18 SER 24 H 0.00 0.12 -1.26 -0.55 8.46 6.78 2ariA18 SER 24 HA 0.00 -0.02 0.48 -0.75 4.49 4.19 2ariA18 SER 24 HB2 0.00 0.27 0.16 -0.04 3.95 4.35 2ariA18 SER 24 HB3 0.00 -0.14 0.19 -0.04 3.93 3.95 2ariA18 MET 25 H 0.00 0.23 -0.95 -0.55 8.47 7.20 2ariA18 MET 25 HA 0.00 -0.07 0.28 -0.75 4.52 3.98 2ariA18 MET 25 HB2 0.00 0.20 -0.15 -0.04 2.15 2.15 2ariA18 MET 25 HB3 0.00 -0.18 0.13 -0.04 2.03 1.95 2ariA18 MET 25 HG2 0.00 -0.04 0.04 -0.04 2.63 2.59 2ariA18 MET 25 HG3 0.00 0.05 -0.11 -0.04 2.56 2.46 2ariA18 MET 25 HE3 0.00 -0.01 0.00 -0.04 2.10 2.05 2ariA18 THR 26 H 0.00 -0.02 0.09 -0.55 8.28 7.81 2ariA18 THR 26 HA 0.00 0.10 0.38 -0.75 4.39 4.12 2ariA18 THR 26 HB 0.00 -0.10 0.16 -0.04 4.32 4.35 2ariA18 THR 26 HG23 0.00 -0.01 0.05 -0.04 1.22 1.22 2ariA18 LEU 27 H 0.00 0.06 0.09 -0.55 8.37 7.97 2ariA18 LEU 27 HA 0.00 0.08 0.46 -0.75 4.35 4.13 2ariA18 LEU 27 HB2 0.00 0.01 0.17 -0.04 1.64 1.78 2ariA18 LEU 27 HB3 0.00 -0.01 0.03 -0.04 1.64 1.62 2ariA18 LEU 27 HG 0.00 -0.05 0.13 -0.04 1.64 1.68 2ariA18 LEU 27 HD13 0.00 -0.00 0.03 -0.04 0.93 0.91 2ariA18 LEU 27 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 2ariA18 THR 28 H 0.00 0.34 0.24 -0.55 8.28 8.31 2ariA18 THR 28 HA 0.00 0.04 0.29 -0.75 4.39 3.97 2ariA18 THR 28 HB 0.00 -0.19 0.15 -0.04 4.32 4.24 2ariA18 THR 28 HG23 0.00 -0.02 -0.15 -0.04 1.22 1.01 2ariA18 VAL 29 H 0.00 0.05 -0.03 -0.55 8.24 7.71 2ariA18 VAL 29 HA 0.00 -0.07 0.31 -0.75 4.13 3.63 2ariA18 VAL 29 HB 0.00 0.26 0.02 -0.04 2.12 2.36 2ariA18 VAL 29 HG13 0.00 -0.02 -0.02 -0.04 0.97 0.89 2ariA18 VAL 29 HG23 0.00 -0.03 -0.25 -0.04 0.95 0.62 2ariA18 GLN 30 H 0.00 0.06 -0.14 -0.55 8.47 7.84 2ariA18 GLN 30 HA 0.00 0.07 0.43 -0.75 4.36 4.11 2ariA18 GLN 30 HB2 0.00 0.31 -0.26 -0.04 2.15 2.16 2ariA18 GLN 30 HB3 0.00 -0.07 -0.03 -0.04 2.02 1.88 2ariA18 GLN 30 HG2 0.00 -0.06 -0.04 -0.04 2.40 2.26 2ariA18 GLN 30 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 2ariA18 GLN 30 HE21 0.00 0.12 0.02 -0.04 6.97 7.06 2ariA18 GLN 30 HE22 0.00 -0.04 -0.00 -0.04 7.69 7.61 2ariA18 ALA 31 H 0.00 0.25 -0.02 -0.55 8.40 8.08 2ariA18 ALA 31 HA 0.00 0.15 0.29 -0.75 4.34 4.03 2ariA18 ALA 31 HB3 0.00 0.05 -0.05 -0.04 1.41 1.38