============================================================================= 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 6.061 -11.663 -5.931 -99.200 -91.000 PHE 11 1.000 8.619 -3.941 -0.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ariA4 ALA 2 H 0.02 0.11 -0.01 -0.55 8.40 7.97 2ariA4 ALA 2 HA 0.01 -0.05 0.19 -0.75 4.34 3.74 2ariA4 ALA 2 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 2ariA4 VAL 3 H 0.01 0.16 0.05 -0.55 8.24 7.91 2ariA4 VAL 3 HA 0.01 0.06 0.38 -0.75 4.13 3.83 2ariA4 VAL 3 HB 0.01 0.02 -0.06 -0.04 2.12 2.05 2ariA4 VAL 3 HG13 0.01 0.02 -0.01 -0.04 0.97 0.95 2ariA4 VAL 3 HG23 0.01 0.00 -0.06 -0.04 0.95 0.86 2ariA4 GLY 4 H 0.02 0.17 0.26 -0.55 8.43 8.33 2ariA4 GLY 4 HA2 0.03 0.01 0.38 -0.51 4.01 3.92 2ariA4 GLY 4 HA3 0.03 0.11 0.49 -0.51 4.01 4.13 2ariA4 ILE 5 H 0.05 0.28 0.20 -0.55 8.25 8.23 2ariA4 ILE 5 HA 0.04 0.13 0.53 -0.75 4.18 4.12 2ariA4 ILE 5 HB 0.12 0.02 0.13 -0.04 1.89 2.12 2ariA4 ILE 5 HG12 0.03 0.04 0.08 -0.04 1.49 1.60 2ariA4 ILE 5 HG13 0.04 0.01 0.15 -0.04 1.21 1.37 2ariA4 ILE 5 HG23 0.13 0.01 0.04 -0.04 0.93 1.07 2ariA4 ILE 5 HD13 0.05 0.02 0.05 -0.04 0.88 0.96 2ariA4 GLY 6 H 0.09 0.10 -0.23 -0.55 8.43 7.84 2ariA4 GLY 6 HA2 0.24 0.05 0.36 -0.51 4.01 4.15 2ariA4 GLY 6 HA3 0.10 0.11 0.26 -0.51 4.01 3.96 2ariA4 ALA 7 H 0.07 0.31 -0.67 -0.55 8.40 7.56 2ariA4 ALA 7 HA 0.05 0.03 0.35 -0.75 4.34 4.01 2ariA4 ALA 7 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 2ariA4 LEU 8 H 0.03 0.52 -0.18 -0.55 8.37 8.19 2ariA4 LEU 8 HA -0.04 0.09 0.55 -0.75 4.35 4.20 2ariA4 LEU 8 HB2 -0.30 0.02 0.15 -0.04 1.64 1.47 2ariA4 LEU 8 HB3 -0.20 0.00 0.08 -0.04 1.64 1.49 2ariA4 LEU 8 HG -0.03 0.02 0.20 -0.04 1.64 1.79 2ariA4 LEU 8 HD13 -0.09 -0.00 0.05 -0.04 0.93 0.85 2ariA4 LEU 8 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.73 2ariA4 PHE 9 H 0.09 0.26 -0.03 -0.55 8.34 8.12 2ariA4 PHE 9 HA 0.07 0.06 0.47 -0.75 4.62 4.47 2ariA4 PHE 9 HB2 0.03 0.04 0.15 -0.04 3.15 3.33 2ariA4 PHE 9 HB3 0.05 0.00 0.03 -0.04 3.06 3.10 2ariA4 PHE 9 HD2 0.02 0.00 -0.00 -0.04 7.28 7.26 2ariA4 PHE 9 HE2 -0.00 -0.00 -0.02 -0.04 7.38 7.31 2ariA4 PHE 9 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 2ariA4 LEU 10 H 0.18 0.63 -0.06 -0.55 8.37 8.57 2ariA4 LEU 10 HA 0.10 -0.01 0.33 -0.75 4.35 4.01 2ariA4 LEU 10 HB2 0.08 0.11 0.13 -0.04 1.64 1.92 2ariA4 LEU 10 HB3 0.05 0.01 -0.06 -0.04 1.64 1.61 2ariA4 LEU 10 HG 0.05 -0.01 0.01 -0.04 1.64 1.65 2ariA4 LEU 10 HD13 0.08 -0.02 0.00 -0.04 0.93 0.96 2ariA4 LEU 10 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 2ariA4 GLY 11 H 0.06 0.40 -0.37 -0.55 8.43 7.98 2ariA4 GLY 11 HA2 0.03 -0.01 0.38 -0.51 4.01 3.90 2ariA4 GLY 11 HA3 0.05 0.07 0.34 -0.51 4.01 3.96 2ariA4 PHE 12 H 0.17 0.41 -0.16 -0.55 8.34 8.21 2ariA4 PHE 12 HA 0.00 0.09 0.72 -0.75 4.62 4.68 2ariA4 PHE 12 HB2 -0.03 0.01 0.10 -0.04 3.15 3.19 2ariA4 PHE 12 HB3 0.00 0.03 0.13 -0.04 3.06 3.18 2ariA4 PHE 12 HD2 0.01 0.01 -0.11 -0.04 7.28 7.16 2ariA4 PHE 12 HE2 0.01 0.00 -0.02 -0.04 7.38 7.34 2ariA4 PHE 12 HZ 0.01 0.01 -0.01 -0.04 7.32 7.28 2ariA4 LEU 13 H 0.20 0.91 0.16 -0.55 8.37 9.09 2ariA4 LEU 13 HA 0.10 0.01 0.45 -0.75 4.35 4.16 2ariA4 LEU 13 HB2 0.14 0.12 0.00 -0.04 1.64 1.86 2ariA4 LEU 13 HB3 0.08 -0.04 0.01 -0.04 1.64 1.65 2ariA4 LEU 13 HG 0.16 -0.05 -0.02 -0.04 1.64 1.69 2ariA4 LEU 13 HD13 0.11 -0.00 0.03 -0.04 0.93 1.03 2ariA4 LEU 13 HD23 0.35 0.04 0.03 -0.04 0.89 1.27 2ariA4 GLY 14 H -0.00 0.41 -0.57 -0.55 8.43 7.72 2ariA4 GLY 14 HA2 -0.02 0.01 0.49 -0.51 4.01 3.99 2ariA4 GLY 14 HA3 -0.03 0.13 0.27 -0.51 4.01 3.87 2ariA4 ALA 15 H -0.18 0.31 -0.17 -0.55 8.40 7.82 2ariA4 ALA 15 HA -0.13 0.02 0.36 -0.75 4.34 3.84 2ariA4 ALA 15 HB3 -0.40 0.06 0.13 -0.04 1.41 1.15 2ariA4 ALA 16 H -0.19 0.27 -0.54 -0.55 8.40 7.40 2ariA4 ALA 16 HA -0.09 0.03 0.40 -0.75 4.34 3.93 2ariA4 ALA 16 HB3 -0.04 0.06 0.09 -0.04 1.41 1.48 2ariA4 GLY 17 H -0.04 0.33 -0.07 -0.55 8.43 8.10 2ariA4 GLY 17 HA2 -0.02 0.05 0.43 -0.51 4.01 3.96 2ariA4 GLY 17 HA3 -0.02 0.06 0.30 -0.51 4.01 3.84 2ariA4 SER 18 H -0.05 0.42 -0.18 -0.55 8.46 8.11 2ariA4 SER 18 HA -0.02 0.04 0.41 -0.75 4.49 4.16 2ariA4 SER 18 HB2 -0.05 0.07 0.07 -0.04 3.95 3.99 2ariA4 SER 18 HB3 -0.03 -0.03 0.05 -0.04 3.93 3.88 2ariA4 THR 19 H -0.05 0.34 -0.41 -0.55 8.28 7.61 2ariA4 THR 19 HA -0.03 0.09 0.66 -0.75 4.39 4.36 2ariA4 THR 19 HB -0.05 0.06 0.17 -0.04 4.32 4.46 2ariA4 THR 19 HG23 -0.03 -0.03 -0.02 -0.04 1.22 1.11 2ariA4 MET 20 H -0.03 0.53 -0.02 -0.55 8.47 8.41 2ariA4 MET 20 HA -0.01 0.04 0.51 -0.75 4.52 4.30 2ariA4 MET 20 HB2 -0.01 0.11 0.14 -0.04 2.15 2.35 2ariA4 MET 20 HB3 -0.01 -0.07 0.18 -0.04 2.03 2.09 2ariA4 MET 20 HG2 -0.02 0.08 0.13 -0.04 2.63 2.78 2ariA4 MET 20 HG3 -0.01 -0.05 0.04 -0.04 2.56 2.51 2ariA4 MET 20 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 2ariA4 GLY 21 H -0.02 0.19 -1.10 -0.55 8.43 6.95 2ariA4 GLY 21 HA2 -0.01 0.08 0.41 -0.51 4.01 3.97 2ariA4 GLY 21 HA3 -0.01 0.10 0.24 -0.51 4.01 3.83 2ariA4 ALA 22 H -0.01 0.32 -0.37 -0.55 8.40 7.79 2ariA4 ALA 22 HA -0.01 0.08 0.43 -0.75 4.34 4.09 2ariA4 ALA 22 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2ariA4 ALA 23 H -0.01 0.46 -0.65 -0.55 8.40 7.66 2ariA4 ALA 23 HA -0.00 0.03 0.45 -0.75 4.34 4.06 2ariA4 ALA 23 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 2ariA4 SER 24 H -0.00 0.29 -0.82 -0.55 8.46 7.38 2ariA4 SER 24 HA -0.00 0.10 0.47 -0.75 4.49 4.31 2ariA4 SER 24 HB2 -0.00 0.02 0.11 -0.04 3.95 4.03 2ariA4 SER 24 HB3 -0.00 0.04 0.12 -0.04 3.93 4.04 2ariA4 MET 25 H -0.00 0.40 -0.91 -0.55 8.47 7.41 2ariA4 MET 25 HA -0.00 -0.00 0.26 -0.75 4.52 4.03 2ariA4 MET 25 HB2 -0.00 0.18 -0.04 -0.04 2.15 2.25 2ariA4 MET 25 HB3 -0.00 -0.03 0.17 -0.04 2.03 2.12 2ariA4 MET 25 HG2 -0.00 0.00 0.03 -0.04 2.63 2.62 2ariA4 MET 25 HG3 -0.00 -0.00 -0.21 -0.04 2.56 2.31 2ariA4 MET 25 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 2ariA4 THR 26 H -0.00 0.22 -0.45 -0.55 8.28 7.50 2ariA4 THR 26 HA -0.00 0.14 0.46 -0.75 4.39 4.23 2ariA4 THR 26 HB -0.00 -0.01 0.06 -0.04 4.32 4.33 2ariA4 THR 26 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.15 2ariA4 LEU 27 H -0.00 0.11 -0.15 -0.55 8.37 7.79 2ariA4 LEU 27 HA -0.00 0.08 0.37 -0.75 4.35 4.05 2ariA4 LEU 27 HB2 -0.00 0.01 -0.06 -0.04 1.64 1.55 2ariA4 LEU 27 HB3 -0.00 0.04 0.08 -0.04 1.64 1.73 2ariA4 LEU 27 HG -0.00 -0.01 0.07 -0.04 1.64 1.65 2ariA4 LEU 27 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.88 2ariA4 LEU 27 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 2ariA4 THR 28 H -0.00 0.16 -1.12 -0.55 8.28 6.78 2ariA4 THR 28 HA -0.00 -0.00 0.33 -0.75 4.39 3.97 2ariA4 THR 28 HB -0.00 0.03 0.05 -0.04 4.32 4.36 2ariA4 THR 28 HG23 -0.00 -0.04 0.03 -0.04 1.22 1.17 2ariA4 VAL 29 H -0.00 0.21 -0.48 -0.55 8.24 7.42 2ariA4 VAL 29 HA -0.00 -0.05 0.32 -0.75 4.13 3.65 2ariA4 VAL 29 HB -0.00 -0.24 0.20 -0.04 2.12 2.04 2ariA4 VAL 29 HG13 -0.00 0.01 0.09 -0.04 0.97 1.03 2ariA4 VAL 29 HG23 -0.00 0.08 -0.03 -0.04 0.95 0.96 2ariA4 GLN 30 H -0.00 -0.04 0.12 -0.55 8.47 8.00 2ariA4 GLN 30 HA -0.00 0.09 0.39 -0.75 4.36 4.09 2ariA4 GLN 30 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.14 2ariA4 GLN 30 HB3 -0.00 -0.08 0.11 -0.04 2.02 2.01 2ariA4 GLN 30 HG2 -0.00 -0.02 0.05 -0.04 2.40 2.39 2ariA4 GLN 30 HG3 -0.00 0.05 0.06 -0.04 2.39 2.45 2ariA4 GLN 30 HE21 -0.00 0.10 -0.05 -0.04 6.97 6.97 2ariA4 GLN 30 HE22 -0.00 0.01 0.04 -0.04 7.69 7.69 2ariA4 ALA 31 H -0.00 0.01 0.06 -0.55 8.40 7.92 2ariA4 ALA 31 HA -0.00 -0.01 0.20 -0.75 4.34 3.78 2ariA4 ALA 31 HB3 -0.00 0.04 -0.07 -0.04 1.41 1.34