============================================================================= 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 5.892 -11.968 -5.975 -99.200 -91.000 PHE 11 1.000 8.672 -3.970 -0.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ariA14 ALA 2 H 0.01 0.08 -0.01 -0.55 8.40 7.93 2ariA14 ALA 2 HA 0.01 -0.06 0.18 -0.75 4.34 3.72 2ariA14 ALA 2 HB3 0.02 -0.01 -0.00 -0.04 1.41 1.38 2ariA14 VAL 3 H 0.01 0.14 0.03 -0.55 8.24 7.88 2ariA14 VAL 3 HA 0.02 0.06 0.40 -0.75 4.13 3.85 2ariA14 VAL 3 HB 0.03 -0.06 0.07 -0.04 2.12 2.12 2ariA14 VAL 3 HG13 0.02 0.00 0.00 -0.04 0.97 0.96 2ariA14 VAL 3 HG23 0.02 0.01 -0.11 -0.04 0.95 0.82 2ariA14 GLY 4 H 0.04 0.15 0.33 -0.55 8.43 8.40 2ariA14 GLY 4 HA2 0.02 0.12 0.32 -0.51 4.01 3.97 2ariA14 GLY 4 HA3 0.03 0.07 0.51 -0.51 4.01 4.10 2ariA14 ILE 5 H 0.05 0.23 0.15 -0.55 8.25 8.13 2ariA14 ILE 5 HA 0.05 0.14 0.52 -0.75 4.18 4.14 2ariA14 ILE 5 HB 0.15 0.02 0.08 -0.04 1.89 2.11 2ariA14 ILE 5 HG12 0.05 -0.03 0.13 -0.04 1.49 1.61 2ariA14 ILE 5 HG13 0.06 0.07 0.06 -0.04 1.21 1.36 2ariA14 ILE 5 HG23 0.11 0.01 0.07 -0.04 0.93 1.08 2ariA14 ILE 5 HD13 0.02 0.01 -0.03 -0.04 0.88 0.85 2ariA14 GLY 6 H 0.09 0.05 -0.17 -0.55 8.43 7.86 2ariA14 GLY 6 HA2 0.23 0.05 0.37 -0.51 4.01 4.15 2ariA14 GLY 6 HA3 0.09 0.09 0.27 -0.51 4.01 3.95 2ariA14 ALA 7 H 0.07 0.28 -0.63 -0.55 8.40 7.58 2ariA14 ALA 7 HA 0.05 0.03 0.37 -0.75 4.34 4.04 2ariA14 ALA 7 HB3 0.03 0.05 0.10 -0.04 1.41 1.54 2ariA14 LEU 8 H 0.04 0.53 -0.15 -0.55 8.37 8.24 2ariA14 LEU 8 HA -0.04 0.09 0.56 -0.75 4.35 4.21 2ariA14 LEU 8 HB2 -0.17 0.12 0.25 -0.04 1.64 1.79 2ariA14 LEU 8 HB3 -0.29 -0.01 0.03 -0.04 1.64 1.33 2ariA14 LEU 8 HG -0.07 0.02 0.05 -0.04 1.64 1.59 2ariA14 LEU 8 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 2ariA14 LEU 8 HD23 -0.09 -0.00 0.04 -0.04 0.89 0.80 2ariA14 PHE 9 H 0.12 0.28 -0.01 -0.55 8.34 8.19 2ariA14 PHE 9 HA 0.06 0.05 0.46 -0.75 4.62 4.43 2ariA14 PHE 9 HB2 0.03 0.04 0.13 -0.04 3.15 3.31 2ariA14 PHE 9 HB3 0.04 0.00 0.04 -0.04 3.06 3.10 2ariA14 PHE 9 HD2 0.01 0.02 0.01 -0.04 7.28 7.28 2ariA14 PHE 9 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.29 2ariA14 PHE 9 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 2ariA14 LEU 10 H 0.19 0.55 -0.12 -0.55 8.37 8.45 2ariA14 LEU 10 HA 0.10 -0.01 0.33 -0.75 4.35 4.01 2ariA14 LEU 10 HB2 0.08 -0.01 0.08 -0.04 1.64 1.75 2ariA14 LEU 10 HB3 0.07 0.06 0.11 -0.04 1.64 1.85 2ariA14 LEU 10 HG 0.04 0.03 -0.27 -0.04 1.64 1.40 2ariA14 LEU 10 HD13 0.04 -0.02 0.00 -0.04 0.93 0.91 2ariA14 LEU 10 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2ariA14 GLY 11 H 0.07 0.40 -0.35 -0.55 8.43 8.00 2ariA14 GLY 11 HA2 0.03 -0.00 0.38 -0.51 4.01 3.90 2ariA14 GLY 11 HA3 0.04 0.07 0.34 -0.51 4.01 3.95 2ariA14 PHE 12 H 0.17 0.42 -0.14 -0.55 8.34 8.23 2ariA14 PHE 12 HA -0.00 0.09 0.72 -0.75 4.62 4.68 2ariA14 PHE 12 HB2 -0.03 0.01 0.10 -0.04 3.15 3.19 2ariA14 PHE 12 HB3 -0.01 0.03 0.12 -0.04 3.06 3.16 2ariA14 PHE 12 HD2 0.00 0.02 -0.15 -0.04 7.28 7.11 2ariA14 PHE 12 HE2 0.00 0.00 -0.02 -0.04 7.38 7.33 2ariA14 PHE 12 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 2ariA14 LEU 13 H 0.21 0.78 0.12 -0.55 8.37 8.93 2ariA14 LEU 13 HA 0.16 0.01 0.45 -0.75 4.35 4.21 2ariA14 LEU 13 HB2 0.14 0.16 0.05 -0.04 1.64 1.95 2ariA14 LEU 13 HB3 0.09 -0.04 0.04 -0.04 1.64 1.68 2ariA14 LEU 13 HG 0.17 -0.04 -0.01 -0.04 1.64 1.72 2ariA14 LEU 13 HD13 0.12 -0.01 0.04 -0.04 0.93 1.04 2ariA14 LEU 13 HD23 0.31 0.04 0.04 -0.04 0.89 1.24 2ariA14 GLY 14 H 0.01 0.31 -0.72 -0.55 8.43 7.48 2ariA14 GLY 14 HA2 -0.01 0.02 0.51 -0.51 4.01 4.02 2ariA14 GLY 14 HA3 -0.02 0.13 0.26 -0.51 4.01 3.87 2ariA14 ALA 15 H -0.19 0.33 -0.11 -0.55 8.40 7.88 2ariA14 ALA 15 HA -0.13 0.03 0.36 -0.75 4.34 3.85 2ariA14 ALA 15 HB3 -0.41 0.05 0.12 -0.04 1.41 1.13 2ariA14 ALA 16 H -0.14 0.26 -0.53 -0.55 8.40 7.45 2ariA14 ALA 16 HA -0.06 0.03 0.40 -0.75 4.34 3.97 2ariA14 ALA 16 HB3 0.00 0.06 0.08 -0.04 1.41 1.52 2ariA14 GLY 17 H -0.03 0.35 -0.08 -0.55 8.43 8.12 2ariA14 GLY 17 HA2 -0.01 0.02 0.46 -0.51 4.01 3.97 2ariA14 GLY 17 HA3 -0.01 0.08 0.31 -0.51 4.01 3.88 2ariA14 SER 18 H -0.04 0.42 -0.18 -0.55 8.46 8.11 2ariA14 SER 18 HA -0.02 0.06 0.39 -0.75 4.49 4.16 2ariA14 SER 18 HB2 -0.03 0.01 0.06 -0.04 3.95 3.95 2ariA14 SER 18 HB3 -0.05 0.07 0.07 -0.04 3.93 3.98 2ariA14 THR 19 H -0.04 0.33 -0.39 -0.55 8.28 7.63 2ariA14 THR 19 HA -0.03 0.11 0.63 -0.75 4.39 4.35 2ariA14 THR 19 HB -0.04 0.04 0.16 -0.04 4.32 4.44 2ariA14 THR 19 HG23 -0.02 -0.03 -0.02 -0.04 1.22 1.11 2ariA14 MET 20 H -0.02 0.50 0.00 -0.55 8.47 8.40 2ariA14 MET 20 HA -0.01 0.06 0.56 -0.75 4.52 4.38 2ariA14 MET 20 HB2 -0.01 0.12 0.17 -0.04 2.15 2.39 2ariA14 MET 20 HB3 -0.00 -0.12 0.15 -0.04 2.03 2.02 2ariA14 MET 20 HG2 -0.01 0.08 0.13 -0.04 2.63 2.79 2ariA14 MET 20 HG3 0.00 -0.04 0.05 -0.04 2.56 2.54 2ariA14 MET 20 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2ariA14 GLY 21 H -0.01 0.28 -0.58 -0.55 8.43 7.57 2ariA14 GLY 21 HA2 -0.01 -0.10 0.52 -0.51 4.01 3.91 2ariA14 GLY 21 HA3 -0.01 0.13 0.27 -0.51 4.01 3.89 2ariA14 ALA 22 H -0.01 0.19 -0.88 -0.55 8.40 7.16 2ariA14 ALA 22 HA -0.01 0.10 0.40 -0.75 4.34 4.08 2ariA14 ALA 22 HB3 -0.01 0.00 0.07 -0.04 1.41 1.44 2ariA14 ALA 23 H -0.00 0.12 -0.23 -0.55 8.40 7.74 2ariA14 ALA 23 HA -0.00 0.12 0.46 -0.75 4.34 4.16 2ariA14 ALA 23 HB3 -0.00 -0.03 0.14 -0.04 1.41 1.48 2ariA14 SER 24 H -0.00 -0.19 0.10 -0.55 8.46 7.83 2ariA14 SER 24 HA -0.00 0.23 0.41 -0.75 4.49 4.37 2ariA14 SER 24 HB2 -0.00 0.15 -0.10 -0.04 3.95 3.95 2ariA14 SER 24 HB3 -0.00 -0.12 -0.18 -0.04 3.93 3.59 2ariA14 MET 25 H -0.00 -0.11 0.11 -0.55 8.47 7.92 2ariA14 MET 25 HA -0.00 -0.03 0.38 -0.75 4.52 4.11 2ariA14 MET 25 HB2 -0.00 0.02 -0.07 -0.04 2.15 2.05 2ariA14 MET 25 HB3 -0.00 0.21 0.11 -0.04 2.03 2.31 2ariA14 MET 25 HG2 -0.00 0.01 0.03 -0.04 2.63 2.63 2ariA14 MET 25 HG3 -0.00 0.01 0.01 -0.04 2.56 2.53 2ariA14 MET 25 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.04 2ariA14 THR 26 H -0.00 -0.34 0.09 -0.55 8.28 7.48 2ariA14 THR 26 HA 0.00 0.15 0.29 -0.75 4.39 4.08 2ariA14 THR 26 HB -0.00 0.28 -0.06 -0.04 4.32 4.50 2ariA14 THR 26 HG23 -0.00 -0.03 -0.45 -0.04 1.22 0.69 2ariA14 LEU 27 H 0.00 -0.27 0.15 -0.55 8.37 7.70 2ariA14 LEU 27 HA 0.00 0.13 0.42 -0.75 4.35 4.15 2ariA14 LEU 27 HB2 0.00 0.01 0.15 -0.04 1.64 1.76 2ariA14 LEU 27 HB3 0.00 -0.05 0.19 -0.04 1.64 1.74 2ariA14 LEU 27 HG 0.00 0.01 -0.21 -0.04 1.64 1.40 2ariA14 LEU 27 HD13 0.00 0.01 0.07 -0.04 0.93 0.97 2ariA14 LEU 27 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 2ariA14 THR 28 H 0.00 0.01 -0.15 -0.55 8.28 7.60 2ariA14 THR 28 HA 0.00 0.05 0.43 -0.75 4.39 4.12 2ariA14 THR 28 HB 0.00 0.07 0.14 -0.04 4.32 4.49 2ariA14 THR 28 HG23 0.00 -0.02 0.04 -0.04 1.22 1.21 2ariA14 VAL 29 H 0.00 0.76 0.27 -0.55 8.24 8.71 2ariA14 VAL 29 HA 0.00 0.07 0.26 -0.75 4.13 3.71 2ariA14 VAL 29 HB 0.00 -0.06 0.11 -0.04 2.12 2.13 2ariA14 VAL 29 HG13 0.00 0.05 0.09 -0.04 0.97 1.07 2ariA14 VAL 29 HG23 0.00 -0.00 -0.00 -0.04 0.95 0.91 2ariA14 GLN 30 H 0.00 -0.14 -0.96 -0.55 8.47 6.82 2ariA14 GLN 30 HA 0.00 -0.04 0.40 -0.75 4.36 3.96 2ariA14 GLN 30 HB2 0.00 0.01 0.01 -0.04 2.15 2.13 2ariA14 GLN 30 HB3 0.00 0.02 -0.01 -0.04 2.02 1.99 2ariA14 GLN 30 HG2 0.00 -0.08 -0.01 -0.04 2.40 2.26 2ariA14 GLN 30 HG3 0.00 -0.01 -0.00 -0.04 2.39 2.34 2ariA14 GLN 30 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 2ariA14 GLN 30 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2ariA14 ALA 31 H 0.00 0.01 0.09 -0.55 8.40 7.96 2ariA14 ALA 31 HA 0.00 0.16 0.22 -0.75 4.34 3.97 2ariA14 ALA 31 HB3 0.00 0.00 0.09 -0.04 1.41 1.46