============================================================================= 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 4.388 -8.567 -6.521 -99.200 -91.000 PHE 11 1.000 8.391 -3.915 -0.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ariA2 ALA 2 H 0.02 0.09 0.13 -0.55 8.40 8.10 2ariA2 ALA 2 HA 0.01 -0.01 0.13 -0.75 4.34 3.72 2ariA2 ALA 2 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 2ariA2 VAL 3 H 0.01 0.16 0.03 -0.55 8.24 7.90 2ariA2 VAL 3 HA 0.01 0.04 0.41 -0.75 4.13 3.83 2ariA2 VAL 3 HB 0.02 0.07 0.17 -0.04 2.12 2.34 2ariA2 VAL 3 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.90 2ariA2 VAL 3 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 2ariA2 GLY 4 H 0.02 1.02 0.32 -0.55 8.43 9.24 2ariA2 GLY 4 HA2 0.01 0.10 0.24 -0.51 4.01 3.85 2ariA2 GLY 4 HA3 0.01 0.02 0.49 -0.51 4.01 4.02 2ariA2 ILE 5 H 0.01 0.22 0.17 -0.55 8.25 8.11 2ariA2 ILE 5 HA 0.03 0.13 0.49 -0.75 4.18 4.07 2ariA2 ILE 5 HB 0.01 0.07 0.14 -0.04 1.89 2.07 2ariA2 ILE 5 HG12 0.00 0.07 0.02 -0.04 1.49 1.53 2ariA2 ILE 5 HG13 0.01 -0.02 -0.16 -0.04 1.21 1.00 2ariA2 ILE 5 HG23 -0.00 0.02 0.08 -0.04 0.93 0.99 2ariA2 ILE 5 HD13 0.03 -0.01 0.10 -0.04 0.88 0.96 2ariA2 GLY 6 H 0.02 0.12 -0.14 -0.55 8.43 7.88 2ariA2 GLY 6 HA2 0.05 0.06 0.37 -0.51 4.01 3.97 2ariA2 GLY 6 HA3 0.04 0.09 0.26 -0.51 4.01 3.89 2ariA2 ALA 7 H 0.04 0.22 -0.63 -0.55 8.40 7.49 2ariA2 ALA 7 HA 0.05 0.02 0.37 -0.75 4.34 4.03 2ariA2 ALA 7 HB3 0.03 0.07 0.15 -0.04 1.41 1.62 2ariA2 LEU 8 H 0.07 0.46 -0.15 -0.55 8.37 8.20 2ariA2 LEU 8 HA 0.07 0.08 0.55 -0.75 4.35 4.30 2ariA2 LEU 8 HB2 0.10 0.02 0.13 -0.04 1.64 1.85 2ariA2 LEU 8 HB3 0.07 -0.00 0.08 -0.04 1.64 1.74 2ariA2 LEU 8 HG 0.05 0.04 0.19 -0.04 1.64 1.88 2ariA2 LEU 8 HD13 0.03 -0.00 0.03 -0.04 0.93 0.95 2ariA2 LEU 8 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 2ariA2 PHE 9 H 0.22 0.28 -0.04 -0.55 8.34 8.25 2ariA2 PHE 9 HA 0.06 0.04 0.45 -0.75 4.62 4.42 2ariA2 PHE 9 HB2 0.02 -0.00 0.13 -0.04 3.15 3.26 2ariA2 PHE 9 HB3 0.03 0.05 0.06 -0.04 3.06 3.16 2ariA2 PHE 9 HD2 0.02 0.00 -0.02 -0.04 7.28 7.24 2ariA2 PHE 9 HE2 0.02 0.02 0.00 -0.04 7.38 7.37 2ariA2 PHE 9 HZ 0.03 0.02 0.00 -0.04 7.32 7.33 2ariA2 LEU 10 H 0.16 0.44 -0.15 -0.55 8.37 8.28 2ariA2 LEU 10 HA 0.04 0.00 0.35 -0.75 4.35 3.98 2ariA2 LEU 10 HB2 0.05 0.07 0.09 -0.04 1.64 1.81 2ariA2 LEU 10 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.62 2ariA2 LEU 10 HG 0.12 0.09 0.12 -0.04 1.64 1.93 2ariA2 LEU 10 HD13 0.05 -0.03 -0.09 -0.04 0.93 0.82 2ariA2 LEU 10 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 2ariA2 GLY 11 H 0.05 0.42 -0.28 -0.55 8.43 8.08 2ariA2 GLY 11 HA2 0.01 0.00 0.38 -0.51 4.01 3.89 2ariA2 GLY 11 HA3 0.04 0.05 0.34 -0.51 4.01 3.93 2ariA2 PHE 12 H 0.10 0.45 -0.14 -0.55 8.34 8.19 2ariA2 PHE 12 HA -0.07 0.11 0.68 -0.75 4.62 4.59 2ariA2 PHE 12 HB2 -0.07 0.01 0.10 -0.04 3.15 3.15 2ariA2 PHE 12 HB3 -0.17 0.04 0.12 -0.04 3.06 3.01 2ariA2 PHE 12 HD2 -0.11 0.02 -0.12 -0.04 7.28 7.03 2ariA2 PHE 12 HE2 -0.05 0.01 -0.01 -0.04 7.38 7.29 2ariA2 PHE 12 HZ -0.03 0.01 -0.01 -0.04 7.32 7.25 2ariA2 LEU 13 H -0.10 0.69 0.08 -0.55 8.37 8.50 2ariA2 LEU 13 HA -0.13 -0.01 0.47 -0.75 4.35 3.93 2ariA2 LEU 13 HB2 -0.18 0.20 0.11 -0.04 1.64 1.73 2ariA2 LEU 13 HB3 -0.11 -0.04 0.06 -0.04 1.64 1.51 2ariA2 LEU 13 HG -0.68 -0.03 0.01 -0.04 1.64 0.89 2ariA2 LEU 13 HD13 -0.11 -0.01 0.05 -0.04 0.93 0.83 2ariA2 LEU 13 HD23 -0.97 0.04 0.05 -0.04 0.89 -0.03 2ariA2 GLY 14 H -0.12 0.32 -0.82 -0.55 8.43 7.25 2ariA2 GLY 14 HA2 -0.08 0.03 0.52 -0.51 4.01 3.97 2ariA2 GLY 14 HA3 -0.08 0.12 0.27 -0.51 4.01 3.81 2ariA2 ALA 15 H -0.32 0.50 -0.42 -0.55 8.40 7.61 2ariA2 ALA 15 HA -0.20 0.12 0.64 -0.75 4.34 4.15 2ariA2 ALA 15 HB3 -0.59 0.03 0.11 -0.04 1.41 0.92 2ariA2 ALA 16 H -0.27 0.22 -0.04 -0.55 8.40 7.76 2ariA2 ALA 16 HA -0.10 0.06 0.42 -0.75 4.34 3.96 2ariA2 ALA 16 HB3 -0.07 0.04 0.11 -0.04 1.41 1.46 2ariA2 GLY 17 H -0.08 0.29 -0.17 -0.55 8.43 7.92 2ariA2 GLY 17 HA2 -0.03 0.08 0.37 -0.51 4.01 3.92 2ariA2 GLY 17 HA3 -0.04 0.07 0.22 -0.51 4.01 3.75 2ariA2 SER 18 H -0.08 0.17 -0.45 -0.55 8.46 7.56 2ariA2 SER 18 HA -0.04 0.06 0.37 -0.75 4.49 4.12 2ariA2 SER 18 HB2 -0.05 -0.06 0.08 -0.04 3.95 3.88 2ariA2 SER 18 HB3 -0.06 0.10 0.14 -0.04 3.93 4.06 2ariA2 THR 19 H -0.07 0.30 -0.44 -0.55 8.28 7.52 2ariA2 THR 19 HA -0.04 0.09 0.65 -0.75 4.39 4.33 2ariA2 THR 19 HB -0.06 0.04 0.13 -0.04 4.32 4.40 2ariA2 THR 19 HG23 -0.03 -0.03 -0.02 -0.04 1.22 1.10 2ariA2 MET 20 H -0.04 0.50 -0.08 -0.55 8.47 8.31 2ariA2 MET 20 HA -0.02 -0.01 0.46 -0.75 4.52 4.20 2ariA2 MET 20 HB2 -0.02 0.12 0.10 -0.04 2.15 2.31 2ariA2 MET 20 HB3 -0.01 -0.05 0.14 -0.04 2.03 2.07 2ariA2 MET 20 HG2 -0.01 -0.06 0.03 -0.04 2.63 2.54 2ariA2 MET 20 HG3 -0.03 0.07 0.11 -0.04 2.56 2.67 2ariA2 MET 20 HE3 -0.00 -0.02 0.00 -0.04 2.10 2.05 2ariA2 GLY 21 H -0.02 0.18 -1.34 -0.55 8.43 6.70 2ariA2 GLY 21 HA2 -0.02 0.14 0.24 -0.51 4.01 3.86 2ariA2 GLY 21 HA3 -0.02 0.04 0.13 -0.51 4.01 3.65 2ariA2 ALA 22 H -0.01 0.17 -0.55 -0.55 8.40 7.46 2ariA2 ALA 22 HA -0.01 0.03 0.39 -0.75 4.34 4.00 2ariA2 ALA 22 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.40 2ariA2 ALA 23 H -0.01 0.12 -0.15 -0.55 8.40 7.81 2ariA2 ALA 23 HA -0.00 0.03 0.40 -0.75 4.34 4.01 2ariA2 ALA 23 HB3 -0.00 0.01 0.14 -0.04 1.41 1.51 2ariA2 SER 24 H -0.01 0.50 -1.36 -0.55 8.46 7.04 2ariA2 SER 24 HA -0.00 0.01 0.46 -0.75 4.49 4.20 2ariA2 SER 24 HB2 -0.01 0.05 -0.26 -0.04 3.95 3.69 2ariA2 SER 24 HB3 -0.01 0.06 -0.07 -0.04 3.93 3.86 2ariA2 MET 25 H -0.00 0.05 0.03 -0.55 8.47 8.00 2ariA2 MET 25 HA -0.00 -0.13 0.44 -0.75 4.52 4.07 2ariA2 MET 25 HB2 -0.00 0.18 0.12 -0.04 2.15 2.41 2ariA2 MET 25 HB3 -0.00 0.01 0.09 -0.04 2.03 2.09 2ariA2 MET 25 HG2 -0.00 -0.04 0.02 -0.04 2.63 2.57 2ariA2 MET 25 HG3 -0.00 -0.09 -0.29 -0.04 2.56 2.14 2ariA2 MET 25 HE3 -0.00 -0.01 -0.03 -0.04 2.10 2.01 2ariA2 THR 26 H -0.01 -0.05 0.09 -0.55 8.28 7.77 2ariA2 THR 26 HA -0.01 0.19 0.28 -0.75 4.39 4.09 2ariA2 THR 26 HB -0.01 -0.21 0.12 -0.04 4.32 4.18 2ariA2 THR 26 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 2ariA2 LEU 27 H -0.01 0.01 0.12 -0.55 8.37 7.95 2ariA2 LEU 27 HA -0.01 0.18 0.50 -0.75 4.35 4.27 2ariA2 LEU 27 HB2 -0.01 -0.25 0.21 -0.04 1.64 1.55 2ariA2 LEU 27 HB3 -0.01 0.05 0.07 -0.04 1.64 1.72 2ariA2 LEU 27 HG -0.01 -0.06 0.15 -0.04 1.64 1.68 2ariA2 LEU 27 HD13 -0.01 0.00 0.04 -0.04 0.93 0.92 2ariA2 LEU 27 HD23 -0.01 0.04 -0.01 -0.04 0.89 0.87 2ariA2 THR 28 H -0.01 -0.18 0.13 -0.55 8.28 7.67 2ariA2 THR 28 HA -0.00 0.13 0.30 -0.75 4.39 4.07 2ariA2 THR 28 HB -0.00 0.22 0.03 -0.04 4.32 4.52 2ariA2 THR 28 HG23 -0.00 -0.04 -0.25 -0.04 1.22 0.89 2ariA2 VAL 29 H -0.01 -0.21 0.11 -0.55 8.24 7.58 2ariA2 VAL 29 HA -0.00 0.06 0.36 -0.75 4.13 3.80 2ariA2 VAL 29 HB -0.00 -0.00 0.16 -0.04 2.12 2.23 2ariA2 VAL 29 HG13 -0.01 -0.02 0.09 -0.04 0.97 0.99 2ariA2 VAL 29 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.84 2ariA2 GLN 30 H -0.00 0.04 0.14 -0.55 8.47 8.10 2ariA2 GLN 30 HA -0.00 0.03 0.41 -0.75 4.36 4.04 2ariA2 GLN 30 HB2 -0.00 -0.03 0.12 -0.04 2.15 2.20 2ariA2 GLN 30 HB3 -0.00 0.07 0.03 -0.04 2.02 2.08 2ariA2 GLN 30 HG2 -0.00 -0.08 0.14 -0.04 2.40 2.41 2ariA2 GLN 30 HG3 -0.00 0.01 0.06 -0.04 2.39 2.41 2ariA2 GLN 30 HE21 -0.00 0.01 0.02 -0.04 6.97 6.95 2ariA2 GLN 30 HE22 -0.00 0.00 0.02 -0.04 7.69 7.66 2ariA2 ALA 31 H -0.00 0.07 0.09 -0.55 8.40 8.01 2ariA2 ALA 31 HA -0.00 0.11 0.18 -0.75 4.34 3.88 2ariA2 ALA 31 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45