============================================================================= 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 5.825 -11.689 -6.089 -99.200 -91.000 PHE 11 1.000 8.375 -3.826 -0.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ariA1 ALA 2 H 0.01 0.11 0.05 -0.55 8.40 8.02 2ariA1 ALA 2 HA 0.01 -0.11 0.22 -0.75 4.34 3.71 2ariA1 ALA 2 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 2ariA1 VAL 3 H 0.02 0.10 0.09 -0.55 8.24 7.89 2ariA1 VAL 3 HA 0.03 -0.07 0.31 -0.75 4.13 3.65 2ariA1 VAL 3 HB 0.02 0.24 0.12 -0.04 2.12 2.45 2ariA1 VAL 3 HG13 0.02 -0.00 0.03 -0.04 0.97 0.99 2ariA1 VAL 3 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 2ariA1 GLY 4 H 0.03 -0.01 -0.14 -0.55 8.43 7.76 2ariA1 GLY 4 HA2 0.02 0.28 0.62 -0.51 4.01 4.43 2ariA1 GLY 4 HA3 0.03 0.03 0.30 -0.51 4.01 3.86 2ariA1 ILE 5 H 0.05 0.15 0.13 -0.55 8.25 8.04 2ariA1 ILE 5 HA 0.05 0.16 0.48 -0.75 4.18 4.11 2ariA1 ILE 5 HB 0.13 0.00 0.07 -0.04 1.89 2.04 2ariA1 ILE 5 HG12 0.03 0.07 0.04 -0.04 1.49 1.59 2ariA1 ILE 5 HG13 0.05 -0.07 0.13 -0.04 1.21 1.27 2ariA1 ILE 5 HG23 0.09 0.01 0.05 -0.04 0.93 1.04 2ariA1 ILE 5 HD13 0.05 0.03 0.03 -0.04 0.88 0.95 2ariA1 GLY 6 H 0.09 0.01 -0.38 -0.55 8.43 7.60 2ariA1 GLY 6 HA2 0.22 0.05 0.31 -0.51 4.01 4.07 2ariA1 GLY 6 HA3 0.09 0.06 0.19 -0.51 4.01 3.84 2ariA1 ALA 7 H 0.07 0.32 -0.88 -0.55 8.40 7.36 2ariA1 ALA 7 HA 0.05 0.03 0.34 -0.75 4.34 4.01 2ariA1 ALA 7 HB3 0.03 0.05 0.07 -0.04 1.41 1.51 2ariA1 LEU 8 H 0.05 0.60 -0.14 -0.55 8.37 8.33 2ariA1 LEU 8 HA -0.03 0.09 0.54 -0.75 4.35 4.20 2ariA1 LEU 8 HB2 -0.27 -0.00 0.13 -0.04 1.64 1.46 2ariA1 LEU 8 HB3 -0.18 -0.00 0.07 -0.04 1.64 1.49 2ariA1 LEU 8 HG -0.02 0.04 0.18 -0.04 1.64 1.80 2ariA1 LEU 8 HD13 -0.07 -0.00 0.04 -0.04 0.93 0.85 2ariA1 LEU 8 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.74 2ariA1 PHE 9 H 0.16 0.24 -0.06 -0.55 8.34 8.13 2ariA1 PHE 9 HA 0.06 0.05 0.45 -0.75 4.62 4.43 2ariA1 PHE 9 HB2 0.03 0.05 0.12 -0.04 3.15 3.30 2ariA1 PHE 9 HB3 0.04 0.01 0.02 -0.04 3.06 3.09 2ariA1 PHE 9 HD2 0.02 0.01 0.00 -0.04 7.28 7.27 2ariA1 PHE 9 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 2ariA1 PHE 9 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 2ariA1 LEU 10 H 0.18 0.49 -0.15 -0.55 8.37 8.34 2ariA1 LEU 10 HA 0.10 -0.01 0.33 -0.75 4.35 4.01 2ariA1 LEU 10 HB2 0.09 0.11 0.11 -0.04 1.64 1.91 2ariA1 LEU 10 HB3 0.06 0.08 0.02 -0.04 1.64 1.76 2ariA1 LEU 10 HG 0.05 -0.04 0.01 -0.04 1.64 1.62 2ariA1 LEU 10 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 2ariA1 LEU 10 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.79 2ariA1 GLY 11 H 0.07 0.41 -0.33 -0.55 8.43 8.03 2ariA1 GLY 11 HA2 0.03 0.01 0.36 -0.51 4.01 3.90 2ariA1 GLY 11 HA3 0.04 0.06 0.33 -0.51 4.01 3.93 2ariA1 PHE 12 H 0.16 0.41 -0.15 -0.55 8.34 8.21 2ariA1 PHE 12 HA -0.00 0.12 0.68 -0.75 4.62 4.66 2ariA1 PHE 12 HB2 -0.04 0.02 0.09 -0.04 3.15 3.18 2ariA1 PHE 12 HB3 -0.01 0.03 0.12 -0.04 3.06 3.15 2ariA1 PHE 12 HD2 0.00 0.02 -0.14 -0.04 7.28 7.12 2ariA1 PHE 12 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 2ariA1 PHE 12 HZ 0.00 0.02 -0.01 -0.04 7.32 7.29 2ariA1 LEU 13 H 0.20 0.76 0.11 -0.55 8.37 8.89 2ariA1 LEU 13 HA 0.14 -0.01 0.47 -0.75 4.35 4.19 2ariA1 LEU 13 HB2 0.14 0.19 0.08 -0.04 1.64 2.01 2ariA1 LEU 13 HB3 0.08 -0.04 0.05 -0.04 1.64 1.69 2ariA1 LEU 13 HG 0.17 -0.04 -0.00 -0.04 1.64 1.73 2ariA1 LEU 13 HD13 0.12 -0.01 0.05 -0.04 0.93 1.05 2ariA1 LEU 13 HD23 0.32 0.04 0.05 -0.04 0.89 1.26 2ariA1 GLY 14 H -0.01 0.34 -0.80 -0.55 8.43 7.41 2ariA1 GLY 14 HA2 -0.03 0.02 0.53 -0.51 4.01 4.03 2ariA1 GLY 14 HA3 -0.03 0.13 0.28 -0.51 4.01 3.87 2ariA1 ALA 15 H -0.24 0.53 -0.41 -0.55 8.40 7.73 2ariA1 ALA 15 HA -0.17 0.12 0.65 -0.75 4.34 4.19 2ariA1 ALA 15 HB3 -0.56 0.02 0.12 -0.04 1.41 0.95 2ariA1 ALA 16 H -0.20 0.23 -0.04 -0.55 8.40 7.86 2ariA1 ALA 16 HA -0.06 0.06 0.43 -0.75 4.34 4.01 2ariA1 ALA 16 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 2ariA1 GLY 17 H -0.04 0.29 -0.16 -0.55 8.43 7.98 2ariA1 GLY 17 HA2 -0.01 0.07 0.41 -0.51 4.01 3.97 2ariA1 GLY 17 HA3 -0.02 0.09 0.25 -0.51 4.01 3.82 2ariA1 SER 18 H -0.05 0.21 -0.41 -0.55 8.46 7.66 2ariA1 SER 18 HA -0.03 0.06 0.40 -0.75 4.49 4.17 2ariA1 SER 18 HB2 -0.06 0.10 0.12 -0.04 3.95 4.06 2ariA1 SER 18 HB3 -0.04 -0.04 0.08 -0.04 3.93 3.90 2ariA1 THR 19 H -0.05 0.31 -0.41 -0.55 8.28 7.58 2ariA1 THR 19 HA -0.03 0.10 0.65 -0.75 4.39 4.36 2ariA1 THR 19 HB -0.04 0.04 0.14 -0.04 4.32 4.43 2ariA1 THR 19 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.12 2ariA1 MET 20 H -0.02 0.47 -0.02 -0.55 8.47 8.35 2ariA1 MET 20 HA -0.01 0.04 0.50 -0.75 4.52 4.30 2ariA1 MET 20 HB2 -0.00 0.02 0.14 -0.04 2.15 2.26 2ariA1 MET 20 HB3 -0.01 0.07 0.09 -0.04 2.03 2.14 2ariA1 MET 20 HG2 -0.00 0.01 0.00 -0.04 2.63 2.60 2ariA1 MET 20 HG3 0.00 -0.03 0.09 -0.04 2.56 2.58 2ariA1 MET 20 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 2ariA1 GLY 21 H -0.01 0.19 -0.58 -0.55 8.43 7.47 2ariA1 GLY 21 HA2 -0.01 0.08 0.47 -0.51 4.01 4.04 2ariA1 GLY 21 HA3 -0.01 0.08 0.24 -0.51 4.01 3.81 2ariA1 ALA 22 H -0.01 0.23 -0.39 -0.55 8.40 7.69 2ariA1 ALA 22 HA -0.01 0.11 0.40 -0.75 4.34 4.10 2ariA1 ALA 22 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 2ariA1 ALA 23 H -0.01 0.22 -0.40 -0.55 8.40 7.67 2ariA1 ALA 23 HA -0.00 0.02 0.41 -0.75 4.34 4.01 2ariA1 ALA 23 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 2ariA1 SER 24 H -0.00 0.25 -1.22 -0.55 8.46 6.93 2ariA1 SER 24 HA -0.00 -0.01 0.45 -0.75 4.49 4.17 2ariA1 SER 24 HB2 -0.00 -0.00 0.20 -0.04 3.95 4.10 2ariA1 SER 24 HB3 -0.00 -0.06 0.09 -0.04 3.93 3.91 2ariA1 MET 25 H -0.00 0.37 -0.85 -0.55 8.47 7.44 2ariA1 MET 25 HA -0.00 -0.07 0.35 -0.75 4.52 4.05 2ariA1 MET 25 HB2 -0.00 0.27 -0.10 -0.04 2.15 2.27 2ariA1 MET 25 HB3 -0.00 -0.19 0.13 -0.04 2.03 1.93 2ariA1 MET 25 HG2 -0.00 -0.05 -0.02 -0.04 2.63 2.52 2ariA1 MET 25 HG3 -0.00 -0.01 0.06 -0.04 2.56 2.56 2ariA1 MET 25 HE3 -0.00 -0.02 0.03 -0.04 2.10 2.06 2ariA1 THR 26 H -0.00 0.12 0.03 -0.55 8.28 7.88 2ariA1 THR 26 HA -0.00 0.19 0.31 -0.75 4.39 4.13 2ariA1 THR 26 HB -0.00 0.00 0.14 -0.04 4.32 4.42 2ariA1 THR 26 HG23 -0.00 0.03 0.06 -0.04 1.22 1.26 2ariA1 LEU 27 H -0.00 -0.09 -1.05 -0.55 8.37 6.67 2ariA1 LEU 27 HA -0.00 0.03 0.37 -0.75 4.35 4.00 2ariA1 LEU 27 HB2 -0.00 -0.04 0.15 -0.04 1.64 1.71 2ariA1 LEU 27 HB3 -0.00 0.01 0.06 -0.04 1.64 1.66 2ariA1 LEU 27 HG -0.00 0.03 0.02 -0.04 1.64 1.64 2ariA1 LEU 27 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2ariA1 LEU 27 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 2ariA1 THR 28 H -0.00 -0.16 0.13 -0.55 8.28 7.70 2ariA1 THR 28 HA -0.00 0.16 0.44 -0.75 4.39 4.23 2ariA1 THR 28 HB -0.00 -0.10 -0.09 -0.04 4.32 4.09 2ariA1 THR 28 HG23 -0.00 -0.02 0.01 -0.04 1.22 1.17 2ariA1 VAL 29 H -0.00 -0.23 0.18 -0.55 8.24 7.64 2ariA1 VAL 29 HA -0.00 -0.03 0.41 -0.75 4.13 3.76 2ariA1 VAL 29 HB -0.00 -0.03 -0.02 -0.04 2.12 2.03 2ariA1 VAL 29 HG13 -0.00 -0.02 0.06 -0.04 0.97 0.96 2ariA1 VAL 29 HG23 -0.00 0.02 0.00 -0.04 0.95 0.93 2ariA1 GLN 30 H -0.00 -0.01 0.13 -0.55 8.47 8.05 2ariA1 GLN 30 HA -0.00 0.14 0.43 -0.75 4.36 4.18 2ariA1 GLN 30 HB2 -0.00 -0.09 0.24 -0.04 2.15 2.26 2ariA1 GLN 30 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 2ariA1 GLN 30 HG2 -0.00 0.06 0.06 -0.04 2.40 2.47 2ariA1 GLN 30 HG3 -0.00 -0.03 0.12 -0.04 2.39 2.45 2ariA1 GLN 30 HE21 -0.00 0.02 0.03 -0.04 6.97 6.98 2ariA1 GLN 30 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 2ariA1 ALA 31 H -0.00 0.17 0.02 -0.55 8.40 8.05 2ariA1 ALA 31 HA -0.00 0.18 0.22 -0.75 4.34 3.98 2ariA1 ALA 31 HB3 -0.00 0.07 -0.05 -0.04 1.41 1.39