============================================================================= 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 4.576 -8.235 -6.178 -99.200 -91.000 PHE 11 1.000 8.722 -7.936 1.284 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ariA28 ALA 2 H 0.00 0.01 0.07 -0.55 8.40 7.94 2ariA28 ALA 2 HA 0.01 -0.08 0.12 -0.75 4.34 3.63 2ariA28 ALA 2 HB3 0.00 -0.03 0.03 -0.04 1.41 1.37 2ariA28 VAL 3 H 0.01 0.05 0.04 -0.55 8.24 7.79 2ariA28 VAL 3 HA 0.01 -0.12 0.43 -0.75 4.13 3.69 2ariA28 VAL 3 HB 0.01 0.25 0.14 -0.04 2.12 2.48 2ariA28 VAL 3 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 2ariA28 VAL 3 HG23 0.00 -0.01 -0.14 -0.04 0.95 0.76 2ariA28 GLY 4 H 0.01 0.00 0.11 -0.55 8.43 8.01 2ariA28 GLY 4 HA2 0.01 0.07 0.36 -0.51 4.01 3.94 2ariA28 GLY 4 HA3 0.01 0.21 0.42 -0.51 4.01 4.14 2ariA28 ILE 5 H 0.02 0.17 0.20 -0.55 8.25 8.09 2ariA28 ILE 5 HA 0.04 0.15 0.51 -0.75 4.18 4.14 2ariA28 ILE 5 HB 0.04 0.06 0.10 -0.04 1.89 2.05 2ariA28 ILE 5 HG12 0.01 -0.06 0.17 -0.04 1.49 1.57 2ariA28 ILE 5 HG13 0.02 0.02 0.01 -0.04 1.21 1.21 2ariA28 ILE 5 HG23 0.02 0.01 0.09 -0.04 0.93 1.01 2ariA28 ILE 5 HD13 0.00 0.04 0.02 -0.04 0.88 0.90 2ariA28 GLY 6 H 0.03 0.09 -0.20 -0.55 8.43 7.80 2ariA28 GLY 6 HA2 0.08 0.06 0.35 -0.51 4.01 3.99 2ariA28 GLY 6 HA3 0.05 0.12 0.26 -0.51 4.01 3.92 2ariA28 ALA 7 H 0.04 0.25 -0.68 -0.55 8.40 7.46 2ariA28 ALA 7 HA 0.01 0.04 0.35 -0.75 4.34 4.00 2ariA28 ALA 7 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 2ariA28 LEU 8 H 0.07 0.49 -0.19 -0.55 8.37 8.20 2ariA28 LEU 8 HA 0.03 0.09 0.55 -0.75 4.35 4.26 2ariA28 LEU 8 HB2 0.16 0.02 0.17 -0.04 1.64 1.95 2ariA28 LEU 8 HB3 0.21 0.00 0.08 -0.04 1.64 1.88 2ariA28 LEU 8 HG 0.07 0.00 0.18 -0.04 1.64 1.85 2ariA28 LEU 8 HD13 0.08 -0.01 0.05 -0.04 0.93 1.01 2ariA28 LEU 8 HD23 0.05 0.00 -0.06 -0.04 0.89 0.84 2ariA28 PHE 9 H 0.24 0.28 -0.01 -0.55 8.34 8.30 2ariA28 PHE 9 HA 0.16 0.06 0.46 -0.75 4.62 4.54 2ariA28 PHE 9 HB2 0.05 -0.01 0.12 -0.04 3.15 3.26 2ariA28 PHE 9 HB3 0.04 0.05 0.08 -0.04 3.06 3.19 2ariA28 PHE 9 HD2 0.05 0.01 -0.03 -0.04 7.28 7.26 2ariA28 PHE 9 HE2 0.02 0.02 -0.01 -0.04 7.38 7.38 2ariA28 PHE 9 HZ 0.02 0.03 -0.00 -0.04 7.32 7.33 2ariA28 LEU 10 H 0.14 0.58 -0.11 -0.55 8.37 8.43 2ariA28 LEU 10 HA 0.00 -0.01 0.33 -0.75 4.35 3.92 2ariA28 LEU 10 HB2 0.05 -0.01 0.08 -0.04 1.64 1.73 2ariA28 LEU 10 HB3 0.01 0.06 0.11 -0.04 1.64 1.77 2ariA28 LEU 10 HG -0.04 0.03 -0.27 -0.04 1.64 1.33 2ariA28 LEU 10 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.87 2ariA28 LEU 10 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 2ariA28 GLY 11 H -0.08 0.40 -0.35 -0.55 8.43 7.85 2ariA28 GLY 11 HA2 -0.20 -0.00 0.38 -0.51 4.01 3.68 2ariA28 GLY 11 HA3 -0.39 0.07 0.34 -0.51 4.01 3.52 2ariA28 PHE 12 H -0.19 0.40 -0.18 -0.55 8.34 7.83 2ariA28 PHE 12 HA -0.09 0.09 0.70 -0.75 4.62 4.57 2ariA28 PHE 12 HB2 -0.22 0.05 0.14 -0.04 3.15 3.07 2ariA28 PHE 12 HB3 -0.13 -0.03 0.06 -0.04 3.06 2.91 2ariA28 PHE 12 HD2 -0.04 0.07 0.04 -0.04 7.28 7.31 2ariA28 PHE 12 HE2 -0.01 -0.02 0.00 -0.04 7.38 7.31 2ariA28 PHE 12 HZ -0.01 -0.01 -0.00 -0.04 7.32 7.26 2ariA28 LEU 13 H -0.23 0.81 0.12 -0.55 8.37 8.52 2ariA28 LEU 13 HA -0.21 0.01 0.45 -0.75 4.35 3.85 2ariA28 LEU 13 HB2 -0.73 0.12 0.08 -0.04 1.64 1.07 2ariA28 LEU 13 HB3 -0.14 0.00 -0.03 -0.04 1.64 1.44 2ariA28 LEU 13 HG 0.04 -0.02 -0.00 -0.04 1.64 1.62 2ariA28 LEU 13 HD13 -0.02 -0.01 0.08 -0.04 0.93 0.93 2ariA28 LEU 13 HD23 -0.39 -0.00 0.02 -0.04 0.89 0.48 2ariA28 GLY 14 H -0.10 0.40 -0.57 -0.55 8.43 7.62 2ariA28 GLY 14 HA2 -0.04 0.02 0.48 -0.51 4.01 3.96 2ariA28 GLY 14 HA3 -0.05 0.12 0.27 -0.51 4.01 3.84 2ariA28 ALA 15 H -0.04 0.31 -0.17 -0.55 8.40 7.95 2ariA28 ALA 15 HA -0.02 0.02 0.36 -0.75 4.34 3.95 2ariA28 ALA 15 HB3 0.01 0.06 0.12 -0.04 1.41 1.56 2ariA28 ALA 16 H -0.03 0.27 -0.53 -0.55 8.40 7.56 2ariA28 ALA 16 HA -0.01 0.03 0.41 -0.75 4.34 4.01 2ariA28 ALA 16 HB3 -0.02 0.06 0.09 -0.04 1.41 1.50 2ariA28 GLY 17 H -0.02 0.35 -0.06 -0.55 8.43 8.15 2ariA28 GLY 17 HA2 -0.00 0.04 0.44 -0.51 4.01 3.98 2ariA28 GLY 17 HA3 -0.01 0.07 0.31 -0.51 4.01 3.87 2ariA28 SER 18 H -0.01 0.43 -0.17 -0.55 8.46 8.16 2ariA28 SER 18 HA -0.01 0.06 0.41 -0.75 4.49 4.20 2ariA28 SER 18 HB2 -0.01 0.07 0.07 -0.04 3.95 4.03 2ariA28 SER 18 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.90 2ariA28 THR 19 H -0.01 0.33 -0.39 -0.55 8.28 7.67 2ariA28 THR 19 HA -0.00 0.09 0.66 -0.75 4.39 4.38 2ariA28 THR 19 HB -0.00 0.05 0.17 -0.04 4.32 4.50 2ariA28 THR 19 HG23 0.00 -0.03 -0.02 -0.04 1.22 1.13 2ariA28 MET 20 H -0.00 0.52 0.01 -0.55 8.47 8.45 2ariA28 MET 20 HA -0.00 0.02 0.54 -0.75 4.52 4.32 2ariA28 MET 20 HB2 -0.00 0.10 0.13 -0.04 2.15 2.34 2ariA28 MET 20 HB3 0.00 -0.06 0.08 -0.04 2.03 2.01 2ariA28 MET 20 HG2 0.00 -0.06 0.04 -0.04 2.63 2.57 2ariA28 MET 20 HG3 -0.00 0.09 0.13 -0.04 2.56 2.73 2ariA28 MET 20 HE3 0.00 -0.02 0.01 -0.04 2.10 2.05 2ariA28 GLY 21 H -0.00 0.23 -0.56 -0.55 8.43 7.55 2ariA28 GLY 21 HA2 -0.00 0.02 0.35 -0.51 4.01 3.87 2ariA28 GLY 21 HA3 -0.00 0.07 0.24 -0.51 4.01 3.82 2ariA28 ALA 22 H -0.00 0.21 -0.73 -0.55 8.40 7.34 2ariA28 ALA 22 HA -0.00 0.12 0.46 -0.75 4.34 4.16 2ariA28 ALA 22 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 2ariA28 ALA 23 H 0.00 0.17 0.00 -0.55 8.40 8.02 2ariA28 ALA 23 HA 0.00 0.05 0.47 -0.75 4.34 4.11 2ariA28 ALA 23 HB3 0.00 0.00 0.12 -0.04 1.41 1.50 2ariA28 SER 24 H 0.00 0.16 -1.11 -0.55 8.46 6.96 2ariA28 SER 24 HA 0.00 0.00 0.44 -0.75 4.49 4.19 2ariA28 SER 24 HB2 0.00 0.09 0.02 -0.04 3.95 4.02 2ariA28 SER 24 HB3 0.00 0.20 0.06 -0.04 3.93 4.15 2ariA28 MET 25 H 0.00 0.23 -1.01 -0.55 8.47 7.15 2ariA28 MET 25 HA 0.00 0.02 0.28 -0.75 4.52 4.06 2ariA28 MET 25 HB2 0.00 0.10 0.03 -0.04 2.15 2.25 2ariA28 MET 25 HB3 0.00 -0.12 0.21 -0.04 2.03 2.08 2ariA28 MET 25 HG2 0.00 0.03 0.04 -0.04 2.63 2.66 2ariA28 MET 25 HG3 0.00 0.05 -0.20 -0.04 2.56 2.37 2ariA28 MET 25 HE3 0.00 0.01 0.01 -0.04 2.10 2.07 2ariA28 THR 26 H 0.00 -0.17 0.28 -0.55 8.28 7.84 2ariA28 THR 26 HA -0.00 0.17 0.47 -0.75 4.39 4.28 2ariA28 THR 26 HB -0.00 0.23 0.01 -0.04 4.32 4.52 2ariA28 THR 26 HG23 -0.00 -0.03 -0.20 -0.04 1.22 0.94 2ariA28 LEU 27 H 0.00 -0.04 0.24 -0.55 8.37 8.02 2ariA28 LEU 27 HA 0.00 0.10 0.44 -0.75 4.35 4.14 2ariA28 LEU 27 HB2 0.00 0.03 0.03 -0.04 1.64 1.66 2ariA28 LEU 27 HB3 0.00 0.02 0.12 -0.04 1.64 1.74 2ariA28 LEU 27 HG 0.00 -0.13 0.17 -0.04 1.64 1.64 2ariA28 LEU 27 HD13 0.00 0.01 0.03 -0.04 0.93 0.94 2ariA28 LEU 27 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 2ariA28 THR 28 H 0.00 0.01 -0.51 -0.55 8.28 7.23 2ariA28 THR 28 HA 0.00 -0.01 0.37 -0.75 4.39 4.00 2ariA28 THR 28 HB 0.00 0.04 -0.08 -0.04 4.32 4.23 2ariA28 THR 28 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.17 2ariA28 VAL 29 H 0.00 0.10 0.16 -0.55 8.24 7.96 2ariA28 VAL 29 HA -0.00 0.03 0.44 -0.75 4.13 3.84 2ariA28 VAL 29 HB 0.00 0.02 0.20 -0.04 2.12 2.30 2ariA28 VAL 29 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.90 2ariA28 VAL 29 HG23 0.00 0.01 0.10 -0.04 0.95 1.02 2ariA28 GLN 30 H -0.00 0.35 0.29 -0.55 8.47 8.57 2ariA28 GLN 30 HA -0.00 0.04 0.33 -0.75 4.36 3.97 2ariA28 GLN 30 HB2 -0.00 -0.03 0.03 -0.04 2.15 2.10 2ariA28 GLN 30 HB3 -0.00 0.05 0.10 -0.04 2.02 2.14 2ariA28 GLN 30 HG2 -0.00 0.03 0.17 -0.04 2.40 2.56 2ariA28 GLN 30 HG3 -0.00 -0.04 -0.08 -0.04 2.39 2.23 2ariA28 GLN 30 HE21 -0.00 -0.02 0.03 -0.04 6.97 6.94 2ariA28 GLN 30 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 2ariA28 ALA 31 H -0.00 -0.04 -0.32 -0.55 8.40 7.49 2ariA28 ALA 31 HA -0.00 0.10 0.23 -0.75 4.34 3.91 2ariA28 ALA 31 HB3 -0.00 0.00 0.02 -0.04 1.41 1.40