============================================================================= 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 4.359 -8.268 -6.234 -99.200 -91.000 PHE 11 1.000 8.625 -8.064 1.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ariA17 ALA 2 H -0.00 0.05 0.10 -0.55 8.40 8.00 2ariA17 ALA 2 HA 0.00 -0.03 0.17 -0.75 4.34 3.74 2ariA17 ALA 2 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.41 2ariA17 VAL 3 H 0.00 0.15 0.06 -0.55 8.24 7.90 2ariA17 VAL 3 HA 0.00 0.02 0.38 -0.75 4.13 3.78 2ariA17 VAL 3 HB 0.01 0.18 0.07 -0.04 2.12 2.34 2ariA17 VAL 3 HG13 0.00 -0.01 0.06 -0.04 0.97 0.98 2ariA17 VAL 3 HG23 0.00 -0.02 -0.19 -0.04 0.95 0.71 2ariA17 GLY 4 H 0.01 0.44 -1.22 -0.55 8.43 7.11 2ariA17 GLY 4 HA2 0.01 0.07 0.30 -0.51 4.01 3.88 2ariA17 GLY 4 HA3 0.01 0.07 0.44 -0.51 4.01 4.02 2ariA17 ILE 5 H 0.02 0.25 0.16 -0.55 8.25 8.13 2ariA17 ILE 5 HA 0.03 0.13 0.49 -0.75 4.18 4.08 2ariA17 ILE 5 HB 0.03 0.04 0.07 -0.04 1.89 1.99 2ariA17 ILE 5 HG12 0.02 0.04 0.03 -0.04 1.49 1.54 2ariA17 ILE 5 HG13 0.02 -0.03 0.13 -0.04 1.21 1.29 2ariA17 ILE 5 HG23 0.06 -0.00 0.10 -0.04 0.93 1.04 2ariA17 ILE 5 HD13 0.02 0.03 0.03 -0.04 0.88 0.92 2ariA17 GLY 6 H 0.03 0.07 -0.47 -0.55 8.43 7.51 2ariA17 GLY 6 HA2 0.08 0.02 0.33 -0.51 4.01 3.92 2ariA17 GLY 6 HA3 0.04 0.12 0.23 -0.51 4.01 3.89 2ariA17 ALA 7 H 0.03 0.31 -0.74 -0.55 8.40 7.46 2ariA17 ALA 7 HA 0.01 0.04 0.37 -0.75 4.34 4.01 2ariA17 ALA 7 HB3 0.00 0.05 0.09 -0.04 1.41 1.51 2ariA17 LEU 8 H 0.07 0.70 -0.07 -0.55 8.37 8.52 2ariA17 LEU 8 HA -0.01 0.09 0.56 -0.75 4.35 4.24 2ariA17 LEU 8 HB2 0.16 0.00 0.13 -0.04 1.64 1.90 2ariA17 LEU 8 HB3 0.22 0.00 0.07 -0.04 1.64 1.90 2ariA17 LEU 8 HG 0.07 0.05 0.20 -0.04 1.64 1.91 2ariA17 LEU 8 HD13 0.09 -0.00 0.04 -0.04 0.93 1.02 2ariA17 LEU 8 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.80 2ariA17 PHE 9 H 0.24 0.22 -0.04 -0.55 8.34 8.20 2ariA17 PHE 9 HA 0.16 0.05 0.44 -0.75 4.62 4.53 2ariA17 PHE 9 HB2 0.05 -0.02 0.11 -0.04 3.15 3.25 2ariA17 PHE 9 HB3 0.04 0.06 0.08 -0.04 3.06 3.20 2ariA17 PHE 9 HD2 0.05 0.01 -0.04 -0.04 7.28 7.26 2ariA17 PHE 9 HE2 0.03 0.02 -0.01 -0.04 7.38 7.38 2ariA17 PHE 9 HZ 0.02 0.03 -0.00 -0.04 7.32 7.33 2ariA17 LEU 10 H 0.13 0.54 -0.13 -0.55 8.37 8.36 2ariA17 LEU 10 HA -0.02 -0.00 0.33 -0.75 4.35 3.91 2ariA17 LEU 10 HB2 0.05 -0.00 0.08 -0.04 1.64 1.73 2ariA17 LEU 10 HB3 0.00 0.06 0.11 -0.04 1.64 1.77 2ariA17 LEU 10 HG -0.04 0.03 -0.27 -0.04 1.64 1.32 2ariA17 LEU 10 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.86 2ariA17 LEU 10 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.80 2ariA17 GLY 11 H -0.11 0.40 -0.33 -0.55 8.43 7.84 2ariA17 GLY 11 HA2 -0.21 -0.00 0.39 -0.51 4.01 3.68 2ariA17 GLY 11 HA3 -0.41 0.06 0.35 -0.51 4.01 3.49 2ariA17 PHE 12 H -0.25 0.42 -0.16 -0.55 8.34 7.80 2ariA17 PHE 12 HA -0.08 0.08 0.70 -0.75 4.62 4.56 2ariA17 PHE 12 HB2 -0.20 0.05 0.13 -0.04 3.15 3.09 2ariA17 PHE 12 HB3 -0.11 -0.03 0.06 -0.04 3.06 2.93 2ariA17 PHE 12 HD2 -0.04 0.05 0.03 -0.04 7.28 7.29 2ariA17 PHE 12 HE2 -0.00 -0.03 0.00 -0.04 7.38 7.31 2ariA17 PHE 12 HZ -0.00 -0.01 -0.00 -0.04 7.32 7.26 2ariA17 LEU 13 H -0.25 0.74 0.10 -0.55 8.37 8.42 2ariA17 LEU 13 HA -0.20 0.01 0.44 -0.75 4.35 3.84 2ariA17 LEU 13 HB2 -0.83 0.13 0.11 -0.04 1.64 1.01 2ariA17 LEU 13 HB3 -0.19 0.01 -0.02 -0.04 1.64 1.40 2ariA17 LEU 13 HG -0.04 -0.02 0.00 -0.04 1.64 1.55 2ariA17 LEU 13 HD13 -0.04 -0.01 0.09 -0.04 0.93 0.93 2ariA17 LEU 13 HD23 -0.39 -0.01 0.03 -0.04 0.89 0.48 2ariA17 GLY 14 H -0.10 0.32 -0.68 -0.55 8.43 7.42 2ariA17 GLY 14 HA2 -0.04 0.03 0.49 -0.51 4.01 3.98 2ariA17 GLY 14 HA3 -0.06 0.12 0.27 -0.51 4.01 3.83 2ariA17 ALA 15 H -0.04 0.32 -0.11 -0.55 8.40 8.03 2ariA17 ALA 15 HA -0.01 0.02 0.36 -0.75 4.34 3.96 2ariA17 ALA 15 HB3 0.02 0.05 0.12 -0.04 1.41 1.55 2ariA17 ALA 16 H -0.02 0.26 -0.52 -0.55 8.40 7.57 2ariA17 ALA 16 HA -0.01 0.02 0.40 -0.75 4.34 4.00 2ariA17 ALA 16 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 2ariA17 GLY 17 H -0.02 0.34 -0.11 -0.55 8.43 8.09 2ariA17 GLY 17 HA2 -0.00 0.05 0.42 -0.51 4.01 3.96 2ariA17 GLY 17 HA3 -0.01 0.05 0.29 -0.51 4.01 3.84 2ariA17 SER 18 H -0.01 0.40 -0.18 -0.55 8.46 8.12 2ariA17 SER 18 HA -0.01 0.05 0.40 -0.75 4.49 4.17 2ariA17 SER 18 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.93 2ariA17 SER 18 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 2ariA17 THR 19 H -0.01 0.36 -0.36 -0.55 8.28 7.72 2ariA17 THR 19 HA -0.00 0.10 0.67 -0.75 4.39 4.40 2ariA17 THR 19 HB -0.00 -0.07 0.03 -0.04 4.32 4.24 2ariA17 THR 19 HG23 0.00 -0.03 0.01 -0.04 1.22 1.17 2ariA17 MET 20 H -0.00 0.49 -0.04 -0.55 8.47 8.38 2ariA17 MET 20 HA -0.00 0.03 0.51 -0.75 4.52 4.31 2ariA17 MET 20 HB2 -0.00 0.12 0.15 -0.04 2.15 2.37 2ariA17 MET 20 HB3 0.00 -0.08 0.20 -0.04 2.03 2.11 2ariA17 MET 20 HG2 -0.00 0.07 0.14 -0.04 2.63 2.80 2ariA17 MET 20 HG3 0.00 -0.05 0.05 -0.04 2.56 2.52 2ariA17 MET 20 HE3 0.00 -0.01 0.03 -0.04 2.10 2.08 2ariA17 GLY 21 H -0.00 0.19 -1.24 -0.55 8.43 6.83 2ariA17 GLY 21 HA2 -0.00 0.07 0.38 -0.51 4.01 3.95 2ariA17 GLY 21 HA3 -0.00 0.09 0.23 -0.51 4.01 3.81 2ariA17 ALA 22 H -0.00 0.15 -0.63 -0.55 8.40 7.38 2ariA17 ALA 22 HA -0.00 0.14 0.45 -0.75 4.34 4.18 2ariA17 ALA 22 HB3 -0.00 0.00 0.05 -0.04 1.41 1.41 2ariA17 ALA 23 H 0.00 0.34 -0.26 -0.55 8.40 7.93 2ariA17 ALA 23 HA 0.00 0.03 0.40 -0.75 4.34 4.02 2ariA17 ALA 23 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2ariA17 SER 24 H 0.00 0.23 -1.25 -0.55 8.46 6.90 2ariA17 SER 24 HA 0.00 -0.02 0.44 -0.75 4.49 4.16 2ariA17 SER 24 HB2 -0.00 -0.05 0.10 -0.04 3.95 3.96 2ariA17 SER 24 HB3 -0.00 0.16 0.17 -0.04 3.93 4.22 2ariA17 MET 25 H 0.00 0.38 -0.72 -0.55 8.47 7.58 2ariA17 MET 25 HA 0.00 -0.06 0.24 -0.75 4.52 3.95 2ariA17 MET 25 HB2 0.00 0.25 -0.26 -0.04 2.15 2.10 2ariA17 MET 25 HB3 0.00 -0.18 0.08 -0.04 2.03 1.89 2ariA17 MET 25 HG2 0.00 -0.01 0.01 -0.04 2.63 2.59 2ariA17 MET 25 HG3 0.00 -0.01 -0.25 -0.04 2.56 2.26 2ariA17 MET 25 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.05 2ariA17 THR 26 H 0.00 0.00 0.06 -0.55 8.28 7.79 2ariA17 THR 26 HA 0.00 0.10 0.41 -0.75 4.39 4.14 2ariA17 THR 26 HB 0.00 0.02 0.09 -0.04 4.32 4.40 2ariA17 THR 26 HG23 0.00 -0.00 0.05 -0.04 1.22 1.23 2ariA17 LEU 27 H 0.00 -0.00 0.07 -0.55 8.37 7.89 2ariA17 LEU 27 HA -0.00 0.02 0.46 -0.75 4.35 4.08 2ariA17 LEU 27 HB2 -0.00 -0.04 0.10 -0.04 1.64 1.66 2ariA17 LEU 27 HB3 -0.00 -0.06 0.13 -0.04 1.64 1.67 2ariA17 LEU 27 HG -0.00 0.07 -0.34 -0.04 1.64 1.33 2ariA17 LEU 27 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.89 2ariA17 LEU 27 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.80 2ariA17 THR 28 H -0.00 0.06 0.22 -0.55 8.28 8.01 2ariA17 THR 28 HA -0.00 0.15 0.44 -0.75 4.39 4.22 2ariA17 THR 28 HB -0.00 -0.00 0.08 -0.04 4.32 4.35 2ariA17 THR 28 HG23 -0.00 0.04 0.12 -0.04 1.22 1.34 2ariA17 VAL 29 H -0.00 0.10 0.14 -0.55 8.24 7.93 2ariA17 VAL 29 HA -0.00 0.02 0.39 -0.75 4.13 3.79 2ariA17 VAL 29 HB -0.00 -0.01 0.09 -0.04 2.12 2.16 2ariA17 VAL 29 HG13 0.00 0.01 0.05 -0.04 0.97 0.98 2ariA17 VAL 29 HG23 0.00 0.01 -0.05 -0.04 0.95 0.87 2ariA17 GLN 30 H -0.00 0.04 0.14 -0.55 8.47 8.10 2ariA17 GLN 30 HA -0.00 0.06 0.40 -0.75 4.36 4.06 2ariA17 GLN 30 HB2 -0.00 -0.03 0.08 -0.04 2.15 2.16 2ariA17 GLN 30 HB3 -0.00 0.04 0.04 -0.04 2.02 2.06 2ariA17 GLN 30 HG2 -0.00 -0.03 0.11 -0.04 2.40 2.44 2ariA17 GLN 30 HG3 -0.00 -0.01 0.05 -0.04 2.39 2.39 2ariA17 GLN 30 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.92 2ariA17 GLN 30 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 2ariA17 ALA 31 H -0.00 0.09 0.08 -0.55 8.40 8.02 2ariA17 ALA 31 HA -0.00 0.15 0.23 -0.75 4.34 3.96 2ariA17 ALA 31 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46