============================================================================= 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 4.176 -8.161 -6.167 -99.200 -91.000 PHE 11 1.000 8.555 -7.910 1.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ariA12 ALA 2 H 0.01 0.04 0.00 -0.55 8.40 7.91 2ariA12 ALA 2 HA 0.01 -0.05 0.17 -0.75 4.34 3.71 2ariA12 ALA 2 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 2ariA12 VAL 3 H 0.00 0.14 0.03 -0.55 8.24 7.86 2ariA12 VAL 3 HA 0.00 0.03 0.41 -0.75 4.13 3.82 2ariA12 VAL 3 HB 0.01 0.17 0.20 -0.04 2.12 2.46 2ariA12 VAL 3 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.91 2ariA12 VAL 3 HG23 0.00 -0.01 -0.19 -0.04 0.95 0.71 2ariA12 GLY 4 H 0.01 1.13 0.14 -0.55 8.43 9.16 2ariA12 GLY 4 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 2ariA12 GLY 4 HA3 0.01 0.07 0.44 -0.51 4.01 4.02 2ariA12 ILE 5 H 0.02 0.23 0.15 -0.55 8.25 8.10 2ariA12 ILE 5 HA 0.04 0.16 0.51 -0.75 4.18 4.13 2ariA12 ILE 5 HB 0.03 0.05 0.14 -0.04 1.89 2.07 2ariA12 ILE 5 HG12 0.07 -0.09 0.07 -0.04 1.49 1.50 2ariA12 ILE 5 HG13 0.05 0.04 0.12 -0.04 1.21 1.39 2ariA12 ILE 5 HG23 0.02 -0.00 -0.03 -0.04 0.93 0.88 2ariA12 ILE 5 HD13 0.04 0.03 0.02 -0.04 0.88 0.92 2ariA12 GLY 6 H 0.03 0.07 -0.39 -0.55 8.43 7.59 2ariA12 GLY 6 HA2 0.08 0.03 0.34 -0.51 4.01 3.95 2ariA12 GLY 6 HA3 0.04 0.11 0.23 -0.51 4.01 3.89 2ariA12 ALA 7 H 0.03 0.33 -0.74 -0.55 8.40 7.48 2ariA12 ALA 7 HA 0.01 0.04 0.36 -0.75 4.34 3.99 2ariA12 ALA 7 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 2ariA12 LEU 8 H 0.07 0.66 -0.08 -0.55 8.37 8.47 2ariA12 LEU 8 HA -0.01 0.09 0.56 -0.75 4.35 4.23 2ariA12 LEU 8 HB2 0.16 0.00 0.13 -0.04 1.64 1.90 2ariA12 LEU 8 HB3 0.21 0.00 0.08 -0.04 1.64 1.89 2ariA12 LEU 8 HG 0.07 0.05 0.20 -0.04 1.64 1.91 2ariA12 LEU 8 HD13 0.08 -0.00 0.05 -0.04 0.93 1.02 2ariA12 LEU 8 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2ariA12 PHE 9 H 0.23 0.22 -0.05 -0.55 8.34 8.20 2ariA12 PHE 9 HA 0.16 0.05 0.45 -0.75 4.62 4.53 2ariA12 PHE 9 HB2 0.05 -0.02 0.11 -0.04 3.15 3.25 2ariA12 PHE 9 HB3 0.04 0.05 0.09 -0.04 3.06 3.20 2ariA12 PHE 9 HD2 0.05 0.01 -0.05 -0.04 7.28 7.25 2ariA12 PHE 9 HE2 0.03 0.02 -0.01 -0.04 7.38 7.38 2ariA12 PHE 9 HZ 0.02 0.03 0.00 -0.04 7.32 7.34 2ariA12 LEU 10 H 0.14 0.56 -0.12 -0.55 8.37 8.41 2ariA12 LEU 10 HA 0.01 -0.01 0.34 -0.75 4.35 3.94 2ariA12 LEU 10 HB2 0.06 -0.01 0.08 -0.04 1.64 1.72 2ariA12 LEU 10 HB3 0.01 0.06 0.10 -0.04 1.64 1.78 2ariA12 LEU 10 HG -0.03 0.04 -0.27 -0.04 1.64 1.33 2ariA12 LEU 10 HD13 0.00 -0.02 0.00 -0.04 0.93 0.87 2ariA12 LEU 10 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 2ariA12 GLY 11 H -0.10 0.41 -0.33 -0.55 8.43 7.86 2ariA12 GLY 11 HA2 -0.20 0.00 0.37 -0.51 4.01 3.67 2ariA12 GLY 11 HA3 -0.40 0.06 0.33 -0.51 4.01 3.49 2ariA12 PHE 12 H -0.23 0.42 -0.17 -0.55 8.34 7.80 2ariA12 PHE 12 HA -0.09 0.11 0.67 -0.75 4.62 4.55 2ariA12 PHE 12 HB2 -0.22 0.05 0.13 -0.04 3.15 3.07 2ariA12 PHE 12 HB3 -0.13 -0.05 0.06 -0.04 3.06 2.91 2ariA12 PHE 12 HD2 -0.05 0.05 0.03 -0.04 7.28 7.27 2ariA12 PHE 12 HE2 -0.01 -0.03 -0.01 -0.04 7.38 7.30 2ariA12 PHE 12 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 2ariA12 LEU 13 H -0.23 0.76 0.10 -0.55 8.37 8.45 2ariA12 LEU 13 HA -0.19 -0.00 0.47 -0.75 4.35 3.86 2ariA12 LEU 13 HB2 -0.67 0.15 0.11 -0.04 1.64 1.20 2ariA12 LEU 13 HB3 -0.12 0.02 -0.01 -0.04 1.64 1.49 2ariA12 LEU 13 HG 0.06 -0.01 0.01 -0.04 1.64 1.66 2ariA12 LEU 13 HD13 -0.02 -0.01 0.09 -0.04 0.93 0.95 2ariA12 LEU 13 HD23 -0.37 -0.00 0.04 -0.04 0.89 0.52 2ariA12 GLY 14 H -0.09 0.39 -0.68 -0.55 8.43 7.50 2ariA12 GLY 14 HA2 -0.03 0.02 0.49 -0.51 4.01 3.98 2ariA12 GLY 14 HA3 -0.05 0.11 0.28 -0.51 4.01 3.84 2ariA12 ALA 15 H -0.03 0.49 -0.54 -0.55 8.40 7.78 2ariA12 ALA 15 HA -0.01 0.11 0.64 -0.75 4.34 4.33 2ariA12 ALA 15 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2ariA12 ALA 16 H -0.02 0.25 -0.03 -0.55 8.40 8.04 2ariA12 ALA 16 HA -0.01 0.05 0.41 -0.75 4.34 4.04 2ariA12 ALA 16 HB3 -0.02 0.05 0.11 -0.04 1.41 1.51 2ariA12 GLY 17 H -0.01 0.29 -0.16 -0.55 8.43 8.01 2ariA12 GLY 17 HA2 -0.00 0.10 0.36 -0.51 4.01 3.96 2ariA12 GLY 17 HA3 -0.00 0.06 0.21 -0.51 4.01 3.77 2ariA12 SER 18 H -0.01 0.18 -0.45 -0.55 8.46 7.63 2ariA12 SER 18 HA -0.01 0.04 0.36 -0.75 4.49 4.13 2ariA12 SER 18 HB2 -0.01 0.04 0.12 -0.04 3.95 4.06 2ariA12 SER 18 HB3 -0.01 0.10 0.12 -0.04 3.93 4.10 2ariA12 THR 19 H -0.00 0.29 -0.46 -0.55 8.28 7.56 2ariA12 THR 19 HA -0.00 0.08 0.65 -0.75 4.39 4.36 2ariA12 THR 19 HB -0.00 0.05 0.13 -0.04 4.32 4.45 2ariA12 THR 19 HG23 0.00 -0.03 -0.02 -0.04 1.22 1.13 2ariA12 MET 20 H -0.00 0.50 -0.11 -0.55 8.47 8.31 2ariA12 MET 20 HA 0.00 -0.02 0.41 -0.75 4.52 4.16 2ariA12 MET 20 HB2 0.00 0.11 0.06 -0.04 2.15 2.28 2ariA12 MET 20 HB3 0.00 0.01 -0.01 -0.04 2.03 1.99 2ariA12 MET 20 HG2 0.00 -0.07 -0.00 -0.04 2.63 2.52 2ariA12 MET 20 HG3 -0.00 0.06 0.09 -0.04 2.56 2.67 2ariA12 MET 20 HE3 0.00 -0.02 -0.00 -0.04 2.10 2.04 2ariA12 GLY 21 H -0.00 0.28 -1.34 -0.55 8.43 6.82 2ariA12 GLY 21 HA2 -0.00 0.06 0.25 -0.51 4.01 3.81 2ariA12 GLY 21 HA3 -0.00 0.04 0.20 -0.51 4.01 3.74 2ariA12 ALA 22 H 0.00 0.13 -0.35 -0.55 8.40 7.64 2ariA12 ALA 22 HA 0.00 0.09 0.50 -0.75 4.34 4.17 2ariA12 ALA 22 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 2ariA12 ALA 23 H 0.00 0.06 -0.06 -0.55 8.40 7.85 2ariA12 ALA 23 HA 0.00 0.05 0.38 -0.75 4.34 4.02 2ariA12 ALA 23 HB3 0.00 -0.01 0.12 -0.04 1.41 1.49 2ariA12 SER 24 H 0.00 0.47 -1.22 -0.55 8.46 7.17 2ariA12 SER 24 HA 0.00 0.05 0.45 -0.75 4.49 4.24 2ariA12 SER 24 HB2 0.00 -0.14 -0.07 -0.04 3.95 3.70 2ariA12 SER 24 HB3 0.00 0.12 -0.01 -0.04 3.93 4.01 2ariA12 MET 25 H 0.00 0.17 0.05 -0.55 8.47 8.15 2ariA12 MET 25 HA 0.00 -0.02 0.32 -0.75 4.52 4.07 2ariA12 MET 25 HB2 0.00 0.20 -0.15 -0.04 2.15 2.16 2ariA12 MET 25 HB3 0.00 -0.03 0.04 -0.04 2.03 2.01 2ariA12 MET 25 HG2 0.00 -0.01 -0.00 -0.04 2.63 2.57 2ariA12 MET 25 HG3 0.00 -0.03 -0.30 -0.04 2.56 2.19 2ariA12 MET 25 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.02 2ariA12 THR 26 H 0.00 0.02 -0.05 -0.55 8.28 7.71 2ariA12 THR 26 HA 0.00 0.02 0.33 -0.75 4.39 3.99 2ariA12 THR 26 HB 0.00 0.00 0.03 -0.04 4.32 4.32 2ariA12 THR 26 HG23 0.00 -0.00 0.05 -0.04 1.22 1.23 2ariA12 LEU 27 H 0.00 0.10 0.21 -0.55 8.37 8.13 2ariA12 LEU 27 HA 0.00 0.09 0.48 -0.75 4.35 4.17 2ariA12 LEU 27 HB2 0.01 -0.08 0.13 -0.04 1.64 1.65 2ariA12 LEU 27 HB3 0.00 -0.03 0.06 -0.04 1.64 1.63 2ariA12 LEU 27 HG 0.01 0.02 0.18 -0.04 1.64 1.81 2ariA12 LEU 27 HD13 0.01 -0.01 0.04 -0.04 0.93 0.92 2ariA12 LEU 27 HD23 0.00 0.05 0.01 -0.04 0.89 0.91 2ariA12 THR 28 H 0.00 0.14 -0.01 -0.55 8.28 7.86 2ariA12 THR 28 HA 0.00 0.11 0.31 -0.75 4.39 4.06 2ariA12 THR 28 HB 0.00 0.21 -0.09 -0.04 4.32 4.40 2ariA12 THR 28 HG23 0.00 0.04 -0.14 -0.04 1.22 1.08 2ariA12 VAL 29 H 0.00 0.11 0.09 -0.55 8.24 7.89 2ariA12 VAL 29 HA 0.00 0.05 0.45 -0.75 4.13 3.87 2ariA12 VAL 29 HB 0.00 -0.04 0.00 -0.04 2.12 2.05 2ariA12 VAL 29 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 2ariA12 VAL 29 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 2ariA12 GLN 30 H 0.00 0.10 0.16 -0.55 8.47 8.19 2ariA12 GLN 30 HA 0.01 0.10 0.43 -0.75 4.36 4.15 2ariA12 GLN 30 HB2 0.01 0.02 0.14 -0.04 2.15 2.28 2ariA12 GLN 30 HB3 0.01 -0.04 0.12 -0.04 2.02 2.07 2ariA12 GLN 30 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 2ariA12 GLN 30 HG3 0.01 0.01 -0.14 -0.04 2.39 2.23 2ariA12 GLN 30 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2ariA12 GLN 30 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2ariA12 ALA 31 H 0.01 0.12 -0.09 -0.55 8.40 7.88 2ariA12 ALA 31 HA 0.01 0.17 0.19 -0.75 4.34 3.96 2ariA12 ALA 31 HB3 0.01 0.05 -0.07 -0.04 1.41 1.36