============================================================================= 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 6.176 -11.471 -6.015 -99.200 -91.000 PHE 11 1.000 8.652 -4.044 -0.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ariA19 ALA 2 H 0.01 0.10 0.04 -0.55 8.40 8.00 2ariA19 ALA 2 HA 0.01 -0.03 0.20 -0.75 4.34 3.77 2ariA19 ALA 2 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 2ariA19 VAL 3 H 0.01 0.15 0.06 -0.55 8.24 7.92 2ariA19 VAL 3 HA 0.01 0.07 0.40 -0.75 4.13 3.86 2ariA19 VAL 3 HB 0.02 -0.05 0.01 -0.04 2.12 2.06 2ariA19 VAL 3 HG13 0.01 0.02 -0.00 -0.04 0.97 0.96 2ariA19 VAL 3 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 2ariA19 GLY 4 H 0.03 -0.04 0.48 -0.55 8.43 8.36 2ariA19 GLY 4 HA2 0.03 0.05 0.30 -0.51 4.01 3.88 2ariA19 GLY 4 HA3 0.02 0.14 0.47 -0.51 4.01 4.12 2ariA19 ILE 5 H 0.05 0.16 0.31 -0.55 8.25 8.22 2ariA19 ILE 5 HA 0.06 0.13 0.53 -0.75 4.18 4.15 2ariA19 ILE 5 HB 0.10 0.02 0.18 -0.04 1.89 2.15 2ariA19 ILE 5 HG12 0.05 0.06 0.07 -0.04 1.49 1.62 2ariA19 ILE 5 HG13 0.04 -0.12 0.14 -0.04 1.21 1.24 2ariA19 ILE 5 HG23 0.24 0.02 0.01 -0.04 0.93 1.16 2ariA19 ILE 5 HD13 0.06 0.03 0.04 -0.04 0.88 0.97 2ariA19 GLY 6 H 0.08 0.16 -0.07 -0.55 8.43 8.06 2ariA19 GLY 6 HA2 0.17 0.06 0.39 -0.51 4.01 4.13 2ariA19 GLY 6 HA3 0.08 0.11 0.28 -0.51 4.01 3.96 2ariA19 ALA 7 H 0.06 0.13 -0.57 -0.55 8.40 7.48 2ariA19 ALA 7 HA 0.05 0.04 0.35 -0.75 4.34 4.02 2ariA19 ALA 7 HB3 0.03 0.05 0.08 -0.04 1.41 1.52 2ariA19 LEU 8 H 0.05 0.34 -0.31 -0.55 8.37 7.91 2ariA19 LEU 8 HA -0.02 0.08 0.54 -0.75 4.35 4.20 2ariA19 LEU 8 HB2 -0.06 -0.00 0.13 -0.04 1.64 1.66 2ariA19 LEU 8 HB3 -0.11 0.12 0.25 -0.04 1.64 1.86 2ariA19 LEU 8 HG -0.45 -0.01 -0.20 -0.04 1.64 0.95 2ariA19 LEU 8 HD13 -0.10 -0.01 0.05 -0.04 0.93 0.83 2ariA19 LEU 8 HD23 -0.19 -0.00 0.01 -0.04 0.89 0.67 2ariA19 PHE 9 H 0.18 0.38 0.04 -0.55 8.34 8.38 2ariA19 PHE 9 HA 0.07 0.05 0.49 -0.75 4.62 4.47 2ariA19 PHE 9 HB2 0.03 0.03 0.16 -0.04 3.15 3.33 2ariA19 PHE 9 HB3 0.04 0.00 0.03 -0.04 3.06 3.10 2ariA19 PHE 9 HD2 0.02 0.04 0.02 -0.04 7.28 7.32 2ariA19 PHE 9 HE2 -0.00 -0.01 -0.00 -0.04 7.38 7.33 2ariA19 PHE 9 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 2ariA19 LEU 10 H 0.17 0.63 -0.08 -0.55 8.37 8.55 2ariA19 LEU 10 HA 0.10 -0.01 0.32 -0.75 4.35 4.01 2ariA19 LEU 10 HB2 0.07 -0.01 0.08 -0.04 1.64 1.74 2ariA19 LEU 10 HB3 0.07 0.04 0.11 -0.04 1.64 1.82 2ariA19 LEU 10 HG 0.04 0.03 -0.27 -0.04 1.64 1.40 2ariA19 LEU 10 HD13 0.03 -0.02 0.00 -0.04 0.93 0.91 2ariA19 LEU 10 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2ariA19 GLY 11 H 0.07 0.42 -0.38 -0.55 8.43 7.99 2ariA19 GLY 11 HA2 0.03 -0.01 0.39 -0.51 4.01 3.90 2ariA19 GLY 11 HA3 0.05 0.07 0.35 -0.51 4.01 3.97 2ariA19 PHE 12 H 0.16 0.43 -0.16 -0.55 8.34 8.21 2ariA19 PHE 12 HA -0.00 0.09 0.72 -0.75 4.62 4.67 2ariA19 PHE 12 HB2 -0.05 0.01 0.10 -0.04 3.15 3.17 2ariA19 PHE 12 HB3 -0.02 0.03 0.12 -0.04 3.06 3.16 2ariA19 PHE 12 HD2 0.00 0.01 -0.10 -0.04 7.28 7.16 2ariA19 PHE 12 HE2 0.00 0.00 -0.01 -0.04 7.38 7.33 2ariA19 PHE 12 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 2ariA19 LEU 13 H 0.19 0.90 0.15 -0.55 8.37 9.07 2ariA19 LEU 13 HA 0.10 0.01 0.46 -0.75 4.35 4.16 2ariA19 LEU 13 HB2 0.14 0.14 0.02 -0.04 1.64 1.89 2ariA19 LEU 13 HB3 0.08 -0.04 0.02 -0.04 1.64 1.67 2ariA19 LEU 13 HG 0.18 -0.05 -0.02 -0.04 1.64 1.72 2ariA19 LEU 13 HD13 0.12 -0.00 0.04 -0.04 0.93 1.04 2ariA19 LEU 13 HD23 0.36 0.04 0.03 -0.04 0.89 1.28 2ariA19 GLY 14 H -0.00 0.37 -0.61 -0.55 8.43 7.64 2ariA19 GLY 14 HA2 -0.02 0.02 0.51 -0.51 4.01 4.02 2ariA19 GLY 14 HA3 -0.03 0.13 0.27 -0.51 4.01 3.87 2ariA19 ALA 15 H -0.18 0.32 -0.14 -0.55 8.40 7.85 2ariA19 ALA 15 HA -0.13 0.01 0.36 -0.75 4.34 3.83 2ariA19 ALA 15 HB3 -0.39 0.06 0.13 -0.04 1.41 1.16 2ariA19 ALA 16 H -0.18 0.26 -0.58 -0.55 8.40 7.36 2ariA19 ALA 16 HA -0.09 0.03 0.40 -0.75 4.34 3.93 2ariA19 ALA 16 HB3 -0.04 0.05 0.09 -0.04 1.41 1.47 2ariA19 GLY 17 H -0.04 0.35 -0.07 -0.55 8.43 8.13 2ariA19 GLY 17 HA2 -0.02 0.05 0.48 -0.51 4.01 4.02 2ariA19 GLY 17 HA3 -0.02 0.08 0.32 -0.51 4.01 3.89 2ariA19 SER 18 H -0.05 0.45 -0.15 -0.55 8.46 8.17 2ariA19 SER 18 HA -0.02 0.05 0.40 -0.75 4.49 4.16 2ariA19 SER 18 HB2 -0.04 0.01 0.06 -0.04 3.95 3.95 2ariA19 SER 18 HB3 -0.05 0.08 0.06 -0.04 3.93 3.97 2ariA19 THR 19 H -0.05 0.35 -0.38 -0.55 8.28 7.66 2ariA19 THR 19 HA -0.03 0.08 0.65 -0.75 4.39 4.34 2ariA19 THR 19 HB -0.03 -0.06 0.03 -0.04 4.32 4.21 2ariA19 THR 19 HG23 -0.07 -0.04 0.02 -0.04 1.22 1.09 2ariA19 MET 20 H -0.03 0.46 -0.00 -0.55 8.47 8.36 2ariA19 MET 20 HA -0.01 0.05 0.56 -0.75 4.52 4.36 2ariA19 MET 20 HB2 -0.01 0.02 0.15 -0.04 2.15 2.27 2ariA19 MET 20 HB3 -0.01 0.05 0.16 -0.04 2.03 2.19 2ariA19 MET 20 HG2 -0.01 0.02 -0.10 -0.04 2.63 2.51 2ariA19 MET 20 HG3 -0.00 -0.03 0.08 -0.04 2.56 2.56 2ariA19 MET 20 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 2ariA19 GLY 21 H -0.02 0.48 -0.12 -0.55 8.43 8.23 2ariA19 GLY 21 HA2 -0.01 0.07 0.42 -0.51 4.01 3.98 2ariA19 GLY 21 HA3 -0.01 0.02 0.27 -0.51 4.01 3.78 2ariA19 ALA 22 H -0.01 0.09 -0.67 -0.55 8.40 7.26 2ariA19 ALA 22 HA -0.01 0.07 0.38 -0.75 4.34 4.03 2ariA19 ALA 22 HB3 -0.01 0.03 0.09 -0.04 1.41 1.47 2ariA19 ALA 23 H -0.01 0.28 -0.12 -0.55 8.40 8.00 2ariA19 ALA 23 HA -0.00 0.03 0.47 -0.75 4.34 4.08 2ariA19 ALA 23 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.46 2ariA19 SER 24 H -0.01 0.32 -0.46 -0.55 8.46 7.77 2ariA19 SER 24 HA -0.00 -0.03 0.48 -0.75 4.49 4.18 2ariA19 SER 24 HB2 -0.00 0.05 0.17 -0.04 3.95 4.12 2ariA19 SER 24 HB3 -0.00 -0.12 0.16 -0.04 3.93 3.92 2ariA19 MET 25 H -0.00 0.43 -0.63 -0.55 8.47 7.72 2ariA19 MET 25 HA -0.00 -0.04 0.27 -0.75 4.52 3.99 2ariA19 MET 25 HB2 -0.00 0.23 -0.02 -0.04 2.15 2.32 2ariA19 MET 25 HB3 -0.00 -0.19 0.20 -0.04 2.03 1.99 2ariA19 MET 25 HG2 -0.00 -0.00 0.04 -0.04 2.63 2.63 2ariA19 MET 25 HG3 -0.00 -0.01 -0.21 -0.04 2.56 2.29 2ariA19 MET 25 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 2ariA19 THR 26 H -0.00 -0.05 0.16 -0.55 8.28 7.84 2ariA19 THR 26 HA -0.00 0.00 0.38 -0.75 4.39 4.02 2ariA19 THR 26 HB -0.00 -0.02 0.09 -0.04 4.32 4.35 2ariA19 THR 26 HG23 -0.00 -0.02 0.08 -0.04 1.22 1.24 2ariA19 LEU 27 H -0.00 0.00 0.14 -0.55 8.37 7.96 2ariA19 LEU 27 HA -0.01 0.15 0.49 -0.75 4.35 4.23 2ariA19 LEU 27 HB2 -0.00 -0.07 0.14 -0.04 1.64 1.66 2ariA19 LEU 27 HB3 -0.01 0.00 -0.08 -0.04 1.64 1.51 2ariA19 LEU 27 HG -0.01 0.01 -0.03 -0.04 1.64 1.57 2ariA19 LEU 27 HD13 -0.01 0.08 -0.08 -0.04 0.93 0.88 2ariA19 LEU 27 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.80 2ariA19 THR 28 H -0.00 0.20 0.16 -0.55 8.28 8.09 2ariA19 THR 28 HA -0.00 0.03 0.44 -0.75 4.39 4.10 2ariA19 THR 28 HB -0.00 -0.04 0.15 -0.04 4.32 4.39 2ariA19 THR 28 HG23 -0.00 0.04 0.08 -0.04 1.22 1.30 2ariA19 VAL 29 H -0.00 0.50 0.30 -0.55 8.24 8.49 2ariA19 VAL 29 HA -0.00 0.06 0.30 -0.75 4.13 3.73 2ariA19 VAL 29 HB -0.00 -0.04 0.09 -0.04 2.12 2.13 2ariA19 VAL 29 HG13 -0.00 0.05 0.03 -0.04 0.97 1.01 2ariA19 VAL 29 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.88 2ariA19 GLN 30 H -0.00 -0.08 -0.80 -0.55 8.47 7.04 2ariA19 GLN 30 HA -0.00 -0.02 0.38 -0.75 4.36 3.97 2ariA19 GLN 30 HB2 -0.00 0.05 -0.02 -0.04 2.15 2.13 2ariA19 GLN 30 HB3 -0.00 -0.04 0.01 -0.04 2.02 1.95 2ariA19 GLN 30 HG2 -0.00 -0.06 -0.01 -0.04 2.40 2.28 2ariA19 GLN 30 HG3 -0.00 0.03 -0.00 -0.04 2.39 2.37 2ariA19 GLN 30 HE21 -0.00 -0.04 -0.13 -0.04 6.97 6.76 2ariA19 GLN 30 HE22 -0.00 0.01 -0.06 -0.04 7.69 7.60 2ariA19 ALA 31 H -0.00 0.04 0.07 -0.55 8.40 7.96 2ariA19 ALA 31 HA -0.00 0.11 0.26 -0.75 4.34 3.96 2ariA19 ALA 31 HB3 -0.00 0.06 -0.07 -0.04 1.41 1.36