============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 3 1.000 4.782 6.691 -2.382 -99.200 -91.000 PHE 9 1.000 2.433 -5.267 1.565 -99.200 -91.000 TRP 14 1.040 -8.060 2.197 2.711 -99.200 -91.000 TRP6 14 1.020 -7.946 4.352 1.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA4 VAL 1 HA -0.02 -0.03 0.18 -0.75 4.13 3.50 1xopA4 VAL 1 HB 0.00 -0.11 0.15 -0.04 2.12 2.12 1xopA4 VAL 1 HG13 -0.02 0.02 0.04 -0.04 0.97 0.97 1xopA4 VAL 1 HG23 0.00 0.01 0.02 -0.04 0.95 0.95 1xopA4 LEU 2 H 0.02 0.10 0.09 -0.55 8.37 8.03 1xopA4 LEU 2 HA 0.07 0.07 0.37 -0.75 4.35 4.11 1xopA4 LEU 2 HB2 0.06 0.21 0.21 -0.04 1.64 2.08 1xopA4 LEU 2 HB3 0.09 -0.14 0.22 -0.04 1.64 1.77 1xopA4 LEU 2 HG 0.04 -0.00 0.05 -0.04 1.64 1.69 1xopA4 LEU 2 HD13 0.02 0.02 -0.20 -0.04 0.93 0.73 1xopA4 LEU 2 HD23 0.04 0.01 0.03 -0.04 0.89 0.93 1xopA4 PHE 3 H 0.21 0.24 0.16 -0.55 8.34 8.40 1xopA4 PHE 3 HA 0.03 0.06 0.34 -0.75 4.62 4.30 1xopA4 PHE 3 HB2 0.02 0.06 0.15 -0.04 3.15 3.33 1xopA4 PHE 3 HB3 0.02 0.05 0.13 -0.04 3.06 3.22 1xopA4 PHE 3 HD2 0.03 0.03 -0.09 -0.04 7.28 7.20 1xopA4 PHE 3 HE2 0.03 0.05 -0.04 -0.04 7.38 7.38 1xopA4 PHE 3 HZ 0.04 0.05 -0.02 -0.04 7.32 7.34 1xopA4 GLY 4 H 0.16 0.10 -0.34 -0.55 8.43 7.80 1xopA4 GLY 4 HA2 0.11 0.01 0.35 -0.51 4.01 3.98 1xopA4 GLY 4 HA3 0.09 0.13 0.25 -0.51 4.01 3.98 1xopA4 ALA 5 H 0.02 0.43 -0.46 -0.55 8.40 7.84 1xopA4 ALA 5 HA 0.04 0.13 0.80 -0.75 4.34 4.55 1xopA4 ALA 5 HB3 -0.04 0.03 0.03 -0.04 1.41 1.39 1xopA4 ILE 6 H -0.05 0.49 0.01 -0.55 8.25 8.15 1xopA4 ILE 6 HA -0.06 0.09 0.05 -0.75 4.18 3.51 1xopA4 ILE 6 HB -0.09 -0.07 -0.01 -0.04 1.89 1.69 1xopA4 ILE 6 HG12 -0.03 0.04 -0.02 -0.04 1.49 1.45 1xopA4 ILE 6 HG13 -0.02 0.14 -0.03 -0.04 1.21 1.26 1xopA4 ILE 6 HG23 -0.04 0.01 -0.01 -0.04 0.93 0.85 1xopA4 ILE 6 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 1xopA4 ALA 7 H -0.32 0.23 -0.45 -0.55 8.40 7.31 1xopA4 ALA 7 HA -0.20 0.15 0.77 -0.75 4.34 4.31 1xopA4 ALA 7 HB3 -1.07 0.01 0.04 -0.04 1.41 0.35 1xopA4 GLY 8 H -0.31 0.70 0.10 -0.55 8.43 8.38 1xopA4 GLY 8 HA2 0.02 -0.04 0.29 -0.51 4.01 3.77 1xopA4 GLY 8 HA3 0.04 0.15 0.38 -0.51 4.01 4.07 1xopA4 PHE 9 H 0.12 0.40 -0.28 -0.55 8.34 8.04 1xopA4 PHE 9 HA -0.00 0.08 0.49 -0.75 4.62 4.44 1xopA4 PHE 9 HB2 -0.02 0.03 0.17 -0.04 3.15 3.28 1xopA4 PHE 9 HB3 -0.03 0.11 0.02 -0.04 3.06 3.11 1xopA4 PHE 9 HD2 -0.00 0.01 -0.08 -0.04 7.28 7.16 1xopA4 PHE 9 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.32 1xopA4 PHE 9 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 1xopA4 ILE 10 H 0.04 0.39 -0.34 -0.55 8.25 7.79 1xopA4 ILE 10 HA -0.00 0.11 0.63 -0.75 4.18 4.17 1xopA4 ILE 10 HB -0.00 0.06 0.12 -0.04 1.89 2.02 1xopA4 ILE 10 HG12 -0.00 -0.03 -0.13 -0.04 1.49 1.29 1xopA4 ILE 10 HG13 -0.02 0.05 0.07 -0.04 1.21 1.27 1xopA4 ILE 10 HG23 -0.00 -0.01 0.03 -0.04 0.93 0.91 1xopA4 ILE 10 HD13 0.09 -0.01 -0.13 -0.04 0.88 0.80 1xopA4 GLU 11 H 0.02 0.57 -0.02 -0.55 8.60 8.62 1xopA4 GLU 11 HA 0.24 0.04 0.41 -0.75 4.29 4.22 1xopA4 GLU 11 HB2 0.06 0.05 0.14 -0.04 2.09 2.30 1xopA4 GLU 11 HB3 0.10 0.01 0.02 -0.04 1.99 2.08 1xopA4 GLU 11 HG2 0.17 -0.01 -0.01 -0.04 2.34 2.45 1xopA4 GLU 11 HG3 0.05 0.06 -0.02 -0.04 2.34 2.39 1xopA4 ASN 12 H -0.00 0.68 0.07 -0.55 8.53 8.73 1xopA4 ASN 12 HA -0.06 0.04 0.30 -0.75 4.76 4.28 1xopA4 ASN 12 HB2 -0.06 0.12 0.06 -0.04 2.88 2.96 1xopA4 ASN 12 HB3 -0.06 -0.00 0.05 -0.04 2.79 2.74 1xopA4 ASN 12 HD21 0.03 0.54 0.23 -0.04 7.03 7.79 1xopA4 ASN 12 HD22 0.04 -0.09 0.04 -0.04 7.74 7.69 1xopA4 GLY 13 H -0.08 -0.10 -1.40 -0.55 8.43 6.30 1xopA4 GLY 13 HA2 -0.25 0.09 0.58 -0.51 4.01 3.92 1xopA4 GLY 13 HA3 -0.16 0.12 0.27 -0.51 4.01 3.73 1xopA4 TRP 14 H 0.19 0.69 0.05 -0.55 7.97 8.35 1xopA4 TRP 14 HA -0.05 0.04 0.45 -0.75 4.62 4.31 1xopA4 TRP 14 HB2 -0.04 0.03 0.18 -0.04 3.23 3.37 1xopA4 TRP 14 HB3 -0.04 0.08 0.30 -0.04 3.23 3.53 1xopA4 TRP 14 HD1 -0.02 -0.02 0.07 -0.04 7.22 7.20 1xopA4 TRP 14 HE1 -0.01 0.00 -0.01 -0.04 10.20 10.14 1xopA4 TRP 14 HE3 -0.01 0.02 0.06 -0.04 7.59 7.61 1xopA4 TRP 14 HZ2 -0.01 0.00 -0.01 -0.04 7.44 7.39 1xopA4 TRP 14 HZ3 0.00 -0.02 0.01 -0.04 7.13 7.08 1xopA4 TRP 14 HH2 0.00 -0.00 -0.00 -0.04 7.19 7.14 1xopA4 GLU 15 H -0.05 0.82 0.09 -0.55 8.60 8.91 1xopA4 GLU 15 HA -0.46 -0.02 0.48 -0.75 4.29 3.53 1xopA4 GLU 15 HB2 -0.20 0.09 0.06 -0.04 2.09 1.99 1xopA4 GLU 15 HB3 -0.32 -0.02 0.16 -0.04 1.99 1.77 1xopA4 GLU 15 HG2 -1.28 -0.02 -0.02 -0.04 2.34 0.97 1xopA4 GLU 15 HG3 -0.76 0.02 0.07 -0.04 2.34 1.63 1xopA4 GLY 16 H -0.09 0.21 -1.37 -0.55 8.43 6.63 1xopA4 GLY 16 HA2 -0.08 0.05 0.59 -0.51 4.01 4.06 1xopA4 GLY 16 HA3 -0.08 0.26 0.32 -0.51 4.01 4.00 1xopA4 MET 17 H -0.08 0.23 0.11 -0.55 8.47 8.19 1xopA4 MET 17 HA -0.03 0.14 0.40 -0.75 4.52 4.27 1xopA4 MET 17 HB2 0.01 -0.05 0.15 -0.04 2.15 2.22 1xopA4 MET 17 HB3 -0.00 0.09 0.11 -0.04 2.03 2.19 1xopA4 MET 17 HG2 0.06 0.21 0.18 -0.04 2.63 3.05 1xopA4 MET 17 HG3 0.09 -0.02 0.06 -0.04 2.56 2.64 1xopA4 MET 17 HE3 0.15 -0.02 -0.01 -0.04 2.10 2.18 1xopA4 ILE 18 H -0.13 0.35 0.31 -0.55 8.25 8.24 1xopA4 ILE 18 HA -0.05 0.10 0.52 -0.75 4.18 4.00 1xopA4 ILE 18 HB -0.36 -0.03 0.11 -0.04 1.89 1.57 1xopA4 ILE 18 HG12 -0.17 0.14 0.07 -0.04 1.49 1.49 1xopA4 ILE 18 HG13 -0.86 -0.04 -0.05 -0.04 1.21 0.22 1xopA4 ILE 18 HG23 -0.20 0.00 -0.05 -0.04 0.93 0.64 1xopA4 ILE 18 HD13 0.18 0.00 0.02 -0.04 0.88 1.04 1xopA4 ASP 19 H -0.10 0.08 -0.43 -0.55 8.40 7.40 1xopA4 ASP 19 HA -0.07 0.11 0.43 -0.75 4.63 4.35 1xopA4 ASP 19 HB2 -0.06 0.01 0.08 -0.04 2.71 2.69 1xopA4 ASP 19 HB3 -0.09 0.01 -0.00 -0.04 2.70 2.58 1xopA4 GLY 20 H -0.04 0.28 -0.97 -0.55 8.43 7.15 1xopA4 GLY 20 HA2 -0.02 0.06 0.11 -0.51 4.01 3.65 1xopA4 GLY 20 HA3 -0.02 0.12 0.11 -0.51 4.01 3.71