============================================================================= 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 7.777 6.029 1.924 -99.200 -91.000 PHE 9 1.000 1.819 -3.883 3.855 -99.200 -91.000 TRP 14 1.040 -9.076 2.049 1.613 -99.200 -91.000 TRP6 14 1.020 -9.441 3.770 -0.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA24 VAL 1 HA -0.01 -0.00 0.16 -0.75 4.13 3.53 1xopA24 VAL 1 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 1xopA24 VAL 1 HG13 -0.01 0.00 0.06 -0.04 0.97 0.98 1xopA24 VAL 1 HG23 -0.00 0.02 0.03 -0.04 0.95 0.96 1xopA24 LEU 2 H 0.02 0.10 0.09 -0.55 8.37 8.04 1xopA24 LEU 2 HA 0.06 0.08 0.36 -0.75 4.35 4.09 1xopA24 LEU 2 HB2 0.05 0.21 0.09 -0.04 1.64 1.95 1xopA24 LEU 2 HB3 0.08 -0.16 0.26 -0.04 1.64 1.79 1xopA24 LEU 2 HG 0.04 0.01 0.08 -0.04 1.64 1.73 1xopA24 LEU 2 HD13 0.02 0.02 -0.12 -0.04 0.93 0.81 1xopA24 LEU 2 HD23 0.04 0.01 0.04 -0.04 0.89 0.94 1xopA24 PHE 3 H 0.20 0.22 0.18 -0.55 8.34 8.38 1xopA24 PHE 3 HA 0.02 0.08 0.59 -0.75 4.62 4.55 1xopA24 PHE 3 HB2 0.01 0.05 0.17 -0.04 3.15 3.34 1xopA24 PHE 3 HB3 0.02 0.06 0.11 -0.04 3.06 3.20 1xopA24 PHE 3 HD2 0.02 0.02 -0.03 -0.04 7.28 7.25 1xopA24 PHE 3 HE2 0.02 0.04 0.00 -0.04 7.38 7.41 1xopA24 PHE 3 HZ 0.03 0.05 -0.02 -0.04 7.32 7.34 1xopA24 GLY 4 H 0.11 0.07 -0.29 -0.55 8.43 7.78 1xopA24 GLY 4 HA2 0.07 0.02 0.42 -0.51 4.01 4.01 1xopA24 GLY 4 HA3 0.05 0.15 0.29 -0.51 4.01 3.99 1xopA24 ALA 5 H -0.02 0.48 -0.49 -0.55 8.40 7.82 1xopA24 ALA 5 HA -0.01 0.08 0.64 -0.75 4.34 4.29 1xopA24 ALA 5 HB3 -0.03 0.06 0.00 -0.04 1.41 1.41 1xopA24 ILE 6 H -0.21 0.21 -0.17 -0.55 8.25 7.52 1xopA24 ILE 6 HA -0.13 0.11 0.49 -0.75 4.18 3.89 1xopA24 ILE 6 HB -1.28 0.07 0.23 -0.04 1.89 0.87 1xopA24 ILE 6 HG12 -0.19 0.05 0.04 -0.04 1.49 1.35 1xopA24 ILE 6 HG13 -0.19 -0.02 0.02 -0.04 1.21 0.99 1xopA24 ILE 6 HG23 -0.36 0.01 -0.05 -0.04 0.93 0.48 1xopA24 ILE 6 HD13 -0.10 0.01 -0.04 -0.04 0.88 0.70 1xopA24 ALA 7 H -0.43 0.59 -0.04 -0.55 8.40 7.98 1xopA24 ALA 7 HA -0.07 0.02 0.42 -0.75 4.34 3.96 1xopA24 ALA 7 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 1xopA24 GLY 8 H -0.02 0.56 -0.27 -0.55 8.43 8.16 1xopA24 GLY 8 HA2 0.02 -0.05 0.36 -0.51 4.01 3.83 1xopA24 GLY 8 HA3 0.03 0.15 0.36 -0.51 4.01 4.04 1xopA24 PHE 9 H 0.12 0.52 -0.44 -0.55 8.34 7.99 1xopA24 PHE 9 HA -0.02 0.04 0.44 -0.75 4.62 4.33 1xopA24 PHE 9 HB2 -0.04 0.01 0.08 -0.04 3.15 3.16 1xopA24 PHE 9 HB3 -0.06 0.15 0.13 -0.04 3.06 3.23 1xopA24 PHE 9 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.18 1xopA24 PHE 9 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 1xopA24 PHE 9 HZ -0.00 -0.01 0.01 -0.04 7.32 7.28 1xopA24 ILE 10 H 0.02 0.46 -0.18 -0.55 8.25 7.99 1xopA24 ILE 10 HA -0.11 0.11 0.80 -0.75 4.18 4.23 1xopA24 ILE 10 HB 0.03 0.07 0.15 -0.04 1.89 2.09 1xopA24 ILE 10 HG12 0.03 -0.00 -0.04 -0.04 1.49 1.44 1xopA24 ILE 10 HG13 -0.00 0.19 0.08 -0.04 1.21 1.44 1xopA24 ILE 10 HG23 0.02 -0.02 0.02 -0.04 0.93 0.91 1xopA24 ILE 10 HD13 0.04 -0.03 -0.03 -0.04 0.88 0.82 1xopA24 GLU 11 H 0.01 0.57 -0.00 -0.55 8.60 8.64 1xopA24 GLU 11 HA 0.11 0.02 0.36 -0.75 4.29 4.02 1xopA24 GLU 11 HB2 0.02 0.08 0.24 -0.04 2.09 2.40 1xopA24 GLU 11 HB3 0.02 -0.00 0.07 -0.04 1.99 2.04 1xopA24 GLU 11 HG2 0.07 -0.03 0.01 -0.04 2.34 2.35 1xopA24 GLU 11 HG3 0.05 0.05 -0.02 -0.04 2.34 2.39 1xopA24 ASN 12 H -0.02 0.73 0.12 -0.55 8.53 8.81 1xopA24 ASN 12 HA -0.09 0.02 0.37 -0.75 4.76 4.30 1xopA24 ASN 12 HB2 -0.01 0.09 0.05 -0.04 2.88 2.96 1xopA24 ASN 12 HB3 -0.04 0.02 0.01 -0.04 2.79 2.74 1xopA24 ASN 12 HD21 -0.10 0.55 0.11 -0.04 7.03 7.55 1xopA24 ASN 12 HD22 -0.07 -0.09 0.04 -0.04 7.74 7.58 1xopA24 GLY 13 H -0.10 -0.10 -1.44 -0.55 8.43 6.24 1xopA24 GLY 13 HA2 -0.33 0.05 0.58 -0.51 4.01 3.80 1xopA24 GLY 13 HA3 -0.27 0.12 0.28 -0.51 4.01 3.63 1xopA24 TRP 14 H 0.13 0.68 -0.01 -0.55 7.97 8.23 1xopA24 TRP 14 HA -0.07 0.07 0.62 -0.75 4.62 4.50 1xopA24 TRP 14 HB2 -0.05 -0.00 0.14 -0.04 3.23 3.28 1xopA24 TRP 14 HB3 -0.05 0.10 0.24 -0.04 3.23 3.48 1xopA24 TRP 14 HD1 -0.04 0.03 0.07 -0.04 7.22 7.25 1xopA24 TRP 14 HE1 -0.02 -0.03 -0.05 -0.04 10.20 10.06 1xopA24 TRP 14 HE3 -0.02 0.05 0.04 -0.04 7.59 7.62 1xopA24 TRP 14 HZ2 -0.01 -0.05 -0.01 -0.04 7.44 7.33 1xopA24 TRP 14 HZ3 -0.01 -0.00 0.00 -0.04 7.13 7.08 1xopA24 TRP 14 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.13 1xopA24 GLU 15 H -0.11 0.80 0.17 -0.55 8.60 8.92 1xopA24 GLU 15 HA -0.58 -0.05 0.45 -0.75 4.29 3.36 1xopA24 GLU 15 HB2 -0.20 0.07 0.07 -0.04 2.09 1.99 1xopA24 GLU 15 HB3 -0.31 -0.04 0.19 -0.04 1.99 1.79 1xopA24 GLU 15 HG2 -1.08 -0.06 0.01 -0.04 2.34 1.17 1xopA24 GLU 15 HG3 -0.55 0.06 0.09 -0.04 2.34 1.90 1xopA24 GLY 16 H -0.14 0.52 -1.11 -0.55 8.43 7.16 1xopA24 GLY 16 HA2 -0.08 0.09 0.69 -0.51 4.01 4.20 1xopA24 GLY 16 HA3 -0.07 0.14 0.32 -0.51 4.01 3.89 1xopA24 MET 17 H -0.16 0.17 -0.66 -0.55 8.47 7.27 1xopA24 MET 17 HA -0.14 -0.02 0.20 -0.75 4.52 3.81 1xopA24 MET 17 HB2 -0.07 -0.04 -0.23 -0.04 2.15 1.77 1xopA24 MET 17 HB3 -0.05 0.08 0.13 -0.04 2.03 2.15 1xopA24 MET 17 HG2 -0.08 -0.04 0.02 -0.04 2.63 2.49 1xopA24 MET 17 HG3 -0.05 -0.03 0.01 -0.04 2.56 2.44 1xopA24 MET 17 HE3 -0.03 -0.01 0.05 -0.04 2.10 2.07 1xopA24 ILE 18 H -0.14 0.11 -0.25 -0.55 8.25 7.42 1xopA24 ILE 18 HA 0.01 0.11 0.62 -0.75 4.18 4.16 1xopA24 ILE 18 HB 0.10 0.08 0.19 -0.04 1.89 2.22 1xopA24 ILE 18 HG12 0.04 -0.03 0.03 -0.04 1.49 1.49 1xopA24 ILE 18 HG13 0.00 0.04 -0.01 -0.04 1.21 1.20 1xopA24 ILE 18 HG23 0.20 -0.04 -0.09 -0.04 0.93 0.96 1xopA24 ILE 18 HD13 0.11 -0.02 0.11 -0.04 0.88 1.04 1xopA24 ASP 19 H -0.25 0.01 -0.06 -0.55 8.40 7.55 1xopA24 ASP 19 HA 0.19 0.02 0.17 -0.75 4.63 4.25 1xopA24 ASP 19 HB2 -0.42 0.01 0.03 -0.04 2.71 2.29 1xopA24 ASP 19 HB3 -0.30 0.01 -0.03 -0.04 2.70 2.33 1xopA24 GLY 20 H 0.09 0.05 0.05 -0.55 8.43 8.08 1xopA24 GLY 20 HA2 0.00 0.18 0.41 -0.51 4.01 4.10 1xopA24 GLY 20 HA3 0.02 0.09 0.19 -0.51 4.01 3.80