============================================================================= 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 7.783 6.070 1.693 -99.200 -91.000 PHE 9 1.000 1.615 -3.782 3.988 -99.200 -91.000 TRP 14 1.040 -9.044 2.653 0.919 -99.200 -91.000 TRP6 14 1.020 -8.975 4.510 -0.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA23 VAL 1 HA -0.00 -0.07 0.20 -0.75 4.13 3.51 1xopA23 VAL 1 HB 0.00 0.01 0.02 -0.04 2.12 2.12 1xopA23 VAL 1 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 1xopA23 VAL 1 HG23 -0.00 0.01 0.03 -0.04 0.95 0.95 1xopA23 LEU 2 H 0.02 0.09 0.08 -0.55 8.37 8.01 1xopA23 LEU 2 HA 0.06 0.06 0.36 -0.75 4.35 4.08 1xopA23 LEU 2 HB2 0.04 0.19 -0.08 -0.04 1.64 1.75 1xopA23 LEU 2 HB3 0.07 -0.15 0.19 -0.04 1.64 1.72 1xopA23 LEU 2 HG 0.04 0.06 0.04 -0.04 1.64 1.74 1xopA23 LEU 2 HD13 0.06 0.00 0.10 -0.04 0.93 1.06 1xopA23 LEU 2 HD23 0.03 0.02 0.01 -0.04 0.89 0.91 1xopA23 PHE 3 H 0.20 0.22 0.17 -0.55 8.34 8.37 1xopA23 PHE 3 HA 0.02 0.09 0.36 -0.75 4.62 4.33 1xopA23 PHE 3 HB2 0.01 0.05 0.16 -0.04 3.15 3.32 1xopA23 PHE 3 HB3 0.02 0.05 0.12 -0.04 3.06 3.20 1xopA23 PHE 3 HD2 0.02 0.02 -0.03 -0.04 7.28 7.25 1xopA23 PHE 3 HE2 0.02 0.04 -0.00 -0.04 7.38 7.40 1xopA23 PHE 3 HZ 0.02 0.05 -0.02 -0.04 7.32 7.34 1xopA23 GLY 4 H 0.10 0.10 -0.31 -0.55 8.43 7.78 1xopA23 GLY 4 HA2 0.03 0.04 0.40 -0.51 4.01 3.97 1xopA23 GLY 4 HA3 0.04 0.12 0.28 -0.51 4.01 3.94 1xopA23 ALA 5 H -0.03 0.51 -0.38 -0.55 8.40 7.94 1xopA23 ALA 5 HA -0.01 0.06 0.64 -0.75 4.34 4.27 1xopA23 ALA 5 HB3 -0.02 0.06 0.01 -0.04 1.41 1.41 1xopA23 ILE 6 H -0.21 0.20 -0.18 -0.55 8.25 7.51 1xopA23 ILE 6 HA -0.11 0.11 0.50 -0.75 4.18 3.92 1xopA23 ILE 6 HB -1.06 0.07 0.21 -0.04 1.89 1.06 1xopA23 ILE 6 HG12 -0.13 0.06 -0.04 -0.04 1.49 1.34 1xopA23 ILE 6 HG13 -0.05 -0.03 -0.01 -0.04 1.21 1.08 1xopA23 ILE 6 HG23 -0.21 0.01 -0.05 -0.04 0.93 0.64 1xopA23 ILE 6 HD13 -0.07 0.01 -0.07 -0.04 0.88 0.71 1xopA23 ALA 7 H -0.49 0.56 -0.03 -0.55 8.40 7.89 1xopA23 ALA 7 HA -0.13 0.03 0.45 -0.75 4.34 3.94 1xopA23 ALA 7 HB3 -0.08 0.02 0.10 -0.04 1.41 1.40 1xopA23 GLY 8 H -0.05 0.55 -0.24 -0.55 8.43 8.15 1xopA23 GLY 8 HA2 0.02 -0.05 0.32 -0.51 4.01 3.79 1xopA23 GLY 8 HA3 0.02 0.15 0.37 -0.51 4.01 4.04 1xopA23 PHE 9 H 0.12 0.50 -0.48 -0.55 8.34 7.93 1xopA23 PHE 9 HA -0.01 0.04 0.43 -0.75 4.62 4.32 1xopA23 PHE 9 HB2 -0.04 0.03 0.08 -0.04 3.15 3.18 1xopA23 PHE 9 HB3 -0.06 0.17 0.13 -0.04 3.06 3.26 1xopA23 PHE 9 HD2 -0.02 0.02 -0.05 -0.04 7.28 7.18 1xopA23 PHE 9 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.30 1xopA23 PHE 9 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1xopA23 ILE 10 H 0.03 0.48 -0.14 -0.55 8.25 8.07 1xopA23 ILE 10 HA -0.12 0.09 0.73 -0.75 4.18 4.13 1xopA23 ILE 10 HB 0.02 0.07 0.14 -0.04 1.89 2.07 1xopA23 ILE 10 HG12 0.04 -0.02 0.01 -0.04 1.49 1.48 1xopA23 ILE 10 HG13 0.01 0.23 0.18 -0.04 1.21 1.58 1xopA23 ILE 10 HG23 -0.00 -0.02 0.01 -0.04 0.93 0.88 1xopA23 ILE 10 HD13 0.03 -0.03 -0.01 -0.04 0.88 0.83 1xopA23 GLU 11 H 0.02 0.52 -0.07 -0.55 8.60 8.52 1xopA23 GLU 11 HA 0.16 0.03 0.28 -0.75 4.29 4.01 1xopA23 GLU 11 HB2 0.03 0.05 0.15 -0.04 2.09 2.29 1xopA23 GLU 11 HB3 0.06 -0.00 0.03 -0.04 1.99 2.03 1xopA23 GLU 11 HG2 0.11 -0.02 -0.01 -0.04 2.34 2.37 1xopA23 GLU 11 HG3 0.06 0.09 -0.04 -0.04 2.34 2.40 1xopA23 ASN 12 H -0.00 0.79 0.11 -0.55 8.53 8.89 1xopA23 ASN 12 HA -0.06 0.13 0.41 -0.75 4.76 4.50 1xopA23 ASN 12 HB2 -0.00 0.10 0.04 -0.04 2.88 2.97 1xopA23 ASN 12 HB3 -0.03 -0.00 0.05 -0.04 2.79 2.77 1xopA23 ASN 12 HD21 -0.07 0.67 0.22 -0.04 7.03 7.81 1xopA23 ASN 12 HD22 -0.05 -0.11 0.05 -0.04 7.74 7.60 1xopA23 GLY 13 H -0.08 -0.05 -1.25 -0.55 8.43 6.50 1xopA23 GLY 13 HA2 -0.24 0.04 0.54 -0.51 4.01 3.84 1xopA23 GLY 13 HA3 -0.24 0.15 0.27 -0.51 4.01 3.68 1xopA23 TRP 14 H 0.15 0.65 -0.09 -0.55 7.97 8.13 1xopA23 TRP 14 HA -0.06 0.06 0.54 -0.75 4.62 4.40 1xopA23 TRP 14 HB2 -0.05 0.03 0.14 -0.04 3.23 3.31 1xopA23 TRP 14 HB3 -0.05 0.13 0.25 -0.04 3.23 3.52 1xopA23 TRP 14 HD1 -0.03 0.00 -0.01 -0.04 7.22 7.14 1xopA23 TRP 14 HE1 -0.02 0.07 -0.17 -0.04 10.20 10.04 1xopA23 TRP 14 HE3 -0.02 0.06 0.05 -0.04 7.59 7.63 1xopA23 TRP 14 HZ2 -0.01 0.07 -0.04 -0.04 7.44 7.42 1xopA23 TRP 14 HZ3 -0.01 0.00 0.01 -0.04 7.13 7.09 1xopA23 TRP 14 HH2 -0.01 0.03 -0.00 -0.04 7.19 7.17 1xopA23 GLU 15 H -0.04 0.85 0.11 -0.55 8.60 8.97 1xopA23 GLU 15 HA -0.44 -0.11 0.45 -0.75 4.29 3.43 1xopA23 GLU 15 HB2 -0.22 0.11 0.18 -0.04 2.09 2.13 1xopA23 GLU 15 HB3 -0.32 -0.01 0.18 -0.04 1.99 1.80 1xopA23 GLU 15 HG2 -0.85 0.08 0.09 -0.04 2.34 1.62 1xopA23 GLU 15 HG3 -0.58 0.02 0.06 -0.04 2.34 1.79 1xopA23 GLY 16 H -0.11 0.29 -0.16 -0.55 8.43 7.91 1xopA23 GLY 16 HA2 -0.07 -0.01 0.19 -0.51 4.01 3.61 1xopA23 GLY 16 HA3 -0.06 0.21 0.49 -0.51 4.01 4.14 1xopA23 MET 17 H -0.04 0.38 0.04 -0.55 8.47 8.31 1xopA23 MET 17 HA -0.02 0.14 0.86 -0.75 4.52 4.75 1xopA23 MET 17 HB2 -0.00 0.16 0.17 -0.04 2.15 2.43 1xopA23 MET 17 HB3 -0.00 -0.07 0.17 -0.04 2.03 2.09 1xopA23 MET 17 HG2 -0.05 0.10 0.05 -0.04 2.63 2.69 1xopA23 MET 17 HG3 -0.04 -0.06 0.06 -0.04 2.56 2.49 1xopA23 MET 17 HE3 0.00 -0.02 0.07 -0.04 2.10 2.11 1xopA23 ILE 18 H -0.04 0.07 0.17 -0.55 8.25 7.90 1xopA23 ILE 18 HA 0.02 0.15 0.86 -0.75 4.18 4.45 1xopA23 ILE 18 HB 0.16 -0.04 0.17 -0.04 1.89 2.13 1xopA23 ILE 18 HG12 0.08 0.05 -0.13 -0.04 1.49 1.44 1xopA23 ILE 18 HG13 0.08 -0.04 -0.21 -0.04 1.21 1.00 1xopA23 ILE 18 HG23 0.16 0.03 -0.06 -0.04 0.93 1.03 1xopA23 ILE 18 HD13 0.23 -0.03 0.01 -0.04 0.88 1.05 1xopA23 ASP 19 H -0.21 0.31 0.19 -0.55 8.40 8.14 1xopA23 ASP 19 HA -0.48 -0.12 0.31 -0.75 4.63 3.59 1xopA23 ASP 19 HB2 -0.12 0.21 0.08 -0.04 2.71 2.85 1xopA23 ASP 19 HB3 -0.18 -0.03 0.04 -0.04 2.70 2.49 1xopA23 GLY 20 H -0.55 0.05 -0.00 -0.55 8.43 7.38 1xopA23 GLY 20 HA2 -0.06 0.11 0.15 -0.51 4.01 3.70 1xopA23 GLY 20 HA3 0.05 0.15 0.25 -0.51 4.01 3.95