============================================================================= 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 7.565 6.950 0.568 -99.200 -91.000 PHE 9 1.000 2.051 -4.373 3.310 -99.200 -91.000 TRP 14 1.040 -8.361 2.486 2.011 -99.200 -91.000 TRP6 14 1.020 -8.316 4.472 0.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA19 VAL 1 HA -0.01 -0.05 0.19 -0.75 4.13 3.50 1xopA19 VAL 1 HB -0.01 0.03 0.05 -0.04 2.12 2.16 1xopA19 VAL 1 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 1xopA19 VAL 1 HG23 0.00 -0.00 0.04 -0.04 0.95 0.95 1xopA19 LEU 2 H 0.02 0.09 0.08 -0.55 8.37 8.00 1xopA19 LEU 2 HA 0.06 0.05 0.36 -0.75 4.35 4.07 1xopA19 LEU 2 HB2 0.04 0.22 -0.00 -0.04 1.64 1.85 1xopA19 LEU 2 HB3 0.07 -0.14 0.20 -0.04 1.64 1.73 1xopA19 LEU 2 HG 0.04 0.05 0.03 -0.04 1.64 1.72 1xopA19 LEU 2 HD13 0.05 0.00 0.09 -0.04 0.93 1.03 1xopA19 LEU 2 HD23 0.02 0.02 -0.02 -0.04 0.89 0.88 1xopA19 PHE 3 H 0.19 0.22 0.16 -0.55 8.34 8.36 1xopA19 PHE 3 HA 0.01 0.08 0.34 -0.75 4.62 4.29 1xopA19 PHE 3 HB2 0.01 0.04 0.15 -0.04 3.15 3.31 1xopA19 PHE 3 HB3 0.01 0.05 0.11 -0.04 3.06 3.19 1xopA19 PHE 3 HD2 0.01 0.01 -0.06 -0.04 7.28 7.21 1xopA19 PHE 3 HE2 0.02 0.04 -0.03 -0.04 7.38 7.37 1xopA19 PHE 3 HZ 0.01 0.05 -0.04 -0.04 7.32 7.31 1xopA19 GLY 4 H 0.10 0.10 -0.32 -0.55 8.43 7.76 1xopA19 GLY 4 HA2 0.04 0.05 0.39 -0.51 4.01 3.98 1xopA19 GLY 4 HA3 0.04 0.12 0.28 -0.51 4.01 3.94 1xopA19 ALA 5 H -0.03 0.51 -0.36 -0.55 8.40 7.97 1xopA19 ALA 5 HA 0.00 0.04 0.69 -0.75 4.34 4.32 1xopA19 ALA 5 HB3 -0.02 0.05 0.02 -0.04 1.41 1.42 1xopA19 ILE 6 H -0.20 0.22 -0.12 -0.55 8.25 7.61 1xopA19 ILE 6 HA -0.13 0.10 0.40 -0.75 4.18 3.79 1xopA19 ILE 6 HB -0.83 0.03 0.15 -0.04 1.89 1.19 1xopA19 ILE 6 HG12 -0.09 0.11 -0.11 -0.04 1.49 1.35 1xopA19 ILE 6 HG13 -0.00 -0.04 -0.06 -0.04 1.21 1.07 1xopA19 ILE 6 HG23 -0.16 0.01 -0.02 -0.04 0.93 0.71 1xopA19 ILE 6 HD13 -0.06 0.01 -0.07 -0.04 0.88 0.71 1xopA19 ALA 7 H -0.45 0.42 -0.25 -0.55 8.40 7.57 1xopA19 ALA 7 HA -0.16 0.09 0.65 -0.75 4.34 4.17 1xopA19 ALA 7 HB3 -0.13 0.00 0.08 -0.04 1.41 1.32 1xopA19 GLY 8 H -0.05 0.52 -0.10 -0.55 8.43 8.25 1xopA19 GLY 8 HA2 0.02 -0.05 0.18 -0.51 4.01 3.66 1xopA19 GLY 8 HA3 0.03 0.20 0.43 -0.51 4.01 4.15 1xopA19 PHE 9 H 0.13 0.67 -0.22 -0.55 8.34 8.37 1xopA19 PHE 9 HA -0.01 0.05 0.47 -0.75 4.62 4.37 1xopA19 PHE 9 HB2 -0.03 0.02 0.09 -0.04 3.15 3.18 1xopA19 PHE 9 HB3 -0.04 0.08 0.04 -0.04 3.06 3.10 1xopA19 PHE 9 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.15 1xopA19 PHE 9 HE2 -0.00 -0.00 -0.03 -0.04 7.38 7.30 1xopA19 PHE 9 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 1xopA19 ILE 10 H 0.07 0.50 -0.17 -0.55 8.25 8.10 1xopA19 ILE 10 HA -0.05 0.07 0.57 -0.75 4.18 4.02 1xopA19 ILE 10 HB 0.02 0.08 0.13 -0.04 1.89 2.08 1xopA19 ILE 10 HG12 0.10 -0.07 0.04 -0.04 1.49 1.51 1xopA19 ILE 10 HG13 0.05 0.18 0.13 -0.04 1.21 1.53 1xopA19 ILE 10 HG23 -0.01 -0.02 0.04 -0.04 0.93 0.90 1xopA19 ILE 10 HD13 -0.00 -0.03 0.10 -0.04 0.88 0.91 1xopA19 GLU 11 H 0.03 0.32 -0.28 -0.55 8.60 8.12 1xopA19 GLU 11 HA 0.21 0.05 0.36 -0.75 4.29 4.15 1xopA19 GLU 11 HB2 0.04 0.05 0.11 -0.04 2.09 2.26 1xopA19 GLU 11 HB3 0.08 0.01 0.01 -0.04 1.99 2.04 1xopA19 GLU 11 HG2 0.13 -0.01 -0.03 -0.04 2.34 2.39 1xopA19 GLU 11 HG3 0.06 0.10 -0.08 -0.04 2.34 2.38 1xopA19 ASN 12 H -0.00 0.75 0.12 -0.55 8.53 8.84 1xopA19 ASN 12 HA -0.04 0.05 0.33 -0.75 4.76 4.35 1xopA19 ASN 12 HB2 -0.01 -0.01 0.12 -0.04 2.88 2.94 1xopA19 ASN 12 HB3 -0.05 0.05 -0.01 -0.04 2.79 2.74 1xopA19 ASN 12 HD21 -0.06 0.01 0.10 -0.04 7.03 7.04 1xopA19 ASN 12 HD22 -0.04 0.00 0.02 -0.04 7.74 7.68 1xopA19 GLY 13 H -0.12 0.03 -0.95 -0.55 8.43 6.84 1xopA19 GLY 13 HA2 -0.22 0.04 0.47 -0.51 4.01 3.79 1xopA19 GLY 13 HA3 -0.24 0.12 0.30 -0.51 4.01 3.68 1xopA19 TRP 14 H 0.17 0.65 -0.01 -0.55 7.97 8.24 1xopA19 TRP 14 HA -0.06 0.03 0.46 -0.75 4.62 4.30 1xopA19 TRP 14 HB2 -0.05 0.04 0.19 -0.04 3.23 3.37 1xopA19 TRP 14 HB3 -0.05 0.05 0.30 -0.04 3.23 3.49 1xopA19 TRP 14 HD1 -0.03 -0.00 0.06 -0.04 7.22 7.20 1xopA19 TRP 14 HE1 -0.02 -0.00 -0.01 -0.04 10.20 10.13 1xopA19 TRP 14 HE3 -0.02 0.02 0.04 -0.04 7.59 7.59 1xopA19 TRP 14 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.38 1xopA19 TRP 14 HZ3 -0.01 -0.02 0.00 -0.04 7.13 7.07 1xopA19 TRP 14 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.13 1xopA19 GLU 15 H -0.02 0.74 0.08 -0.55 8.60 8.86 1xopA19 GLU 15 HA -0.50 -0.00 0.27 -0.75 4.29 3.30 1xopA19 GLU 15 HB2 -0.18 0.10 0.08 -0.04 2.09 2.05 1xopA19 GLU 15 HB3 -0.32 -0.03 0.16 -0.04 1.99 1.76 1xopA19 GLU 15 HG2 -1.35 -0.02 -0.02 -0.04 2.34 0.91 1xopA19 GLU 15 HG3 -0.52 0.01 0.09 -0.04 2.34 1.88 1xopA19 GLY 16 H -0.09 0.09 -1.14 -0.55 8.43 6.75 1xopA19 GLY 16 HA2 -0.08 0.14 0.79 -0.51 4.01 4.36 1xopA19 GLY 16 HA3 -0.07 0.13 0.34 -0.51 4.01 3.91 1xopA19 MET 17 H -0.05 0.30 0.12 -0.55 8.47 8.29 1xopA19 MET 17 HA -0.03 0.13 0.78 -0.75 4.52 4.65 1xopA19 MET 17 HB2 0.03 0.07 0.17 -0.04 2.15 2.38 1xopA19 MET 17 HB3 0.01 -0.08 0.14 -0.04 2.03 2.05 1xopA19 MET 17 HG2 -0.04 0.12 -0.08 -0.04 2.63 2.59 1xopA19 MET 17 HG3 -0.02 -0.08 0.02 -0.04 2.56 2.43 1xopA19 MET 17 HE3 -0.03 -0.02 -0.03 -0.04 2.10 1.98 1xopA19 ILE 18 H -0.10 0.37 0.26 -0.55 8.25 8.23 1xopA19 ILE 18 HA -0.02 0.05 0.70 -0.75 4.18 4.16 1xopA19 ILE 18 HB -0.30 -0.03 0.13 -0.04 1.89 1.65 1xopA19 ILE 18 HG12 -0.07 0.10 0.07 -0.04 1.49 1.55 1xopA19 ILE 18 HG13 -0.70 -0.06 -0.04 -0.04 1.21 0.37 1xopA19 ILE 18 HG23 -0.17 -0.02 -0.11 -0.04 0.93 0.59 1xopA19 ILE 18 HD13 0.17 -0.01 0.03 -0.04 0.88 1.03 1xopA19 ASP 19 H -0.12 0.25 -0.15 -0.55 8.40 7.83 1xopA19 ASP 19 HA -0.05 0.15 0.50 -0.75 4.63 4.47 1xopA19 ASP 19 HB2 -0.07 0.06 -0.32 -0.04 2.71 2.34 1xopA19 ASP 19 HB3 -0.10 0.01 -0.11 -0.04 2.70 2.45 1xopA19 GLY 20 H -0.05 0.12 0.01 -0.55 8.43 7.96 1xopA19 GLY 20 HA2 -0.04 -0.00 0.18 -0.51 4.01 3.64 1xopA19 GLY 20 HA3 -0.06 0.16 0.27 -0.51 4.01 3.87