============================================================================= 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 7.232 7.135 0.277 -99.200 -91.000 PHE 9 1.000 2.700 -4.616 3.140 -99.200 -91.000 TRP 14 1.040 -7.497 1.674 1.662 -99.200 -91.000 TRP6 14 1.020 -6.034 3.286 0.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA14 VAL 1 HA -0.00 -0.07 0.21 -0.75 4.13 3.51 1xopA14 VAL 1 HB 0.01 -0.00 -0.03 -0.04 2.12 2.06 1xopA14 VAL 1 HG13 -0.01 -0.00 -0.04 -0.04 0.97 0.87 1xopA14 VAL 1 HG23 -0.02 0.01 0.02 -0.04 0.95 0.92 1xopA14 LEU 2 H 0.01 0.15 0.19 -0.55 8.37 8.18 1xopA14 LEU 2 HA 0.07 0.26 0.74 -0.75 4.35 4.66 1xopA14 LEU 2 HB2 0.03 -0.04 0.08 -0.04 1.64 1.67 1xopA14 LEU 2 HB3 0.07 -0.09 0.12 -0.04 1.64 1.69 1xopA14 LEU 2 HG 0.03 0.00 0.02 -0.04 1.64 1.65 1xopA14 LEU 2 HD13 0.04 0.06 0.08 -0.04 0.93 1.07 1xopA14 LEU 2 HD23 0.02 0.05 -0.22 -0.04 0.89 0.70 1xopA14 PHE 3 H 0.20 0.29 0.15 -0.55 8.34 8.42 1xopA14 PHE 3 HA 0.02 0.08 0.27 -0.75 4.62 4.24 1xopA14 PHE 3 HB2 0.02 0.08 0.13 -0.04 3.15 3.33 1xopA14 PHE 3 HB3 0.02 0.04 0.09 -0.04 3.06 3.17 1xopA14 PHE 3 HD2 0.02 0.01 -0.07 -0.04 7.28 7.21 1xopA14 PHE 3 HE2 0.03 0.04 -0.04 -0.04 7.38 7.37 1xopA14 PHE 3 HZ 0.03 0.05 -0.05 -0.04 7.32 7.32 1xopA14 GLY 4 H 0.10 0.10 -0.37 -0.55 8.43 7.71 1xopA14 GLY 4 HA2 0.01 0.09 0.41 -0.51 4.01 4.01 1xopA14 GLY 4 HA3 0.03 0.11 0.27 -0.51 4.01 3.91 1xopA14 ALA 5 H -0.04 0.51 -0.23 -0.55 8.40 8.10 1xopA14 ALA 5 HA -0.01 0.10 0.75 -0.75 4.34 4.43 1xopA14 ALA 5 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 1xopA14 ILE 6 H -0.16 0.21 -0.01 -0.55 8.25 7.73 1xopA14 ILE 6 HA -0.09 0.10 0.29 -0.75 4.18 3.72 1xopA14 ILE 6 HB -0.62 0.02 0.10 -0.04 1.89 1.35 1xopA14 ILE 6 HG12 -0.04 0.04 -0.04 -0.04 1.49 1.40 1xopA14 ILE 6 HG13 -0.06 0.03 -0.08 -0.04 1.21 1.06 1xopA14 ILE 6 HG23 -0.05 0.02 0.04 -0.04 0.93 0.90 1xopA14 ILE 6 HD13 0.11 0.01 -0.12 -0.04 0.88 0.83 1xopA14 ALA 7 H -0.33 0.10 -0.68 -0.55 8.40 6.94 1xopA14 ALA 7 HA -0.14 0.16 0.79 -0.75 4.34 4.40 1xopA14 ALA 7 HB3 -0.22 0.01 0.03 -0.04 1.41 1.19 1xopA14 GLY 8 H -0.07 0.40 -0.07 -0.55 8.43 8.15 1xopA14 GLY 8 HA2 -0.02 -0.02 0.32 -0.51 4.01 3.77 1xopA14 GLY 8 HA3 -0.00 0.21 0.49 -0.51 4.01 4.20 1xopA14 PHE 9 H 0.12 0.65 -0.10 -0.55 8.34 8.45 1xopA14 PHE 9 HA -0.03 0.06 0.50 -0.75 4.62 4.38 1xopA14 PHE 9 HB2 -0.04 -0.04 0.09 -0.04 3.15 3.12 1xopA14 PHE 9 HB3 -0.04 0.10 -0.01 -0.04 3.06 3.07 1xopA14 PHE 9 HD2 -0.02 -0.00 -0.08 -0.04 7.28 7.14 1xopA14 PHE 9 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.32 1xopA14 PHE 9 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 1xopA14 ILE 10 H 0.03 0.41 -0.41 -0.55 8.25 7.73 1xopA14 ILE 10 HA -0.05 0.13 0.64 -0.75 4.18 4.14 1xopA14 ILE 10 HB 0.10 0.06 0.09 -0.04 1.89 2.10 1xopA14 ILE 10 HG12 0.01 -0.05 -0.10 -0.04 1.49 1.31 1xopA14 ILE 10 HG13 0.02 0.01 0.12 -0.04 1.21 1.33 1xopA14 ILE 10 HG23 0.10 -0.01 0.01 -0.04 0.93 0.98 1xopA14 ILE 10 HD13 0.10 -0.01 -0.09 -0.04 0.88 0.84 1xopA14 GLU 11 H 0.01 0.45 -0.05 -0.55 8.60 8.46 1xopA14 GLU 11 HA -0.07 0.06 0.38 -0.75 4.29 3.91 1xopA14 GLU 11 HB2 -0.08 0.05 0.21 -0.04 2.09 2.23 1xopA14 GLU 11 HB3 -0.23 0.00 0.06 -0.04 1.99 1.78 1xopA14 GLU 11 HG2 0.16 -0.00 0.00 -0.04 2.34 2.46 1xopA14 GLU 11 HG3 0.12 0.09 -0.02 -0.04 2.34 2.48 1xopA14 ASN 12 H -0.15 0.71 0.16 -0.55 8.53 8.71 1xopA14 ASN 12 HA -0.27 0.01 0.41 -0.75 4.76 4.15 1xopA14 ASN 12 HB2 -0.12 -0.03 0.11 -0.04 2.88 2.80 1xopA14 ASN 12 HB3 -0.10 0.10 0.08 -0.04 2.79 2.83 1xopA14 ASN 12 HD21 -0.15 -0.01 -0.01 -0.04 7.03 6.82 1xopA14 ASN 12 HD22 -0.09 0.01 0.00 -0.04 7.74 7.63 1xopA14 GLY 13 H -0.21 -0.06 -1.26 -0.55 8.43 6.36 1xopA14 GLY 13 HA2 -0.33 0.00 0.39 -0.51 4.01 3.56 1xopA14 GLY 13 HA3 -0.30 0.14 0.30 -0.51 4.01 3.64 1xopA14 TRP 14 H -0.11 0.29 -0.42 -0.55 7.97 7.18 1xopA14 TRP 14 HA -0.07 0.17 0.83 -0.75 4.62 4.79 1xopA14 TRP 14 HB2 -0.05 -0.01 0.10 -0.04 3.23 3.23 1xopA14 TRP 14 HB3 -0.07 0.10 -0.01 -0.04 3.23 3.21 1xopA14 TRP 14 HD1 -0.03 -0.06 -0.19 -0.04 7.22 6.91 1xopA14 TRP 14 HE1 -0.02 -0.04 -0.07 -0.04 10.20 10.03 1xopA14 TRP 14 HE3 -0.05 0.25 0.03 -0.04 7.59 7.77 1xopA14 TRP 14 HZ2 -0.01 -0.01 -0.00 -0.04 7.44 7.37 1xopA14 TRP 14 HZ3 -0.02 -0.05 -0.04 -0.04 7.13 6.98 1xopA14 TRP 14 HH2 -0.01 -0.02 0.00 -0.04 7.19 7.12 1xopA14 GLU 15 H -1.08 0.78 0.28 -0.55 8.60 8.04 1xopA14 GLU 15 HA -0.75 0.01 0.14 -0.75 4.29 2.93 1xopA14 GLU 15 HB2 -2.39 0.03 0.15 -0.04 2.09 -0.16 1xopA14 GLU 15 HB3 -0.81 0.01 0.06 -0.04 1.99 1.21 1xopA14 GLU 15 HG2 -0.46 -0.01 0.05 -0.04 2.34 1.87 1xopA14 GLU 15 HG3 -0.33 -0.01 0.14 -0.04 2.34 2.10 1xopA14 GLY 16 H -0.24 0.27 -0.91 -0.55 8.43 7.01 1xopA14 GLY 16 HA2 -0.12 0.11 0.79 -0.51 4.01 4.28 1xopA14 GLY 16 HA3 -0.11 0.08 0.29 -0.51 4.01 3.75 1xopA14 MET 17 H -0.06 0.53 0.25 -0.55 8.47 8.63 1xopA14 MET 17 HA -0.01 0.18 0.68 -0.75 4.52 4.62 1xopA14 MET 17 HB2 0.07 0.08 0.10 -0.04 2.15 2.36 1xopA14 MET 17 HB3 0.03 -0.01 0.12 -0.04 2.03 2.12 1xopA14 MET 17 HG2 -0.01 -0.01 -0.07 -0.04 2.63 2.50 1xopA14 MET 17 HG3 0.02 0.01 0.01 -0.04 2.56 2.56 1xopA14 MET 17 HE3 0.00 -0.01 0.02 -0.04 2.10 2.08 1xopA14 ILE 18 H 0.01 0.04 -0.02 -0.55 8.25 7.73 1xopA14 ILE 18 HA 0.07 0.14 0.44 -0.75 4.18 4.08 1xopA14 ILE 18 HB 0.07 -0.02 0.01 -0.04 1.89 1.92 1xopA14 ILE 18 HG12 0.27 0.03 -0.05 -0.04 1.49 1.71 1xopA14 ILE 18 HG13 0.55 -0.02 -0.05 -0.04 1.21 1.64 1xopA14 ILE 18 HG23 0.12 -0.01 -0.05 -0.04 0.93 0.95 1xopA14 ILE 18 HD13 0.19 0.02 -0.08 -0.04 0.88 0.97 1xopA14 ASP 19 H -0.01 0.06 -0.26 -0.55 8.40 7.65 1xopA14 ASP 19 HA 0.01 0.04 0.42 -0.75 4.63 4.34 1xopA14 ASP 19 HB2 -0.02 0.01 0.02 -0.04 2.71 2.68 1xopA14 ASP 19 HB3 -0.02 0.08 -0.05 -0.04 2.70 2.68 1xopA14 GLY 20 H 0.00 0.04 0.07 -0.55 8.43 7.99 1xopA14 GLY 20 HA2 0.00 0.14 0.14 -0.51 4.01 3.78 1xopA14 GLY 20 HA3 0.01 0.10 0.24 -0.51 4.01 3.84