============================================================================= 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 9.066 5.666 2.271 -99.200 -91.000 PHE 9 1.000 1.761 -5.120 2.293 -99.200 -91.000 TRP 14 1.040 -8.433 2.641 1.364 -99.200 -91.000 TRP6 14 1.020 -8.087 4.379 -0.254 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA7 VAL 1 HA 0.01 -0.05 0.19 -0.75 4.13 3.51 1xopA7 VAL 1 HB 0.00 0.01 0.05 -0.04 2.12 2.14 1xopA7 VAL 1 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 1xopA7 VAL 1 HG23 -0.02 0.03 0.04 -0.04 0.95 0.96 1xopA7 LEU 2 H 0.01 0.17 0.16 -0.55 8.37 8.17 1xopA7 LEU 2 HA 0.07 0.24 0.84 -0.75 4.35 4.75 1xopA7 LEU 2 HB2 0.03 -0.03 0.10 -0.04 1.64 1.70 1xopA7 LEU 2 HB3 0.06 -0.18 0.10 -0.04 1.64 1.58 1xopA7 LEU 2 HG 0.03 -0.00 0.03 -0.04 1.64 1.65 1xopA7 LEU 2 HD13 0.04 0.05 0.06 -0.04 0.93 1.03 1xopA7 LEU 2 HD23 0.02 0.04 -0.16 -0.04 0.89 0.74 1xopA7 PHE 3 H 0.19 0.24 0.14 -0.55 8.34 8.37 1xopA7 PHE 3 HA 0.01 0.17 0.44 -0.75 4.62 4.49 1xopA7 PHE 3 HB2 0.01 0.08 0.09 -0.04 3.15 3.29 1xopA7 PHE 3 HB3 0.01 0.02 0.03 -0.04 3.06 3.09 1xopA7 PHE 3 HD2 0.01 0.00 -0.07 -0.04 7.28 7.19 1xopA7 PHE 3 HE2 0.01 0.04 -0.05 -0.04 7.38 7.35 1xopA7 PHE 3 HZ 0.01 0.05 -0.01 -0.04 7.32 7.33 1xopA7 GLY 4 H 0.10 0.10 -0.28 -0.55 8.43 7.80 1xopA7 GLY 4 HA2 0.10 0.11 0.23 -0.51 4.01 3.94 1xopA7 GLY 4 HA3 0.06 0.11 0.29 -0.51 4.01 3.96 1xopA7 ALA 5 H -0.03 0.24 -0.25 -0.55 8.40 7.82 1xopA7 ALA 5 HA 0.02 0.01 0.49 -0.75 4.34 4.11 1xopA7 ALA 5 HB3 -0.04 0.06 0.06 -0.04 1.41 1.46 1xopA7 ILE 6 H -0.25 0.49 -0.27 -0.55 8.25 7.67 1xopA7 ILE 6 HA -0.16 0.10 0.46 -0.75 4.18 3.83 1xopA7 ILE 6 HB -1.54 0.13 0.12 -0.04 1.89 0.55 1xopA7 ILE 6 HG12 -0.45 -0.05 0.07 -0.04 1.49 1.02 1xopA7 ILE 6 HG13 -0.73 0.01 0.03 -0.04 1.21 0.49 1xopA7 ILE 6 HG23 -0.42 0.00 0.07 -0.04 0.93 0.55 1xopA7 ILE 6 HD13 -0.19 0.00 -0.07 -0.04 0.88 0.58 1xopA7 ALA 7 H -0.05 0.06 -0.61 -0.55 8.40 7.26 1xopA7 ALA 7 HA 0.05 0.16 0.70 -0.75 4.34 4.50 1xopA7 ALA 7 HB3 0.10 0.04 0.08 -0.04 1.41 1.59 1xopA7 GLY 8 H 0.04 0.69 0.36 -0.55 8.43 8.98 1xopA7 GLY 8 HA2 0.07 0.02 0.26 -0.51 4.01 3.85 1xopA7 GLY 8 HA3 0.07 0.07 0.37 -0.51 4.01 4.00 1xopA7 PHE 9 H 0.17 0.65 -0.06 -0.55 8.34 8.55 1xopA7 PHE 9 HA 0.01 0.08 0.45 -0.75 4.62 4.41 1xopA7 PHE 9 HB2 -0.02 -0.03 0.08 -0.04 3.15 3.14 1xopA7 PHE 9 HB3 -0.03 0.08 0.01 -0.04 3.06 3.08 1xopA7 PHE 9 HD2 -0.01 -0.01 -0.07 -0.04 7.28 7.16 1xopA7 PHE 9 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.32 1xopA7 PHE 9 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1xopA7 ILE 10 H 0.07 0.40 -0.45 -0.55 8.25 7.72 1xopA7 ILE 10 HA -0.05 0.13 0.65 -0.75 4.18 4.15 1xopA7 ILE 10 HB 0.05 0.07 0.10 -0.04 1.89 2.07 1xopA7 ILE 10 HG12 0.06 -0.10 -0.25 -0.04 1.49 1.16 1xopA7 ILE 10 HG13 0.04 0.06 0.09 -0.04 1.21 1.36 1xopA7 ILE 10 HG23 0.01 -0.01 0.03 -0.04 0.93 0.92 1xopA7 ILE 10 HD13 0.08 -0.01 -0.12 -0.04 0.88 0.80 1xopA7 GLU 11 H 0.07 0.50 -0.01 -0.55 8.60 8.62 1xopA7 GLU 11 HA 0.31 0.06 0.44 -0.75 4.29 4.35 1xopA7 GLU 11 HB2 0.08 0.06 0.17 -0.04 2.09 2.36 1xopA7 GLU 11 HB3 0.13 0.01 0.04 -0.04 1.99 2.12 1xopA7 GLU 11 HG2 0.19 -0.00 0.01 -0.04 2.34 2.50 1xopA7 GLU 11 HG3 0.11 0.07 -0.00 -0.04 2.34 2.48 1xopA7 ASN 12 H 0.03 0.64 0.07 -0.55 8.53 8.72 1xopA7 ASN 12 HA -0.05 0.07 0.31 -0.75 4.76 4.34 1xopA7 ASN 12 HB2 -0.00 0.07 0.03 -0.04 2.88 2.94 1xopA7 ASN 12 HB3 -0.02 0.02 0.04 -0.04 2.79 2.78 1xopA7 ASN 12 HD21 0.04 0.52 0.19 -0.04 7.03 7.74 1xopA7 ASN 12 HD22 0.03 -0.07 0.02 -0.04 7.74 7.68 1xopA7 GLY 13 H -0.06 -0.11 -1.47 -0.55 8.43 6.24 1xopA7 GLY 13 HA2 -0.26 0.10 0.57 -0.51 4.01 3.92 1xopA7 GLY 13 HA3 -0.20 0.11 0.27 -0.51 4.01 3.68 1xopA7 TRP 14 H 0.19 0.69 0.05 -0.55 7.97 8.35 1xopA7 TRP 14 HA -0.05 0.04 0.48 -0.75 4.62 4.32 1xopA7 TRP 14 HB2 -0.04 0.03 0.19 -0.04 3.23 3.37 1xopA7 TRP 14 HB3 -0.04 0.11 0.33 -0.04 3.23 3.59 1xopA7 TRP 14 HD1 -0.03 -0.03 0.07 -0.04 7.22 7.19 1xopA7 TRP 14 HE1 -0.01 0.00 -0.00 -0.04 10.20 10.14 1xopA7 TRP 14 HE3 -0.02 0.01 0.09 -0.04 7.59 7.64 1xopA7 TRP 14 HZ2 -0.01 0.00 -0.00 -0.04 7.44 7.39 1xopA7 TRP 14 HZ3 -0.01 -0.02 0.01 -0.04 7.13 7.08 1xopA7 TRP 14 HH2 -0.00 -0.00 0.00 -0.04 7.19 7.14 1xopA7 GLU 15 H -0.07 0.78 0.05 -0.55 8.60 8.82 1xopA7 GLU 15 HA -0.45 -0.02 0.47 -0.75 4.29 3.55 1xopA7 GLU 15 HB2 -0.23 0.09 0.05 -0.04 2.09 1.97 1xopA7 GLU 15 HB3 -0.32 -0.01 0.16 -0.04 1.99 1.78 1xopA7 GLU 15 HG2 -1.15 -0.00 0.05 -0.04 2.34 1.20 1xopA7 GLU 15 HG3 -0.58 -0.01 0.02 -0.04 2.34 1.72 1xopA7 GLY 16 H -0.09 0.21 -1.41 -0.55 8.43 6.60 1xopA7 GLY 16 HA2 -0.08 0.06 0.49 -0.51 4.01 3.97 1xopA7 GLY 16 HA3 -0.08 0.22 0.31 -0.51 4.01 3.96 1xopA7 MET 17 H -0.07 0.22 0.13 -0.55 8.47 8.20 1xopA7 MET 17 HA -0.02 0.16 0.77 -0.75 4.52 4.68 1xopA7 MET 17 HB2 0.05 0.06 0.21 -0.04 2.15 2.44 1xopA7 MET 17 HB3 0.02 -0.05 0.09 -0.04 2.03 2.05 1xopA7 MET 17 HG2 -0.02 0.16 -0.29 -0.04 2.63 2.43 1xopA7 MET 17 HG3 0.01 -0.07 -0.02 -0.04 2.56 2.44 1xopA7 MET 17 HE3 -0.02 -0.00 -0.00 -0.04 2.10 2.03 1xopA7 ILE 18 H -0.08 0.46 0.35 -0.55 8.25 8.44 1xopA7 ILE 18 HA -0.02 0.10 0.47 -0.75 4.18 3.98 1xopA7 ILE 18 HB -0.30 -0.04 0.12 -0.04 1.89 1.63 1xopA7 ILE 18 HG12 0.05 0.11 0.11 -0.04 1.49 1.72 1xopA7 ILE 18 HG13 -0.35 -0.04 -0.02 -0.04 1.21 0.76 1xopA7 ILE 18 HG23 -0.14 0.00 -0.07 -0.04 0.93 0.68 1xopA7 ILE 18 HD13 0.19 0.00 0.03 -0.04 0.88 1.06 1xopA7 ASP 19 H -0.10 0.06 -0.35 -0.55 8.40 7.46 1xopA7 ASP 19 HA -0.06 0.14 0.52 -0.75 4.63 4.48 1xopA7 ASP 19 HB2 -0.07 0.01 0.07 -0.04 2.71 2.68 1xopA7 ASP 19 HB3 -0.11 -0.02 -0.03 -0.04 2.70 2.50 1xopA7 GLY 20 H -0.04 0.28 -0.91 -0.55 8.43 7.22 1xopA7 GLY 20 HA2 -0.03 0.07 -0.24 -0.51 4.01 3.31 1xopA7 GLY 20 HA3 -0.02 0.13 0.06 -0.51 4.01 3.67