============================================================================= 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 5.889 7.083 -1.811 -99.200 -91.000 PHE 9 1.000 2.639 -4.128 3.257 -99.200 -91.000 TRP 14 1.040 -7.770 2.026 2.703 -99.200 -91.000 TRP6 14 1.020 -7.364 4.237 1.862 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA18 VAL 1 HA -0.01 -0.02 0.18 -0.75 4.13 3.53 1xopA18 VAL 1 HB -0.01 0.05 0.07 -0.04 2.12 2.19 1xopA18 VAL 1 HG13 0.01 -0.02 0.05 -0.04 0.97 0.98 1xopA18 VAL 1 HG23 0.01 -0.02 0.04 -0.04 0.95 0.95 1xopA18 LEU 2 H 0.03 0.10 0.09 -0.55 8.37 8.05 1xopA18 LEU 2 HA 0.08 0.08 0.37 -0.75 4.35 4.12 1xopA18 LEU 2 HB2 0.05 0.20 0.24 -0.04 1.64 2.10 1xopA18 LEU 2 HB3 0.08 -0.15 0.24 -0.04 1.64 1.78 1xopA18 LEU 2 HG 0.04 0.03 0.02 -0.04 1.64 1.69 1xopA18 LEU 2 HD13 0.04 0.00 0.07 -0.04 0.93 1.00 1xopA18 LEU 2 HD23 0.02 0.04 -0.17 -0.04 0.89 0.74 1xopA18 PHE 3 H 0.21 0.25 0.17 -0.55 8.34 8.42 1xopA18 PHE 3 HA 0.03 0.06 0.48 -0.75 4.62 4.44 1xopA18 PHE 3 HB2 0.02 0.06 0.16 -0.04 3.15 3.34 1xopA18 PHE 3 HB3 0.02 0.06 0.10 -0.04 3.06 3.21 1xopA18 PHE 3 HD2 0.03 0.01 -0.02 -0.04 7.28 7.26 1xopA18 PHE 3 HE2 0.03 0.05 -0.03 -0.04 7.38 7.39 1xopA18 PHE 3 HZ 0.03 0.06 -0.03 -0.04 7.32 7.34 1xopA18 GLY 4 H 0.11 0.10 -0.30 -0.55 8.43 7.80 1xopA18 GLY 4 HA2 0.04 -0.00 0.46 -0.51 4.01 4.00 1xopA18 GLY 4 HA3 0.05 0.16 0.27 -0.51 4.01 3.98 1xopA18 ALA 5 H 0.01 0.46 -0.51 -0.55 8.40 7.81 1xopA18 ALA 5 HA 0.04 0.11 0.79 -0.75 4.34 4.52 1xopA18 ALA 5 HB3 -0.03 0.05 0.01 -0.04 1.41 1.40 1xopA18 ILE 6 H -0.07 0.37 0.05 -0.55 8.25 8.04 1xopA18 ILE 6 HA -0.06 0.12 0.19 -0.75 4.18 3.68 1xopA18 ILE 6 HB -0.19 -0.08 0.10 -0.04 1.89 1.69 1xopA18 ILE 6 HG12 0.03 0.12 -0.08 -0.04 1.49 1.52 1xopA18 ILE 6 HG13 0.10 -0.02 -0.06 -0.04 1.21 1.18 1xopA18 ILE 6 HG23 0.01 0.01 -0.00 -0.04 0.93 0.91 1xopA18 ILE 6 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 1xopA18 ALA 7 H -0.41 0.24 -0.38 -0.55 8.40 7.31 1xopA18 ALA 7 HA -0.20 0.17 0.70 -0.75 4.34 4.26 1xopA18 ALA 7 HB3 -0.69 0.01 -0.00 -0.04 1.41 0.69 1xopA18 GLY 8 H -0.22 0.55 0.13 -0.55 8.43 8.34 1xopA18 GLY 8 HA2 0.00 -0.01 0.20 -0.51 4.01 3.69 1xopA18 GLY 8 HA3 0.02 0.11 0.42 -0.51 4.01 4.04 1xopA18 PHE 9 H 0.12 0.24 -0.26 -0.55 8.34 7.89 1xopA18 PHE 9 HA -0.00 0.04 0.47 -0.75 4.62 4.38 1xopA18 PHE 9 HB2 -0.02 0.03 0.16 -0.04 3.15 3.28 1xopA18 PHE 9 HB3 -0.04 0.19 0.09 -0.04 3.06 3.26 1xopA18 PHE 9 HD2 -0.01 0.02 -0.04 -0.04 7.28 7.20 1xopA18 PHE 9 HE2 -0.00 -0.00 -0.04 -0.04 7.38 7.30 1xopA18 PHE 9 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 1xopA18 ILE 10 H -0.02 0.38 -0.31 -0.55 8.25 7.75 1xopA18 ILE 10 HA -0.28 0.10 0.50 -0.75 4.18 3.75 1xopA18 ILE 10 HB -0.04 0.07 0.06 -0.04 1.89 1.94 1xopA18 ILE 10 HG12 -0.00 -0.02 -0.07 -0.04 1.49 1.36 1xopA18 ILE 10 HG13 -0.00 0.00 -0.10 -0.04 1.21 1.07 1xopA18 ILE 10 HG23 -0.08 -0.01 0.01 -0.04 0.93 0.80 1xopA18 ILE 10 HD13 -0.03 0.00 0.03 -0.04 0.88 0.84 1xopA18 GLU 11 H -0.01 0.31 -0.33 -0.55 8.60 8.03 1xopA18 GLU 11 HA 0.24 0.06 0.43 -0.75 4.29 4.27 1xopA18 GLU 11 HB2 0.03 0.07 0.14 -0.04 2.09 2.30 1xopA18 GLU 11 HB3 0.05 -0.01 0.01 -0.04 1.99 1.99 1xopA18 GLU 11 HG2 0.16 -0.00 -0.05 -0.04 2.34 2.41 1xopA18 GLU 11 HG3 0.06 0.10 -0.13 -0.04 2.34 2.33 1xopA18 ASN 12 H 0.00 0.77 0.17 -0.55 8.53 8.93 1xopA18 ASN 12 HA -0.03 0.03 0.41 -0.75 4.76 4.41 1xopA18 ASN 12 HB2 0.00 0.01 0.08 -0.04 2.88 2.93 1xopA18 ASN 12 HB3 0.01 -0.04 0.10 -0.04 2.79 2.82 1xopA18 ASN 12 HD21 0.05 -0.07 -0.03 -0.04 7.03 6.94 1xopA18 ASN 12 HD22 0.12 -0.03 -0.12 -0.04 7.74 7.68 1xopA18 GLY 13 H -0.12 0.13 -0.81 -0.55 8.43 7.09 1xopA18 GLY 13 HA2 -0.13 0.04 0.43 -0.51 4.01 3.84 1xopA18 GLY 13 HA3 -0.32 0.14 0.29 -0.51 4.01 3.60 1xopA18 TRP 14 H 0.10 0.28 -0.72 -0.55 7.97 7.08 1xopA18 TRP 14 HA -0.07 0.14 0.82 -0.75 4.62 4.76 1xopA18 TRP 14 HB2 -0.08 0.08 -0.01 -0.04 3.23 3.18 1xopA18 TRP 14 HB3 -0.07 0.09 0.26 -0.04 3.23 3.47 1xopA18 TRP 14 HD1 -0.04 -0.01 0.02 -0.04 7.22 7.14 1xopA18 TRP 14 HE1 -0.02 -0.02 -0.03 -0.04 10.20 10.10 1xopA18 TRP 14 HE3 -0.04 0.04 0.04 -0.04 7.59 7.59 1xopA18 TRP 14 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.37 1xopA18 TRP 14 HZ3 -0.01 -0.02 -0.00 -0.04 7.13 7.05 1xopA18 TRP 14 HH2 -0.01 -0.01 -0.00 -0.04 7.19 7.12 1xopA18 GLU 15 H -0.17 0.69 0.27 -0.55 8.60 8.84 1xopA18 GLU 15 HA -0.54 -0.00 0.34 -0.75 4.29 3.33 1xopA18 GLU 15 HB2 -0.30 0.07 0.09 -0.04 2.09 1.91 1xopA18 GLU 15 HB3 -0.38 -0.00 0.19 -0.04 1.99 1.76 1xopA18 GLU 15 HG2 -1.60 0.00 0.10 -0.04 2.34 0.80 1xopA18 GLU 15 HG3 -0.73 -0.01 0.05 -0.04 2.34 1.61 1xopA18 GLY 16 H -0.10 0.16 -1.12 -0.55 8.43 6.83 1xopA18 GLY 16 HA2 -0.07 0.12 0.72 -0.51 4.01 4.27 1xopA18 GLY 16 HA3 -0.04 0.15 0.30 -0.51 4.01 3.91 1xopA18 MET 17 H -0.06 0.39 0.13 -0.55 8.47 8.39 1xopA18 MET 17 HA -0.01 0.20 0.54 -0.75 4.52 4.49 1xopA18 MET 17 HB2 0.03 0.09 -0.03 -0.04 2.15 2.20 1xopA18 MET 17 HB3 0.02 -0.04 0.05 -0.04 2.03 2.02 1xopA18 MET 17 HG2 0.00 0.06 -0.06 -0.04 2.63 2.60 1xopA18 MET 17 HG3 -0.00 -0.02 -0.50 -0.04 2.56 1.99 1xopA18 MET 17 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.02 1xopA18 ILE 18 H -0.08 0.18 0.13 -0.55 8.25 7.93 1xopA18 ILE 18 HA 0.02 0.10 0.54 -0.75 4.18 4.08 1xopA18 ILE 18 HB -0.18 -0.03 0.06 -0.04 1.89 1.70 1xopA18 ILE 18 HG12 -0.06 0.15 -0.02 -0.04 1.49 1.52 1xopA18 ILE 18 HG13 -0.21 -0.03 -0.05 -0.04 1.21 0.88 1xopA18 ILE 18 HG23 -0.03 -0.00 -0.05 -0.04 0.93 0.80 1xopA18 ILE 18 HD13 0.27 0.01 -0.00 -0.04 0.88 1.12 1xopA18 ASP 19 H -0.06 0.13 -0.45 -0.55 8.40 7.46 1xopA18 ASP 19 HA -0.02 0.13 0.64 -0.75 4.63 4.63 1xopA18 ASP 19 HB2 -0.04 0.00 0.00 -0.04 2.71 2.63 1xopA18 ASP 19 HB3 -0.05 0.01 0.07 -0.04 2.70 2.70 1xopA18 GLY 20 H -0.01 0.24 -0.32 -0.55 8.43 7.80 1xopA18 GLY 20 HA2 -0.01 0.21 0.55 -0.51 4.01 4.25 1xopA18 GLY 20 HA3 -0.00 0.13 0.15 -0.51 4.01 3.78