============================================================================= 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 6.862 7.004 0.318 -99.200 -91.000 PHE 9 1.000 2.131 -4.525 3.491 -99.200 -91.000 TRP 14 1.040 -8.228 2.641 1.370 -99.200 -91.000 TRP6 14 1.020 -8.009 4.356 -0.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xopA3 VAL 1 HA 0.01 -0.06 0.20 -0.75 4.13 3.53 1xopA3 VAL 1 HB 0.02 -0.06 -0.02 -0.04 2.12 2.02 1xopA3 VAL 1 HG13 0.00 0.01 0.02 -0.04 0.97 0.97 1xopA3 VAL 1 HG23 0.03 -0.00 -0.06 -0.04 0.95 0.88 1xopA3 LEU 2 H 0.03 0.20 0.16 -0.55 8.37 8.21 1xopA3 LEU 2 HA 0.07 0.21 0.73 -0.75 4.35 4.61 1xopA3 LEU 2 HB2 0.03 -0.06 0.06 -0.04 1.64 1.63 1xopA3 LEU 2 HB3 0.06 -0.07 0.11 -0.04 1.64 1.70 1xopA3 LEU 2 HG 0.03 0.29 -0.14 -0.04 1.64 1.78 1xopA3 LEU 2 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 1xopA3 LEU 2 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 1xopA3 PHE 3 H 0.20 0.29 0.15 -0.55 8.34 8.43 1xopA3 PHE 3 HA 0.02 0.09 0.27 -0.75 4.62 4.24 1xopA3 PHE 3 HB2 0.01 0.09 0.12 -0.04 3.15 3.33 1xopA3 PHE 3 HB3 0.01 0.04 0.11 -0.04 3.06 3.19 1xopA3 PHE 3 HD2 0.01 0.02 -0.04 -0.04 7.28 7.24 1xopA3 PHE 3 HE2 0.02 0.05 -0.03 -0.04 7.38 7.37 1xopA3 PHE 3 HZ 0.01 0.05 -0.03 -0.04 7.32 7.32 1xopA3 GLY 4 H 0.08 0.12 -0.27 -0.55 8.43 7.81 1xopA3 GLY 4 HA2 -0.04 0.08 0.35 -0.51 4.01 3.89 1xopA3 GLY 4 HA3 0.01 0.12 0.27 -0.51 4.01 3.90 1xopA3 ALA 5 H -0.04 0.34 -0.31 -0.55 8.40 7.85 1xopA3 ALA 5 HA -0.01 0.11 0.66 -0.75 4.34 4.36 1xopA3 ALA 5 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1xopA3 ILE 6 H -0.16 0.19 -0.03 -0.55 8.25 7.70 1xopA3 ILE 6 HA -0.10 0.09 0.35 -0.75 4.18 3.77 1xopA3 ILE 6 HB -0.48 0.05 0.16 -0.04 1.89 1.57 1xopA3 ILE 6 HG12 -0.04 0.03 0.00 -0.04 1.49 1.44 1xopA3 ILE 6 HG13 -0.04 0.05 0.03 -0.04 1.21 1.21 1xopA3 ILE 6 HG23 -0.01 0.01 -0.02 -0.04 0.93 0.88 1xopA3 ILE 6 HD13 0.12 0.00 -0.08 -0.04 0.88 0.88 1xopA3 ALA 7 H -0.53 0.46 -0.17 -0.55 8.40 7.62 1xopA3 ALA 7 HA -0.22 0.09 0.61 -0.75 4.34 4.06 1xopA3 ALA 7 HB3 -0.39 -0.00 0.06 -0.04 1.41 1.04 1xopA3 GLY 8 H -0.10 0.41 -0.18 -0.55 8.43 8.01 1xopA3 GLY 8 HA2 0.00 -0.04 0.21 -0.51 4.01 3.67 1xopA3 GLY 8 HA3 0.01 0.19 0.43 -0.51 4.01 4.12 1xopA3 PHE 9 H 0.13 0.58 -0.27 -0.55 8.34 8.23 1xopA3 PHE 9 HA -0.01 0.06 0.49 -0.75 4.62 4.41 1xopA3 PHE 9 HB2 -0.03 0.02 0.09 -0.04 3.15 3.18 1xopA3 PHE 9 HB3 -0.04 0.08 0.04 -0.04 3.06 3.11 1xopA3 PHE 9 HD2 -0.01 0.01 -0.09 -0.04 7.28 7.15 1xopA3 PHE 9 HE2 0.00 0.00 -0.03 -0.04 7.38 7.31 1xopA3 PHE 9 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1xopA3 ILE 10 H 0.09 0.47 -0.12 -0.55 8.25 8.14 1xopA3 ILE 10 HA -0.00 0.07 0.50 -0.75 4.18 4.00 1xopA3 ILE 10 HB 0.03 0.08 0.14 -0.04 1.89 2.10 1xopA3 ILE 10 HG12 0.14 -0.06 0.06 -0.04 1.49 1.59 1xopA3 ILE 10 HG13 0.07 0.19 0.20 -0.04 1.21 1.64 1xopA3 ILE 10 HG23 0.02 -0.02 0.05 -0.04 0.93 0.94 1xopA3 ILE 10 HD13 0.03 -0.02 0.09 -0.04 0.88 0.93 1xopA3 GLU 11 H 0.03 0.34 -0.30 -0.55 8.60 8.12 1xopA3 GLU 11 HA 0.25 0.04 0.38 -0.75 4.29 4.21 1xopA3 GLU 11 HB2 0.04 0.06 0.09 -0.04 2.09 2.24 1xopA3 GLU 11 HB3 0.10 0.01 0.01 -0.04 1.99 2.07 1xopA3 GLU 11 HG2 0.16 -0.01 -0.03 -0.04 2.34 2.42 1xopA3 GLU 11 HG3 0.06 0.09 -0.08 -0.04 2.34 2.37 1xopA3 ASN 12 H -0.02 0.67 0.06 -0.55 8.53 8.69 1xopA3 ASN 12 HA -0.06 0.06 0.37 -0.75 4.76 4.37 1xopA3 ASN 12 HB2 -0.09 0.09 0.09 -0.04 2.88 2.93 1xopA3 ASN 12 HB3 -0.08 -0.00 0.04 -0.04 2.79 2.71 1xopA3 ASN 12 HD21 -0.00 0.52 0.19 -0.04 7.03 7.70 1xopA3 ASN 12 HD22 -0.00 -0.08 0.03 -0.04 7.74 7.64 1xopA3 GLY 13 H -0.12 0.04 -0.92 -0.55 8.43 6.88 1xopA3 GLY 13 HA2 -0.20 0.05 0.52 -0.51 4.01 3.88 1xopA3 GLY 13 HA3 -0.18 0.07 0.29 -0.51 4.01 3.68 1xopA3 TRP 14 H 0.18 0.58 0.00 -0.55 7.97 8.18 1xopA3 TRP 14 HA -0.05 0.03 0.51 -0.75 4.62 4.36 1xopA3 TRP 14 HB2 -0.04 0.04 0.20 -0.04 3.23 3.39 1xopA3 TRP 14 HB3 -0.04 0.07 0.32 -0.04 3.23 3.54 1xopA3 TRP 14 HD1 -0.02 -0.00 0.11 -0.04 7.22 7.26 1xopA3 TRP 14 HE1 -0.01 -0.01 0.02 -0.04 10.20 10.16 1xopA3 TRP 14 HE3 -0.02 0.02 0.06 -0.04 7.59 7.61 1xopA3 TRP 14 HZ2 -0.01 -0.01 0.00 -0.04 7.44 7.38 1xopA3 TRP 14 HZ3 -0.00 -0.00 0.00 -0.04 7.13 7.08 1xopA3 TRP 14 HH2 -0.00 -0.00 -0.01 -0.04 7.19 7.14 1xopA3 GLU 15 H -0.07 0.73 0.09 -0.55 8.60 8.80 1xopA3 GLU 15 HA -0.55 0.08 0.33 -0.75 4.29 3.40 1xopA3 GLU 15 HB2 -0.24 0.07 0.07 -0.04 2.09 1.94 1xopA3 GLU 15 HB3 -0.39 0.03 0.13 -0.04 1.99 1.72 1xopA3 GLU 15 HG2 -1.55 -0.06 -0.03 -0.04 2.34 0.67 1xopA3 GLU 15 HG3 -0.80 -0.02 0.08 -0.04 2.34 1.56 1xopA3 GLY 16 H -0.12 0.14 -1.15 -0.55 8.43 6.75 1xopA3 GLY 16 HA2 -0.09 0.08 0.74 -0.51 4.01 4.23 1xopA3 GLY 16 HA3 -0.09 0.18 0.29 -0.51 4.01 3.88 1xopA3 MET 17 H -0.10 0.09 0.06 -0.55 8.47 7.98 1xopA3 MET 17 HA -0.05 0.13 0.69 -0.75 4.52 4.53 1xopA3 MET 17 HB2 -0.03 0.06 -0.09 -0.04 2.15 2.05 1xopA3 MET 17 HB3 -0.02 0.05 0.02 -0.04 2.03 2.04 1xopA3 MET 17 HG2 0.00 -0.01 -0.25 -0.04 2.63 2.32 1xopA3 MET 17 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.53 1xopA3 MET 17 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 1xopA3 ILE 18 H -0.09 0.32 0.30 -0.55 8.25 8.23 1xopA3 ILE 18 HA 0.00 0.12 0.46 -0.75 4.18 4.01 1xopA3 ILE 18 HB 0.14 -0.01 0.29 -0.04 1.89 2.27 1xopA3 ILE 18 HG12 0.08 -0.01 -0.00 -0.04 1.49 1.52 1xopA3 ILE 18 HG13 0.06 -0.02 0.05 -0.04 1.21 1.26 1xopA3 ILE 18 HG23 0.20 -0.02 -0.04 -0.04 0.93 1.04 1xopA3 ILE 18 HD13 0.22 -0.01 0.09 -0.04 0.88 1.14 1xopA3 ASP 19 H -0.45 0.12 0.07 -0.55 8.40 7.60 1xopA3 ASP 19 HA -0.10 0.10 0.44 -0.75 4.63 4.32 1xopA3 ASP 19 HB2 -0.20 -0.01 0.08 -0.04 2.71 2.54 1xopA3 ASP 19 HB3 -0.94 0.02 0.01 -0.04 2.70 1.75 1xopA3 GLY 20 H -0.12 0.07 0.07 -0.55 8.43 7.90 1xopA3 GLY 20 HA2 -0.09 0.00 0.17 -0.51 4.01 3.58 1xopA3 GLY 20 HA3 -0.14 0.10 0.31 -0.51 4.01 3.77