============================================================================= 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 -4.999 -7.324 -4.143 -99.200 -91.000 PHE 9 1.000 1.179 0.246 2.726 -99.200 -91.000 TRP 14 1.040 4.008 -0.263 -0.903 -99.200 -91.000 TRP6 14 1.020 3.801 -1.448 -2.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibnA18 GLY 1 H 0.05 0.00 0.08 -0.55 8.43 8.02 1ibnA18 GLY 1 HA2 0.02 0.06 0.16 -0.51 4.01 3.74 1ibnA18 GLY 1 HA3 0.03 -0.02 0.21 -0.51 4.01 3.72 1ibnA18 LEU 2 H 0.03 0.24 0.11 -0.55 8.37 8.21 1ibnA18 LEU 2 HA 0.00 0.11 0.35 -0.75 4.35 4.06 1ibnA18 LEU 2 HB3 0.04 0.00 0.09 -0.04 1.64 1.73 1ibnA18 LEU 2 HG -0.04 -0.04 -0.08 -0.04 1.64 1.44 1ibnA18 LEU 2 HD13 -0.03 0.02 0.04 -0.04 0.93 0.91 1ibnA18 LEU 2 HD23 -0.02 0.03 -0.00 -0.04 0.89 0.85 1ibnA18 LEU 2 HB2 0.01 0.07 0.16 -0.04 1.64 1.84 1ibnA18 PHE 3 H 0.17 0.13 -0.20 -0.55 8.34 7.88 1ibnA18 PHE 3 HA -0.04 0.08 0.40 -0.75 4.62 4.31 1ibnA18 PHE 3 HB3 -0.02 0.04 -0.01 -0.04 3.06 3.03 1ibnA18 PHE 3 HD2 -0.02 0.00 -0.08 -0.04 7.28 7.14 1ibnA18 PHE 3 HE2 -0.02 0.03 -0.01 -0.04 7.38 7.34 1ibnA18 PHE 3 HZ -0.02 0.04 -0.01 -0.04 7.32 7.29 1ibnA18 PHE 3 HB2 -0.02 0.00 0.09 -0.04 3.15 3.17 1ibnA18 GLY 4 H 0.13 0.40 -0.32 -0.55 8.43 8.09 1ibnA18 GLY 4 HA2 0.08 0.05 0.50 -0.51 4.01 4.14 1ibnA18 GLY 4 HA3 0.06 0.13 0.31 -0.51 4.01 4.01 1ibnA18 ALA 5 H -0.00 0.33 -0.15 -0.55 8.40 8.03 1ibnA18 ALA 5 HA -0.00 0.08 0.62 -0.75 4.34 4.29 1ibnA18 ALA 5 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1ibnA18 ILE 6 H -0.12 0.50 0.02 -0.55 8.25 8.10 1ibnA18 ILE 6 HA -0.09 0.05 0.53 -0.75 4.18 3.91 1ibnA18 ILE 6 HB -0.50 0.15 0.16 -0.04 1.89 1.66 1ibnA18 ILE 6 HG13 -0.18 0.12 -0.03 -0.04 1.21 1.08 1ibnA18 ILE 6 HG23 -0.38 -0.00 -0.01 -0.04 0.93 0.49 1ibnA18 ILE 6 HD13 -0.24 -0.01 -0.03 -0.04 0.88 0.56 1ibnA18 ILE 6 HG12 -0.20 0.01 0.01 -0.04 1.49 1.26 1ibnA18 ALA 7 H -0.12 0.36 -0.33 -0.55 8.40 7.77 1ibnA18 ALA 7 HA -0.08 -0.02 0.43 -0.75 4.34 3.91 1ibnA18 ALA 7 HB3 0.01 0.04 0.14 -0.04 1.41 1.56 1ibnA18 GLY 8 H -0.00 0.48 -0.15 -0.55 8.43 8.21 1ibnA18 GLY 8 HA2 0.02 0.01 0.46 -0.51 4.01 3.99 1ibnA18 GLY 8 HA3 0.03 0.06 0.31 -0.51 4.01 3.90 1ibnA18 PHE 9 H 0.11 0.46 -0.22 -0.55 8.34 8.14 1ibnA18 PHE 9 HA -0.01 0.05 0.48 -0.75 4.62 4.39 1ibnA18 PHE 9 HB3 -0.18 0.09 0.22 -0.04 3.06 3.15 1ibnA18 PHE 9 HD2 -0.25 0.02 -0.01 -0.04 7.28 6.99 1ibnA18 PHE 9 HE2 -0.32 0.02 -0.05 -0.04 7.38 6.98 1ibnA18 PHE 9 HZ 0.20 0.07 -0.08 -0.04 7.32 7.47 1ibnA18 PHE 9 HB2 -0.08 -0.01 0.08 -0.04 3.15 3.09 1ibnA18 ILE 10 H -0.07 0.77 0.08 -0.55 8.25 8.48 1ibnA18 ILE 10 HA 0.04 -0.07 0.52 -0.75 4.18 3.92 1ibnA18 ILE 10 HB -0.03 0.15 0.26 -0.04 1.89 2.22 1ibnA18 ILE 10 HG13 -0.29 0.19 -0.04 -0.04 1.21 1.03 1ibnA18 ILE 10 HG23 0.16 -0.01 -0.02 -0.04 0.93 1.01 1ibnA18 ILE 10 HD13 -0.15 -0.01 -0.02 -0.04 0.88 0.66 1ibnA18 ILE 10 HG12 -0.48 -0.07 0.06 -0.04 1.49 0.96 1ibnA18 GLU 11 H -0.01 0.66 -0.23 -0.55 8.60 8.47 1ibnA18 GLU 11 HA 0.01 -0.01 0.33 -0.75 4.29 3.87 1ibnA18 GLU 11 HB3 0.01 -0.05 0.17 -0.04 1.99 2.08 1ibnA18 GLU 11 HG3 0.02 -0.04 0.01 -0.04 2.34 2.30 1ibnA18 GLU 11 HB2 0.01 0.16 0.15 -0.04 2.09 2.36 1ibnA18 GLU 11 HG2 0.02 0.07 0.06 -0.04 2.34 2.45 1ibnA18 ASN 12 H -0.06 0.42 -0.75 -0.55 8.53 7.59 1ibnA18 ASN 12 HA 0.01 0.12 0.77 -0.75 4.76 4.90 1ibnA18 ASN 12 HB3 0.05 -0.06 0.14 -0.04 2.79 2.88 1ibnA18 ASN 12 HD21 0.05 0.60 -0.03 -0.04 7.03 7.61 1ibnA18 ASN 12 HD22 0.05 -0.11 -0.07 -0.04 7.74 7.57 1ibnA18 ASN 12 HB2 0.04 0.10 0.19 -0.04 2.88 3.17 1ibnA18 GLY 13 H -0.03 0.18 -0.36 -0.55 8.43 7.67 1ibnA18 GLY 13 HA2 -0.04 0.00 0.33 -0.51 4.01 3.79 1ibnA18 GLY 13 HA3 -0.03 0.13 0.69 -0.51 4.01 4.28 1ibnA18 TRP 14 H -0.07 0.47 0.13 -0.55 7.97 7.95 1ibnA18 TRP 14 HA -0.67 0.07 0.32 -0.75 4.62 3.58 1ibnA18 TRP 14 HB3 -0.36 0.01 0.23 -0.04 3.23 3.07 1ibnA18 TRP 14 HD1 -0.13 -0.01 -0.09 -0.04 7.22 6.96 1ibnA18 TRP 14 HE1 0.11 0.03 -0.11 -0.04 10.20 10.19 1ibnA18 TRP 14 HE3 -0.12 -0.01 0.03 -0.04 7.59 7.46 1ibnA18 TRP 14 HZ2 0.03 0.02 -0.05 -0.04 7.44 7.40 1ibnA18 TRP 14 HZ3 -0.03 -0.00 -0.01 -0.04 7.13 7.05 1ibnA18 TRP 14 HH2 0.00 0.00 -0.02 -0.04 7.19 7.13 1ibnA18 TRP 14 HB2 -1.12 0.11 -0.11 -0.04 3.23 2.06 1ibnA18 GLU 15 H -0.24 0.14 -0.29 -0.55 8.60 7.66 1ibnA18 GLU 15 HA -0.77 0.06 0.25 -0.75 4.29 3.08 1ibnA18 GLU 15 HB3 -0.47 -0.00 0.08 -0.04 1.99 1.56 1ibnA18 GLU 15 HG3 -0.16 0.05 -0.14 -0.04 2.34 2.05 1ibnA18 GLU 15 HB2 -0.35 0.03 0.08 -0.04 2.09 1.81 1ibnA18 GLU 15 HG2 -0.16 -0.05 -0.01 -0.04 2.34 2.08 1ibnA18 GLY 16 H -0.13 0.55 -0.27 -0.55 8.43 8.03 1ibnA18 GLY 16 HA2 -0.08 0.05 0.72 -0.51 4.01 4.19 1ibnA18 GLY 16 HA3 -0.05 0.08 0.35 -0.51 4.01 3.88 1ibnA18 MET 17 H -0.03 0.33 -0.09 -0.55 8.47 8.12 1ibnA18 MET 17 HA 0.08 0.05 0.41 -0.75 4.52 4.31 1ibnA18 MET 17 HB3 0.29 -0.04 0.09 -0.04 2.03 2.34 1ibnA18 MET 17 HG3 0.20 -0.03 -0.08 -0.04 2.56 2.60 1ibnA18 MET 17 HE3 0.05 0.01 -0.02 -0.04 2.10 2.09 1ibnA18 MET 17 HB2 0.30 0.07 0.06 -0.04 2.15 2.54 1ibnA18 MET 17 HG2 0.02 0.11 -0.15 -0.04 2.63 2.57 1ibnA18 ILE 18 H -0.07 0.18 -0.58 -0.55 8.25 7.24 1ibnA18 ILE 18 HA 0.11 0.05 0.49 -0.75 4.18 4.07 1ibnA18 ILE 18 HB -0.15 0.16 0.01 -0.04 1.89 1.87 1ibnA18 ILE 18 HG13 -0.47 0.14 -0.08 -0.04 1.21 0.77 1ibnA18 ILE 18 HG23 -0.03 -0.03 -0.07 -0.04 0.93 0.75 1ibnA18 ILE 18 HD13 -0.71 -0.02 -0.04 -0.04 0.88 0.07 1ibnA18 ILE 18 HG12 0.07 -0.02 -0.05 -0.04 1.49 1.45 1ibnA18 ASP 19 H -0.01 0.38 -0.37 -0.55 8.40 7.85 1ibnA18 ASP 19 HA -0.01 -0.03 0.34 -0.75 4.63 4.17 1ibnA18 ASP 19 HB3 0.03 0.04 -0.07 -0.04 2.70 2.66 1ibnA18 ASP 19 HB2 0.02 0.11 0.05 -0.04 2.71 2.86 1ibnA18 GLY 20 H -0.03 0.05 -0.10 -0.55 8.43 7.81 1ibnA18 GLY 20 HA2 -0.01 0.03 0.13 -0.51 4.01 3.65 1ibnA18 GLY 20 HA3 -0.00 0.18 0.36 -0.51 4.01 4.04