============================================================================= 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 -5.056 -7.258 -4.190 -99.200 -91.000 PHE 9 1.000 1.222 0.435 2.790 -99.200 -91.000 TRP 14 1.040 3.925 0.083 -0.897 -99.200 -91.000 TRP6 14 1.020 3.652 -0.925 -3.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibnA11 GLY 1 H 0.05 0.00 0.09 -0.55 8.43 8.02 1ibnA11 GLY 1 HA2 0.02 0.06 0.16 -0.51 4.01 3.74 1ibnA11 GLY 1 HA3 0.03 -0.03 0.21 -0.51 4.01 3.72 1ibnA11 LEU 2 H 0.03 0.24 0.11 -0.55 8.37 8.21 1ibnA11 LEU 2 HA 0.00 0.11 0.35 -0.75 4.35 4.06 1ibnA11 LEU 2 HB3 0.04 0.00 0.09 -0.04 1.64 1.73 1ibnA11 LEU 2 HG -0.04 -0.04 -0.08 -0.04 1.64 1.44 1ibnA11 LEU 2 HD13 -0.03 0.02 0.04 -0.04 0.93 0.92 1ibnA11 LEU 2 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.86 1ibnA11 LEU 2 HB2 0.02 0.07 0.16 -0.04 1.64 1.84 1ibnA11 PHE 3 H 0.17 0.13 -0.19 -0.55 8.34 7.89 1ibnA11 PHE 3 HA -0.04 0.08 0.40 -0.75 4.62 4.31 1ibnA11 PHE 3 HB3 -0.02 0.04 -0.01 -0.04 3.06 3.03 1ibnA11 PHE 3 HD2 -0.02 0.00 -0.07 -0.04 7.28 7.14 1ibnA11 PHE 3 HE2 -0.02 0.03 -0.01 -0.04 7.38 7.34 1ibnA11 PHE 3 HZ -0.02 0.04 -0.01 -0.04 7.32 7.29 1ibnA11 PHE 3 HB2 -0.02 0.00 0.09 -0.04 3.15 3.18 1ibnA11 GLY 4 H 0.12 0.35 -0.35 -0.55 8.43 8.00 1ibnA11 GLY 4 HA2 0.06 0.05 0.50 -0.51 4.01 4.12 1ibnA11 GLY 4 HA3 0.05 0.13 0.31 -0.51 4.01 3.99 1ibnA11 ALA 5 H -0.01 0.33 -0.15 -0.55 8.40 8.02 1ibnA11 ALA 5 HA -0.01 0.08 0.64 -0.75 4.34 4.29 1ibnA11 ALA 5 HB3 -0.03 0.02 0.10 -0.04 1.41 1.47 1ibnA11 ILE 6 H -0.13 0.51 0.03 -0.55 8.25 8.11 1ibnA11 ILE 6 HA -0.10 0.05 0.54 -0.75 4.18 3.91 1ibnA11 ILE 6 HB -0.53 0.14 0.16 -0.04 1.89 1.62 1ibnA11 ILE 6 HG13 -0.17 0.12 -0.04 -0.04 1.21 1.08 1ibnA11 ILE 6 HG23 -0.37 -0.00 -0.00 -0.04 0.93 0.51 1ibnA11 ILE 6 HD13 -0.20 -0.01 -0.03 -0.04 0.88 0.60 1ibnA11 ILE 6 HG12 -0.17 0.01 0.01 -0.04 1.49 1.29 1ibnA11 ALA 7 H -0.16 0.38 -0.31 -0.55 8.40 7.76 1ibnA11 ALA 7 HA -0.15 -0.01 0.45 -0.75 4.34 3.88 1ibnA11 ALA 7 HB3 -0.03 0.05 0.14 -0.04 1.41 1.53 1ibnA11 GLY 8 H -0.03 0.49 -0.13 -0.55 8.43 8.22 1ibnA11 GLY 8 HA2 0.01 0.00 0.41 -0.51 4.01 3.92 1ibnA11 GLY 8 HA3 0.01 0.05 0.31 -0.51 4.01 3.88 1ibnA11 PHE 9 H 0.06 0.40 -0.32 -0.55 8.34 7.93 1ibnA11 PHE 9 HA -0.04 0.07 0.58 -0.75 4.62 4.48 1ibnA11 PHE 9 HB3 -0.22 0.09 0.22 -0.04 3.06 3.10 1ibnA11 PHE 9 HD2 -0.27 0.01 0.00 -0.04 7.28 6.98 1ibnA11 PHE 9 HE2 -0.18 0.02 -0.05 -0.04 7.38 7.13 1ibnA11 PHE 9 HZ 0.21 0.07 -0.04 -0.04 7.32 7.52 1ibnA11 PHE 9 HB2 -0.11 -0.01 0.08 -0.04 3.15 3.07 1ibnA11 ILE 10 H -0.21 0.74 0.13 -0.55 8.25 8.36 1ibnA11 ILE 10 HA -0.14 -0.06 0.51 -0.75 4.18 3.74 1ibnA11 ILE 10 HB -0.15 0.12 0.28 -0.04 1.89 2.10 1ibnA11 ILE 10 HG13 -0.53 0.19 0.03 -0.04 1.21 0.86 1ibnA11 ILE 10 HG23 0.12 -0.01 -0.03 -0.04 0.93 0.96 1ibnA11 ILE 10 HD13 -0.40 -0.02 -0.02 -0.04 0.88 0.41 1ibnA11 ILE 10 HG12 -1.22 -0.06 0.07 -0.04 1.49 0.24 1ibnA11 GLU 11 H -0.04 0.72 -0.21 -0.55 8.60 8.52 1ibnA11 GLU 11 HA 0.01 -0.01 0.34 -0.75 4.29 3.89 1ibnA11 GLU 11 HB3 0.01 -0.05 0.13 -0.04 1.99 2.05 1ibnA11 GLU 11 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.25 1ibnA11 GLU 11 HB2 0.00 0.13 0.08 -0.04 2.09 2.26 1ibnA11 GLU 11 HG2 -0.00 0.06 0.04 -0.04 2.34 2.41 1ibnA11 ASN 12 H -0.05 0.48 -0.69 -0.55 8.53 7.72 1ibnA11 ASN 12 HA 0.02 0.09 0.57 -0.75 4.76 4.69 1ibnA11 ASN 12 HB3 0.04 0.00 0.02 -0.04 2.79 2.81 1ibnA11 ASN 12 HD21 0.05 0.05 0.05 -0.04 7.03 7.14 1ibnA11 ASN 12 HD22 0.06 -0.05 0.04 -0.04 7.74 7.74 1ibnA11 ASN 12 HB2 0.08 0.12 0.24 -0.04 2.88 3.28 1ibnA11 GLY 13 H -0.01 0.18 -0.41 -0.55 8.43 7.65 1ibnA11 GLY 13 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.80 1ibnA11 GLY 13 HA3 -0.01 0.16 0.78 -0.51 4.01 4.43 1ibnA11 TRP 14 H -0.04 0.36 0.09 -0.55 7.97 7.83 1ibnA11 TRP 14 HA -0.65 0.08 0.32 -0.75 4.62 3.61 1ibnA11 TRP 14 HB3 -0.39 0.06 0.24 -0.04 3.23 3.10 1ibnA11 TRP 14 HD1 -0.16 -0.01 -0.06 -0.04 7.22 6.95 1ibnA11 TRP 14 HE1 0.09 0.04 -0.09 -0.04 10.20 10.19 1ibnA11 TRP 14 HE3 -0.16 0.03 0.06 -0.04 7.59 7.48 1ibnA11 TRP 14 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 1ibnA11 TRP 14 HZ3 -0.05 -0.00 -0.00 -0.04 7.13 7.04 1ibnA11 TRP 14 HH2 -0.01 -0.00 -0.02 -0.04 7.19 7.12 1ibnA11 TRP 14 HB2 -1.18 0.12 -0.10 -0.04 3.23 2.04 1ibnA11 GLU 15 H -0.16 0.11 -0.41 -0.55 8.60 7.60 1ibnA11 GLU 15 HA -0.56 0.03 0.39 -0.75 4.29 3.41 1ibnA11 GLU 15 HB3 -0.33 0.01 0.10 -0.04 1.99 1.73 1ibnA11 GLU 15 HG3 -0.10 0.06 -0.07 -0.04 2.34 2.18 1ibnA11 GLU 15 HB2 -0.24 0.01 0.09 -0.04 2.09 1.91 1ibnA11 GLU 15 HG2 -0.10 -0.05 -0.01 -0.04 2.34 2.13 1ibnA11 GLY 16 H -0.07 0.67 -0.20 -0.55 8.43 8.29 1ibnA11 GLY 16 HA2 -0.04 -0.00 0.41 -0.51 4.01 3.87 1ibnA11 GLY 16 HA3 -0.01 0.08 0.31 -0.51 4.01 3.88 1ibnA11 MET 17 H 0.03 0.48 -0.34 -0.55 8.47 8.09 1ibnA11 MET 17 HA 0.09 0.18 0.78 -0.75 4.52 4.81 1ibnA11 MET 17 HB3 0.28 -0.05 0.10 -0.04 2.03 2.32 1ibnA11 MET 17 HG3 0.17 0.03 -0.10 -0.04 2.56 2.62 1ibnA11 MET 17 HE3 0.21 0.01 -0.12 -0.04 2.10 2.15 1ibnA11 MET 17 HB2 0.45 0.08 0.05 -0.04 2.15 2.69 1ibnA11 MET 17 HG2 0.37 -0.06 -0.03 -0.04 2.63 2.87 1ibnA11 ILE 18 H -0.09 0.23 -0.12 -0.55 8.25 7.72 1ibnA11 ILE 18 HA 0.01 0.05 0.62 -0.75 4.18 4.10 1ibnA11 ILE 18 HB -0.28 0.10 0.23 -0.04 1.89 1.90 1ibnA11 ILE 18 HG13 -0.76 0.11 -0.12 -0.04 1.21 0.40 1ibnA11 ILE 18 HG23 -0.16 -0.02 -0.06 -0.04 0.93 0.64 1ibnA11 ILE 18 HD13 -1.40 -0.03 -0.04 -0.04 0.88 -0.63 1ibnA11 ILE 18 HG12 -0.27 0.00 -0.03 -0.04 1.49 1.14 1ibnA11 ASP 19 H -0.07 0.30 0.03 -0.55 8.40 8.10 1ibnA11 ASP 19 HA -0.03 0.05 0.61 -0.75 4.63 4.51 1ibnA11 ASP 19 HB3 -0.03 0.08 0.02 -0.04 2.70 2.73 1ibnA11 ASP 19 HB2 -0.05 -0.02 0.10 -0.04 2.71 2.70 1ibnA11 GLY 20 H -0.00 0.06 0.01 -0.55 8.43 7.96 1ibnA11 GLY 20 HA2 0.01 -0.02 0.16 -0.51 4.01 3.65 1ibnA11 GLY 20 HA3 0.01 0.11 0.23 -0.51 4.01 3.86