============================================================================= 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 -7.626 -4.175 -6.117 -99.200 -91.000 PHE 9 1.000 0.153 -0.760 3.269 -99.200 -91.000 TRP 14 1.040 4.676 1.596 -1.134 -99.200 -91.000 TRP6 14 1.020 4.095 -0.524 -2.061 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iboA19 GLY 1 H 0.04 0.00 0.14 -0.55 8.43 8.06 1iboA19 GLY 1 HA2 0.03 0.01 0.21 -0.51 4.01 3.75 1iboA19 GLY 1 HA3 0.05 -0.02 0.16 -0.51 4.01 3.68 1iboA19 LEU 2 H 0.06 0.22 0.11 -0.55 8.37 8.21 1iboA19 LEU 2 HA 0.03 0.13 0.28 -0.75 4.35 4.04 1iboA19 LEU 2 HB3 0.09 -0.02 0.12 -0.04 1.64 1.78 1iboA19 LEU 2 HG 0.01 -0.00 -0.04 -0.04 1.64 1.56 1iboA19 LEU 2 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 1iboA19 LEU 2 HD23 0.03 0.02 -0.00 -0.04 0.89 0.90 1iboA19 LEU 2 HB2 0.04 0.05 0.16 -0.04 1.64 1.86 1iboA19 PHE 3 H 0.21 0.12 -0.05 -0.55 8.34 8.07 1iboA19 PHE 3 HA 0.01 0.12 0.35 -0.75 4.62 4.35 1iboA19 PHE 3 HB3 0.00 -0.01 0.04 -0.04 3.06 3.05 1iboA19 PHE 3 HD2 0.00 -0.00 -0.10 -0.04 7.28 7.14 1iboA19 PHE 3 HE2 0.00 0.03 -0.02 -0.04 7.38 7.36 1iboA19 PHE 3 HZ 0.00 0.04 -0.01 -0.04 7.32 7.31 1iboA19 PHE 3 HB2 0.01 0.01 0.11 -0.04 3.15 3.24 1iboA19 GLY 4 H 0.21 0.01 -0.26 -0.55 8.43 7.84 1iboA19 GLY 4 HA2 0.12 0.07 0.42 -0.51 4.01 4.11 1iboA19 GLY 4 HA3 0.09 0.05 0.25 -0.51 4.01 3.89 1iboA19 ALA 5 H 0.05 0.55 -0.12 -0.55 8.40 8.34 1iboA19 ALA 5 HA 0.04 0.03 0.40 -0.75 4.34 4.07 1iboA19 ALA 5 HB3 0.02 0.02 0.08 -0.04 1.41 1.50 1iboA19 ILE 6 H -0.01 0.51 -0.08 -0.55 8.25 8.11 1iboA19 ILE 6 HA 0.06 0.04 0.43 -0.75 4.18 3.95 1iboA19 ILE 6 HB -0.18 0.06 0.26 -0.04 1.89 1.99 1iboA19 ILE 6 HG13 -0.06 0.02 0.04 -0.04 1.21 1.17 1iboA19 ILE 6 HG23 -0.18 -0.01 -0.07 -0.04 0.93 0.63 1iboA19 ILE 6 HD13 -0.08 -0.04 -0.09 -0.04 0.88 0.62 1iboA19 ILE 6 HG12 -0.08 -0.01 0.02 -0.04 1.49 1.38 1iboA19 ALA 7 H -0.10 0.70 0.08 -0.55 8.40 8.53 1iboA19 ALA 7 HA -0.12 0.00 0.42 -0.75 4.34 3.90 1iboA19 ALA 7 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 1iboA19 GLY 8 H 0.02 0.57 -0.31 -0.55 8.43 8.17 1iboA19 GLY 8 HA2 -0.02 0.01 0.50 -0.51 4.01 4.00 1iboA19 GLY 8 HA3 0.03 0.05 0.31 -0.51 4.01 3.89 1iboA19 PHE 9 H 0.18 0.63 0.01 -0.55 8.34 8.61 1iboA19 PHE 9 HA 0.03 0.16 0.51 -0.75 4.62 4.57 1iboA19 PHE 9 HB3 0.01 0.13 0.28 -0.04 3.06 3.44 1iboA19 PHE 9 HD2 0.08 0.13 -0.03 -0.04 7.28 7.41 1iboA19 PHE 9 HE2 0.19 0.04 -0.15 -0.04 7.38 7.42 1iboA19 PHE 9 HZ 0.09 -0.05 -0.08 -0.04 7.32 7.24 1iboA19 PHE 9 HB2 0.03 -0.03 0.16 -0.04 3.15 3.27 1iboA19 ILE 10 H -0.08 0.34 -0.61 -0.55 8.25 7.35 1iboA19 ILE 10 HA -0.46 -0.06 0.20 -0.75 4.18 3.10 1iboA19 ILE 10 HB -0.21 0.07 0.16 -0.04 1.89 1.87 1iboA19 ILE 10 HG13 -1.63 -0.05 0.04 -0.04 1.21 -0.47 1iboA19 ILE 10 HG23 -0.45 0.00 -0.03 -0.04 0.93 0.40 1iboA19 ILE 10 HD13 0.12 -0.02 -0.12 -0.04 0.88 0.81 1iboA19 ILE 10 HG12 -0.54 -0.04 0.00 -0.04 1.49 0.87 1iboA19 GLU 11 H -0.20 0.46 -0.51 -0.55 8.60 7.80 1iboA19 GLU 11 HA -0.20 0.11 0.76 -0.75 4.29 4.20 1iboA19 GLU 11 HB3 -0.09 -0.06 0.16 -0.04 1.99 1.96 1iboA19 GLU 11 HG3 -0.21 0.02 -0.19 -0.04 2.34 1.92 1iboA19 GLU 11 HB2 -0.10 0.12 0.08 -0.04 2.09 2.14 1iboA19 GLU 11 HG2 -0.20 0.01 -0.02 -0.04 2.34 2.10 1iboA19 ASN 12 H -0.19 0.55 -0.22 -0.55 8.53 8.13 1iboA19 ASN 12 HA -0.02 0.10 0.85 -0.75 4.76 4.94 1iboA19 ASN 12 HB3 0.02 0.03 0.04 -0.04 2.79 2.83 1iboA19 ASN 12 HD21 0.10 0.01 0.02 -0.04 7.03 7.12 1iboA19 ASN 12 HD22 0.06 -0.04 -0.05 -0.04 7.74 7.67 1iboA19 ASN 12 HB2 -0.01 0.04 -0.25 -0.04 2.88 2.62 1iboA19 GLY 13 H -0.02 0.20 0.10 -0.55 8.43 8.16 1iboA19 GLY 13 HA2 0.05 0.01 0.35 -0.51 4.01 3.91 1iboA19 GLY 13 HA3 0.14 0.11 0.76 -0.51 4.01 4.51 1iboA19 TRP 14 H -0.23 0.06 -0.21 -0.55 7.97 7.03 1iboA19 TRP 14 HA -0.86 -0.06 0.33 -0.75 4.62 3.27 1iboA19 TRP 14 HB3 -0.28 -0.05 -0.11 -0.04 3.23 2.74 1iboA19 TRP 14 HD1 -0.11 -0.05 -0.12 -0.04 7.22 6.89 1iboA19 TRP 14 HE1 -0.06 -0.08 0.01 -0.04 10.20 10.04 1iboA19 TRP 14 HE3 -0.17 0.01 -0.06 -0.04 7.59 7.33 1iboA19 TRP 14 HZ2 -0.02 -0.01 -0.02 -0.04 7.44 7.35 1iboA19 TRP 14 HZ3 0.06 -0.01 -0.05 -0.04 7.13 7.09 1iboA19 TRP 14 HH2 -0.00 -0.01 -0.03 -0.04 7.19 7.12 1iboA19 TRP 14 HB2 -0.56 0.04 -0.00 -0.04 3.23 2.66 1iboA19 GLU 15 H -0.61 0.03 0.01 -0.55 8.60 7.48 1iboA19 GLU 15 HA -0.39 0.36 0.65 -0.75 4.29 4.16 1iboA19 GLU 15 HB3 -0.15 0.17 -0.03 -0.04 1.99 1.94 1iboA19 GLU 15 HG3 0.07 0.15 -0.01 -0.04 2.34 2.50 1iboA19 GLU 15 HB2 -0.27 -0.04 0.04 -0.04 2.09 1.78 1iboA19 GLU 15 HG2 -0.05 0.02 0.03 -0.04 2.34 2.30 1iboA19 GLY 16 H -0.62 0.17 0.06 -0.55 8.43 7.49 1iboA19 GLY 16 HA2 -0.48 0.05 0.39 -0.51 4.01 3.46 1iboA19 GLY 16 HA3 -1.31 0.08 0.31 -0.51 4.01 2.57 1iboA19 MET 17 H -0.55 0.53 0.51 -0.55 8.47 8.41 1iboA19 MET 17 HA -0.11 0.17 0.63 -0.75 4.52 4.46 1iboA19 MET 17 HB3 0.01 -0.00 0.14 -0.04 2.03 2.14 1iboA19 MET 17 HG3 0.02 -0.08 -0.31 -0.04 2.56 2.16 1iboA19 MET 17 HE3 0.06 -0.00 -0.02 -0.04 2.10 2.09 1iboA19 MET 17 HB2 0.09 0.02 0.08 -0.04 2.15 2.29 1iboA19 MET 17 HG2 -0.01 0.06 0.03 -0.04 2.63 2.68 1iboA19 ILE 18 H -0.34 0.56 -0.02 -0.55 8.25 7.91 1iboA19 ILE 18 HA -0.05 0.13 0.63 -0.75 4.18 4.14 1iboA19 ILE 18 HB -0.12 0.15 0.12 -0.04 1.89 1.99 1iboA19 ILE 18 HG13 0.07 0.01 -0.10 -0.04 1.21 1.15 1iboA19 ILE 18 HG23 0.01 -0.01 0.08 -0.04 0.93 0.97 1iboA19 ILE 18 HD13 0.24 0.05 -0.04 -0.04 0.88 1.09 1iboA19 ILE 18 HG12 0.18 0.02 -0.02 -0.04 1.49 1.63 1iboA19 ASP 19 H -0.11 0.32 -0.92 -0.55 8.40 7.14 1iboA19 ASP 19 HA -0.08 0.12 0.50 -0.75 4.63 4.42 1iboA19 ASP 19 HB3 -0.14 0.01 -0.13 -0.04 2.70 2.40 1iboA19 ASP 19 HB2 -0.16 -0.03 -0.14 -0.04 2.71 2.34 1iboA19 GLY 20 H -0.04 0.35 -0.11 -0.55 8.43 8.09 1iboA19 GLY 20 HA2 -0.03 0.06 0.13 -0.51 4.01 3.66 1iboA19 GLY 20 HA3 -0.03 0.19 0.33 -0.51 4.01 3.98