============================================================================= 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 -7.247 -4.298 -6.314 -99.200 -91.000 PHE 9 1.000 -0.620 -0.942 3.670 -99.200 -91.000 TRP 14 1.040 4.584 0.633 -0.137 -99.200 -91.000 TRP6 14 1.020 3.889 -1.622 -0.540 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iboA1 GLY 1 H 0.04 0.00 0.14 -0.55 8.43 8.06 1iboA1 GLY 1 HA2 0.03 0.01 0.21 -0.51 4.01 3.75 1iboA1 GLY 1 HA3 0.05 -0.02 0.16 -0.51 4.01 3.68 1iboA1 LEU 2 H 0.05 0.22 0.11 -0.55 8.37 8.21 1iboA1 LEU 2 HA 0.03 0.13 0.27 -0.75 4.35 4.03 1iboA1 LEU 2 HB3 0.08 -0.02 0.11 -0.04 1.64 1.77 1iboA1 LEU 2 HG 0.00 -0.01 -0.03 -0.04 1.64 1.56 1iboA1 LEU 2 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 1iboA1 LEU 2 HD23 0.02 0.02 -0.00 -0.04 0.89 0.89 1iboA1 LEU 2 HB2 0.04 0.05 0.16 -0.04 1.64 1.85 1iboA1 PHE 3 H 0.21 0.12 -0.06 -0.55 8.34 8.06 1iboA1 PHE 3 HA 0.01 0.11 0.35 -0.75 4.62 4.34 1iboA1 PHE 3 HB3 0.00 -0.01 0.03 -0.04 3.06 3.05 1iboA1 PHE 3 HD2 0.00 -0.00 -0.11 -0.04 7.28 7.13 1iboA1 PHE 3 HE2 -0.01 0.04 -0.02 -0.04 7.38 7.35 1iboA1 PHE 3 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 1iboA1 PHE 3 HB2 0.00 0.02 0.11 -0.04 3.15 3.24 1iboA1 GLY 4 H 0.21 0.01 -0.25 -0.55 8.43 7.86 1iboA1 GLY 4 HA2 0.12 0.07 0.42 -0.51 4.01 4.11 1iboA1 GLY 4 HA3 0.09 0.06 0.25 -0.51 4.01 3.89 1iboA1 ALA 5 H 0.05 0.56 -0.13 -0.55 8.40 8.34 1iboA1 ALA 5 HA 0.05 0.03 0.39 -0.75 4.34 4.05 1iboA1 ALA 5 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1iboA1 ILE 6 H -0.01 0.53 -0.08 -0.55 8.25 8.13 1iboA1 ILE 6 HA 0.06 0.03 0.43 -0.75 4.18 3.94 1iboA1 ILE 6 HB -0.18 0.06 0.26 -0.04 1.89 2.00 1iboA1 ILE 6 HG13 -0.07 0.01 0.04 -0.04 1.21 1.15 1iboA1 ILE 6 HG23 -0.17 -0.01 -0.07 -0.04 0.93 0.64 1iboA1 ILE 6 HD13 -0.08 -0.03 -0.10 -0.04 0.88 0.62 1iboA1 ILE 6 HG12 -0.09 -0.01 0.02 -0.04 1.49 1.37 1iboA1 ALA 7 H -0.10 0.71 0.08 -0.55 8.40 8.55 1iboA1 ALA 7 HA -0.12 0.00 0.41 -0.75 4.34 3.88 1iboA1 ALA 7 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 1iboA1 GLY 8 H 0.04 0.54 -0.35 -0.55 8.43 8.11 1iboA1 GLY 8 HA2 0.01 0.03 0.52 -0.51 4.01 4.06 1iboA1 GLY 8 HA3 0.05 0.05 0.29 -0.51 4.01 3.89 1iboA1 PHE 9 H 0.20 0.69 0.04 -0.55 8.34 8.72 1iboA1 PHE 9 HA 0.04 -0.06 0.44 -0.75 4.62 4.29 1iboA1 PHE 9 HB3 0.03 0.19 0.29 -0.04 3.06 3.53 1iboA1 PHE 9 HD2 0.09 0.08 -0.02 -0.04 7.28 7.38 1iboA1 PHE 9 HE2 0.22 0.08 -0.09 -0.04 7.38 7.55 1iboA1 PHE 9 HZ 0.07 0.03 -0.06 -0.04 7.32 7.32 1iboA1 PHE 9 HB2 0.04 -0.03 0.13 -0.04 3.15 3.25 1iboA1 ILE 10 H -0.02 0.42 -0.49 -0.55 8.25 7.61 1iboA1 ILE 10 HA -0.42 -0.06 0.22 -0.75 4.18 3.16 1iboA1 ILE 10 HB -0.18 0.09 0.14 -0.04 1.89 1.90 1iboA1 ILE 10 HG13 -1.54 -0.06 0.04 -0.04 1.21 -0.40 1iboA1 ILE 10 HG23 -0.35 0.01 -0.06 -0.04 0.93 0.50 1iboA1 ILE 10 HD13 -0.00 -0.02 -0.13 -0.04 0.88 0.69 1iboA1 ILE 10 HG12 -0.59 -0.02 -0.01 -0.04 1.49 0.84 1iboA1 GLU 11 H -0.12 0.45 -0.52 -0.55 8.60 7.86 1iboA1 GLU 11 HA -0.09 0.10 0.74 -0.75 4.29 4.29 1iboA1 GLU 11 HB3 -0.05 -0.03 0.15 -0.04 1.99 2.02 1iboA1 GLU 11 HG3 -0.08 -0.01 -0.02 -0.04 2.34 2.18 1iboA1 GLU 11 HB2 -0.06 0.14 0.07 -0.04 2.09 2.19 1iboA1 GLU 11 HG2 -0.17 -0.01 -0.30 -0.04 2.34 1.81 1iboA1 ASN 12 H -0.10 0.32 -0.02 -0.55 8.53 8.19 1iboA1 ASN 12 HA 0.00 0.18 0.92 -0.75 4.76 5.10 1iboA1 ASN 12 HB3 0.04 -0.04 0.03 -0.04 2.79 2.78 1iboA1 ASN 12 HD21 0.02 0.05 0.07 -0.04 7.03 7.13 1iboA1 ASN 12 HD22 0.03 -0.04 0.01 -0.04 7.74 7.70 1iboA1 ASN 12 HB2 0.01 0.06 -0.22 -0.04 2.88 2.69 1iboA1 GLY 13 H -0.17 0.53 0.35 -0.55 8.43 8.59 1iboA1 GLY 13 HA2 0.03 0.18 0.77 -0.51 4.01 4.48 1iboA1 GLY 13 HA3 0.17 -0.04 0.36 -0.51 4.01 3.99 1iboA1 TRP 14 H -0.13 0.02 0.03 -0.55 7.97 7.34 1iboA1 TRP 14 HA -0.85 0.03 0.23 -0.75 4.62 3.28 1iboA1 TRP 14 HB3 -0.25 0.01 -0.07 -0.04 3.23 2.88 1iboA1 TRP 14 HD1 -0.11 0.04 -0.12 -0.04 7.22 7.00 1iboA1 TRP 14 HE1 -0.06 -0.03 -0.05 -0.04 10.20 10.02 1iboA1 TRP 14 HE3 -0.29 0.03 -0.09 -0.04 7.59 7.20 1iboA1 TRP 14 HZ2 -0.02 0.06 -0.31 -0.04 7.44 7.13 1iboA1 TRP 14 HZ3 0.12 0.01 -0.05 -0.04 7.13 7.16 1iboA1 TRP 14 HH2 0.01 0.03 -0.04 -0.04 7.19 7.15 1iboA1 TRP 14 HB2 -0.49 0.01 0.02 -0.04 3.23 2.72 1iboA1 GLU 15 H -1.38 0.18 -0.04 -0.55 8.60 6.81 1iboA1 GLU 15 HA -0.85 -0.15 0.22 -0.75 4.29 2.75 1iboA1 GLU 15 HB3 -0.28 0.04 0.11 -0.04 1.99 1.81 1iboA1 GLU 15 HG3 -0.29 0.01 -0.16 -0.04 2.34 1.85 1iboA1 GLU 15 HB2 -0.26 0.22 0.24 -0.04 2.09 2.25 1iboA1 GLU 15 HG2 -0.18 0.07 -0.01 -0.04 2.34 2.18 1iboA1 GLY 16 H -0.84 -0.13 0.18 -0.55 8.43 7.09 1iboA1 GLY 16 HA2 -0.32 0.09 0.20 -0.51 4.01 3.47 1iboA1 GLY 16 HA3 -0.61 0.15 0.56 -0.51 4.01 3.61 1iboA1 MET 17 H -0.25 -0.17 0.21 -0.55 8.47 7.71 1iboA1 MET 17 HA 0.13 0.19 0.56 -0.75 4.52 4.65 1iboA1 MET 17 HB3 0.57 0.05 0.05 -0.04 2.03 2.65 1iboA1 MET 17 HG3 0.15 0.05 0.16 -0.04 2.56 2.88 1iboA1 MET 17 HE3 0.04 0.00 0.03 -0.04 2.10 2.13 1iboA1 MET 17 HB2 0.59 0.03 -0.18 -0.04 2.15 2.55 1iboA1 MET 17 HG2 0.13 -0.00 0.18 -0.04 2.63 2.90 1iboA1 ILE 18 H -0.10 -0.08 0.09 -0.55 8.25 7.61 1iboA1 ILE 18 HA 0.04 0.32 0.82 -0.75 4.18 4.60 1iboA1 ILE 18 HB -0.06 0.01 0.13 -0.04 1.89 1.93 1iboA1 ILE 18 HG13 0.16 0.06 -0.20 -0.04 1.21 1.19 1iboA1 ILE 18 HG23 0.01 0.02 0.06 -0.04 0.93 0.99 1iboA1 ILE 18 HD13 -0.19 -0.06 -0.11 -0.04 0.88 0.48 1iboA1 ILE 18 HG12 0.06 0.11 -0.04 -0.04 1.49 1.58 1iboA1 ASP 19 H 0.00 0.13 -0.72 -0.55 8.40 7.27 1iboA1 ASP 19 HA -0.04 0.02 0.21 -0.75 4.63 4.07 1iboA1 ASP 19 HB3 0.00 0.07 0.05 -0.04 2.70 2.77 1iboA1 ASP 19 HB2 -0.04 -0.06 -0.09 -0.04 2.71 2.49 1iboA1 GLY 20 H -0.02 0.25 0.27 -0.55 8.43 8.38 1iboA1 GLY 20 HA2 -0.01 0.02 0.15 -0.51 4.01 3.66 1iboA1 GLY 20 HA3 -0.00 0.19 0.59 -0.51 4.01 4.28