============================================================================= 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 -7.658 -3.452 -6.568 -99.200 -91.000 PHE 9 1.000 -0.305 -1.297 3.542 -99.200 -91.000 TRP 14 1.040 4.939 0.355 0.324 -99.200 -91.000 TRP6 14 1.020 4.164 -1.647 -0.718 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iboA14 GLY 1 H 0.04 0.00 0.14 -0.55 8.43 8.07 1iboA14 GLY 1 HA2 0.04 0.00 0.21 -0.51 4.01 3.75 1iboA14 GLY 1 HA3 0.05 -0.03 0.15 -0.51 4.01 3.68 1iboA14 LEU 2 H 0.06 0.21 0.11 -0.55 8.37 8.20 1iboA14 LEU 2 HA 0.03 0.13 0.27 -0.75 4.35 4.04 1iboA14 LEU 2 HB3 0.09 -0.03 0.12 -0.04 1.64 1.78 1iboA14 LEU 2 HG 0.01 -0.00 -0.04 -0.04 1.64 1.57 1iboA14 LEU 2 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 1iboA14 LEU 2 HD23 0.03 0.02 -0.00 -0.04 0.89 0.90 1iboA14 LEU 2 HB2 0.05 0.05 0.16 -0.04 1.64 1.86 1iboA14 PHE 3 H 0.21 0.12 -0.05 -0.55 8.34 8.07 1iboA14 PHE 3 HA 0.03 0.11 0.37 -0.75 4.62 4.37 1iboA14 PHE 3 HB3 0.01 -0.01 0.04 -0.04 3.06 3.06 1iboA14 PHE 3 HD2 0.01 -0.00 -0.11 -0.04 7.28 7.13 1iboA14 PHE 3 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 1iboA14 PHE 3 HZ 0.01 0.04 -0.01 -0.04 7.32 7.31 1iboA14 PHE 3 HB2 0.01 0.02 0.11 -0.04 3.15 3.25 1iboA14 GLY 4 H 0.22 0.01 -0.22 -0.55 8.43 7.90 1iboA14 GLY 4 HA2 0.14 0.07 0.40 -0.51 4.01 4.10 1iboA14 GLY 4 HA3 0.10 0.06 0.24 -0.51 4.01 3.89 1iboA14 ALA 5 H 0.06 0.56 -0.15 -0.55 8.40 8.33 1iboA14 ALA 5 HA 0.06 0.03 0.40 -0.75 4.34 4.07 1iboA14 ALA 5 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 1iboA14 ILE 6 H 0.00 0.52 -0.05 -0.55 8.25 8.18 1iboA14 ILE 6 HA 0.10 0.04 0.40 -0.75 4.18 3.97 1iboA14 ILE 6 HB -0.16 0.06 0.27 -0.04 1.89 2.01 1iboA14 ILE 6 HG13 -0.04 0.02 0.05 -0.04 1.21 1.19 1iboA14 ILE 6 HG23 -0.14 -0.01 -0.07 -0.04 0.93 0.67 1iboA14 ILE 6 HD13 -0.07 -0.03 -0.08 -0.04 0.88 0.66 1iboA14 ILE 6 HG12 -0.04 -0.00 0.02 -0.04 1.49 1.43 1iboA14 ALA 7 H -0.09 0.71 0.09 -0.55 8.40 8.56 1iboA14 ALA 7 HA -0.08 0.00 0.39 -0.75 4.34 3.90 1iboA14 ALA 7 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.42 1iboA14 GLY 8 H 0.05 0.51 -0.35 -0.55 8.43 8.09 1iboA14 GLY 8 HA2 0.01 0.02 0.55 -0.51 4.01 4.07 1iboA14 GLY 8 HA3 0.05 0.06 0.31 -0.51 4.01 3.92 1iboA14 PHE 9 H 0.21 0.67 0.04 -0.55 8.34 8.70 1iboA14 PHE 9 HA 0.05 0.21 0.43 -0.75 4.62 4.55 1iboA14 PHE 9 HB3 0.04 0.14 0.28 -0.04 3.06 3.48 1iboA14 PHE 9 HD2 0.11 0.11 -0.06 -0.04 7.28 7.39 1iboA14 PHE 9 HE2 0.18 0.07 -0.16 -0.04 7.38 7.43 1iboA14 PHE 9 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.25 1iboA14 PHE 9 HB2 0.05 -0.03 0.15 -0.04 3.15 3.27 1iboA14 ILE 10 H -0.03 0.36 -0.55 -0.55 8.25 7.48 1iboA14 ILE 10 HA -0.44 -0.06 0.19 -0.75 4.18 3.12 1iboA14 ILE 10 HB -0.15 0.09 0.12 -0.04 1.89 1.91 1iboA14 ILE 10 HG13 -1.14 -0.07 0.04 -0.04 1.21 0.00 1iboA14 ILE 10 HG23 -0.34 -0.00 -0.07 -0.04 0.93 0.47 1iboA14 ILE 10 HD13 0.16 -0.02 -0.11 -0.04 0.88 0.87 1iboA14 ILE 10 HG12 -0.38 -0.04 -0.00 -0.04 1.49 1.04 1iboA14 GLU 11 H -0.17 0.49 -0.51 -0.55 8.60 7.86 1iboA14 GLU 11 HA -0.21 0.09 0.73 -0.75 4.29 4.15 1iboA14 GLU 11 HB3 -0.09 0.07 0.04 -0.04 1.99 1.97 1iboA14 GLU 11 HG3 -0.07 -0.02 0.16 -0.04 2.34 2.36 1iboA14 GLU 11 HB2 -0.18 -0.02 -0.11 -0.04 2.09 1.74 1iboA14 GLU 11 HG2 -0.09 -0.03 0.04 -0.04 2.34 2.23 1iboA14 ASN 12 H -0.12 0.53 -0.19 -0.55 8.53 8.20 1iboA14 ASN 12 HA 0.01 0.09 0.81 -0.75 4.76 4.91 1iboA14 ASN 12 HB3 0.05 0.02 -0.05 -0.04 2.79 2.77 1iboA14 ASN 12 HD21 0.10 0.02 0.00 -0.04 7.03 7.11 1iboA14 ASN 12 HD22 0.06 -0.04 -0.05 -0.04 7.74 7.67 1iboA14 ASN 12 HB2 0.00 0.04 -0.23 -0.04 2.88 2.66 1iboA14 GLY 13 H 0.02 0.18 0.06 -0.55 8.43 8.15 1iboA14 GLY 13 HA2 0.08 0.00 0.33 -0.51 4.01 3.92 1iboA14 GLY 13 HA3 0.18 0.12 0.75 -0.51 4.01 4.54 1iboA14 TRP 14 H -0.15 0.10 -0.21 -0.55 7.97 7.16 1iboA14 TRP 14 HA -0.80 0.02 0.41 -0.75 4.62 3.49 1iboA14 TRP 14 HB3 -0.32 -0.05 -0.17 -0.04 3.23 2.65 1iboA14 TRP 14 HD1 -0.12 0.04 -0.31 -0.04 7.22 6.79 1iboA14 TRP 14 HE1 -0.06 -0.13 -0.11 -0.04 10.20 9.85 1iboA14 TRP 14 HE3 -0.42 0.05 -0.09 -0.04 7.59 7.10 1iboA14 TRP 14 HZ2 -0.03 -0.19 0.05 -0.04 7.44 7.22 1iboA14 TRP 14 HZ3 0.06 0.00 -0.04 -0.04 7.13 7.11 1iboA14 TRP 14 HH2 -0.01 0.00 -0.00 -0.04 7.19 7.14 1iboA14 TRP 14 HB2 -0.74 0.06 -0.04 -0.04 3.23 2.47 1iboA14 GLU 15 H -1.11 0.18 -0.03 -0.55 8.60 7.09 1iboA14 GLU 15 HA -0.40 0.01 0.18 -0.75 4.29 3.33 1iboA14 GLU 15 HB3 -0.12 0.18 0.11 -0.04 1.99 2.13 1iboA14 GLU 15 HG3 -0.22 -0.03 0.07 -0.04 2.34 2.12 1iboA14 GLU 15 HB2 -0.18 0.00 0.06 -0.04 2.09 1.93 1iboA14 GLU 15 HG2 -0.14 0.03 -0.05 -0.04 2.34 2.14 1iboA14 GLY 16 H -0.52 0.11 -0.13 -0.55 8.43 7.34 1iboA14 GLY 16 HA2 -0.34 0.15 0.21 -0.51 4.01 3.53 1iboA14 GLY 16 HA3 -0.63 0.04 0.51 -0.51 4.01 3.42 1iboA14 MET 17 H 0.48 0.20 0.10 -0.55 8.47 8.70 1iboA14 MET 17 HA 0.11 0.14 0.32 -0.75 4.52 4.33 1iboA14 MET 17 HB3 0.12 0.04 0.18 -0.04 2.03 2.33 1iboA14 MET 17 HG3 0.11 0.03 0.03 -0.04 2.56 2.69 1iboA14 MET 17 HE3 0.24 0.01 0.02 -0.04 2.10 2.33 1iboA14 MET 17 HB2 0.26 0.02 0.09 -0.04 2.15 2.48 1iboA14 MET 17 HG2 0.12 0.03 0.05 -0.04 2.63 2.79 1iboA14 ILE 18 H 0.28 0.04 -1.09 -0.55 8.25 6.94 1iboA14 ILE 18 HA 0.11 0.17 0.70 -0.75 4.18 4.40 1iboA14 ILE 18 HB 0.34 -0.03 0.06 -0.04 1.89 2.21 1iboA14 ILE 18 HG13 0.40 -0.16 -0.20 -0.04 1.21 1.21 1iboA14 ILE 18 HG23 0.08 0.01 0.03 -0.04 0.93 1.01 1iboA14 ILE 18 HD13 -0.13 0.04 -0.01 -0.04 0.88 0.73 1iboA14 ILE 18 HG12 0.07 0.07 -0.12 -0.04 1.49 1.46 1iboA14 ASP 19 H 0.06 0.34 -0.57 -0.55 8.40 7.68 1iboA14 ASP 19 HA 0.02 0.09 0.73 -0.75 4.63 4.71 1iboA14 ASP 19 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 1iboA14 ASP 19 HB2 -0.01 0.06 -0.05 -0.04 2.71 2.68 1iboA14 GLY 20 H 0.02 0.19 -0.07 -0.55 8.43 8.03 1iboA14 GLY 20 HA2 0.01 0.05 0.07 -0.51 4.01 3.63 1iboA14 GLY 20 HA3 0.01 0.21 0.59 -0.51 4.01 4.31