============================================================================= 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 -7.013 -4.140 -6.377 -99.200 -91.000 PHE 9 1.000 -0.223 -0.788 3.451 -99.200 -91.000 TRP 14 1.040 4.575 1.062 -0.053 -99.200 -91.000 TRP6 14 1.020 3.666 -1.116 -0.469 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iboA7 GLY 1 H 0.05 0.00 0.14 -0.55 8.43 8.07 1iboA7 GLY 1 HA2 0.04 0.02 0.20 -0.51 4.01 3.76 1iboA7 GLY 1 HA3 0.05 -0.03 0.16 -0.51 4.01 3.69 1iboA7 LEU 2 H 0.06 0.22 0.11 -0.55 8.37 8.21 1iboA7 LEU 2 HA 0.04 0.13 0.29 -0.75 4.35 4.06 1iboA7 LEU 2 HB3 0.09 -0.02 0.11 -0.04 1.64 1.78 1iboA7 LEU 2 HG 0.01 -0.00 -0.02 -0.04 1.64 1.59 1iboA7 LEU 2 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 1iboA7 LEU 2 HD23 0.03 0.02 -0.00 -0.04 0.89 0.90 1iboA7 LEU 2 HB2 0.05 0.05 0.16 -0.04 1.64 1.86 1iboA7 PHE 3 H 0.21 0.12 -0.05 -0.55 8.34 8.06 1iboA7 PHE 3 HA 0.03 0.12 0.37 -0.75 4.62 4.38 1iboA7 PHE 3 HB3 0.01 -0.01 0.03 -0.04 3.06 3.05 1iboA7 PHE 3 HD2 0.01 -0.00 -0.11 -0.04 7.28 7.14 1iboA7 PHE 3 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.36 1iboA7 PHE 3 HZ -0.00 0.04 -0.01 -0.04 7.32 7.31 1iboA7 PHE 3 HB2 0.01 0.02 0.11 -0.04 3.15 3.25 1iboA7 GLY 4 H 0.21 -0.00 -0.27 -0.55 8.43 7.83 1iboA7 GLY 4 HA2 0.13 0.06 0.42 -0.51 4.01 4.11 1iboA7 GLY 4 HA3 0.09 0.04 0.24 -0.51 4.01 3.88 1iboA7 ALA 5 H 0.06 0.54 -0.13 -0.55 8.40 8.32 1iboA7 ALA 5 HA 0.05 0.03 0.41 -0.75 4.34 4.08 1iboA7 ALA 5 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1iboA7 ILE 6 H 0.00 0.50 -0.06 -0.55 8.25 8.14 1iboA7 ILE 6 HA 0.14 0.05 0.40 -0.75 4.18 4.01 1iboA7 ILE 6 HB -0.17 0.05 0.27 -0.04 1.89 1.99 1iboA7 ILE 6 HG13 -0.03 0.01 0.04 -0.04 1.21 1.19 1iboA7 ILE 6 HG23 -0.16 -0.01 -0.07 -0.04 0.93 0.66 1iboA7 ILE 6 HD13 -0.06 -0.04 -0.09 -0.04 0.88 0.65 1iboA7 ILE 6 HG12 -0.01 0.00 0.02 -0.04 1.49 1.47 1iboA7 ALA 7 H -0.09 0.71 0.08 -0.55 8.40 8.56 1iboA7 ALA 7 HA -0.12 -0.00 0.42 -0.75 4.34 3.88 1iboA7 ALA 7 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.45 1iboA7 GLY 8 H 0.04 0.59 -0.29 -0.55 8.43 8.23 1iboA7 GLY 8 HA2 0.02 -0.02 0.42 -0.51 4.01 3.92 1iboA7 GLY 8 HA3 0.06 0.06 0.32 -0.51 4.01 3.93 1iboA7 PHE 9 H 0.21 0.59 -0.04 -0.55 8.34 8.54 1iboA7 PHE 9 HA 0.06 0.18 0.51 -0.75 4.62 4.62 1iboA7 PHE 9 HB3 0.05 0.14 0.26 -0.04 3.06 3.47 1iboA7 PHE 9 HD2 0.12 0.11 -0.04 -0.04 7.28 7.43 1iboA7 PHE 9 HE2 0.21 0.10 -0.07 -0.04 7.38 7.57 1iboA7 PHE 9 HZ -0.03 0.02 0.01 -0.04 7.32 7.28 1iboA7 PHE 9 HB2 0.06 -0.05 0.13 -0.04 3.15 3.25 1iboA7 ILE 10 H -0.09 0.37 -0.50 -0.55 8.25 7.49 1iboA7 ILE 10 HA -0.67 -0.06 0.19 -0.75 4.18 2.89 1iboA7 ILE 10 HB -0.25 0.08 0.18 -0.04 1.89 1.86 1iboA7 ILE 10 HG13 -1.74 -0.06 0.02 -0.04 1.21 -0.61 1iboA7 ILE 10 HG23 -0.38 -0.00 -0.04 -0.04 0.93 0.46 1iboA7 ILE 10 HD13 -0.08 -0.02 -0.14 -0.04 0.88 0.60 1iboA7 ILE 10 HG12 -0.59 -0.04 -0.01 -0.04 1.49 0.81 1iboA7 GLU 11 H -0.15 0.42 -0.40 -0.55 8.60 7.92 1iboA7 GLU 11 HA -0.15 0.09 0.76 -0.75 4.29 4.23 1iboA7 GLU 11 HB3 -0.05 -0.04 0.10 -0.04 1.99 1.95 1iboA7 GLU 11 HG3 -0.11 -0.02 0.06 -0.04 2.34 2.24 1iboA7 GLU 11 HB2 -0.08 0.12 0.08 -0.04 2.09 2.17 1iboA7 GLU 11 HG2 -0.07 -0.04 0.02 -0.04 2.34 2.21 1iboA7 ASN 12 H -0.05 0.60 -0.31 -0.55 8.53 8.22 1iboA7 ASN 12 HA 0.04 0.08 0.91 -0.75 4.76 5.02 1iboA7 ASN 12 HB3 0.07 0.05 0.06 -0.04 2.79 2.93 1iboA7 ASN 12 HD21 0.03 0.07 0.03 -0.04 7.03 7.11 1iboA7 ASN 12 HD22 0.03 -0.04 -0.01 -0.04 7.74 7.68 1iboA7 ASN 12 HB2 0.02 0.02 -0.28 -0.04 2.88 2.60 1iboA7 GLY 13 H 0.07 0.16 0.14 -0.55 8.43 8.25 1iboA7 GLY 13 HA2 0.09 0.00 0.35 -0.51 4.01 3.94 1iboA7 GLY 13 HA3 0.17 0.08 0.63 -0.51 4.01 4.39 1iboA7 TRP 14 H 0.07 -0.05 -0.39 -0.55 7.97 7.05 1iboA7 TRP 14 HA -1.10 0.08 0.28 -0.75 4.62 3.12 1iboA7 TRP 14 HB3 -0.21 -0.08 -0.12 -0.04 3.23 2.78 1iboA7 TRP 14 HD1 -0.11 0.01 -0.15 -0.04 7.22 6.92 1iboA7 TRP 14 HE1 -0.08 -0.03 -0.05 -0.04 10.20 10.01 1iboA7 TRP 14 HE3 -1.07 0.10 -0.13 -0.04 7.59 6.45 1iboA7 TRP 14 HZ2 -0.05 0.05 -0.28 -0.04 7.44 7.12 1iboA7 TRP 14 HZ3 0.08 0.01 -0.06 -0.04 7.13 7.12 1iboA7 TRP 14 HH2 -0.01 0.01 -0.05 -0.04 7.19 7.10 1iboA7 TRP 14 HB2 -0.45 0.15 -0.13 -0.04 3.23 2.76 1iboA7 GLU 15 H -1.59 0.20 -0.06 -0.55 8.60 6.61 1iboA7 GLU 15 HA -0.62 -0.01 0.64 -0.75 4.29 3.55 1iboA7 GLU 15 HB3 -0.17 0.01 0.09 -0.04 1.99 1.88 1iboA7 GLU 15 HG3 -0.21 -0.02 0.03 -0.04 2.34 2.09 1iboA7 GLU 15 HB2 -0.16 0.19 -0.19 -0.04 2.09 1.89 1iboA7 GLU 15 HG2 -0.24 -0.02 -0.11 -0.04 2.34 1.93 1iboA7 GLY 16 H -0.92 -0.06 0.14 -0.55 8.43 7.04 1iboA7 GLY 16 HA2 -0.34 0.08 0.19 -0.51 4.01 3.43 1iboA7 GLY 16 HA3 -0.71 0.18 0.68 -0.51 4.01 3.65 1iboA7 MET 17 H -0.17 -0.02 0.13 -0.55 8.47 7.86 1iboA7 MET 17 HA 0.15 0.25 0.74 -0.75 4.52 4.90 1iboA7 MET 17 HB3 0.56 0.03 0.04 -0.04 2.03 2.61 1iboA7 MET 17 HG3 0.15 0.05 0.13 -0.04 2.56 2.85 1iboA7 MET 17 HE3 -0.00 0.00 0.00 -0.04 2.10 2.06 1iboA7 MET 17 HB2 0.63 0.02 -0.10 -0.04 2.15 2.66 1iboA7 MET 17 HG2 0.13 -0.02 0.16 -0.04 2.63 2.86 1iboA7 ILE 18 H -0.07 -0.04 0.00 -0.55 8.25 7.58 1iboA7 ILE 18 HA 0.04 0.22 0.64 -0.75 4.18 4.33 1iboA7 ILE 18 HB -0.06 0.02 0.15 -0.04 1.89 1.96 1iboA7 ILE 18 HG13 0.16 0.02 -0.20 -0.04 1.21 1.15 1iboA7 ILE 18 HG23 0.01 0.02 0.06 -0.04 0.93 0.98 1iboA7 ILE 18 HD13 -0.30 -0.08 -0.09 -0.04 0.88 0.37 1iboA7 ILE 18 HG12 0.06 0.11 -0.04 -0.04 1.49 1.57 1iboA7 ASP 19 H 0.02 0.33 -0.79 -0.55 8.40 7.41 1iboA7 ASP 19 HA -0.01 0.13 0.76 -0.75 4.63 4.75 1iboA7 ASP 19 HB3 -0.01 0.03 -0.03 -0.04 2.70 2.65 1iboA7 ASP 19 HB2 -0.04 -0.02 -0.20 -0.04 2.71 2.41 1iboA7 GLY 20 H 0.00 0.22 -0.07 -0.55 8.43 8.03 1iboA7 GLY 20 HA2 0.00 0.06 0.06 -0.51 4.01 3.62 1iboA7 GLY 20 HA3 0.01 0.19 0.48 -0.51 4.01 4.18