============================================================================= 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 -5.127 -7.469 -4.146 -99.200 -91.000 PHE 9 1.000 1.029 0.085 2.779 -99.200 -91.000 TRP 14 1.040 3.624 1.411 -2.590 -99.200 -91.000 TRP6 14 1.020 3.674 2.488 -4.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibnA9 GLY 1 H 0.05 0.00 0.08 -0.55 8.43 8.02 1ibnA9 GLY 1 HA2 0.03 0.06 0.16 -0.51 4.01 3.74 1ibnA9 GLY 1 HA3 0.04 -0.03 0.21 -0.51 4.01 3.72 1ibnA9 LEU 2 H 0.04 0.24 0.11 -0.55 8.37 8.21 1ibnA9 LEU 2 HA 0.02 0.11 0.34 -0.75 4.35 4.06 1ibnA9 LEU 2 HB3 0.06 0.00 0.08 -0.04 1.64 1.75 1ibnA9 LEU 2 HG -0.01 -0.03 -0.09 -0.04 1.64 1.47 1ibnA9 LEU 2 HD13 -0.01 0.02 0.04 -0.04 0.93 0.93 1ibnA9 LEU 2 HD23 0.00 0.03 -0.01 -0.04 0.89 0.87 1ibnA9 LEU 2 HB2 0.03 0.07 0.16 -0.04 1.64 1.85 1ibnA9 PHE 3 H 0.18 0.12 -0.20 -0.55 8.34 7.89 1ibnA9 PHE 3 HA -0.01 0.09 0.39 -0.75 4.62 4.34 1ibnA9 PHE 3 HB3 -0.01 0.04 -0.01 -0.04 3.06 3.03 1ibnA9 PHE 3 HD2 -0.01 -0.00 -0.07 -0.04 7.28 7.15 1ibnA9 PHE 3 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.34 1ibnA9 PHE 3 HZ -0.01 0.04 -0.01 -0.04 7.32 7.29 1ibnA9 PHE 3 HB2 -0.01 -0.00 0.08 -0.04 3.15 3.18 1ibnA9 GLY 4 H 0.13 0.39 -0.32 -0.55 8.43 8.08 1ibnA9 GLY 4 HA2 0.05 0.06 0.50 -0.51 4.01 4.11 1ibnA9 GLY 4 HA3 0.05 0.13 0.31 -0.51 4.01 3.98 1ibnA9 ALA 5 H 0.01 0.31 -0.15 -0.55 8.40 8.03 1ibnA9 ALA 5 HA 0.00 0.07 0.60 -0.75 4.34 4.26 1ibnA9 ALA 5 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 1ibnA9 ILE 6 H -0.08 0.48 -0.01 -0.55 8.25 8.08 1ibnA9 ILE 6 HA 0.01 0.04 0.55 -0.75 4.18 4.02 1ibnA9 ILE 6 HB -0.43 0.16 0.15 -0.04 1.89 1.73 1ibnA9 ILE 6 HG13 -0.12 0.11 -0.04 -0.04 1.21 1.11 1ibnA9 ILE 6 HG23 -0.15 0.00 -0.03 -0.04 0.93 0.71 1ibnA9 ILE 6 HD13 -0.15 -0.01 -0.04 -0.04 0.88 0.65 1ibnA9 ILE 6 HG12 -0.12 0.00 -0.01 -0.04 1.49 1.32 1ibnA9 ALA 7 H -0.13 0.35 -0.31 -0.55 8.40 7.76 1ibnA9 ALA 7 HA -0.20 0.01 0.39 -0.75 4.34 3.79 1ibnA9 ALA 7 HB3 -0.08 0.03 0.12 -0.04 1.41 1.45 1ibnA9 GLY 8 H -0.03 0.42 -0.20 -0.55 8.43 8.08 1ibnA9 GLY 8 HA2 -0.02 0.01 0.50 -0.51 4.01 3.99 1ibnA9 GLY 8 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 1ibnA9 PHE 9 H 0.12 0.58 -0.08 -0.55 8.34 8.41 1ibnA9 PHE 9 HA -0.01 0.17 0.36 -0.75 4.62 4.39 1ibnA9 PHE 9 HB3 -0.07 0.08 0.22 -0.04 3.06 3.24 1ibnA9 PHE 9 HD2 -0.02 0.11 -0.04 -0.04 7.28 7.29 1ibnA9 PHE 9 HE2 0.10 0.04 -0.14 -0.04 7.38 7.34 1ibnA9 PHE 9 HZ 0.11 -0.02 -0.14 -0.04 7.32 7.23 1ibnA9 PHE 9 HB2 -0.02 -0.01 0.09 -0.04 3.15 3.17 1ibnA9 ILE 10 H -0.13 0.75 -0.06 -0.55 8.25 8.25 1ibnA9 ILE 10 HA -0.79 -0.07 0.44 -0.75 4.18 3.01 1ibnA9 ILE 10 HB -0.36 0.15 0.16 -0.04 1.89 1.80 1ibnA9 ILE 10 HG13 -0.26 0.17 -0.04 -0.04 1.21 1.04 1ibnA9 ILE 10 HG23 -0.88 -0.02 -0.02 -0.04 0.93 -0.03 1ibnA9 ILE 10 HD13 -0.46 -0.02 -0.03 -0.04 0.88 0.33 1ibnA9 ILE 10 HG12 -0.76 -0.06 0.02 -0.04 1.49 0.65 1ibnA9 GLU 11 H -0.14 0.49 -0.58 -0.55 8.60 7.82 1ibnA9 GLU 11 HA -0.03 0.08 0.79 -0.75 4.29 4.37 1ibnA9 GLU 11 HB3 -0.03 -0.08 0.16 -0.04 1.99 2.00 1ibnA9 GLU 11 HG3 -0.06 -0.06 0.00 -0.04 2.34 2.19 1ibnA9 GLU 11 HB2 -0.05 0.15 0.12 -0.04 2.09 2.27 1ibnA9 GLU 11 HG2 -0.13 0.12 -0.09 -0.04 2.34 2.19 1ibnA9 ASN 12 H -0.11 0.52 -0.23 -0.55 8.53 8.16 1ibnA9 ASN 12 HA 0.01 0.07 0.79 -0.75 4.76 4.87 1ibnA9 ASN 12 HB3 0.05 -0.06 0.09 -0.04 2.79 2.83 1ibnA9 ASN 12 HD21 -0.01 0.53 -0.06 -0.04 7.03 7.45 1ibnA9 ASN 12 HD22 -0.00 -0.05 -0.09 -0.04 7.74 7.56 1ibnA9 ASN 12 HB2 0.05 0.04 -0.02 -0.04 2.88 2.90 1ibnA9 GLY 13 H -0.03 0.16 0.06 -0.55 8.43 8.07 1ibnA9 GLY 13 HA2 0.02 -0.00 0.30 -0.51 4.01 3.82 1ibnA9 GLY 13 HA3 0.12 0.21 0.67 -0.51 4.01 4.50 1ibnA9 TRP 14 H -0.33 0.36 -0.06 -0.55 7.97 7.40 1ibnA9 TRP 14 HA -1.53 0.06 0.16 -0.75 4.62 2.56 1ibnA9 TRP 14 HB3 -0.26 -0.08 0.06 -0.04 3.23 2.91 1ibnA9 TRP 14 HD1 -0.14 -0.08 -0.02 -0.04 7.22 6.94 1ibnA9 TRP 14 HE1 -0.03 0.03 -0.08 -0.04 10.20 10.08 1ibnA9 TRP 14 HE3 -0.11 0.05 0.08 -0.04 7.59 7.56 1ibnA9 TRP 14 HZ2 -0.03 -0.01 -0.01 -0.04 7.44 7.35 1ibnA9 TRP 14 HZ3 -0.05 -0.01 0.02 -0.04 7.13 7.05 1ibnA9 TRP 14 HH2 -0.03 -0.02 0.00 -0.04 7.19 7.10 1ibnA9 TRP 14 HB2 -0.45 0.17 0.14 -0.04 3.23 3.05 1ibnA9 GLU 15 H -0.09 0.09 -0.39 -0.55 8.60 7.67 1ibnA9 GLU 15 HA -0.36 0.06 0.29 -0.75 4.29 3.53 1ibnA9 GLU 15 HB3 -0.06 0.04 0.04 -0.04 1.99 1.96 1ibnA9 GLU 15 HG3 -0.18 0.00 0.06 -0.04 2.34 2.18 1ibnA9 GLU 15 HB2 -0.15 0.02 0.07 -0.04 2.09 1.99 1ibnA9 GLU 15 HG2 -0.09 0.00 -0.08 -0.04 2.34 2.14 1ibnA9 GLY 16 H 0.07 0.56 -0.20 -0.55 8.43 8.31 1ibnA9 GLY 16 HA2 0.05 0.00 0.37 -0.51 4.01 3.93 1ibnA9 GLY 16 HA3 0.15 0.06 0.30 -0.51 4.01 4.02 1ibnA9 MET 17 H 0.24 0.59 -0.19 -0.55 8.47 8.56 1ibnA9 MET 17 HA 0.14 0.17 0.75 -0.75 4.52 4.83 1ibnA9 MET 17 HB3 0.57 0.09 0.06 -0.04 2.03 2.71 1ibnA9 MET 17 HG3 0.16 0.01 0.10 -0.04 2.56 2.79 1ibnA9 MET 17 HE3 0.10 -0.01 -0.00 -0.04 2.10 2.15 1ibnA9 MET 17 HB2 0.42 -0.07 -0.00 -0.04 2.15 2.46 1ibnA9 MET 17 HG2 0.25 0.02 -0.00 -0.04 2.63 2.86 1ibnA9 ILE 18 H -0.06 0.16 -0.10 -0.55 8.25 7.70 1ibnA9 ILE 18 HA -0.09 0.07 0.70 -0.75 4.18 4.10 1ibnA9 ILE 18 HB -0.30 0.04 0.18 -0.04 1.89 1.77 1ibnA9 ILE 18 HG13 -0.87 0.05 -0.24 -0.04 1.21 0.11 1ibnA9 ILE 18 HG23 -0.26 -0.02 -0.03 -0.04 0.93 0.58 1ibnA9 ILE 18 HD13 -1.56 -0.02 -0.05 -0.04 0.88 -0.79 1ibnA9 ILE 18 HG12 -0.69 0.03 -0.05 -0.04 1.49 0.73 1ibnA9 ASP 19 H -0.05 0.47 0.06 -0.55 8.40 8.32 1ibnA9 ASP 19 HA -0.03 0.01 0.47 -0.75 4.63 4.32 1ibnA9 ASP 19 HB3 0.00 0.14 0.02 -0.04 2.70 2.82 1ibnA9 ASP 19 HB2 -0.03 -0.01 0.10 -0.04 2.71 2.73 1ibnA9 GLY 20 H -0.01 0.08 0.02 -0.55 8.43 7.98 1ibnA9 GLY 20 HA2 0.00 -0.02 0.18 -0.51 4.01 3.66 1ibnA9 GLY 20 HA3 0.01 0.16 0.43 -0.51 4.01 4.09