============================================================================= 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 -5.001 -7.366 -4.106 -99.200 -91.000 PHE 9 1.000 1.169 0.333 2.558 -99.200 -91.000 TRP 14 1.040 3.624 1.747 -3.092 -99.200 -91.000 TRP6 14 1.020 3.557 2.721 -5.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibnA12 GLY 1 H 0.05 0.00 0.08 -0.55 8.43 8.02 1ibnA12 GLY 1 HA2 0.03 0.06 0.16 -0.51 4.01 3.74 1ibnA12 GLY 1 HA3 0.04 -0.02 0.21 -0.51 4.01 3.73 1ibnA12 LEU 2 H 0.04 0.24 0.11 -0.55 8.37 8.22 1ibnA12 LEU 2 HA 0.02 0.11 0.35 -0.75 4.35 4.08 1ibnA12 LEU 2 HB3 0.06 0.00 0.09 -0.04 1.64 1.75 1ibnA12 LEU 2 HG -0.02 -0.03 -0.09 -0.04 1.64 1.46 1ibnA12 LEU 2 HD13 -0.01 0.02 0.04 -0.04 0.93 0.93 1ibnA12 LEU 2 HD23 0.00 0.03 -0.00 -0.04 0.89 0.88 1ibnA12 LEU 2 HB2 0.03 0.07 0.16 -0.04 1.64 1.85 1ibnA12 PHE 3 H 0.18 0.13 -0.18 -0.55 8.34 7.91 1ibnA12 PHE 3 HA -0.01 0.09 0.40 -0.75 4.62 4.35 1ibnA12 PHE 3 HB3 -0.01 0.04 -0.01 -0.04 3.06 3.04 1ibnA12 PHE 3 HD2 -0.02 -0.00 -0.07 -0.04 7.28 7.14 1ibnA12 PHE 3 HE2 -0.02 0.03 -0.01 -0.04 7.38 7.34 1ibnA12 PHE 3 HZ -0.02 0.04 -0.01 -0.04 7.32 7.29 1ibnA12 PHE 3 HB2 -0.01 0.00 0.09 -0.04 3.15 3.19 1ibnA12 GLY 4 H 0.13 0.31 -0.38 -0.55 8.43 7.95 1ibnA12 GLY 4 HA2 0.07 0.06 0.49 -0.51 4.01 4.13 1ibnA12 GLY 4 HA3 0.06 0.13 0.31 -0.51 4.01 4.00 1ibnA12 ALA 5 H 0.01 0.33 -0.19 -0.55 8.40 8.01 1ibnA12 ALA 5 HA 0.01 0.09 0.67 -0.75 4.34 4.36 1ibnA12 ALA 5 HB3 -0.00 0.03 0.10 -0.04 1.41 1.49 1ibnA12 ILE 6 H -0.09 0.50 0.04 -0.55 8.25 8.14 1ibnA12 ILE 6 HA -0.03 0.04 0.55 -0.75 4.18 4.00 1ibnA12 ILE 6 HB -0.46 0.14 0.16 -0.04 1.89 1.69 1ibnA12 ILE 6 HG13 -0.14 0.12 -0.00 -0.04 1.21 1.15 1ibnA12 ILE 6 HG23 -0.20 0.00 -0.00 -0.04 0.93 0.68 1ibnA12 ILE 6 HD13 -0.20 -0.00 -0.03 -0.04 0.88 0.61 1ibnA12 ILE 6 HG12 -0.15 0.00 0.01 -0.04 1.49 1.31 1ibnA12 ALA 7 H -0.11 0.38 -0.30 -0.55 8.40 7.82 1ibnA12 ALA 7 HA -0.15 0.02 0.44 -0.75 4.34 3.89 1ibnA12 ALA 7 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 1ibnA12 GLY 8 H -0.01 0.53 -0.14 -0.55 8.43 8.26 1ibnA12 GLY 8 HA2 -0.01 0.02 0.42 -0.51 4.01 3.93 1ibnA12 GLY 8 HA3 0.02 0.05 0.32 -0.51 4.01 3.89 1ibnA12 PHE 9 H 0.13 0.52 -0.26 -0.55 8.34 8.17 1ibnA12 PHE 9 HA 0.00 -0.01 0.52 -0.75 4.62 4.37 1ibnA12 PHE 9 HB3 -0.07 0.13 0.23 -0.04 3.06 3.31 1ibnA12 PHE 9 HD2 -0.02 0.04 -0.05 -0.04 7.28 7.21 1ibnA12 PHE 9 HE2 0.09 0.05 -0.10 -0.04 7.38 7.38 1ibnA12 PHE 9 HZ 0.10 0.02 -0.20 -0.04 7.32 7.21 1ibnA12 PHE 9 HB2 -0.02 0.00 0.07 -0.04 3.15 3.16 1ibnA12 ILE 10 H -0.03 0.75 0.10 -0.55 8.25 8.52 1ibnA12 ILE 10 HA -0.56 -0.07 0.47 -0.75 4.18 3.27 1ibnA12 ILE 10 HB -0.28 0.10 0.23 -0.04 1.89 1.89 1ibnA12 ILE 10 HG13 -0.12 0.18 0.07 -0.04 1.21 1.31 1ibnA12 ILE 10 HG23 -0.82 -0.01 -0.02 -0.04 0.93 0.03 1ibnA12 ILE 10 HD13 -0.37 -0.02 -0.02 -0.04 0.88 0.44 1ibnA12 ILE 10 HG12 -0.57 -0.06 0.07 -0.04 1.49 0.90 1ibnA12 GLU 11 H -0.11 0.51 -0.44 -0.55 8.60 8.02 1ibnA12 GLU 11 HA -0.05 0.06 0.61 -0.75 4.29 4.16 1ibnA12 GLU 11 HB3 -0.02 -0.06 0.10 -0.04 1.99 1.97 1ibnA12 GLU 11 HG3 -0.05 -0.07 -0.07 -0.04 2.34 2.12 1ibnA12 GLU 11 HB2 -0.04 0.11 0.11 -0.04 2.09 2.23 1ibnA12 GLU 11 HG2 -0.11 0.02 -0.09 -0.04 2.34 2.13 1ibnA12 ASN 12 H -0.09 0.36 -0.06 -0.55 8.53 8.19 1ibnA12 ASN 12 HA -0.01 0.14 0.91 -0.75 4.76 5.05 1ibnA12 ASN 12 HB3 0.01 -0.07 0.08 -0.04 2.79 2.78 1ibnA12 ASN 12 HD21 -0.00 0.57 0.02 -0.04 7.03 7.58 1ibnA12 ASN 12 HD22 -0.00 -0.08 -0.07 -0.04 7.74 7.55 1ibnA12 ASN 12 HB2 0.02 0.09 0.03 -0.04 2.88 2.97 1ibnA12 GLY 13 H -0.20 0.51 0.38 -0.55 8.43 8.57 1ibnA12 GLY 13 HA2 -0.04 0.13 0.72 -0.51 4.01 4.31 1ibnA12 GLY 13 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 1ibnA12 TRP 14 H -0.32 0.29 0.19 -0.55 7.97 7.58 1ibnA12 TRP 14 HA -1.27 0.03 0.17 -0.75 4.62 2.79 1ibnA12 TRP 14 HB3 -0.23 -0.04 0.06 -0.04 3.23 2.98 1ibnA12 TRP 14 HD1 -0.07 -0.07 0.02 -0.04 7.22 7.06 1ibnA12 TRP 14 HE1 -0.00 0.03 -0.07 -0.04 10.20 10.12 1ibnA12 TRP 14 HE3 -0.09 0.07 0.05 -0.04 7.59 7.58 1ibnA12 TRP 14 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.37 1ibnA12 TRP 14 HZ3 -0.04 -0.00 0.01 -0.04 7.13 7.06 1ibnA12 TRP 14 HH2 -0.02 -0.01 -0.00 -0.04 7.19 7.11 1ibnA12 TRP 14 HB2 -0.35 0.20 0.23 -0.04 3.23 3.28 1ibnA12 GLU 15 H -0.10 0.14 -0.40 -0.55 8.60 7.70 1ibnA12 GLU 15 HA -0.33 0.04 0.26 -0.75 4.29 3.51 1ibnA12 GLU 15 HB3 -0.07 0.06 0.04 -0.04 1.99 1.98 1ibnA12 GLU 15 HG3 -0.17 -0.02 0.08 -0.04 2.34 2.20 1ibnA12 GLU 15 HB2 -0.14 0.03 0.06 -0.04 2.09 2.00 1ibnA12 GLU 15 HG2 -0.08 -0.01 -0.04 -0.04 2.34 2.16 1ibnA12 GLY 16 H 0.05 0.47 -0.23 -0.55 8.43 8.17 1ibnA12 GLY 16 HA2 0.06 0.00 0.38 -0.51 4.01 3.94 1ibnA12 GLY 16 HA3 0.16 0.04 0.28 -0.51 4.01 3.98 1ibnA12 MET 17 H 0.22 0.55 -0.19 -0.55 8.47 8.50 1ibnA12 MET 17 HA 0.15 0.17 0.71 -0.75 4.52 4.79 1ibnA12 MET 17 HB3 0.38 -0.04 -0.02 -0.04 2.03 2.31 1ibnA12 MET 17 HG3 0.24 -0.08 0.01 -0.04 2.56 2.69 1ibnA12 MET 17 HE3 0.03 -0.02 0.02 -0.04 2.10 2.09 1ibnA12 MET 17 HB2 0.64 -0.01 0.08 -0.04 2.15 2.82 1ibnA12 MET 17 HG2 0.16 0.02 0.03 -0.04 2.63 2.80 1ibnA12 ILE 18 H -0.06 0.20 -0.08 -0.55 8.25 7.77 1ibnA12 ILE 18 HA -0.11 0.07 0.70 -0.75 4.18 4.09 1ibnA12 ILE 18 HB -0.29 0.02 0.23 -0.04 1.89 1.81 1ibnA12 ILE 18 HG13 -0.82 0.05 -0.21 -0.04 1.21 0.19 1ibnA12 ILE 18 HG23 -0.27 -0.02 -0.03 -0.04 0.93 0.57 1ibnA12 ILE 18 HD13 -1.52 -0.02 -0.05 -0.04 0.88 -0.75 1ibnA12 ILE 18 HG12 -0.74 0.03 -0.07 -0.04 1.49 0.66 1ibnA12 ASP 19 H -0.07 0.59 0.23 -0.55 8.40 8.60 1ibnA12 ASP 19 HA -0.03 0.06 0.63 -0.75 4.63 4.53 1ibnA12 ASP 19 HB3 -0.01 0.05 0.05 -0.04 2.70 2.74 1ibnA12 ASP 19 HB2 -0.04 -0.02 0.11 -0.04 2.71 2.72 1ibnA12 GLY 20 H -0.00 0.07 -0.01 -0.55 8.43 7.94 1ibnA12 GLY 20 HA2 0.01 -0.02 0.15 -0.51 4.01 3.64 1ibnA12 GLY 20 HA3 0.02 0.15 0.32 -0.51 4.01 3.99