============================================================================= 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 -5.196 -7.330 -4.262 -99.200 -91.000 PHE 9 1.000 1.258 0.568 2.796 -99.200 -91.000 TRP 14 1.040 3.892 1.900 -2.803 -99.200 -91.000 TRP6 14 1.020 3.648 2.802 -5.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibnA1 GLY 1 H 0.05 0.00 0.08 -0.55 8.43 8.02 1ibnA1 GLY 1 HA2 0.03 0.06 0.16 -0.51 4.01 3.74 1ibnA1 GLY 1 HA3 0.04 -0.03 0.21 -0.51 4.01 3.72 1ibnA1 LEU 2 H 0.04 0.24 0.11 -0.55 8.37 8.21 1ibnA1 LEU 2 HA 0.02 0.11 0.34 -0.75 4.35 4.07 1ibnA1 LEU 2 HB3 0.06 0.00 0.09 -0.04 1.64 1.75 1ibnA1 LEU 2 HG -0.01 -0.03 -0.09 -0.04 1.64 1.46 1ibnA1 LEU 2 HD13 -0.01 0.01 0.04 -0.04 0.93 0.94 1ibnA1 LEU 2 HD23 0.00 0.03 -0.00 -0.04 0.89 0.88 1ibnA1 LEU 2 HB2 0.03 0.07 0.16 -0.04 1.64 1.85 1ibnA1 PHE 3 H 0.18 0.12 -0.20 -0.55 8.34 7.89 1ibnA1 PHE 3 HA -0.01 0.08 0.40 -0.75 4.62 4.34 1ibnA1 PHE 3 HB3 -0.01 0.04 -0.01 -0.04 3.06 3.03 1ibnA1 PHE 3 HD2 -0.02 -0.00 -0.08 -0.04 7.28 7.14 1ibnA1 PHE 3 HE2 -0.03 0.03 -0.02 -0.04 7.38 7.33 1ibnA1 PHE 3 HZ -0.03 0.04 -0.01 -0.04 7.32 7.28 1ibnA1 PHE 3 HB2 -0.01 -0.00 0.08 -0.04 3.15 3.18 1ibnA1 GLY 4 H 0.13 0.39 -0.32 -0.55 8.43 8.09 1ibnA1 GLY 4 HA2 0.07 0.06 0.49 -0.51 4.01 4.12 1ibnA1 GLY 4 HA3 0.06 0.13 0.30 -0.51 4.01 3.99 1ibnA1 ALA 5 H 0.01 0.33 -0.17 -0.55 8.40 8.03 1ibnA1 ALA 5 HA 0.01 0.09 0.65 -0.75 4.34 4.33 1ibnA1 ALA 5 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 1ibnA1 ILE 6 H -0.08 0.50 0.03 -0.55 8.25 8.16 1ibnA1 ILE 6 HA -0.02 0.04 0.56 -0.75 4.18 4.01 1ibnA1 ILE 6 HB -0.43 0.14 0.15 -0.04 1.89 1.72 1ibnA1 ILE 6 HG13 -0.12 0.12 -0.03 -0.04 1.21 1.13 1ibnA1 ILE 6 HG23 -0.19 0.00 -0.03 -0.04 0.93 0.67 1ibnA1 ILE 6 HD13 -0.16 -0.01 -0.04 -0.04 0.88 0.64 1ibnA1 ILE 6 HG12 -0.11 0.00 0.01 -0.04 1.49 1.34 1ibnA1 ALA 7 H -0.13 0.37 -0.31 -0.55 8.40 7.78 1ibnA1 ALA 7 HA -0.17 0.01 0.35 -0.75 4.34 3.78 1ibnA1 ALA 7 HB3 -0.05 0.04 0.11 -0.04 1.41 1.47 1ibnA1 GLY 8 H -0.02 0.44 -0.22 -0.55 8.43 8.09 1ibnA1 GLY 8 HA2 -0.00 -0.00 0.47 -0.51 4.01 3.96 1ibnA1 GLY 8 HA3 0.02 0.06 0.32 -0.51 4.01 3.91 1ibnA1 PHE 9 H 0.12 0.53 -0.10 -0.55 8.34 8.34 1ibnA1 PHE 9 HA 0.00 0.20 0.33 -0.75 4.62 4.39 1ibnA1 PHE 9 HB3 -0.08 0.09 0.19 -0.04 3.06 3.23 1ibnA1 PHE 9 HD2 -0.02 0.09 -0.05 -0.04 7.28 7.26 1ibnA1 PHE 9 HE2 0.08 0.04 -0.13 -0.04 7.38 7.33 1ibnA1 PHE 9 HZ 0.10 0.01 -0.16 -0.04 7.32 7.24 1ibnA1 PHE 9 HB2 -0.03 -0.00 0.09 -0.04 3.15 3.17 1ibnA1 ILE 10 H -0.09 0.73 -0.04 -0.55 8.25 8.30 1ibnA1 ILE 10 HA -0.64 -0.06 0.41 -0.75 4.18 3.13 1ibnA1 ILE 10 HB -0.29 0.13 0.15 -0.04 1.89 1.84 1ibnA1 ILE 10 HG13 -0.19 0.18 -0.02 -0.04 1.21 1.14 1ibnA1 ILE 10 HG23 -0.75 -0.02 -0.02 -0.04 0.93 0.10 1ibnA1 ILE 10 HD13 -0.39 -0.02 -0.04 -0.04 0.88 0.39 1ibnA1 ILE 10 HG12 -0.56 -0.06 0.02 -0.04 1.49 0.85 1ibnA1 GLU 11 H -0.11 0.49 -0.54 -0.55 8.60 7.90 1ibnA1 GLU 11 HA 0.02 0.08 0.80 -0.75 4.29 4.43 1ibnA1 GLU 11 HB3 -0.01 -0.08 0.16 -0.04 1.99 2.01 1ibnA1 GLU 11 HG3 -0.04 -0.06 -0.01 -0.04 2.34 2.19 1ibnA1 GLU 11 HB2 -0.03 0.13 0.11 -0.04 2.09 2.26 1ibnA1 GLU 11 HG2 -0.10 0.12 -0.10 -0.04 2.34 2.22 1ibnA1 ASN 12 H -0.11 0.51 -0.19 -0.55 8.53 8.19 1ibnA1 ASN 12 HA -0.00 0.06 0.79 -0.75 4.76 4.86 1ibnA1 ASN 12 HB3 0.04 -0.06 0.09 -0.04 2.79 2.81 1ibnA1 ASN 12 HD21 -0.00 0.52 -0.03 -0.04 7.03 7.48 1ibnA1 ASN 12 HD22 0.00 -0.06 -0.08 -0.04 7.74 7.57 1ibnA1 ASN 12 HB2 0.04 0.05 0.01 -0.04 2.88 2.93 1ibnA1 GLY 13 H -0.06 0.14 0.07 -0.55 8.43 8.04 1ibnA1 GLY 13 HA2 0.00 -0.01 0.30 -0.51 4.01 3.80 1ibnA1 GLY 13 HA3 0.09 0.23 0.76 -0.51 4.01 4.58 1ibnA1 TRP 14 H -0.41 0.44 -0.04 -0.55 7.97 7.41 1ibnA1 TRP 14 HA -1.14 0.06 0.22 -0.75 4.62 3.01 1ibnA1 TRP 14 HB3 -0.26 -0.07 0.06 -0.04 3.23 2.92 1ibnA1 TRP 14 HD1 -0.08 -0.08 -0.01 -0.04 7.22 7.01 1ibnA1 TRP 14 HE1 -0.01 0.03 -0.08 -0.04 10.20 10.10 1ibnA1 TRP 14 HE3 -0.11 0.08 0.09 -0.04 7.59 7.62 1ibnA1 TRP 14 HZ2 -0.02 -0.00 -0.01 -0.04 7.44 7.36 1ibnA1 TRP 14 HZ3 -0.05 -0.02 0.03 -0.04 7.13 7.05 1ibnA1 TRP 14 HH2 -0.02 -0.02 0.00 -0.04 7.19 7.11 1ibnA1 TRP 14 HB2 -0.46 0.14 0.13 -0.04 3.23 3.01 1ibnA1 GLU 15 H -0.10 0.09 -0.36 -0.55 8.60 7.68 1ibnA1 GLU 15 HA -0.37 0.06 0.30 -0.75 4.29 3.53 1ibnA1 GLU 15 HB3 -0.08 0.03 0.04 -0.04 1.99 1.94 1ibnA1 GLU 15 HG3 -0.19 0.00 0.06 -0.04 2.34 2.18 1ibnA1 GLU 15 HB2 -0.16 0.02 0.08 -0.04 2.09 1.99 1ibnA1 GLU 15 HG2 -0.09 0.01 -0.08 -0.04 2.34 2.13 1ibnA1 GLY 16 H 0.04 0.54 -0.23 -0.55 8.43 8.23 1ibnA1 GLY 16 HA2 0.03 0.01 0.38 -0.51 4.01 3.91 1ibnA1 GLY 16 HA3 0.12 0.06 0.30 -0.51 4.01 3.98 1ibnA1 MET 17 H 0.17 0.54 -0.24 -0.55 8.47 8.39 1ibnA1 MET 17 HA 0.12 0.17 0.75 -0.75 4.52 4.80 1ibnA1 MET 17 HB3 0.29 -0.03 0.07 -0.04 2.03 2.32 1ibnA1 MET 17 HG3 0.31 -0.05 -0.05 -0.04 2.56 2.73 1ibnA1 MET 17 HE3 0.08 0.03 0.08 -0.04 2.10 2.24 1ibnA1 MET 17 HB2 0.52 0.05 0.08 -0.04 2.15 2.76 1ibnA1 MET 17 HG2 0.21 0.01 -0.16 -0.04 2.63 2.65 1ibnA1 ILE 18 H -0.09 0.15 -0.09 -0.55 8.25 7.67 1ibnA1 ILE 18 HA -0.11 0.06 0.68 -0.75 4.18 4.05 1ibnA1 ILE 18 HB -0.32 0.04 0.19 -0.04 1.89 1.76 1ibnA1 ILE 18 HG13 -1.04 0.05 -0.26 -0.04 1.21 -0.07 1ibnA1 ILE 18 HG23 -0.27 -0.02 -0.05 -0.04 0.93 0.55 1ibnA1 ILE 18 HD13 -1.51 -0.02 -0.04 -0.04 0.88 -0.73 1ibnA1 ILE 18 HG12 -0.86 0.03 -0.03 -0.04 1.49 0.59 1ibnA1 ASP 19 H -0.06 0.42 0.03 -0.55 8.40 8.24 1ibnA1 ASP 19 HA -0.04 0.01 0.38 -0.75 4.63 4.23 1ibnA1 ASP 19 HB3 -0.00 0.14 0.00 -0.04 2.70 2.79 1ibnA1 ASP 19 HB2 -0.04 0.01 0.10 -0.04 2.71 2.74 1ibnA1 GLY 20 H -0.01 0.08 0.03 -0.55 8.43 7.98 1ibnA1 GLY 20 HA2 0.00 -0.01 0.18 -0.51 4.01 3.67 1ibnA1 GLY 20 HA3 0.01 0.15 0.34 -0.51 4.01 4.00