============================================================================= 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 -5.111 -7.502 -4.148 -99.200 -91.000 PHE 9 1.000 1.146 0.373 2.755 -99.200 -91.000 TRP 14 1.040 4.363 1.962 -3.036 -99.200 -91.000 TRP6 14 1.020 4.557 3.226 -5.063 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibnA3 GLY 1 H 0.06 0.00 0.08 -0.55 8.43 8.02 1ibnA3 GLY 1 HA2 0.03 0.06 0.16 -0.51 4.01 3.75 1ibnA3 GLY 1 HA3 0.04 -0.02 0.21 -0.51 4.01 3.73 1ibnA3 LEU 2 H 0.05 0.24 0.11 -0.55 8.37 8.22 1ibnA3 LEU 2 HA 0.03 0.11 0.34 -0.75 4.35 4.08 1ibnA3 LEU 2 HB3 0.07 0.00 0.09 -0.04 1.64 1.75 1ibnA3 LEU 2 HG -0.01 -0.03 -0.09 -0.04 1.64 1.47 1ibnA3 LEU 2 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 1ibnA3 LEU 2 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 1ibnA3 LEU 2 HB2 0.03 0.07 0.16 -0.04 1.64 1.86 1ibnA3 PHE 3 H 0.19 0.13 -0.19 -0.55 8.34 7.91 1ibnA3 PHE 3 HA -0.00 0.09 0.39 -0.75 4.62 4.34 1ibnA3 PHE 3 HB3 -0.01 0.04 -0.01 -0.04 3.06 3.04 1ibnA3 PHE 3 HD2 -0.01 -0.00 -0.07 -0.04 7.28 7.15 1ibnA3 PHE 3 HE2 -0.02 0.03 -0.01 -0.04 7.38 7.35 1ibnA3 PHE 3 HZ -0.02 0.04 -0.01 -0.04 7.32 7.30 1ibnA3 PHE 3 HB2 -0.01 0.00 0.09 -0.04 3.15 3.19 1ibnA3 GLY 4 H 0.14 0.35 -0.36 -0.55 8.43 8.01 1ibnA3 GLY 4 HA2 0.08 0.06 0.51 -0.51 4.01 4.15 1ibnA3 GLY 4 HA3 0.07 0.13 0.31 -0.51 4.01 4.01 1ibnA3 ALA 5 H 0.02 0.33 -0.15 -0.55 8.40 8.05 1ibnA3 ALA 5 HA 0.02 0.08 0.63 -0.75 4.34 4.32 1ibnA3 ALA 5 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1ibnA3 ILE 6 H -0.07 0.49 0.00 -0.55 8.25 8.13 1ibnA3 ILE 6 HA -0.01 0.04 0.55 -0.75 4.18 4.00 1ibnA3 ILE 6 HB -0.43 0.17 0.16 -0.04 1.89 1.75 1ibnA3 ILE 6 HG13 -0.13 0.11 -0.04 -0.04 1.21 1.12 1ibnA3 ILE 6 HG23 -0.20 -0.00 -0.02 -0.04 0.93 0.67 1ibnA3 ILE 6 HD13 -0.19 -0.00 -0.03 -0.04 0.88 0.61 1ibnA3 ILE 6 HG12 -0.13 -0.00 -0.00 -0.04 1.49 1.31 1ibnA3 ALA 7 H -0.09 0.36 -0.31 -0.55 8.40 7.81 1ibnA3 ALA 7 HA -0.10 0.01 0.43 -0.75 4.34 3.93 1ibnA3 ALA 7 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 1ibnA3 GLY 8 H 0.01 0.51 -0.13 -0.55 8.43 8.27 1ibnA3 GLY 8 HA2 0.01 0.02 0.43 -0.51 4.01 3.96 1ibnA3 GLY 8 HA3 0.03 0.05 0.31 -0.51 4.01 3.90 1ibnA3 PHE 9 H 0.15 0.55 -0.19 -0.55 8.34 8.30 1ibnA3 PHE 9 HA 0.01 -0.01 0.46 -0.75 4.62 4.33 1ibnA3 PHE 9 HB3 -0.04 0.13 0.21 -0.04 3.06 3.32 1ibnA3 PHE 9 HD2 0.00 0.05 -0.08 -0.04 7.28 7.21 1ibnA3 PHE 9 HE2 0.09 0.05 -0.10 -0.04 7.38 7.38 1ibnA3 PHE 9 HZ 0.09 -0.02 -0.20 -0.04 7.32 7.14 1ibnA3 PHE 9 HB2 -0.01 0.01 0.07 -0.04 3.15 3.17 1ibnA3 ILE 10 H 0.07 0.78 0.07 -0.55 8.25 8.61 1ibnA3 ILE 10 HA -0.26 -0.07 0.48 -0.75 4.18 3.58 1ibnA3 ILE 10 HB -0.15 0.11 0.23 -0.04 1.89 2.04 1ibnA3 ILE 10 HG13 -0.03 0.18 0.02 -0.04 1.21 1.34 1ibnA3 ILE 10 HG23 -0.46 -0.01 -0.03 -0.04 0.93 0.39 1ibnA3 ILE 10 HD13 -0.26 -0.01 -0.02 -0.04 0.88 0.55 1ibnA3 ILE 10 HG12 -0.18 -0.07 0.06 -0.04 1.49 1.27 1ibnA3 GLU 11 H -0.08 0.50 -0.41 -0.55 8.60 8.07 1ibnA3 GLU 11 HA -0.03 0.07 0.59 -0.75 4.29 4.15 1ibnA3 GLU 11 HB3 -0.02 -0.06 0.14 -0.04 1.99 2.01 1ibnA3 GLU 11 HG3 -0.03 -0.06 -0.03 -0.04 2.34 2.18 1ibnA3 GLU 11 HB2 -0.03 0.12 0.12 -0.04 2.09 2.26 1ibnA3 GLU 11 HG2 -0.08 0.04 -0.05 -0.04 2.34 2.22 1ibnA3 ASN 12 H -0.13 0.34 -0.14 -0.55 8.53 8.05 1ibnA3 ASN 12 HA -0.03 0.15 0.90 -0.75 4.76 5.03 1ibnA3 ASN 12 HB3 -0.00 -0.07 0.07 -0.04 2.79 2.75 1ibnA3 ASN 12 HD21 -0.01 0.58 -0.01 -0.04 7.03 7.55 1ibnA3 ASN 12 HD22 -0.00 -0.08 -0.07 -0.04 7.74 7.55 1ibnA3 ASN 12 HB2 -0.01 0.08 0.01 -0.04 2.88 2.92 1ibnA3 GLY 13 H -0.34 0.52 0.36 -0.55 8.43 8.42 1ibnA3 GLY 13 HA2 -0.12 0.14 0.73 -0.51 4.01 4.25 1ibnA3 GLY 13 HA3 -0.23 0.03 0.29 -0.51 4.01 3.59 1ibnA3 TRP 14 H -0.40 0.28 0.19 -0.55 7.97 7.50 1ibnA3 TRP 14 HA -0.70 0.03 0.24 -0.75 4.62 3.44 1ibnA3 TRP 14 HB3 -0.20 -0.02 0.11 -0.04 3.23 3.08 1ibnA3 TRP 14 HD1 0.03 -0.08 -0.01 -0.04 7.22 7.11 1ibnA3 TRP 14 HE1 0.01 0.03 -0.08 -0.04 10.20 10.12 1ibnA3 TRP 14 HE3 -0.08 0.06 0.03 -0.04 7.59 7.57 1ibnA3 TRP 14 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.37 1ibnA3 TRP 14 HZ3 -0.03 0.00 -0.00 -0.04 7.13 7.06 1ibnA3 TRP 14 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 1ibnA3 TRP 14 HB2 -0.28 0.19 0.27 -0.04 3.23 3.37 1ibnA3 GLU 15 H -0.13 0.14 -0.38 -0.55 8.60 7.70 1ibnA3 GLU 15 HA -0.39 0.05 0.33 -0.75 4.29 3.53 1ibnA3 GLU 15 HB3 -0.10 0.05 0.03 -0.04 1.99 1.93 1ibnA3 GLU 15 HG3 -0.20 0.01 0.07 -0.04 2.34 2.18 1ibnA3 GLU 15 HB2 -0.18 0.03 0.06 -0.04 2.09 1.95 1ibnA3 GLU 15 HG2 -0.10 0.00 -0.07 -0.04 2.34 2.13 1ibnA3 GLY 16 H 0.02 0.62 -0.17 -0.55 8.43 8.35 1ibnA3 GLY 16 HA2 0.05 0.03 0.40 -0.51 4.01 3.98 1ibnA3 GLY 16 HA3 0.17 0.06 0.31 -0.51 4.01 4.04 1ibnA3 MET 17 H 0.25 0.57 -0.24 -0.55 8.47 8.50 1ibnA3 MET 17 HA 0.13 0.12 0.71 -0.75 4.52 4.73 1ibnA3 MET 17 HB3 0.27 -0.02 0.07 -0.04 2.03 2.30 1ibnA3 MET 17 HG3 0.20 -0.04 -0.16 -0.04 2.56 2.52 1ibnA3 MET 17 HE3 0.06 0.00 0.00 -0.04 2.10 2.12 1ibnA3 MET 17 HB2 0.58 0.06 0.07 -0.04 2.15 2.82 1ibnA3 MET 17 HG2 0.09 0.03 0.03 -0.04 2.63 2.73 1ibnA3 ILE 18 H -0.04 0.20 -0.15 -0.55 8.25 7.71 1ibnA3 ILE 18 HA -0.05 0.07 0.68 -0.75 4.18 4.12 1ibnA3 ILE 18 HB -0.29 0.08 0.20 -0.04 1.89 1.83 1ibnA3 ILE 18 HG13 -0.93 0.04 -0.22 -0.04 1.21 0.07 1ibnA3 ILE 18 HG23 -0.22 0.01 -0.14 -0.04 0.93 0.54 1ibnA3 ILE 18 HD13 -1.53 -0.01 -0.05 -0.04 0.88 -0.76 1ibnA3 ILE 18 HG12 -0.56 0.01 -0.05 -0.04 1.49 0.85 1ibnA3 ASP 19 H -0.06 0.58 0.10 -0.55 8.40 8.47 1ibnA3 ASP 19 HA -0.03 0.02 0.31 -0.75 4.63 4.17 1ibnA3 ASP 19 HB3 0.00 0.09 -0.15 -0.04 2.70 2.60 1ibnA3 ASP 19 HB2 0.01 0.12 -0.04 -0.04 2.71 2.76 1ibnA3 GLY 20 H -0.01 0.09 0.12 -0.55 8.43 8.08 1ibnA3 GLY 20 HA2 -0.03 0.06 0.17 -0.51 4.01 3.70 1ibnA3 GLY 20 HA3 -0.01 0.00 0.20 -0.51 4.01 3.69