============================================================================= 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 -5.070 -7.209 -4.237 -99.200 -91.000 PHE 9 1.000 1.092 0.261 2.843 -99.200 -91.000 TRP 14 1.040 4.710 2.182 -3.354 -99.200 -91.000 TRP6 14 1.020 4.646 3.691 -5.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibnA15 GLY 1 H 0.06 0.00 0.08 -0.55 8.43 8.02 1ibnA15 GLY 1 HA2 0.03 0.06 0.16 -0.51 4.01 3.75 1ibnA15 GLY 1 HA3 0.04 -0.02 0.21 -0.51 4.01 3.73 1ibnA15 LEU 2 H 0.05 0.24 0.11 -0.55 8.37 8.22 1ibnA15 LEU 2 HA 0.03 0.10 0.35 -0.75 4.35 4.07 1ibnA15 LEU 2 HB3 0.06 0.01 0.08 -0.04 1.64 1.75 1ibnA15 LEU 2 HG -0.01 -0.05 -0.08 -0.04 1.64 1.46 1ibnA15 LEU 2 HD13 -0.00 0.02 0.04 -0.04 0.93 0.94 1ibnA15 LEU 2 HD23 0.00 0.03 -0.01 -0.04 0.89 0.88 1ibnA15 LEU 2 HB2 0.03 0.07 0.16 -0.04 1.64 1.86 1ibnA15 PHE 3 H 0.19 0.13 -0.21 -0.55 8.34 7.89 1ibnA15 PHE 3 HA 0.00 0.08 0.39 -0.75 4.62 4.33 1ibnA15 PHE 3 HB3 -0.00 0.04 -0.02 -0.04 3.06 3.04 1ibnA15 PHE 3 HD2 -0.01 -0.00 -0.08 -0.04 7.28 7.15 1ibnA15 PHE 3 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.34 1ibnA15 PHE 3 HZ -0.02 0.04 -0.01 -0.04 7.32 7.29 1ibnA15 PHE 3 HB2 -0.00 -0.00 0.08 -0.04 3.15 3.18 1ibnA15 GLY 4 H 0.14 0.40 -0.33 -0.55 8.43 8.09 1ibnA15 GLY 4 HA2 0.08 0.07 0.49 -0.51 4.01 4.14 1ibnA15 GLY 4 HA3 0.07 0.13 0.30 -0.51 4.01 4.00 1ibnA15 ALA 5 H 0.02 0.33 -0.13 -0.55 8.40 8.07 1ibnA15 ALA 5 HA 0.02 0.08 0.61 -0.75 4.34 4.31 1ibnA15 ALA 5 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1ibnA15 ILE 6 H -0.06 0.55 0.03 -0.55 8.25 8.22 1ibnA15 ILE 6 HA 0.01 0.02 0.53 -0.75 4.18 3.98 1ibnA15 ILE 6 HB -0.40 0.14 0.14 -0.04 1.89 1.73 1ibnA15 ILE 6 HG13 -0.10 0.12 -0.06 -0.04 1.21 1.13 1ibnA15 ILE 6 HG23 -0.16 -0.00 -0.03 -0.04 0.93 0.70 1ibnA15 ILE 6 HD13 -0.13 -0.00 -0.05 -0.04 0.88 0.66 1ibnA15 ILE 6 HG12 -0.12 -0.01 0.00 -0.04 1.49 1.32 1ibnA15 ALA 7 H -0.10 0.36 -0.37 -0.55 8.40 7.75 1ibnA15 ALA 7 HA -0.10 0.00 0.36 -0.75 4.34 3.85 1ibnA15 ALA 7 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 1ibnA15 GLY 8 H 0.01 0.38 -0.25 -0.55 8.43 8.02 1ibnA15 GLY 8 HA2 0.01 0.04 0.52 -0.51 4.01 4.08 1ibnA15 GLY 8 HA3 0.04 0.06 0.32 -0.51 4.01 3.92 1ibnA15 PHE 9 H 0.16 0.58 -0.06 -0.55 8.34 8.47 1ibnA15 PHE 9 HA 0.02 -0.02 0.33 -0.75 4.62 4.19 1ibnA15 PHE 9 HB3 -0.04 0.13 0.22 -0.04 3.06 3.33 1ibnA15 PHE 9 HD2 0.00 0.06 -0.10 -0.04 7.28 7.21 1ibnA15 PHE 9 HE2 0.06 0.05 -0.09 -0.04 7.38 7.35 1ibnA15 PHE 9 HZ 0.06 0.03 -0.18 -0.04 7.32 7.18 1ibnA15 PHE 9 HB2 -0.01 0.02 0.08 -0.04 3.15 3.20 1ibnA15 ILE 10 H 0.07 0.81 -0.05 -0.55 8.25 8.52 1ibnA15 ILE 10 HA -0.16 -0.07 0.45 -0.75 4.18 3.65 1ibnA15 ILE 10 HB -0.10 0.16 0.16 -0.04 1.89 2.06 1ibnA15 ILE 10 HG13 -0.04 0.15 -0.06 -0.04 1.21 1.23 1ibnA15 ILE 10 HG23 -0.33 -0.01 -0.02 -0.04 0.93 0.54 1ibnA15 ILE 10 HD13 -0.21 -0.01 -0.02 -0.04 0.88 0.60 1ibnA15 ILE 10 HG12 -0.06 -0.08 0.04 -0.04 1.49 1.35 1ibnA15 GLU 11 H -0.05 0.53 -0.49 -0.55 8.60 8.04 1ibnA15 GLU 11 HA 0.04 0.09 0.77 -0.75 4.29 4.43 1ibnA15 GLU 11 HB3 0.00 -0.06 0.18 -0.04 1.99 2.07 1ibnA15 GLU 11 HG3 -0.02 -0.05 0.02 -0.04 2.34 2.25 1ibnA15 GLU 11 HB2 -0.01 0.13 0.13 -0.04 2.09 2.30 1ibnA15 GLU 11 HG2 -0.05 0.11 -0.06 -0.04 2.34 2.31 1ibnA15 ASN 12 H -0.13 0.33 -0.03 -0.55 8.53 8.15 1ibnA15 ASN 12 HA -0.02 0.17 0.90 -0.75 4.76 5.04 1ibnA15 ASN 12 HB3 0.01 -0.04 0.07 -0.04 2.79 2.79 1ibnA15 ASN 12 HD21 -0.00 0.49 -0.30 -0.04 7.03 7.18 1ibnA15 ASN 12 HD22 0.01 -0.07 -0.09 -0.04 7.74 7.55 1ibnA15 ASN 12 HB2 0.01 -0.05 -0.08 -0.04 2.88 2.71 1ibnA15 GLY 13 H -0.38 0.45 0.36 -0.55 8.43 8.31 1ibnA15 GLY 13 HA2 -0.14 0.12 0.66 -0.51 4.01 4.14 1ibnA15 GLY 13 HA3 -0.28 0.05 0.28 -0.51 4.01 3.56 1ibnA15 TRP 14 H -0.40 0.27 0.20 -0.55 7.97 7.50 1ibnA15 TRP 14 HA -0.44 0.04 0.35 -0.75 4.62 3.82 1ibnA15 TRP 14 HB3 -0.22 0.03 0.15 -0.04 3.23 3.15 1ibnA15 TRP 14 HD1 -0.02 -0.08 0.01 -0.04 7.22 7.09 1ibnA15 TRP 14 HE1 -0.01 0.03 -0.06 -0.04 10.20 10.12 1ibnA15 TRP 14 HE3 -0.08 0.09 0.07 -0.04 7.59 7.62 1ibnA15 TRP 14 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.37 1ibnA15 TRP 14 HZ3 -0.04 0.00 0.01 -0.04 7.13 7.07 1ibnA15 TRP 14 HH2 -0.02 -0.00 -0.00 -0.04 7.19 7.12 1ibnA15 TRP 14 HB2 -0.27 0.06 0.24 -0.04 3.23 3.22 1ibnA15 GLU 15 H -0.20 0.15 -0.33 -0.55 8.60 7.67 1ibnA15 GLU 15 HA -0.51 0.07 0.35 -0.75 4.29 3.44 1ibnA15 GLU 15 HB3 -0.16 0.04 0.02 -0.04 1.99 1.85 1ibnA15 GLU 15 HG3 -0.27 -0.01 0.07 -0.04 2.34 2.09 1ibnA15 GLU 15 HB2 -0.30 0.04 0.06 -0.04 2.09 1.84 1ibnA15 GLU 15 HG2 -0.15 0.01 -0.06 -0.04 2.34 2.09 1ibnA15 GLY 16 H -0.05 0.55 -0.26 -0.55 8.43 8.12 1ibnA15 GLY 16 HA2 0.01 0.04 0.47 -0.51 4.01 4.02 1ibnA15 GLY 16 HA3 0.10 0.09 0.32 -0.51 4.01 4.01 1ibnA15 MET 17 H 0.14 0.44 -0.26 -0.55 8.47 8.25 1ibnA15 MET 17 HA 0.14 0.10 0.77 -0.75 4.52 4.78 1ibnA15 MET 17 HB3 0.49 -0.06 0.01 -0.04 2.03 2.43 1ibnA15 MET 17 HG3 0.41 0.05 -0.20 -0.04 2.56 2.78 1ibnA15 MET 17 HE3 0.07 -0.01 -0.01 -0.04 2.10 2.11 1ibnA15 MET 17 HB2 0.23 0.01 0.09 -0.04 2.15 2.43 1ibnA15 MET 17 HG2 0.53 0.00 0.11 -0.04 2.63 3.23 1ibnA15 ILE 18 H -0.04 0.25 -0.11 -0.55 8.25 7.81 1ibnA15 ILE 18 HA 0.02 0.06 0.57 -0.75 4.18 4.09 1ibnA15 ILE 18 HB -0.25 0.10 0.21 -0.04 1.89 1.91 1ibnA15 ILE 18 HG13 -0.72 0.09 -0.09 -0.04 1.21 0.45 1ibnA15 ILE 18 HG23 -0.13 -0.00 -0.07 -0.04 0.93 0.68 1ibnA15 ILE 18 HD13 -1.17 -0.02 -0.03 -0.04 0.88 -0.38 1ibnA15 ILE 18 HG12 -0.14 0.01 -0.00 -0.04 1.49 1.31 1ibnA15 ASP 19 H -0.06 0.55 0.00 -0.55 8.40 8.35 1ibnA15 ASP 19 HA -0.02 0.01 0.35 -0.75 4.63 4.21 1ibnA15 ASP 19 HB3 -0.00 0.05 0.16 -0.04 2.70 2.86 1ibnA15 ASP 19 HB2 -0.04 -0.01 0.12 -0.04 2.71 2.74 1ibnA15 GLY 20 H 0.04 0.42 -0.35 -0.55 8.43 7.99 1ibnA15 GLY 20 HA2 0.03 0.02 0.23 -0.51 4.01 3.78 1ibnA15 GLY 20 HA3 0.05 0.00 0.18 -0.51 4.01 3.73