============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 3 1.000 -7.879 1.565 3.782 -99.200 -91.000 PHE 9 1.000 -0.311 -1.285 -5.797 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dciA8 GLY 1 HA2 0.03 0.01 0.20 -0.51 4.01 3.73 2dciA8 GLY 1 HA3 0.05 -0.02 0.16 -0.51 4.01 3.68 2dciA8 LEU 2 H 0.04 0.18 0.08 -0.55 8.37 8.13 2dciA8 LEU 2 HA 0.02 0.12 0.18 -0.75 4.35 3.91 2dciA8 LEU 2 HB2 0.01 0.04 0.08 -0.04 1.64 1.74 2dciA8 LEU 2 HB3 0.02 0.05 0.12 -0.04 1.64 1.79 2dciA8 LEU 2 HG 0.08 -0.12 0.04 -0.04 1.64 1.60 2dciA8 LEU 2 HD13 0.06 0.01 -0.18 -0.04 0.93 0.77 2dciA8 LEU 2 HD23 0.03 0.02 0.02 -0.04 0.89 0.92 2dciA8 PHE 3 H 0.21 0.13 -0.39 -0.55 8.34 7.73 2dciA8 PHE 3 HA 0.01 0.01 0.41 -0.75 4.62 4.29 2dciA8 PHE 3 HB2 0.00 0.01 0.08 -0.04 3.15 3.20 2dciA8 PHE 3 HB3 0.00 0.08 0.05 -0.04 3.06 3.15 2dciA8 PHE 3 HD2 0.01 0.03 -0.04 -0.04 7.28 7.25 2dciA8 PHE 3 HE2 0.01 0.03 0.00 -0.04 7.38 7.39 2dciA8 PHE 3 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 2dciA8 GLY 4 H 0.17 0.37 -0.13 -0.55 8.43 8.29 2dciA8 GLY 4 HA2 0.01 -0.02 0.29 -0.51 4.01 3.78 2dciA8 GLY 4 HA3 0.06 0.13 0.28 -0.51 4.01 3.97 2dciA8 ALA 5 H -0.03 0.33 -0.71 -0.55 8.40 7.45 2dciA8 ALA 5 HA -0.06 0.14 0.79 -0.75 4.34 4.46 2dciA8 ALA 5 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 2dciA8 ILE 6 H -0.12 0.33 -0.07 -0.55 8.25 7.83 2dciA8 ILE 6 HA -0.08 0.17 0.79 -0.75 4.18 4.30 2dciA8 ILE 6 HB -0.05 -0.06 0.13 -0.04 1.89 1.88 2dciA8 ILE 6 HG12 -0.07 0.12 0.02 -0.04 1.49 1.52 2dciA8 ILE 6 HG13 -0.17 0.04 0.27 -0.04 1.21 1.31 2dciA8 ILE 6 HG23 -0.12 0.02 -0.06 -0.04 0.93 0.74 2dciA8 ILE 6 HD13 -0.02 -0.01 0.01 -0.04 0.88 0.82 2dciA8 ALA 7 H -0.32 0.16 0.20 -0.55 8.40 7.89 2dciA8 ALA 7 HA -0.34 0.05 0.43 -0.75 4.34 3.72 2dciA8 ALA 7 HB3 -1.10 0.03 0.08 -0.04 1.41 0.39 2dciA8 GLY 8 H -0.13 0.32 0.33 -0.55 8.43 8.41 2dciA8 GLY 8 HA2 -0.03 0.04 0.41 -0.51 4.01 3.91 2dciA8 GLY 8 HA3 -0.01 0.10 0.40 -0.51 4.01 3.98 2dciA8 PHE 9 H 0.10 0.75 -0.52 -0.55 8.34 8.11 2dciA8 PHE 9 HA -0.04 -0.00 0.43 -0.75 4.62 4.25 2dciA8 PHE 9 HB2 -0.06 0.17 0.05 -0.04 3.15 3.27 2dciA8 PHE 9 HB3 -0.07 -0.08 -0.14 -0.04 3.06 2.72 2dciA8 PHE 9 HD2 -0.03 -0.04 -0.08 -0.04 7.28 7.09 2dciA8 PHE 9 HE2 -0.02 0.00 -0.01 -0.04 7.38 7.32 2dciA8 PHE 9 HZ -0.02 -0.00 0.01 -0.04 7.32 7.27 2dciA8 ILE 10 H 0.00 0.45 -0.35 -0.55 8.25 7.80 2dciA8 ILE 10 HA -0.08 0.22 0.73 -0.75 4.18 4.29 2dciA8 ILE 10 HB -0.01 0.03 0.11 -0.04 1.89 1.98 2dciA8 ILE 10 HG12 0.05 0.02 -0.06 -0.04 1.49 1.46 2dciA8 ILE 10 HG13 0.09 0.14 -0.35 -0.04 1.21 1.05 2dciA8 ILE 10 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.81 2dciA8 ILE 10 HD13 0.09 -0.03 -0.13 -0.04 0.88 0.76 2dciA8 GLU 11 H -0.04 0.60 0.21 -0.55 8.60 8.83 2dciA8 GLU 11 HA -0.01 0.12 0.39 -0.75 4.29 4.03 2dciA8 GLU 11 HB2 -0.03 -0.09 -0.12 -0.04 2.09 1.80 2dciA8 GLU 11 HB3 0.00 0.03 0.07 -0.04 1.99 2.04 2dciA8 GLU 11 HG2 0.02 0.04 0.00 -0.04 2.34 2.36 2dciA8 GLU 11 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 2dciA8 ASN 12 H -0.05 -0.03 -0.62 -0.55 8.53 7.27 2dciA8 ASN 12 HA -0.04 0.15 0.36 -0.75 4.76 4.48 2dciA8 ASN 12 HB2 -0.02 -0.10 -0.07 -0.04 2.88 2.65 2dciA8 ASN 12 HB3 -0.03 0.01 -0.37 -0.04 2.79 2.35 2dciA8 ASN 12 HD21 -0.01 0.64 0.34 -0.04 7.03 7.95 2dciA8 ASN 12 HD22 -0.01 -0.05 0.07 -0.04 7.74 7.72 2dciA8 GLY 13 H -0.09 0.39 0.10 -0.55 8.43 8.28 2dciA8 GLY 13 HA2 -0.39 0.25 0.29 -0.51 4.01 3.64 2dciA8 GLY 13 HA3 -0.19 0.18 0.68 -0.51 4.01 4.17 2dciA8 ALA 14 H -0.04 0.28 0.02 -0.55 8.40 8.11 2dciA8 ALA 14 HA 0.05 -0.07 0.24 -0.75 4.34 3.81 2dciA8 ALA 14 HB3 0.05 0.04 0.15 -0.04 1.41 1.62 2dciA8 GLU 15 H 0.01 0.10 0.08 -0.55 8.60 8.24 2dciA8 GLU 15 HA -0.01 0.05 0.21 -0.75 4.29 3.79 2dciA8 GLU 15 HB2 0.01 0.05 0.07 -0.04 2.09 2.17 2dciA8 GLU 15 HB3 0.00 0.07 0.06 -0.04 1.99 2.08 2dciA8 GLU 15 HG2 0.00 0.06 0.05 -0.04 2.34 2.42 2dciA8 GLU 15 HG3 -0.00 -0.01 0.08 -0.04 2.34 2.36 2dciA8 GLY 16 H -0.01 0.20 0.14 -0.55 8.43 8.21 2dciA8 GLY 16 HA2 -0.00 0.06 0.37 -0.51 4.01 3.92 2dciA8 GLY 16 HA3 0.00 0.13 0.40 -0.51 4.01 4.03 2dciA8 MET 17 H -0.00 0.38 -1.16 -0.55 8.47 7.14 2dciA8 MET 17 HA -0.00 0.04 0.37 -0.75 4.52 4.17 2dciA8 MET 17 HB2 0.00 0.02 -0.25 -0.04 2.15 1.89 2dciA8 MET 17 HB3 -0.00 0.13 -0.13 -0.04 2.03 1.98 2dciA8 MET 17 HG2 0.00 0.00 0.02 -0.04 2.63 2.61 2dciA8 MET 17 HG3 0.01 -0.03 -0.01 -0.04 2.56 2.48 2dciA8 MET 17 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.03 2dciA8 ILE 18 H -0.02 0.08 -0.29 -0.55 8.25 7.48 2dciA8 ILE 18 HA -0.03 0.08 0.33 -0.75 4.18 3.81 2dciA8 ILE 18 HB -0.02 -0.07 -0.04 -0.04 1.89 1.72 2dciA8 ILE 18 HG12 -0.03 -0.16 -0.13 -0.04 1.49 1.13 2dciA8 ILE 18 HG13 -0.04 0.05 -0.13 -0.04 1.21 1.06 2dciA8 ILE 18 HG23 -0.03 0.02 -0.08 -0.04 0.93 0.81 2dciA8 ILE 18 HD13 -0.06 -0.06 -0.39 -0.04 0.88 0.33 2dciA8 ASP 19 H -0.01 0.05 -0.67 -0.55 8.40 7.23 2dciA8 ASP 19 HA -0.01 0.06 0.22 -0.75 4.63 4.15 2dciA8 ASP 19 HB2 -0.01 0.15 -0.15 -0.04 2.71 2.66 2dciA8 ASP 19 HB3 -0.01 0.08 0.15 -0.04 2.70 2.88 2dciA8 GLY 20 H -0.01 0.09 0.06 -0.55 8.43 8.04 2dciA8 GLY 20 HA2 -0.01 0.05 0.20 -0.51 4.01 3.73 2dciA8 GLY 20 HA3 -0.01 0.21 0.58 -0.51 4.01 4.28