============================================================================= 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 -8.255 0.855 4.051 -99.200 -91.000 PHE 9 1.000 -0.223 -0.012 -5.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dciA12 GLY 1 HA2 0.03 0.00 0.20 -0.51 4.01 3.73 2dciA12 GLY 1 HA3 0.05 -0.02 0.16 -0.51 4.01 3.68 2dciA12 LEU 2 H 0.05 0.17 0.09 -0.55 8.37 8.13 2dciA12 LEU 2 HA 0.03 0.12 0.18 -0.75 4.35 3.92 2dciA12 LEU 2 HB2 0.02 0.04 0.08 -0.04 1.64 1.74 2dciA12 LEU 2 HB3 0.02 0.05 0.12 -0.04 1.64 1.79 2dciA12 LEU 2 HG 0.08 -0.12 0.05 -0.04 1.64 1.61 2dciA12 LEU 2 HD13 0.05 0.01 -0.18 -0.04 0.93 0.78 2dciA12 LEU 2 HD23 0.03 0.02 0.02 -0.04 0.89 0.93 2dciA12 PHE 3 H 0.21 0.12 -0.36 -0.55 8.34 7.76 2dciA12 PHE 3 HA 0.01 0.01 0.40 -0.75 4.62 4.29 2dciA12 PHE 3 HB2 0.01 0.01 0.08 -0.04 3.15 3.20 2dciA12 PHE 3 HB3 0.01 0.06 0.04 -0.04 3.06 3.13 2dciA12 PHE 3 HD2 0.01 0.03 -0.07 -0.04 7.28 7.22 2dciA12 PHE 3 HE2 0.01 0.03 -0.01 -0.04 7.38 7.37 2dciA12 PHE 3 HZ 0.01 0.03 0.00 -0.04 7.32 7.32 2dciA12 GLY 4 H 0.20 0.33 -0.14 -0.55 8.43 8.28 2dciA12 GLY 4 HA2 0.07 -0.02 0.30 -0.51 4.01 3.86 2dciA12 GLY 4 HA3 0.09 0.12 0.27 -0.51 4.01 3.98 2dciA12 ALA 5 H 0.01 0.30 -0.66 -0.55 8.40 7.50 2dciA12 ALA 5 HA -0.02 0.13 0.77 -0.75 4.34 4.48 2dciA12 ALA 5 HB3 -0.03 0.01 0.05 -0.04 1.41 1.39 2dciA12 ILE 6 H -0.09 0.32 -0.13 -0.55 8.25 7.81 2dciA12 ILE 6 HA 0.00 0.19 0.82 -0.75 4.18 4.44 2dciA12 ILE 6 HB -0.05 -0.06 0.13 -0.04 1.89 1.87 2dciA12 ILE 6 HG12 -0.07 0.12 0.02 -0.04 1.49 1.51 2dciA12 ILE 6 HG13 -0.17 0.06 0.26 -0.04 1.21 1.32 2dciA12 ILE 6 HG23 -0.12 0.02 -0.08 -0.04 0.93 0.71 2dciA12 ILE 6 HD13 -0.05 -0.01 0.01 -0.04 0.88 0.78 2dciA12 ALA 7 H -0.30 0.16 0.19 -0.55 8.40 7.90 2dciA12 ALA 7 HA -0.31 0.05 0.41 -0.75 4.34 3.74 2dciA12 ALA 7 HB3 -0.87 0.03 0.09 -0.04 1.41 0.61 2dciA12 GLY 8 H -0.09 0.32 0.36 -0.55 8.43 8.47 2dciA12 GLY 8 HA2 -0.03 0.02 0.49 -0.51 4.01 3.98 2dciA12 GLY 8 HA3 -0.01 0.11 0.41 -0.51 4.01 4.01 2dciA12 PHE 9 H 0.09 0.77 -0.54 -0.55 8.34 8.11 2dciA12 PHE 9 HA -0.04 -0.06 0.20 -0.75 4.62 3.97 2dciA12 PHE 9 HB2 -0.06 0.19 0.01 -0.04 3.15 3.26 2dciA12 PHE 9 HB3 -0.07 -0.09 -0.16 -0.04 3.06 2.70 2dciA12 PHE 9 HD2 -0.03 0.03 -0.14 -0.04 7.28 7.09 2dciA12 PHE 9 HE2 -0.02 0.02 0.03 -0.04 7.38 7.37 2dciA12 PHE 9 HZ -0.02 -0.01 0.03 -0.04 7.32 7.28 2dciA12 ILE 10 H 0.00 0.45 -0.40 -0.55 8.25 7.75 2dciA12 ILE 10 HA -0.05 0.18 0.63 -0.75 4.18 4.19 2dciA12 ILE 10 HB -0.03 0.06 0.10 -0.04 1.89 1.98 2dciA12 ILE 10 HG12 0.03 0.01 -0.01 -0.04 1.49 1.48 2dciA12 ILE 10 HG13 0.12 0.05 -0.15 -0.04 1.21 1.19 2dciA12 ILE 10 HG23 -0.01 0.00 -0.05 -0.04 0.93 0.83 2dciA12 ILE 10 HD13 0.01 -0.04 -0.03 -0.04 0.88 0.78 2dciA12 GLU 11 H -0.05 0.34 0.02 -0.55 8.60 8.36 2dciA12 GLU 11 HA -0.04 0.08 0.44 -0.75 4.29 4.02 2dciA12 GLU 11 HB2 -0.04 -0.08 0.15 -0.04 2.09 2.09 2dciA12 GLU 11 HB3 -0.02 0.01 0.08 -0.04 1.99 2.01 2dciA12 GLU 11 HG2 -0.01 0.03 -0.00 -0.04 2.34 2.32 2dciA12 GLU 11 HG3 -0.03 0.05 -0.05 -0.04 2.34 2.27 2dciA12 ASN 12 H -0.13 0.21 -0.34 -0.55 8.53 7.72 2dciA12 ASN 12 HA -0.11 0.13 0.28 -0.75 4.76 4.31 2dciA12 ASN 12 HB2 -0.08 0.01 0.02 -0.04 2.88 2.80 2dciA12 ASN 12 HB3 -0.06 0.12 -0.07 -0.04 2.79 2.74 2dciA12 ASN 12 HD21 -0.06 0.06 -0.21 -0.04 7.03 6.79 2dciA12 ASN 12 HD22 -0.05 -0.07 -0.52 -0.04 7.74 7.07 2dciA12 GLY 13 H -0.22 0.28 0.24 -0.55 8.43 8.19 2dciA12 GLY 13 HA2 -1.15 0.12 0.44 -0.51 4.01 2.92 2dciA12 GLY 13 HA3 -0.38 0.16 0.59 -0.51 4.01 3.88 2dciA12 ALA 14 H -0.10 0.01 -0.12 -0.55 8.40 7.64 2dciA12 ALA 14 HA -0.00 -0.13 0.32 -0.75 4.34 3.78 2dciA12 ALA 14 HB3 0.07 0.06 0.18 -0.04 1.41 1.69 2dciA12 GLU 15 H -0.01 0.09 0.12 -0.55 8.60 8.25 2dciA12 GLU 15 HA -0.02 0.07 0.63 -0.75 4.29 4.22 2dciA12 GLU 15 HB2 -0.01 0.02 0.12 -0.04 2.09 2.18 2dciA12 GLU 15 HB3 -0.02 0.08 0.11 -0.04 1.99 2.12 2dciA12 GLU 15 HG2 -0.01 0.08 0.03 -0.04 2.34 2.39 2dciA12 GLU 15 HG3 -0.02 -0.01 0.07 -0.04 2.34 2.34 2dciA12 GLY 16 H -0.00 0.06 0.08 -0.55 8.43 8.03 2dciA12 GLY 16 HA2 0.00 0.04 0.29 -0.51 4.01 3.84 2dciA12 GLY 16 HA3 0.01 0.21 0.50 -0.51 4.01 4.22 2dciA12 MET 17 H 0.01 0.38 -1.02 -0.55 8.47 7.29 2dciA12 MET 17 HA 0.01 0.10 0.36 -0.75 4.52 4.24 2dciA12 MET 17 HB2 0.02 0.14 -0.02 -0.04 2.15 2.24 2dciA12 MET 17 HB3 0.01 0.04 -0.09 -0.04 2.03 1.95 2dciA12 MET 17 HG2 0.02 -0.01 0.07 -0.04 2.63 2.66 2dciA12 MET 17 HG3 0.03 -0.03 0.02 -0.04 2.56 2.54 2dciA12 MET 17 HE3 0.08 0.03 0.07 -0.04 2.10 2.24 2dciA12 ILE 18 H -0.00 -0.13 -0.22 -0.55 8.25 7.35 2dciA12 ILE 18 HA -0.00 0.23 0.68 -0.75 4.18 4.33 2dciA12 ILE 18 HB -0.01 -0.15 0.02 -0.04 1.89 1.70 2dciA12 ILE 18 HG12 -0.02 0.04 -0.05 -0.04 1.49 1.41 2dciA12 ILE 18 HG13 -0.01 0.08 -0.12 -0.04 1.21 1.11 2dciA12 ILE 18 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 2dciA12 ILE 18 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.73 2dciA12 ASP 19 H -0.00 -0.24 -0.12 -0.55 8.40 7.49 2dciA12 ASP 19 HA -0.00 0.12 0.12 -0.75 4.63 4.12 2dciA12 ASP 19 HB2 -0.00 -0.03 0.04 -0.04 2.71 2.68 2dciA12 ASP 19 HB3 -0.00 0.08 0.09 -0.04 2.70 2.83 2dciA12 GLY 20 H 0.00 0.38 -0.48 -0.55 8.43 7.79 2dciA12 GLY 20 HA2 0.00 0.16 0.59 -0.51 4.01 4.26 2dciA12 GLY 20 HA3 0.00 0.01 0.14 -0.51 4.01 3.65