============================================================================= 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 -7.242 0.768 5.078 -99.200 -91.000 PHE 9 1.000 -0.557 -2.613 -3.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dciA16 GLY 1 HA2 0.03 0.01 0.19 -0.51 4.01 3.73 2dciA16 GLY 1 HA3 0.04 -0.02 0.15 -0.51 4.01 3.67 2dciA16 LEU 2 H 0.05 0.17 0.08 -0.55 8.37 8.12 2dciA16 LEU 2 HA 0.03 0.12 0.16 -0.75 4.35 3.91 2dciA16 LEU 2 HB2 0.03 0.05 0.08 -0.04 1.64 1.75 2dciA16 LEU 2 HB3 0.03 0.05 0.12 -0.04 1.64 1.79 2dciA16 LEU 2 HG 0.08 -0.12 0.04 -0.04 1.64 1.60 2dciA16 LEU 2 HD13 0.05 0.01 -0.18 -0.04 0.93 0.77 2dciA16 LEU 2 HD23 0.04 0.02 0.02 -0.04 0.89 0.93 2dciA16 PHE 3 H 0.19 0.12 -0.36 -0.55 8.34 7.73 2dciA16 PHE 3 HA -0.03 0.03 0.45 -0.75 4.62 4.32 2dciA16 PHE 3 HB2 -0.02 0.01 0.08 -0.04 3.15 3.19 2dciA16 PHE 3 HB3 -0.03 0.06 0.06 -0.04 3.06 3.11 2dciA16 PHE 3 HD2 -0.03 0.03 -0.05 -0.04 7.28 7.19 2dciA16 PHE 3 HE2 -0.02 0.03 -0.00 -0.04 7.38 7.34 2dciA16 PHE 3 HZ -0.02 0.03 0.01 -0.04 7.32 7.30 2dciA16 GLY 4 H 0.15 0.32 -0.11 -0.55 8.43 8.25 2dciA16 GLY 4 HA2 -0.06 -0.02 0.30 -0.51 4.01 3.72 2dciA16 GLY 4 HA3 0.02 0.12 0.28 -0.51 4.01 3.92 2dciA16 ALA 5 H -0.05 0.28 -0.80 -0.55 8.40 7.28 2dciA16 ALA 5 HA -0.06 0.14 0.76 -0.75 4.34 4.42 2dciA16 ALA 5 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2dciA16 ILE 6 H -0.20 0.34 -0.09 -0.55 8.25 7.75 2dciA16 ILE 6 HA -0.09 0.15 0.66 -0.75 4.18 4.14 2dciA16 ILE 6 HB -0.10 -0.04 0.08 -0.04 1.89 1.79 2dciA16 ILE 6 HG12 -0.07 0.12 0.03 -0.04 1.49 1.53 2dciA16 ILE 6 HG13 -0.26 0.01 0.32 -0.04 1.21 1.24 2dciA16 ILE 6 HG23 0.08 0.02 -0.03 -0.04 0.93 0.96 2dciA16 ILE 6 HD13 -0.08 -0.01 0.02 -0.04 0.88 0.77 2dciA16 ALA 7 H -0.45 0.20 0.22 -0.55 8.40 7.82 2dciA16 ALA 7 HA -0.45 0.03 0.41 -0.75 4.34 3.58 2dciA16 ALA 7 HB3 -0.68 0.03 0.07 -0.04 1.41 0.78 2dciA16 GLY 8 H -0.28 0.25 0.29 -0.55 8.43 8.15 2dciA16 GLY 8 HA2 -0.07 0.01 0.36 -0.51 4.01 3.80 2dciA16 GLY 8 HA3 -0.15 0.09 0.35 -0.51 4.01 3.79 2dciA16 PHE 9 H -0.31 0.77 -0.31 -0.55 8.34 7.93 2dciA16 PHE 9 HA -0.03 0.10 0.47 -0.75 4.62 4.40 2dciA16 PHE 9 HB2 -0.06 -0.07 -0.02 -0.04 3.15 2.97 2dciA16 PHE 9 HB3 -0.04 0.01 0.13 -0.04 3.06 3.11 2dciA16 PHE 9 HD2 -0.03 0.01 0.07 -0.04 7.28 7.29 2dciA16 PHE 9 HE2 -0.02 0.03 0.05 -0.04 7.38 7.39 2dciA16 PHE 9 HZ -0.02 -0.03 0.01 -0.04 7.32 7.25 2dciA16 ILE 10 H -0.00 0.41 -0.55 -0.55 8.25 7.56 2dciA16 ILE 10 HA 0.03 0.18 0.78 -0.75 4.18 4.41 2dciA16 ILE 10 HB -0.06 0.07 0.15 -0.04 1.89 2.01 2dciA16 ILE 10 HG12 0.00 0.04 -0.04 -0.04 1.49 1.45 2dciA16 ILE 10 HG13 0.02 -0.07 -0.27 -0.04 1.21 0.85 2dciA16 ILE 10 HG23 -0.01 0.00 -0.09 -0.04 0.93 0.79 2dciA16 ILE 10 HD13 -0.08 -0.02 0.01 -0.04 0.88 0.75 2dciA16 GLU 11 H -0.04 0.56 0.14 -0.55 8.60 8.71 2dciA16 GLU 11 HA -0.00 0.07 0.27 -0.75 4.29 3.87 2dciA16 GLU 11 HB2 -0.04 -0.07 -0.09 -0.04 2.09 1.86 2dciA16 GLU 11 HB3 -0.01 0.01 0.05 -0.04 1.99 2.01 2dciA16 GLU 11 HG2 -0.01 0.03 0.00 -0.04 2.34 2.32 2dciA16 GLU 11 HG3 -0.06 0.03 0.02 -0.04 2.34 2.28 2dciA16 ASN 12 H 0.02 0.10 -0.60 -0.55 8.53 7.51 2dciA16 ASN 12 HA 0.02 0.12 0.36 -0.75 4.76 4.50 2dciA16 ASN 12 HB2 0.01 -0.09 -0.31 -0.04 2.88 2.46 2dciA16 ASN 12 HB3 0.03 -0.08 -0.45 -0.04 2.79 2.25 2dciA16 ASN 12 HD21 0.01 0.64 0.36 -0.04 7.03 8.00 2dciA16 ASN 12 HD22 0.01 -0.07 0.06 -0.04 7.74 7.70 2dciA16 GLY 13 H 0.08 0.57 0.01 -0.55 8.43 8.55 2dciA16 GLY 13 HA2 0.10 0.13 0.43 -0.51 4.01 4.16 2dciA16 GLY 13 HA3 0.03 0.13 0.60 -0.51 4.01 4.26 2dciA16 ALA 14 H 0.04 0.64 -0.30 -0.55 8.40 8.23 2dciA16 ALA 14 HA 0.04 0.11 0.50 -0.75 4.34 4.24 2dciA16 ALA 14 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 2dciA16 GLU 15 H 0.14 0.56 -0.36 -0.55 8.60 8.40 2dciA16 GLU 15 HA 0.04 0.07 0.40 -0.75 4.29 4.04 2dciA16 GLU 15 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.06 2dciA16 GLU 15 HB3 0.05 0.06 -0.16 -0.04 1.99 1.91 2dciA16 GLU 15 HG2 -0.12 -0.09 -0.11 -0.04 2.34 1.97 2dciA16 GLU 15 HG3 0.31 0.14 -0.04 -0.04 2.34 2.71 2dciA16 GLY 16 H 0.02 0.15 0.06 -0.55 8.43 8.11 2dciA16 GLY 16 HA2 0.01 0.02 0.38 -0.51 4.01 3.91 2dciA16 GLY 16 HA3 0.03 0.17 0.46 -0.51 4.01 4.15 2dciA16 MET 17 H 0.03 0.51 -1.11 -0.55 8.47 7.36 2dciA16 MET 17 HA 0.02 0.08 0.22 -0.75 4.52 4.08 2dciA16 MET 17 HB2 0.03 0.13 -0.15 -0.04 2.15 2.12 2dciA16 MET 17 HB3 0.02 0.06 -0.10 -0.04 2.03 1.97 2dciA16 MET 17 HG2 0.01 -0.01 0.01 -0.04 2.63 2.60 2dciA16 MET 17 HG3 0.02 -0.01 0.01 -0.04 2.56 2.53 2dciA16 MET 17 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 2dciA16 ILE 18 H 0.02 -0.01 -0.44 -0.55 8.25 7.27 2dciA16 ILE 18 HA 0.01 0.04 0.38 -0.75 4.18 3.86 2dciA16 ILE 18 HB 0.01 -0.05 -0.05 -0.04 1.89 1.76 2dciA16 ILE 18 HG12 0.01 0.01 -0.01 -0.04 1.49 1.45 2dciA16 ILE 18 HG13 0.01 0.06 0.01 -0.04 1.21 1.25 2dciA16 ILE 18 HG23 0.01 -0.00 -0.08 -0.04 0.93 0.82 2dciA16 ILE 18 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.80 2dciA16 ASP 19 H 0.01 0.66 -0.17 -0.55 8.40 8.36 2dciA16 ASP 19 HA 0.01 0.14 0.80 -0.75 4.63 4.82 2dciA16 ASP 19 HB2 0.01 -0.02 -0.03 -0.04 2.71 2.63 2dciA16 ASP 19 HB3 0.01 0.04 0.05 -0.04 2.70 2.75 2dciA16 GLY 20 H 0.01 0.11 0.03 -0.55 8.43 8.03 2dciA16 GLY 20 HA2 0.01 0.01 0.17 -0.51 4.01 3.69 2dciA16 GLY 20 HA3 0.01 0.07 0.23 -0.51 4.01 3.81