============================================================================= 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 -6.787 1.002 4.659 -99.200 -91.000 PHE 9 1.000 -0.088 -3.089 -3.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dciA13 GLY 1 HA2 0.04 0.02 0.19 -0.51 4.01 3.75 2dciA13 GLY 1 HA3 0.06 -0.02 0.16 -0.51 4.01 3.70 2dciA13 LEU 2 H 0.06 0.18 0.09 -0.55 8.37 8.15 2dciA13 LEU 2 HA 0.06 0.12 0.19 -0.75 4.35 3.96 2dciA13 LEU 2 HB2 0.05 0.04 0.09 -0.04 1.64 1.78 2dciA13 LEU 2 HB3 0.04 0.05 0.12 -0.04 1.64 1.82 2dciA13 LEU 2 HG 0.09 -0.12 0.04 -0.04 1.64 1.62 2dciA13 LEU 2 HD13 0.09 0.01 -0.18 -0.04 0.93 0.81 2dciA13 LEU 2 HD23 0.04 0.02 0.02 -0.04 0.89 0.93 2dciA13 PHE 3 H 0.23 0.12 -0.40 -0.55 8.34 7.74 2dciA13 PHE 3 HA 0.03 0.01 0.42 -0.75 4.62 4.32 2dciA13 PHE 3 HB2 0.01 0.01 0.07 -0.04 3.15 3.21 2dciA13 PHE 3 HB3 0.02 0.09 0.04 -0.04 3.06 3.16 2dciA13 PHE 3 HD2 0.01 0.03 -0.01 -0.04 7.28 7.28 2dciA13 PHE 3 HE2 0.01 0.03 0.01 -0.04 7.38 7.39 2dciA13 PHE 3 HZ 0.00 0.03 0.01 -0.04 7.32 7.32 2dciA13 GLY 4 H 0.17 0.41 -0.14 -0.55 8.43 8.31 2dciA13 GLY 4 HA2 -0.03 -0.02 0.26 -0.51 4.01 3.71 2dciA13 GLY 4 HA3 0.05 0.14 0.27 -0.51 4.01 3.96 2dciA13 ALA 5 H 0.04 0.34 -0.65 -0.55 8.40 7.58 2dciA13 ALA 5 HA 0.08 0.13 0.74 -0.75 4.34 4.53 2dciA13 ALA 5 HB3 0.02 0.01 0.06 -0.04 1.41 1.45 2dciA13 ILE 6 H -0.02 0.34 -0.12 -0.55 8.25 7.90 2dciA13 ILE 6 HA 0.23 0.17 0.78 -0.75 4.18 4.61 2dciA13 ILE 6 HB 0.00 -0.05 0.09 -0.04 1.89 1.89 2dciA13 ILE 6 HG12 0.02 0.11 0.02 -0.04 1.49 1.60 2dciA13 ILE 6 HG13 -0.07 0.00 0.29 -0.04 1.21 1.39 2dciA13 ILE 6 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 2dciA13 ILE 6 HD13 0.05 -0.01 0.00 -0.04 0.88 0.89 2dciA13 ALA 7 H -0.29 0.15 0.20 -0.55 8.40 7.92 2dciA13 ALA 7 HA -0.37 0.03 0.41 -0.75 4.34 3.65 2dciA13 ALA 7 HB3 -1.22 0.02 0.07 -0.04 1.41 0.24 2dciA13 GLY 8 H -0.26 0.27 0.27 -0.55 8.43 8.16 2dciA13 GLY 8 HA2 -0.15 0.01 0.29 -0.51 4.01 3.65 2dciA13 GLY 8 HA3 -0.27 0.09 0.33 -0.51 4.01 3.65 2dciA13 PHE 9 H -0.08 0.74 -0.42 -0.55 8.34 8.03 2dciA13 PHE 9 HA -0.04 0.25 0.27 -0.75 4.62 4.35 2dciA13 PHE 9 HB2 -0.06 -0.07 0.00 -0.04 3.15 2.98 2dciA13 PHE 9 HB3 -0.04 0.02 0.10 -0.04 3.06 3.10 2dciA13 PHE 9 HD2 -0.05 0.18 0.07 -0.04 7.28 7.44 2dciA13 PHE 9 HE2 -0.03 0.01 0.02 -0.04 7.38 7.35 2dciA13 PHE 9 HZ -0.02 -0.03 0.02 -0.04 7.32 7.25 2dciA13 ILE 10 H -0.00 0.45 -0.45 -0.55 8.25 7.70 2dciA13 ILE 10 HA 0.03 0.21 0.81 -0.75 4.18 4.48 2dciA13 ILE 10 HB 0.00 0.02 0.12 -0.04 1.89 1.99 2dciA13 ILE 10 HG12 0.03 -0.02 -0.03 -0.04 1.49 1.42 2dciA13 ILE 10 HG13 0.03 0.07 -0.05 -0.04 1.21 1.23 2dciA13 ILE 10 HG23 0.02 0.00 -0.09 -0.04 0.93 0.83 2dciA13 ILE 10 HD13 0.06 0.01 -0.30 -0.04 0.88 0.61 2dciA13 GLU 11 H -0.04 0.64 0.17 -0.55 8.60 8.83 2dciA13 GLU 11 HA -0.00 0.09 0.29 -0.75 4.29 3.92 2dciA13 GLU 11 HB2 -0.06 -0.06 -0.23 -0.04 2.09 1.70 2dciA13 GLU 11 HB3 -0.01 0.02 0.03 -0.04 1.99 2.00 2dciA13 GLU 11 HG2 0.04 0.04 0.01 -0.04 2.34 2.39 2dciA13 GLU 11 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 2dciA13 ASN 12 H -0.05 -0.01 -0.60 -0.55 8.53 7.32 2dciA13 ASN 12 HA -0.03 0.15 0.46 -0.75 4.76 4.58 2dciA13 ASN 12 HB2 -0.09 -0.10 -0.12 -0.04 2.88 2.53 2dciA13 ASN 12 HB3 -0.09 -0.11 -0.31 -0.04 2.79 2.24 2dciA13 ASN 12 HD21 -0.03 0.62 0.25 -0.04 7.03 7.83 2dciA13 ASN 12 HD22 -0.03 -0.05 0.05 -0.04 7.74 7.68 2dciA13 GLY 13 H -0.01 -0.07 -0.50 -0.55 8.43 7.30 2dciA13 GLY 13 HA2 0.05 0.22 0.30 -0.51 4.01 4.07 2dciA13 GLY 13 HA3 0.02 0.08 0.53 -0.51 4.01 4.12 2dciA13 ALA 14 H -0.05 0.57 -0.68 -0.55 8.40 7.70 2dciA13 ALA 14 HA -0.26 0.05 0.31 -0.75 4.34 3.68 2dciA13 ALA 14 HB3 0.00 0.03 0.03 -0.04 1.41 1.42 2dciA13 GLU 15 H -0.35 0.13 -0.15 -0.55 8.60 7.69 2dciA13 GLU 15 HA -0.11 0.06 0.41 -0.75 4.29 3.90 2dciA13 GLU 15 HB2 -0.11 0.04 0.10 -0.04 2.09 2.07 2dciA13 GLU 15 HB3 -0.18 -0.03 0.10 -0.04 1.99 1.84 2dciA13 GLU 15 HG2 -0.21 -0.03 0.03 -0.04 2.34 2.09 2dciA13 GLU 15 HG3 -0.34 0.00 0.03 -0.04 2.34 1.99 2dciA13 GLY 16 H -0.06 0.18 0.16 -0.55 8.43 8.16 2dciA13 GLY 16 HA2 -0.04 0.05 0.40 -0.51 4.01 3.90 2dciA13 GLY 16 HA3 -0.05 0.14 0.40 -0.51 4.01 3.99 2dciA13 MET 17 H -0.06 0.48 -0.99 -0.55 8.47 7.36 2dciA13 MET 17 HA -0.02 0.04 0.31 -0.75 4.52 4.10 2dciA13 MET 17 HB2 -0.05 0.07 -0.09 -0.04 2.15 2.04 2dciA13 MET 17 HB3 -0.03 0.08 -0.07 -0.04 2.03 1.97 2dciA13 MET 17 HG2 -0.01 -0.00 0.05 -0.04 2.63 2.63 2dciA13 MET 17 HG3 -0.01 -0.02 0.01 -0.04 2.56 2.49 2dciA13 MET 17 HE3 0.00 0.01 -0.06 -0.04 2.10 2.01 2dciA13 ILE 18 H -0.04 0.11 -0.24 -0.55 8.25 7.53 2dciA13 ILE 18 HA -0.02 0.08 0.38 -0.75 4.18 3.87 2dciA13 ILE 18 HB -0.03 -0.07 -0.02 -0.04 1.89 1.74 2dciA13 ILE 18 HG12 -0.04 -0.02 0.03 -0.04 1.49 1.42 2dciA13 ILE 18 HG13 -0.03 0.03 0.05 -0.04 1.21 1.22 2dciA13 ILE 18 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.78 2dciA13 ILE 18 HD13 -0.02 0.00 -0.01 -0.04 0.88 0.82 2dciA13 ASP 19 H -0.02 0.07 -0.51 -0.55 8.40 7.39 2dciA13 ASP 19 HA -0.02 -0.01 0.29 -0.75 4.63 4.14 2dciA13 ASP 19 HB2 -0.01 0.09 0.02 -0.04 2.71 2.76 2dciA13 ASP 19 HB3 -0.01 0.11 0.05 -0.04 2.70 2.82 2dciA13 GLY 20 H -0.01 0.29 0.15 -0.55 8.43 8.31 2dciA13 GLY 20 HA2 -0.01 0.13 0.21 -0.51 4.01 3.83 2dciA13 GLY 20 HA3 -0.01 0.02 0.21 -0.51 4.01 3.72