============================================================================= 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 -8.577 0.748 4.123 -99.200 -91.000 PHE 9 1.000 -0.981 0.115 -6.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dciA10 GLY 1 HA2 0.03 -0.00 0.19 -0.51 4.01 3.72 2dciA10 GLY 1 HA3 0.05 -0.03 0.15 -0.51 4.01 3.66 2dciA10 LEU 2 H 0.05 0.16 0.08 -0.55 8.37 8.11 2dciA10 LEU 2 HA 0.02 0.12 0.22 -0.75 4.35 3.95 2dciA10 LEU 2 HB2 0.02 0.04 0.07 -0.04 1.64 1.73 2dciA10 LEU 2 HB3 0.02 0.05 0.12 -0.04 1.64 1.80 2dciA10 LEU 2 HG 0.10 -0.01 -0.08 -0.04 1.64 1.60 2dciA10 LEU 2 HD13 0.04 0.02 -0.00 -0.04 0.93 0.94 2dciA10 LEU 2 HD23 0.06 -0.01 0.06 -0.04 0.89 0.96 2dciA10 PHE 3 H 0.21 0.12 -0.24 -0.55 8.34 7.88 2dciA10 PHE 3 HA 0.01 0.01 0.36 -0.75 4.62 4.25 2dciA10 PHE 3 HB2 0.00 0.01 0.09 -0.04 3.15 3.21 2dciA10 PHE 3 HB3 0.01 0.05 0.04 -0.04 3.06 3.12 2dciA10 PHE 3 HD2 0.01 0.03 -0.07 -0.04 7.28 7.21 2dciA10 PHE 3 HE2 0.01 0.03 -0.01 -0.04 7.38 7.37 2dciA10 PHE 3 HZ 0.01 0.03 -0.00 -0.04 7.32 7.32 2dciA10 GLY 4 H 0.20 0.25 -0.19 -0.55 8.43 8.14 2dciA10 GLY 4 HA2 0.07 -0.02 0.30 -0.51 4.01 3.85 2dciA10 GLY 4 HA3 0.08 0.12 0.27 -0.51 4.01 3.97 2dciA10 ALA 5 H -0.00 0.34 -0.59 -0.55 8.40 7.60 2dciA10 ALA 5 HA -0.04 0.13 0.77 -0.75 4.34 4.44 2dciA10 ALA 5 HB3 -0.05 0.00 0.06 -0.04 1.41 1.38 2dciA10 ILE 6 H -0.10 0.32 -0.13 -0.55 8.25 7.79 2dciA10 ILE 6 HA -0.05 0.19 0.83 -0.75 4.18 4.39 2dciA10 ILE 6 HB -0.05 -0.06 0.14 -0.04 1.89 1.87 2dciA10 ILE 6 HG12 -0.07 0.13 0.01 -0.04 1.49 1.51 2dciA10 ILE 6 HG13 -0.18 0.06 0.26 -0.04 1.21 1.31 2dciA10 ILE 6 HG23 -0.12 0.02 -0.07 -0.04 0.93 0.72 2dciA10 ILE 6 HD13 -0.04 -0.02 -0.00 -0.04 0.88 0.78 2dciA10 ALA 7 H -0.31 0.14 0.18 -0.55 8.40 7.87 2dciA10 ALA 7 HA -0.32 0.03 0.41 -0.75 4.34 3.71 2dciA10 ALA 7 HB3 -0.90 0.03 0.08 -0.04 1.41 0.58 2dciA10 GLY 8 H -0.10 0.29 0.31 -0.55 8.43 8.39 2dciA10 GLY 8 HA2 -0.02 -0.01 0.42 -0.51 4.01 3.89 2dciA10 GLY 8 HA3 -0.00 0.15 0.33 -0.51 4.01 3.98 2dciA10 PHE 9 H 0.11 0.70 -0.50 -0.55 8.34 8.11 2dciA10 PHE 9 HA -0.04 0.21 0.49 -0.75 4.62 4.53 2dciA10 PHE 9 HB2 -0.06 0.18 0.10 -0.04 3.15 3.33 2dciA10 PHE 9 HB3 -0.07 -0.14 -0.13 -0.04 3.06 2.69 2dciA10 PHE 9 HD2 -0.03 0.06 -0.01 -0.04 7.28 7.25 2dciA10 PHE 9 HE2 -0.02 -0.02 0.02 -0.04 7.38 7.31 2dciA10 PHE 9 HZ -0.02 -0.03 0.02 -0.04 7.32 7.26 2dciA10 ILE 10 H 0.00 0.47 -0.37 -0.55 8.25 7.81 2dciA10 ILE 10 HA -0.10 0.19 0.68 -0.75 4.18 4.20 2dciA10 ILE 10 HB -0.02 0.04 0.09 -0.04 1.89 1.95 2dciA10 ILE 10 HG12 0.05 0.01 -0.04 -0.04 1.49 1.46 2dciA10 ILE 10 HG13 0.13 0.08 -0.25 -0.04 1.21 1.12 2dciA10 ILE 10 HG23 -0.01 0.00 -0.06 -0.04 0.93 0.82 2dciA10 ILE 10 HD13 0.05 -0.03 -0.08 -0.04 0.88 0.78 2dciA10 GLU 11 H -0.04 0.48 0.10 -0.55 8.60 8.58 2dciA10 GLU 11 HA -0.03 0.08 0.45 -0.75 4.29 4.03 2dciA10 GLU 11 HB2 -0.03 -0.05 0.04 -0.04 2.09 2.01 2dciA10 GLU 11 HB3 -0.01 0.00 0.05 -0.04 1.99 1.99 2dciA10 GLU 11 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.30 2dciA10 GLU 11 HG3 -0.03 0.04 -0.06 -0.04 2.34 2.25 2dciA10 ASN 12 H -0.08 0.22 -0.43 -0.55 8.53 7.69 2dciA10 ASN 12 HA -0.07 0.14 0.55 -0.75 4.76 4.62 2dciA10 ASN 12 HB2 -0.03 0.08 -0.07 -0.04 2.88 2.82 2dciA10 ASN 12 HB3 -0.04 0.00 0.06 -0.04 2.79 2.77 2dciA10 ASN 12 HD21 -0.03 0.07 0.05 -0.04 7.03 7.08 2dciA10 ASN 12 HD22 -0.03 -0.03 0.02 -0.04 7.74 7.66 2dciA10 GLY 13 H -0.11 0.60 0.14 -0.55 8.43 8.51 2dciA10 GLY 13 HA2 -0.58 0.22 0.53 -0.51 4.01 3.67 2dciA10 GLY 13 HA3 -0.24 0.12 0.59 -0.51 4.01 3.96 2dciA10 ALA 14 H -0.06 0.01 -0.05 -0.55 8.40 7.76 2dciA10 ALA 14 HA 0.03 0.20 0.68 -0.75 4.34 4.50 2dciA10 ALA 14 HB3 0.02 0.03 -0.13 -0.04 1.41 1.29 2dciA10 GLU 15 H -0.02 0.00 0.07 -0.55 8.60 8.10 2dciA10 GLU 15 HA -0.01 -0.01 0.35 -0.75 4.29 3.88 2dciA10 GLU 15 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 2dciA10 GLU 15 HB3 -0.02 0.04 0.11 -0.04 1.99 2.08 2dciA10 GLU 15 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 2dciA10 GLU 15 HG3 -0.00 0.03 -0.14 -0.04 2.34 2.19 2dciA10 GLY 16 H -0.00 0.10 0.13 -0.55 8.43 8.12 2dciA10 GLY 16 HA2 0.00 0.00 0.40 -0.51 4.01 3.91 2dciA10 GLY 16 HA3 0.01 0.22 0.65 -0.51 4.01 4.37 2dciA10 MET 17 H 0.01 0.47 -0.51 -0.55 8.47 7.89 2dciA10 MET 17 HA 0.01 0.08 0.31 -0.75 4.52 4.16 2dciA10 MET 17 HB2 0.02 0.13 0.07 -0.04 2.15 2.33 2dciA10 MET 17 HB3 0.02 0.01 -0.02 -0.04 2.03 1.99 2dciA10 MET 17 HG2 0.01 -0.01 0.07 -0.04 2.63 2.67 2dciA10 MET 17 HG3 0.02 -0.01 0.03 -0.04 2.56 2.56 2dciA10 MET 17 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2dciA10 ILE 18 H 0.01 0.04 -0.26 -0.55 8.25 7.49 2dciA10 ILE 18 HA 0.00 0.10 0.37 -0.75 4.18 3.91 2dciA10 ILE 18 HB 0.00 -0.17 -0.05 -0.04 1.89 1.63 2dciA10 ILE 18 HG12 -0.00 0.00 -0.05 -0.04 1.49 1.40 2dciA10 ILE 18 HG13 0.00 0.07 -0.02 -0.04 1.21 1.21 2dciA10 ILE 18 HG23 0.00 0.01 -0.23 -0.04 0.93 0.68 2dciA10 ILE 18 HD13 0.00 -0.04 -0.12 -0.04 0.88 0.68 2dciA10 ASP 19 H 0.00 0.35 -0.50 -0.55 8.40 7.71 2dciA10 ASP 19 HA 0.00 0.02 0.31 -0.75 4.63 4.21 2dciA10 ASP 19 HB2 0.00 0.06 0.03 -0.04 2.71 2.76 2dciA10 ASP 19 HB3 0.00 0.11 0.17 -0.04 2.70 2.94 2dciA10 GLY 20 H 0.00 0.05 -0.12 -0.55 8.43 7.82 2dciA10 GLY 20 HA2 0.00 0.19 0.32 -0.51 4.01 4.01 2dciA10 GLY 20 HA3 -0.00 -0.01 0.12 -0.51 4.01 3.61