============================================================================= 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 -8.446 1.157 2.884 -99.200 -91.000 PHE 9 1.000 1.280 -2.654 -2.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dciA1 GLY 1 HA2 0.04 0.01 0.20 -0.51 4.01 3.75 2dciA1 GLY 1 HA3 0.06 -0.02 0.16 -0.51 4.01 3.70 2dciA1 LEU 2 H 0.06 0.18 0.09 -0.55 8.37 8.15 2dciA1 LEU 2 HA 0.05 0.12 0.20 -0.75 4.35 3.95 2dciA1 LEU 2 HB2 0.04 0.04 0.09 -0.04 1.64 1.77 2dciA1 LEU 2 HB3 0.04 0.05 0.13 -0.04 1.64 1.81 2dciA1 LEU 2 HG 0.09 -0.12 0.04 -0.04 1.64 1.62 2dciA1 LEU 2 HD13 0.08 0.01 -0.18 -0.04 0.93 0.80 2dciA1 LEU 2 HD23 0.04 0.02 0.02 -0.04 0.89 0.93 2dciA1 PHE 3 H 0.23 0.13 -0.40 -0.55 8.34 7.74 2dciA1 PHE 3 HA 0.02 0.01 0.41 -0.75 4.62 4.31 2dciA1 PHE 3 HB2 0.01 0.01 0.07 -0.04 3.15 3.21 2dciA1 PHE 3 HB3 0.02 0.10 0.03 -0.04 3.06 3.16 2dciA1 PHE 3 HD2 0.02 0.04 -0.02 -0.04 7.28 7.27 2dciA1 PHE 3 HE2 0.01 0.04 0.01 -0.04 7.38 7.40 2dciA1 PHE 3 HZ 0.01 0.03 0.02 -0.04 7.32 7.34 2dciA1 GLY 4 H 0.17 0.43 -0.14 -0.55 8.43 8.34 2dciA1 GLY 4 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 2dciA1 GLY 4 HA3 0.06 0.14 0.27 -0.51 4.01 3.98 2dciA1 ALA 5 H 0.02 0.38 -0.60 -0.55 8.40 7.65 2dciA1 ALA 5 HA 0.04 0.13 0.72 -0.75 4.34 4.48 2dciA1 ALA 5 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 2dciA1 ILE 6 H -0.06 0.35 -0.13 -0.55 8.25 7.87 2dciA1 ILE 6 HA 0.15 0.16 0.82 -0.75 4.18 4.55 2dciA1 ILE 6 HB -0.04 -0.04 0.06 -0.04 1.89 1.83 2dciA1 ILE 6 HG12 -0.03 0.14 0.02 -0.04 1.49 1.58 2dciA1 ILE 6 HG13 -0.17 -0.02 0.30 -0.04 1.21 1.28 2dciA1 ILE 6 HG23 -0.05 0.02 -0.10 -0.04 0.93 0.76 2dciA1 ILE 6 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 2dciA1 ALA 7 H -0.41 0.19 0.21 -0.55 8.40 7.85 2dciA1 ALA 7 HA -0.44 0.04 0.41 -0.75 4.34 3.59 2dciA1 ALA 7 HB3 -0.85 0.04 0.09 -0.04 1.41 0.65 2dciA1 GLY 8 H -0.16 0.26 0.29 -0.55 8.43 8.27 2dciA1 GLY 8 HA2 -0.11 0.02 0.42 -0.51 4.01 3.83 2dciA1 GLY 8 HA3 -0.18 0.14 0.41 -0.51 4.01 3.87 2dciA1 PHE 9 H 0.05 0.80 -0.35 -0.55 8.34 8.29 2dciA1 PHE 9 HA -0.04 -0.06 0.46 -0.75 4.62 4.23 2dciA1 PHE 9 HB2 -0.07 -0.01 0.00 -0.04 3.15 3.03 2dciA1 PHE 9 HB3 -0.04 0.03 0.00 -0.04 3.06 3.02 2dciA1 PHE 9 HD2 -0.05 0.10 0.01 -0.04 7.28 7.30 2dciA1 PHE 9 HE2 -0.03 0.03 -0.00 -0.04 7.38 7.34 2dciA1 PHE 9 HZ -0.02 -0.00 0.01 -0.04 7.32 7.27 2dciA1 ILE 10 H 0.02 0.47 -0.32 -0.55 8.25 7.87 2dciA1 ILE 10 HA 0.04 0.21 0.67 -0.75 4.18 4.34 2dciA1 ILE 10 HB -0.01 0.03 0.09 -0.04 1.89 1.96 2dciA1 ILE 10 HG12 0.02 -0.02 -0.05 -0.04 1.49 1.40 2dciA1 ILE 10 HG13 0.03 0.07 -0.07 -0.04 1.21 1.20 2dciA1 ILE 10 HG23 0.02 0.00 -0.13 -0.04 0.93 0.79 2dciA1 ILE 10 HD13 0.05 0.01 -0.30 -0.04 0.88 0.59 2dciA1 GLU 11 H -0.03 0.56 0.14 -0.55 8.60 8.73 2dciA1 GLU 11 HA 0.00 0.09 0.34 -0.75 4.29 3.97 2dciA1 GLU 11 HB2 -0.05 -0.09 -0.10 -0.04 2.09 1.81 2dciA1 GLU 11 HB3 -0.01 0.02 0.03 -0.04 1.99 2.00 2dciA1 GLU 11 HG2 0.03 0.04 -0.00 -0.04 2.34 2.37 2dciA1 GLU 11 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.30 2dciA1 ASN 12 H -0.03 0.06 -0.57 -0.55 8.53 7.44 2dciA1 ASN 12 HA -0.02 0.16 0.40 -0.75 4.76 4.55 2dciA1 ASN 12 HB2 -0.04 0.06 -0.06 -0.04 2.88 2.79 2dciA1 ASN 12 HB3 -0.07 -0.22 0.12 -0.04 2.79 2.58 2dciA1 ASN 12 HD21 -0.04 -0.02 0.01 -0.04 7.03 6.94 2dciA1 ASN 12 HD22 -0.03 0.00 -0.00 -0.04 7.74 7.67 2dciA1 GLY 13 H -0.08 0.32 0.27 -0.55 8.43 8.38 2dciA1 GLY 13 HA2 0.03 0.26 0.38 -0.51 4.01 4.17 2dciA1 GLY 13 HA3 -0.01 0.13 0.42 -0.51 4.01 4.04 2dciA1 ALA 14 H -0.26 0.42 0.07 -0.55 8.40 8.08 2dciA1 ALA 14 HA -0.42 -0.00 0.24 -0.75 4.34 3.41 2dciA1 ALA 14 HB3 -1.07 0.05 0.07 -0.04 1.41 0.42 2dciA1 GLU 15 H -0.14 0.06 0.00 -0.55 8.60 7.98 2dciA1 GLU 15 HA -0.07 0.02 0.53 -0.75 4.29 4.01 2dciA1 GLU 15 HB2 -0.05 0.03 0.05 -0.04 2.09 2.08 2dciA1 GLU 15 HB3 -0.06 0.07 0.07 -0.04 1.99 2.02 2dciA1 GLU 15 HG2 -0.09 -0.08 0.09 -0.04 2.34 2.22 2dciA1 GLU 15 HG3 -0.07 0.03 -0.06 -0.04 2.34 2.19 2dciA1 GLY 16 H -0.05 0.05 0.13 -0.55 8.43 8.01 2dciA1 GLY 16 HA2 -0.04 0.02 0.33 -0.51 4.01 3.82 2dciA1 GLY 16 HA3 -0.05 0.23 0.59 -0.51 4.01 4.26 2dciA1 MET 17 H -0.09 0.44 -0.65 -0.55 8.47 7.62 2dciA1 MET 17 HA -0.03 0.10 0.46 -0.75 4.52 4.31 2dciA1 MET 17 HB2 -0.13 0.03 0.08 -0.04 2.15 2.08 2dciA1 MET 17 HB3 -0.05 0.09 0.03 -0.04 2.03 2.06 2dciA1 MET 17 HG2 0.01 0.01 0.09 -0.04 2.63 2.69 2dciA1 MET 17 HG3 -0.02 -0.03 0.03 -0.04 2.56 2.50 2dciA1 MET 17 HE3 0.12 0.01 -0.02 -0.04 2.10 2.17 2dciA1 ILE 18 H -0.04 0.03 -0.07 -0.55 8.25 7.62 2dciA1 ILE 18 HA -0.01 0.18 0.62 -0.75 4.18 4.22 2dciA1 ILE 18 HB -0.03 -0.19 0.09 -0.04 1.89 1.72 2dciA1 ILE 18 HG12 -0.01 0.00 -0.03 -0.04 1.49 1.41 2dciA1 ILE 18 HG13 -0.00 0.04 0.01 -0.04 1.21 1.21 2dciA1 ILE 18 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 2dciA1 ILE 18 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.70 2dciA1 ASP 19 H -0.03 -0.16 -0.12 -0.55 8.40 7.54 2dciA1 ASP 19 HA -0.01 0.11 0.09 -0.75 4.63 4.06 2dciA1 ASP 19 HB2 -0.02 0.01 0.03 -0.04 2.71 2.69 2dciA1 ASP 19 HB3 -0.02 0.07 0.07 -0.04 2.70 2.78 2dciA1 GLY 20 H -0.02 0.36 -0.43 -0.55 8.43 7.80 2dciA1 GLY 20 HA2 -0.01 0.01 0.12 -0.51 4.01 3.62 2dciA1 GLY 20 HA3 -0.01 0.11 0.15 -0.51 4.01 3.75