============================================================================= 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 6 1.000 28.990 -21.258 19.674 -99.200 -91.000 PHE 9 1.000 27.783 -11.941 16.674 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jdlC1 ASP 2 HA 0.02 -0.11 0.21 -0.75 4.63 4.00 2jdlC1 ASP 2 HB2 0.02 0.01 0.05 -0.04 2.71 2.74 2jdlC1 ASP 2 HB3 0.02 -0.01 0.02 -0.04 2.70 2.69 2jdlC1 ASP 3 H 0.02 0.16 0.06 -0.55 8.40 8.09 2jdlC1 ASP 3 HA 0.02 0.15 0.30 -0.75 4.63 4.34 2jdlC1 ASP 3 HB2 0.06 0.33 -0.06 -0.04 2.71 3.00 2jdlC1 ASP 3 HB3 -0.00 -0.46 0.20 -0.04 2.70 2.40 2jdlC1 ASP 4 H -0.03 0.15 0.20 -0.55 8.40 8.17 2jdlC1 ASP 4 HA -0.02 0.19 0.32 -0.75 4.63 4.38 2jdlC1 ASP 4 HB2 -0.03 -0.01 0.07 -0.04 2.71 2.70 2jdlC1 ASP 4 HB3 -0.03 0.03 0.16 -0.04 2.70 2.82 2jdlC1 MET 5 H -0.09 0.01 0.18 -0.55 8.47 8.02 2jdlC1 MET 5 HA -0.32 0.20 0.46 -0.75 4.52 4.11 2jdlC1 MET 5 HB2 -0.24 -0.01 0.12 -0.04 2.15 1.97 2jdlC1 MET 5 HB3 -1.59 0.03 0.07 -0.04 2.03 0.50 2jdlC1 MET 5 HG2 -0.09 -0.06 0.01 -0.04 2.63 2.44 2jdlC1 MET 5 HG3 -0.01 0.04 0.03 -0.04 2.56 2.59 2jdlC1 MET 5 HE3 -0.11 -0.01 -0.12 -0.04 2.10 1.81 2jdlC1 GLY 6 H -0.06 -0.04 -0.26 -0.55 8.43 7.53 2jdlC1 GLY 6 HA2 0.07 0.07 0.14 -0.51 4.01 3.78 2jdlC1 GLY 6 HA3 0.24 0.10 0.15 -0.51 4.01 3.98 2jdlC1 PHE 7 H 0.04 -0.02 -0.37 -0.55 8.34 7.43 2jdlC1 PHE 7 HA 0.09 0.03 0.28 -0.75 4.62 4.27 2jdlC1 PHE 7 HB2 0.03 0.00 0.03 -0.04 3.15 3.18 2jdlC1 PHE 7 HB3 0.04 0.04 -0.05 -0.04 3.06 3.04 2jdlC1 PHE 7 HD2 0.03 -0.01 -0.00 -0.04 7.28 7.25 2jdlC1 PHE 7 HE2 0.01 -0.00 0.01 -0.04 7.38 7.35 2jdlC1 PHE 7 HZ 0.01 0.00 0.01 -0.04 7.32 7.30 2jdlC1 GLY 8 H 0.26 0.08 0.21 -0.55 8.43 8.42 2jdlC1 GLY 8 HA2 0.10 0.02 0.33 -0.51 4.01 3.96 2jdlC1 GLY 8 HA3 0.09 0.12 0.50 -0.51 4.01 4.20 2jdlC1 LEU 9 H 0.12 0.35 -0.09 -0.55 8.37 8.21 2jdlC1 LEU 9 HA -0.15 0.26 0.97 -0.75 4.35 4.68 2jdlC1 LEU 9 HB2 -0.50 0.03 -0.02 -0.04 1.64 1.11 2jdlC1 LEU 9 HB3 -0.40 -0.03 0.14 -0.04 1.64 1.30 2jdlC1 LEU 9 HG -0.01 0.06 -0.60 -0.04 1.64 1.06 2jdlC1 LEU 9 HD13 -0.04 -0.04 -0.10 -0.04 0.93 0.72 2jdlC1 LEU 9 HD23 -0.06 0.04 -0.13 -0.04 0.89 0.70 2jdlC1 PHE 10 H 0.10 -0.01 -0.22 -0.55 8.34 7.65 2jdlC1 PHE 10 HA 0.01 0.18 0.75 -0.75 4.62 4.80 2jdlC1 PHE 10 HB2 0.02 -0.10 0.14 -0.04 3.15 3.16 2jdlC1 PHE 10 HB3 0.01 0.01 0.07 -0.04 3.06 3.10 2jdlC1 PHE 10 HD2 -0.00 0.01 -0.01 -0.04 7.28 7.24 2jdlC1 PHE 10 HE2 -0.03 -0.03 -0.03 -0.04 7.38 7.25 2jdlC1 PHE 10 HZ -0.03 -0.03 -0.05 -0.04 7.32 7.18 2jdlC1 ASP 11 H 0.20 0.04 0.04 -0.55 8.40 8.14 2jdlC1 ASP 11 HA 0.07 0.28 0.51 -0.75 4.63 4.74 2jdlC1 ASP 11 HB2 0.05 0.05 0.06 -0.04 2.71 2.83 2jdlC1 ASP 11 HB3 0.08 0.02 -0.01 -0.04 2.70 2.75