============================================================================= 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 9 1.000 1.876 -1.798 4.729 -99.200 -91.000 PHE 12 1.000 6.522 2.915 2.415 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4jA14 GLU 1 HA 0.01 -0.21 0.28 -0.75 4.29 3.61 1s4jA14 GLU 1 HB2 0.00 -0.01 0.05 -0.04 2.09 2.09 1s4jA14 GLU 1 HB3 0.00 0.03 0.02 -0.04 1.99 2.00 1s4jA14 GLU 1 HG2 0.02 0.05 -0.27 -0.04 2.34 2.10 1s4jA14 GLU 1 HG3 0.02 -0.09 -0.03 -0.04 2.34 2.20 1s4jA14 GLU 2 H 0.04 -0.13 0.08 -0.55 8.60 8.05 1s4jA14 GLU 2 HA 0.01 0.26 0.88 -0.75 4.29 4.69 1s4jA14 GLU 2 HB2 0.06 -0.13 0.21 -0.04 2.09 2.19 1s4jA14 GLU 2 HB3 0.03 -0.12 0.08 -0.04 1.99 1.94 1s4jA14 GLU 2 HG2 -0.01 0.07 -0.38 -0.04 2.34 1.98 1s4jA14 GLU 2 HG3 -0.00 0.15 -0.21 -0.04 2.34 2.23 1s4jA14 SER 3 H 0.07 0.43 -0.07 -0.55 8.46 8.34 1s4jA14 SER 3 HA 0.04 -0.03 -0.09 -0.75 4.49 3.66 1s4jA14 SER 3 HB2 0.02 0.06 0.05 -0.04 3.95 4.04 1s4jA14 SER 3 HB3 0.03 -0.09 -0.16 -0.04 3.93 3.68 1s4jA14 ASP 4 H 0.03 0.04 -0.88 -0.55 8.40 7.05 1s4jA14 ASP 4 HA 0.02 0.16 0.42 -0.75 4.63 4.47 1s4jA14 ASP 4 HB2 0.02 0.00 0.10 -0.04 2.71 2.79 1s4jA14 ASP 4 HB3 0.02 0.10 0.03 -0.04 2.70 2.81 1s4jA14 ASP 5 H 0.04 -0.13 -0.80 -0.55 8.40 6.96 1s4jA14 ASP 5 HA 0.03 0.25 0.76 -0.75 4.63 4.90 1s4jA14 ASP 5 HB2 0.06 -0.18 0.01 -0.04 2.71 2.56 1s4jA14 ASP 5 HB3 0.05 0.10 -0.09 -0.04 2.70 2.72 1s4jA14 ASP 6 H 0.04 -0.03 0.01 -0.55 8.40 7.87 1s4jA14 ASP 6 HA 0.00 0.24 0.66 -0.75 4.63 4.77 1s4jA14 ASP 6 HB2 -0.03 0.00 0.01 -0.04 2.71 2.65 1s4jA14 ASP 6 HB3 -0.01 0.12 -0.13 -0.04 2.70 2.65 1s4jA14 MET 7 H 0.01 0.11 0.17 -0.55 8.47 8.21 1s4jA14 MET 7 HA 0.05 0.33 0.91 -0.75 4.52 5.06 1s4jA14 MET 7 HB2 -0.14 -0.01 0.08 -0.04 2.15 2.04 1s4jA14 MET 7 HB3 0.13 -0.03 0.21 -0.04 2.03 2.29 1s4jA14 MET 7 HG2 -0.06 0.14 -0.13 -0.04 2.63 2.54 1s4jA14 MET 7 HG3 -0.17 -0.03 -0.08 -0.04 2.56 2.24 1s4jA14 MET 7 HE3 -1.05 -0.01 -0.05 -0.04 2.10 0.94 1s4jA14 GLY 8 H 0.26 0.28 0.17 -0.55 8.43 8.60 1s4jA14 GLY 8 HA2 0.08 -0.36 0.66 -0.51 4.01 3.88 1s4jA14 GLY 8 HA3 0.09 0.19 0.45 -0.51 4.01 4.23 1s4jA14 PHE 9 H 0.45 -0.12 -1.05 -0.55 8.34 7.07 1s4jA14 PHE 9 HA -0.10 0.24 0.59 -0.75 4.62 4.59 1s4jA14 PHE 9 HB2 0.03 0.06 -0.00 -0.04 3.15 3.20 1s4jA14 PHE 9 HB3 -0.13 -0.11 0.14 -0.04 3.06 2.92 1s4jA14 PHE 9 HD2 -0.00 -0.16 -0.08 -0.04 7.28 7.00 1s4jA14 PHE 9 HE2 0.03 0.01 -0.03 -0.04 7.38 7.35 1s4jA14 PHE 9 HZ 0.02 0.04 -0.03 -0.04 7.32 7.30 1s4jA14 GLY 10 H -0.03 0.16 0.06 -0.55 8.43 8.07 1s4jA14 GLY 10 HA2 0.05 0.20 0.88 -0.51 4.01 4.63 1s4jA14 GLY 10 HA3 -0.03 0.11 0.34 -0.51 4.01 3.92 1s4jA14 LEU 11 H 0.12 0.18 -0.06 -0.55 8.37 8.06 1s4jA14 LEU 11 HA 0.10 0.05 0.26 -0.75 4.35 4.01 1s4jA14 LEU 11 HB2 0.25 0.28 0.22 -0.04 1.64 2.35 1s4jA14 LEU 11 HB3 0.11 0.00 0.08 -0.04 1.64 1.79 1s4jA14 LEU 11 HD13 0.09 0.02 -0.06 -0.04 0.93 0.94 1s4jA14 LEU 11 HD23 0.05 0.01 -0.01 -0.04 0.89 0.90 1s4jA14 LEU 11 HG 0.09 -0.09 -0.25 -0.04 1.64 1.35 1s4jA14 PHE 12 H 0.48 -0.04 -1.20 -0.55 8.34 7.03 1s4jA14 PHE 12 HA 0.01 0.10 0.41 -0.75 4.62 4.38 1s4jA14 PHE 12 HB2 0.20 -0.22 0.03 -0.04 3.15 3.12 1s4jA14 PHE 12 HB3 0.04 0.10 -0.06 -0.04 3.06 3.10 1s4jA14 PHE 12 HD2 0.11 0.07 -0.00 -0.04 7.28 7.41 1s4jA14 PHE 12 HE2 0.05 0.02 0.02 -0.04 7.38 7.44 1s4jA14 PHE 12 HZ 0.04 0.01 0.01 -0.04 7.32 7.33 1s4jA14 ASP 13 H -0.03 0.20 0.08 -0.55 8.40 8.11 1s4jA14 ASP 13 HA -0.08 0.15 0.63 -0.75 4.63 4.58 1s4jA14 ASP 13 HB2 -0.02 0.09 -0.09 -0.04 2.71 2.64 1s4jA14 ASP 13 HB3 -0.04 0.02 0.07 -0.04 2.70 2.70