============================================================================= 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 1.889 -1.879 5.204 -99.200 -91.000 PHE 12 1.000 5.033 1.272 2.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4jA15 GLU 1 HA -0.01 -0.17 0.29 -0.75 4.29 3.64 1s4jA15 GLU 1 HB2 -0.01 0.01 0.05 -0.04 2.09 2.10 1s4jA15 GLU 1 HB3 -0.00 0.04 0.02 -0.04 1.99 2.00 1s4jA15 GLU 1 HG2 0.01 0.03 -0.31 -0.04 2.34 2.02 1s4jA15 GLU 1 HG3 0.01 -0.11 -0.02 -0.04 2.34 2.17 1s4jA15 GLU 2 H 0.01 -0.14 0.09 -0.55 8.60 8.02 1s4jA15 GLU 2 HA 0.01 0.32 0.91 -0.75 4.29 4.77 1s4jA15 GLU 2 HB2 0.02 -0.11 0.13 -0.04 2.09 2.09 1s4jA15 GLU 2 HB3 0.02 -0.10 0.01 -0.04 1.99 1.88 1s4jA15 GLU 2 HG2 0.02 -0.02 -0.09 -0.04 2.34 2.21 1s4jA15 GLU 2 HG3 0.01 0.11 -0.09 -0.04 2.34 2.32 1s4jA15 SER 3 H 0.02 0.36 -0.12 -0.55 8.46 8.17 1s4jA15 SER 3 HA 0.01 -0.10 -0.05 -0.75 4.49 3.59 1s4jA15 SER 3 HB2 0.00 0.10 0.01 -0.04 3.95 4.03 1s4jA15 SER 3 HB3 0.01 -0.12 -0.19 -0.04 3.93 3.59 1s4jA15 ASP 4 H 0.02 -0.01 -0.94 -0.55 8.40 6.92 1s4jA15 ASP 4 HA 0.01 0.19 0.44 -0.75 4.63 4.51 1s4jA15 ASP 4 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 1s4jA15 ASP 4 HB3 0.01 0.12 0.02 -0.04 2.70 2.81 1s4jA15 ASP 5 H 0.02 -0.20 -0.78 -0.55 8.40 6.89 1s4jA15 ASP 5 HA 0.02 0.28 0.81 -0.75 4.63 4.99 1s4jA15 ASP 5 HB2 0.05 -0.32 0.16 -0.04 2.71 2.56 1s4jA15 ASP 5 HB3 0.05 0.13 0.03 -0.04 2.70 2.87 1s4jA15 ASP 6 H 0.01 -0.15 0.08 -0.55 8.40 7.80 1s4jA15 ASP 6 HA -0.02 0.28 0.71 -0.75 4.63 4.85 1s4jA15 ASP 6 HB2 -0.06 0.02 -0.04 -0.04 2.71 2.59 1s4jA15 ASP 6 HB3 -0.00 0.21 -0.10 -0.04 2.70 2.76 1s4jA15 MET 7 H -0.06 -0.02 0.22 -0.55 8.47 8.07 1s4jA15 MET 7 HA -0.01 0.36 0.80 -0.75 4.52 4.91 1s4jA15 MET 7 HB2 -0.42 -0.08 0.05 -0.04 2.15 1.66 1s4jA15 MET 7 HB3 0.06 -0.05 0.20 -0.04 2.03 2.20 1s4jA15 MET 7 HG2 -0.20 -0.06 -0.41 -0.04 2.63 1.93 1s4jA15 MET 7 HG3 -0.34 0.05 -0.05 -0.04 2.56 2.17 1s4jA15 MET 7 HE3 0.03 -0.00 0.04 -0.04 2.10 2.13 1s4jA15 GLY 8 H 0.17 0.32 0.14 -0.55 8.43 8.52 1s4jA15 GLY 8 HA2 0.03 -0.35 0.67 -0.51 4.01 3.86 1s4jA15 GLY 8 HA3 0.04 0.22 0.45 -0.51 4.01 4.20 1s4jA15 PHE 9 H 0.19 -0.10 -0.93 -0.55 8.34 6.95 1s4jA15 PHE 9 HA -0.32 0.26 0.65 -0.75 4.62 4.45 1s4jA15 PHE 9 HB2 -0.92 -0.22 0.10 -0.04 3.15 2.07 1s4jA15 PHE 9 HB3 -2.19 0.14 0.04 -0.04 3.06 1.01 1s4jA15 PHE 9 HD2 -0.55 -0.14 -0.10 -0.04 7.28 6.45 1s4jA15 PHE 9 HE2 -0.06 0.03 -0.02 -0.04 7.38 7.28 1s4jA15 PHE 9 HZ -0.06 0.05 -0.02 -0.04 7.32 7.25 1s4jA15 GLY 10 H -0.16 -0.06 -0.03 -0.55 8.43 7.64 1s4jA15 GLY 10 HA2 0.12 0.04 0.34 -0.51 4.01 4.01 1s4jA15 GLY 10 HA3 0.24 0.20 0.43 -0.51 4.01 4.37 1s4jA15 LEU 11 H 0.15 0.06 0.11 -0.55 8.37 8.14 1s4jA15 LEU 11 HA 0.11 0.02 0.32 -0.75 4.35 4.05 1s4jA15 LEU 11 HB2 0.11 0.19 -0.06 -0.04 1.64 1.83 1s4jA15 LEU 11 HB3 0.06 0.05 0.19 -0.04 1.64 1.90 1s4jA15 LEU 11 HD13 0.08 -0.00 -0.15 -0.04 0.93 0.81 1s4jA15 LEU 11 HD23 0.04 0.02 -0.02 -0.04 0.89 0.88 1s4jA15 LEU 11 HG 0.06 0.02 0.01 -0.04 1.64 1.69 1s4jA15 PHE 12 H 0.36 -0.21 -0.11 -0.55 8.34 7.83 1s4jA15 PHE 12 HA -0.01 0.26 0.55 -0.75 4.62 4.67 1s4jA15 PHE 12 HB2 -0.13 -0.17 0.01 -0.04 3.15 2.83 1s4jA15 PHE 12 HB3 -0.11 0.03 0.05 -0.04 3.06 2.99 1s4jA15 PHE 12 HD2 0.03 -0.06 -0.39 -0.04 7.28 6.82 1s4jA15 PHE 12 HE2 0.20 0.11 -0.06 -0.04 7.38 7.58 1s4jA15 PHE 12 HZ 0.13 0.06 -0.06 -0.04 7.32 7.42 1s4jA15 ASP 13 H 0.05 0.15 0.04 -0.55 8.40 8.09 1s4jA15 ASP 13 HA -0.00 0.06 0.17 -0.75 4.63 4.11 1s4jA15 ASP 13 HB2 -0.01 -0.07 -0.13 -0.04 2.71 2.45 1s4jA15 ASP 13 HB3 0.00 0.17 -0.02 -0.04 2.70 2.81