============================================================================= 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 1.720 -1.728 5.526 -99.200 -91.000 PHE 12 1.000 5.001 1.153 3.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4jA6 GLU 1 HA -0.01 -0.17 0.28 -0.75 4.29 3.65 1s4jA6 GLU 1 HB2 -0.01 0.01 0.05 -0.04 2.09 2.11 1s4jA6 GLU 1 HB3 -0.00 0.04 0.01 -0.04 1.99 2.00 1s4jA6 GLU 1 HG2 0.01 0.02 -0.31 -0.04 2.34 2.01 1s4jA6 GLU 1 HG3 0.01 -0.12 -0.02 -0.04 2.34 2.17 1s4jA6 GLU 2 H 0.02 -0.14 0.09 -0.55 8.60 8.02 1s4jA6 GLU 2 HA 0.01 0.32 0.91 -0.75 4.29 4.77 1s4jA6 GLU 2 HB2 0.03 -0.11 0.13 -0.04 2.09 2.10 1s4jA6 GLU 2 HB3 0.03 -0.11 0.01 -0.04 1.99 1.88 1s4jA6 GLU 2 HG2 0.03 -0.02 -0.08 -0.04 2.34 2.23 1s4jA6 GLU 2 HG3 0.01 0.10 -0.09 -0.04 2.34 2.33 1s4jA6 SER 3 H 0.02 0.36 -0.13 -0.55 8.46 8.17 1s4jA6 SER 3 HA 0.01 -0.11 -0.05 -0.75 4.49 3.58 1s4jA6 SER 3 HB2 0.00 0.10 0.01 -0.04 3.95 4.02 1s4jA6 SER 3 HB3 0.01 -0.11 -0.19 -0.04 3.93 3.59 1s4jA6 ASP 4 H 0.02 -0.00 -0.93 -0.55 8.40 6.94 1s4jA6 ASP 4 HA 0.01 0.20 0.43 -0.75 4.63 4.52 1s4jA6 ASP 4 HB2 0.01 0.03 0.10 -0.04 2.71 2.82 1s4jA6 ASP 4 HB3 0.01 0.12 0.02 -0.04 2.70 2.81 1s4jA6 ASP 5 H 0.02 -0.19 -0.78 -0.55 8.40 6.90 1s4jA6 ASP 5 HA 0.02 0.31 0.81 -0.75 4.63 5.02 1s4jA6 ASP 5 HB2 0.06 -0.30 0.15 -0.04 2.71 2.58 1s4jA6 ASP 5 HB3 0.05 0.01 0.03 -0.04 2.70 2.76 1s4jA6 ASP 6 H 0.01 -0.12 0.06 -0.55 8.40 7.80 1s4jA6 ASP 6 HA -0.02 0.30 0.70 -0.75 4.63 4.85 1s4jA6 ASP 6 HB2 -0.07 0.10 -0.06 -0.04 2.71 2.64 1s4jA6 ASP 6 HB3 -0.01 0.10 -0.19 -0.04 2.70 2.56 1s4jA6 MET 7 H -0.07 -0.05 0.21 -0.55 8.47 8.01 1s4jA6 MET 7 HA -0.02 0.36 0.79 -0.75 4.52 4.90 1s4jA6 MET 7 HB2 -0.45 -0.06 0.05 -0.04 2.15 1.64 1s4jA6 MET 7 HB3 0.06 -0.05 0.20 -0.04 2.03 2.19 1s4jA6 MET 7 HG2 -0.21 -0.07 -0.41 -0.04 2.63 1.90 1s4jA6 MET 7 HG3 -0.34 0.06 -0.04 -0.04 2.56 2.20 1s4jA6 MET 7 HE3 0.03 -0.00 0.04 -0.04 2.10 2.13 1s4jA6 GLY 8 H 0.16 0.33 0.14 -0.55 8.43 8.51 1s4jA6 GLY 8 HA2 0.04 -0.37 0.66 -0.51 4.01 3.83 1s4jA6 GLY 8 HA3 0.04 0.22 0.45 -0.51 4.01 4.21 1s4jA6 PHE 9 H 0.19 -0.09 -0.96 -0.55 8.34 6.92 1s4jA6 PHE 9 HA -0.29 0.26 0.63 -0.75 4.62 4.47 1s4jA6 PHE 9 HB2 -0.95 -0.22 0.10 -0.04 3.15 2.04 1s4jA6 PHE 9 HB3 -2.11 0.15 0.05 -0.04 3.06 1.11 1s4jA6 PHE 9 HD2 -0.60 -0.13 -0.11 -0.04 7.28 6.40 1s4jA6 PHE 9 HE2 -0.08 0.03 -0.02 -0.04 7.38 7.26 1s4jA6 PHE 9 HZ -0.07 0.05 -0.02 -0.04 7.32 7.23 1s4jA6 GLY 10 H -0.11 -0.03 -0.04 -0.55 8.43 7.71 1s4jA6 GLY 10 HA2 0.15 0.04 0.36 -0.51 4.01 4.04 1s4jA6 GLY 10 HA3 0.28 0.20 0.40 -0.51 4.01 4.38 1s4jA6 LEU 11 H 0.17 0.06 0.09 -0.55 8.37 8.15 1s4jA6 LEU 11 HA 0.12 -0.03 0.33 -0.75 4.35 4.02 1s4jA6 LEU 11 HB2 0.10 0.20 -0.06 -0.04 1.64 1.84 1s4jA6 LEU 11 HB3 0.06 0.08 0.19 -0.04 1.64 1.93 1s4jA6 LEU 11 HD13 0.08 -0.04 -0.12 -0.04 0.93 0.81 1s4jA6 LEU 11 HD23 0.04 0.03 -0.02 -0.04 0.89 0.89 1s4jA6 LEU 11 HG 0.06 0.01 0.01 -0.04 1.64 1.68 1s4jA6 PHE 12 H 0.37 -0.13 -0.09 -0.55 8.34 7.94 1s4jA6 PHE 12 HA -0.01 0.28 0.57 -0.75 4.62 4.72 1s4jA6 PHE 12 HB2 -0.12 -0.18 0.02 -0.04 3.15 2.82 1s4jA6 PHE 12 HB3 -0.10 0.09 0.11 -0.04 3.06 3.12 1s4jA6 PHE 12 HD2 0.03 -0.09 -0.41 -0.04 7.28 6.76 1s4jA6 PHE 12 HE2 0.20 0.10 -0.06 -0.04 7.38 7.58 1s4jA6 PHE 12 HZ 0.15 0.06 -0.06 -0.04 7.32 7.43 1s4jA6 ASP 13 H 0.10 -0.06 -0.54 -0.55 8.40 7.35 1s4jA6 ASP 13 HA 0.02 0.22 0.46 -0.75 4.63 4.58 1s4jA6 ASP 13 HB2 0.02 -0.14 -0.42 -0.04 2.71 2.13 1s4jA6 ASP 13 HB3 0.03 -0.01 -0.09 -0.04 2.70 2.59