============================================================================= 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 1.623 -1.871 5.449 -99.200 -91.000 PHE 12 1.000 5.094 0.789 2.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4jA19 GLU 1 HA 0.00 0.02 0.17 -0.75 4.29 3.72 1s4jA19 GLU 1 HB2 -0.01 0.00 0.09 -0.04 2.09 2.13 1s4jA19 GLU 1 HB3 -0.01 0.02 0.05 -0.04 1.99 2.01 1s4jA19 GLU 1 HG2 -0.00 0.01 -0.08 -0.04 2.34 2.22 1s4jA19 GLU 1 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.33 1s4jA19 GLU 2 H 0.02 0.08 0.05 -0.55 8.60 8.20 1s4jA19 GLU 2 HA 0.01 0.23 0.78 -0.75 4.29 4.56 1s4jA19 GLU 2 HB2 0.03 0.00 0.14 -0.04 2.09 2.22 1s4jA19 GLU 2 HB3 0.02 -0.11 -0.00 -0.04 1.99 1.86 1s4jA19 GLU 2 HG2 0.02 0.02 -0.05 -0.04 2.34 2.29 1s4jA19 GLU 2 HG3 0.01 0.05 -0.07 -0.04 2.34 2.29 1s4jA19 SER 3 H 0.02 0.50 -0.18 -0.55 8.46 8.25 1s4jA19 SER 3 HA -0.00 -0.18 0.27 -0.75 4.49 3.83 1s4jA19 SER 3 HB2 -0.00 0.01 0.09 -0.04 3.95 4.01 1s4jA19 SER 3 HB3 0.00 -0.06 -0.14 -0.04 3.93 3.69 1s4jA19 ASP 4 H 0.01 0.05 -1.07 -0.55 8.40 6.85 1s4jA19 ASP 4 HA 0.01 0.18 0.49 -0.75 4.63 4.55 1s4jA19 ASP 4 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 1s4jA19 ASP 4 HB3 0.01 0.11 0.04 -0.04 2.70 2.82 1s4jA19 ASP 5 H 0.01 -0.14 -0.81 -0.55 8.40 6.92 1s4jA19 ASP 5 HA 0.02 0.27 0.74 -0.75 4.63 4.91 1s4jA19 ASP 5 HB2 0.06 -0.23 0.09 -0.04 2.71 2.59 1s4jA19 ASP 5 HB3 0.06 -0.04 0.07 -0.04 2.70 2.75 1s4jA19 ASP 6 H 0.02 0.11 -0.04 -0.55 8.40 7.95 1s4jA19 ASP 6 HA -0.04 0.24 0.57 -0.75 4.63 4.64 1s4jA19 ASP 6 HB2 0.04 0.07 -0.18 -0.04 2.71 2.61 1s4jA19 ASP 6 HB3 0.07 -0.42 0.15 -0.04 2.70 2.46 1s4jA19 MET 7 H -0.05 0.24 0.07 -0.55 8.47 8.18 1s4jA19 MET 7 HA -0.02 0.17 0.36 -0.75 4.52 4.27 1s4jA19 MET 7 HB2 -0.44 0.17 0.07 -0.04 2.15 1.92 1s4jA19 MET 7 HB3 0.06 -0.07 0.22 -0.04 2.03 2.20 1s4jA19 MET 7 HG2 -0.22 -0.07 -0.21 -0.04 2.63 2.09 1s4jA19 MET 7 HG3 -0.34 0.08 -0.05 -0.04 2.56 2.21 1s4jA19 MET 7 HE3 -0.07 0.02 -0.01 -0.04 2.10 2.00 1s4jA19 GLY 8 H 0.17 0.25 0.15 -0.55 8.43 8.46 1s4jA19 GLY 8 HA2 0.04 -0.35 0.63 -0.51 4.01 3.82 1s4jA19 GLY 8 HA3 0.04 0.30 0.44 -0.51 4.01 4.28 1s4jA19 PHE 9 H 0.21 0.06 -0.95 -0.55 8.34 7.11 1s4jA19 PHE 9 HA -0.27 0.19 0.61 -0.75 4.62 4.39 1s4jA19 PHE 9 HB2 -0.86 0.16 0.19 -0.04 3.15 2.60 1s4jA19 PHE 9 HB3 -2.11 0.05 0.10 -0.04 3.06 1.06 1s4jA19 PHE 9 HD2 -0.63 -0.13 -0.05 -0.04 7.28 6.42 1s4jA19 PHE 9 HE2 -0.08 0.00 -0.01 -0.04 7.38 7.24 1s4jA19 PHE 9 HZ -0.07 0.02 -0.02 -0.04 7.32 7.21 1s4jA19 GLY 10 H -0.15 0.10 -0.04 -0.55 8.43 7.78 1s4jA19 GLY 10 HA2 0.16 0.01 0.36 -0.51 4.01 4.02 1s4jA19 GLY 10 HA3 0.30 0.16 0.37 -0.51 4.01 4.32 1s4jA19 LEU 11 H 0.17 0.03 0.06 -0.55 8.37 8.09 1s4jA19 LEU 11 HA 0.13 -0.07 0.29 -0.75 4.35 3.94 1s4jA19 LEU 11 HB2 0.10 0.21 -0.06 -0.04 1.64 1.84 1s4jA19 LEU 11 HB3 0.06 0.03 0.16 -0.04 1.64 1.85 1s4jA19 LEU 11 HD13 0.08 -0.06 -0.15 -0.04 0.93 0.76 1s4jA19 LEU 11 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 1s4jA19 LEU 11 HG 0.06 -0.01 0.02 -0.04 1.64 1.66 1s4jA19 PHE 12 H 0.35 0.02 -0.04 -0.55 8.34 8.12 1s4jA19 PHE 12 HA 0.00 0.27 0.66 -0.75 4.62 4.79 1s4jA19 PHE 12 HB2 -0.11 -0.02 0.05 -0.04 3.15 3.03 1s4jA19 PHE 12 HB3 -0.07 0.06 0.12 -0.04 3.06 3.13 1s4jA19 PHE 12 HD2 0.06 -0.12 -0.47 -0.04 7.28 6.72 1s4jA19 PHE 12 HE2 0.20 0.08 -0.05 -0.04 7.38 7.57 1s4jA19 PHE 12 HZ 0.13 0.04 -0.05 -0.04 7.32 7.40 1s4jA19 ASP 13 H 0.10 -0.07 -0.39 -0.55 8.40 7.49 1s4jA19 ASP 13 HA 0.03 0.22 0.52 -0.75 4.63 4.64 1s4jA19 ASP 13 HB2 0.02 -0.05 -0.01 -0.04 2.71 2.63 1s4jA19 ASP 13 HB3 0.03 0.02 -0.02 -0.04 2.70 2.69