============================================================================= 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 0.304 -0.607 4.561 -99.200 -91.000 PHE 12 1.000 5.324 0.413 2.558 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4jA13 GLU 1 HA -0.05 0.02 0.11 -0.75 4.29 3.62 1s4jA13 GLU 1 HB2 -0.05 -0.02 0.04 -0.04 2.09 2.02 1s4jA13 GLU 1 HB3 -0.06 -0.02 -0.04 -0.04 1.99 1.82 1s4jA13 GLU 1 HG2 -0.02 0.04 0.04 -0.04 2.34 2.36 1s4jA13 GLU 1 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 1s4jA13 GLU 2 H -0.20 0.06 0.12 -0.55 8.60 8.04 1s4jA13 GLU 2 HA -0.04 0.26 0.90 -0.75 4.29 4.65 1s4jA13 GLU 2 HB2 -0.10 -0.17 0.12 -0.04 2.09 1.90 1s4jA13 GLU 2 HB3 -0.05 0.07 0.05 -0.04 1.99 2.03 1s4jA13 GLU 2 HG2 -0.05 -0.01 -0.01 -0.04 2.34 2.23 1s4jA13 GLU 2 HG3 -0.04 0.10 -0.09 -0.04 2.34 2.27 1s4jA13 SER 3 H -0.25 -0.05 0.13 -0.55 8.46 7.74 1s4jA13 SER 3 HA -0.18 -0.09 0.33 -0.75 4.49 3.79 1s4jA13 SER 3 HB2 0.17 -0.30 0.05 -0.04 3.95 3.83 1s4jA13 SER 3 HB3 0.05 0.05 -0.11 -0.04 3.93 3.88 1s4jA13 ASP 4 H 0.07 0.06 -0.12 -0.55 8.40 7.86 1s4jA13 ASP 4 HA 0.05 0.17 0.25 -0.75 4.63 4.35 1s4jA13 ASP 4 HB2 0.05 0.12 0.20 -0.04 2.71 3.04 1s4jA13 ASP 4 HB3 0.10 -0.49 0.16 -0.04 2.70 2.43 1s4jA13 ASP 5 H -0.02 -0.30 -1.28 -0.55 8.40 6.25 1s4jA13 ASP 5 HA -0.01 0.24 0.80 -0.75 4.63 4.91 1s4jA13 ASP 5 HB2 -0.03 0.24 -0.05 -0.04 2.71 2.83 1s4jA13 ASP 5 HB3 -0.05 -0.34 0.08 -0.04 2.70 2.35 1s4jA13 ASP 6 H -0.05 -0.14 0.12 -0.55 8.40 7.78 1s4jA13 ASP 6 HA -0.01 0.27 0.74 -0.75 4.63 4.88 1s4jA13 ASP 6 HB2 -0.02 0.02 0.10 -0.04 2.71 2.77 1s4jA13 ASP 6 HB3 -0.02 0.09 -0.09 -0.04 2.70 2.64 1s4jA13 MET 7 H -0.07 -0.27 0.12 -0.55 8.47 7.71 1s4jA13 MET 7 HA -0.01 0.23 0.60 -0.75 4.52 4.59 1s4jA13 MET 7 HB2 -0.29 -0.17 0.11 -0.04 2.15 1.76 1s4jA13 MET 7 HB3 -0.18 0.04 0.16 -0.04 2.03 2.02 1s4jA13 MET 7 HG2 -0.17 0.13 0.03 -0.04 2.63 2.59 1s4jA13 MET 7 HG3 -0.19 -0.13 0.09 -0.04 2.56 2.29 1s4jA13 MET 7 HE3 -0.45 0.02 0.04 -0.04 2.10 1.67 1s4jA13 GLY 8 H 0.20 0.16 0.13 -0.55 8.43 8.37 1s4jA13 GLY 8 HA2 0.04 0.21 0.49 -0.51 4.01 4.24 1s4jA13 GLY 8 HA3 0.05 0.03 0.37 -0.51 4.01 3.95 1s4jA13 PHE 9 H 0.30 -0.11 -0.97 -0.55 8.34 7.01 1s4jA13 PHE 9 HA -0.51 0.23 0.60 -0.75 4.62 4.19 1s4jA13 PHE 9 HB2 -0.23 -0.20 0.04 -0.04 3.15 2.72 1s4jA13 PHE 9 HB3 -0.76 -0.05 0.09 -0.04 3.06 2.30 1s4jA13 PHE 9 HD2 -0.33 -0.14 -0.10 -0.04 7.28 6.67 1s4jA13 PHE 9 HE2 -0.09 0.04 -0.02 -0.04 7.38 7.26 1s4jA13 PHE 9 HZ -0.07 0.06 -0.01 -0.04 7.32 7.25 1s4jA13 GLY 10 H -0.28 0.17 0.01 -0.55 8.43 7.78 1s4jA13 GLY 10 HA2 0.14 0.13 0.75 -0.51 4.01 4.52 1s4jA13 GLY 10 HA3 0.22 0.13 0.31 -0.51 4.01 4.16 1s4jA13 LEU 11 H 0.18 0.06 0.06 -0.55 8.37 8.12 1s4jA13 LEU 11 HA 0.14 0.13 0.25 -0.75 4.35 4.11 1s4jA13 LEU 11 HB2 0.10 0.14 -0.05 -0.04 1.64 1.79 1s4jA13 LEU 11 HB3 0.07 0.03 0.18 -0.04 1.64 1.88 1s4jA13 LEU 11 HD13 0.08 -0.06 -0.09 -0.04 0.93 0.82 1s4jA13 LEU 11 HD23 0.04 0.01 -0.01 -0.04 0.89 0.88 1s4jA13 LEU 11 HG 0.06 0.06 0.03 -0.04 1.64 1.75 1s4jA13 PHE 12 H 0.46 -0.15 -0.16 -0.55 8.34 7.93 1s4jA13 PHE 12 HA 0.06 0.20 0.58 -0.75 4.62 4.71 1s4jA13 PHE 12 HB2 0.25 -0.09 -0.07 -0.04 3.15 3.20 1s4jA13 PHE 12 HB3 0.16 -0.03 0.00 -0.04 3.06 3.15 1s4jA13 PHE 12 HD2 0.10 -0.05 -0.39 -0.04 7.28 6.89 1s4jA13 PHE 12 HE2 -0.05 0.10 0.02 -0.04 7.38 7.42 1s4jA13 PHE 12 HZ -0.08 0.06 0.00 -0.04 7.32 7.27 1s4jA13 ASP 13 H 0.15 0.09 0.00 -0.55 8.40 8.10 1s4jA13 ASP 13 HA 0.08 0.31 0.62 -0.75 4.63 4.88 1s4jA13 ASP 13 HB2 0.03 0.06 -0.13 -0.04 2.71 2.63 1s4jA13 ASP 13 HB3 0.03 -0.02 0.04 -0.04 2.70 2.72