============================================================================= 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 1.557 -1.885 5.483 -99.200 -91.000 PHE 12 1.000 4.628 0.963 2.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4jA3 GLU 1 HA -0.01 0.01 0.20 -0.75 4.29 3.73 1s4jA3 GLU 1 HB2 -0.04 -0.00 0.11 -0.04 2.09 2.11 1s4jA3 GLU 1 HB3 -0.03 0.06 0.10 -0.04 1.99 2.07 1s4jA3 GLU 1 HG2 -0.01 -0.01 -0.12 -0.04 2.34 2.15 1s4jA3 GLU 1 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.30 1s4jA3 GLU 2 H 0.00 0.03 0.13 -0.55 8.60 8.22 1s4jA3 GLU 2 HA 0.01 0.24 0.74 -0.75 4.29 4.52 1s4jA3 GLU 2 HB2 0.02 -0.11 0.14 -0.04 2.09 2.10 1s4jA3 GLU 2 HB3 0.02 -0.11 0.03 -0.04 1.99 1.89 1s4jA3 GLU 2 HG2 0.03 -0.04 -0.09 -0.04 2.34 2.20 1s4jA3 GLU 2 HG3 0.01 0.07 -0.07 -0.04 2.34 2.31 1s4jA3 SER 3 H 0.02 0.32 -0.10 -0.55 8.46 8.15 1s4jA3 SER 3 HA 0.01 -0.11 -0.10 -0.75 4.49 3.54 1s4jA3 SER 3 HB2 0.01 0.07 -0.01 -0.04 3.95 3.97 1s4jA3 SER 3 HB3 0.02 -0.08 -0.24 -0.04 3.93 3.58 1s4jA3 ASP 4 H 0.02 -0.02 -1.00 -0.55 8.40 6.84 1s4jA3 ASP 4 HA 0.01 0.20 0.47 -0.75 4.63 4.55 1s4jA3 ASP 4 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 1s4jA3 ASP 4 HB3 0.01 0.12 0.03 -0.04 2.70 2.82 1s4jA3 ASP 5 H 0.02 -0.18 -0.75 -0.55 8.40 6.94 1s4jA3 ASP 5 HA 0.02 0.28 0.82 -0.75 4.63 4.99 1s4jA3 ASP 5 HB2 0.06 -0.34 0.17 -0.04 2.71 2.56 1s4jA3 ASP 5 HB3 0.05 0.17 0.01 -0.04 2.70 2.90 1s4jA3 ASP 6 H 0.02 -0.18 0.10 -0.55 8.40 7.80 1s4jA3 ASP 6 HA -0.00 0.26 0.68 -0.75 4.63 4.82 1s4jA3 ASP 6 HB2 0.02 0.27 -0.16 -0.04 2.71 2.80 1s4jA3 ASP 6 HB3 0.01 -0.28 -0.10 -0.04 2.70 2.29 1s4jA3 MET 7 H -0.03 -0.04 0.23 -0.55 8.47 8.08 1s4jA3 MET 7 HA -0.01 0.38 0.83 -0.75 4.52 4.96 1s4jA3 MET 7 HB2 -0.44 -0.12 0.04 -0.04 2.15 1.60 1s4jA3 MET 7 HB3 -0.02 0.00 0.17 -0.04 2.03 2.14 1s4jA3 MET 7 HG2 -0.17 -0.06 -0.40 -0.04 2.63 1.96 1s4jA3 MET 7 HG3 -0.44 0.03 -0.06 -0.04 2.56 2.06 1s4jA3 MET 7 HE3 -0.06 0.00 -0.03 -0.04 2.10 1.97 1s4jA3 GLY 8 H 0.16 0.32 0.13 -0.55 8.43 8.50 1s4jA3 GLY 8 HA2 0.03 -0.32 0.68 -0.51 4.01 3.90 1s4jA3 GLY 8 HA3 0.04 0.47 0.42 -0.51 4.01 4.43 1s4jA3 PHE 9 H 0.14 -0.09 -0.88 -0.55 8.34 6.96 1s4jA3 PHE 9 HA -0.30 0.25 0.67 -0.75 4.62 4.48 1s4jA3 PHE 9 HB2 -1.32 -0.22 0.09 -0.04 3.15 1.66 1s4jA3 PHE 9 HB3 -1.85 0.14 0.01 -0.04 3.06 1.31 1s4jA3 PHE 9 HD2 -0.39 -0.13 -0.10 -0.04 7.28 6.62 1s4jA3 PHE 9 HE2 -0.06 0.03 -0.02 -0.04 7.38 7.29 1s4jA3 PHE 9 HZ -0.05 0.05 -0.02 -0.04 7.32 7.25 1s4jA3 GLY 10 H -0.20 -0.07 -0.03 -0.55 8.43 7.58 1s4jA3 GLY 10 HA2 0.12 0.04 0.33 -0.51 4.01 3.99 1s4jA3 GLY 10 HA3 0.24 0.19 0.45 -0.51 4.01 4.38 1s4jA3 LEU 11 H 0.15 0.08 0.12 -0.55 8.37 8.17 1s4jA3 LEU 11 HA 0.12 0.02 0.33 -0.75 4.35 4.06 1s4jA3 LEU 11 HB2 0.11 0.18 -0.00 -0.04 1.64 1.88 1s4jA3 LEU 11 HB3 0.06 0.05 0.18 -0.04 1.64 1.89 1s4jA3 LEU 11 HD13 0.08 -0.06 -0.23 -0.04 0.93 0.68 1s4jA3 LEU 11 HD23 0.04 0.02 -0.01 -0.04 0.89 0.89 1s4jA3 LEU 11 HG 0.07 -0.02 0.00 -0.04 1.64 1.65 1s4jA3 PHE 12 H 0.35 -0.20 -0.07 -0.55 8.34 7.86 1s4jA3 PHE 12 HA -0.02 0.26 0.58 -0.75 4.62 4.68 1s4jA3 PHE 12 HB2 -0.12 -0.17 0.02 -0.04 3.15 2.84 1s4jA3 PHE 12 HB3 -0.14 -0.01 0.06 -0.04 3.06 2.93 1s4jA3 PHE 12 HD2 -0.06 -0.06 -0.41 -0.04 7.28 6.71 1s4jA3 PHE 12 HE2 0.18 0.11 -0.06 -0.04 7.38 7.56 1s4jA3 PHE 12 HZ 0.17 0.07 -0.06 -0.04 7.32 7.45 1s4jA3 ASP 13 H 0.04 0.13 0.03 -0.55 8.40 8.06 1s4jA3 ASP 13 HA 0.02 0.28 0.64 -0.75 4.63 4.81 1s4jA3 ASP 13 HB2 -0.02 0.06 -0.06 -0.04 2.71 2.65 1s4jA3 ASP 13 HB3 -0.02 0.00 0.07 -0.04 2.70 2.71