============================================================================= 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 1.980 -1.889 4.681 -99.200 -91.000 PHE 12 1.000 5.185 1.677 2.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4jA12 GLU 1 HA -0.01 -0.09 0.25 -0.75 4.29 3.69 1s4jA12 GLU 1 HB2 0.00 0.05 -0.06 -0.04 2.09 2.05 1s4jA12 GLU 1 HB3 0.01 -0.15 -0.04 -0.04 1.99 1.78 1s4jA12 GLU 1 HG2 0.00 -0.06 0.06 -0.04 2.34 2.30 1s4jA12 GLU 1 HG3 -0.01 0.04 0.04 -0.04 2.34 2.38 1s4jA12 GLU 2 H 0.02 -0.12 0.03 -0.55 8.60 7.98 1s4jA12 GLU 2 HA 0.01 0.27 0.90 -0.75 4.29 4.72 1s4jA12 GLU 2 HB2 0.03 0.04 0.23 -0.04 2.09 2.35 1s4jA12 GLU 2 HB3 0.03 -0.13 0.06 -0.04 1.99 1.91 1s4jA12 GLU 2 HG2 -0.01 -0.00 -0.34 -0.04 2.34 1.95 1s4jA12 GLU 2 HG3 0.01 0.24 -0.12 -0.04 2.34 2.43 1s4jA12 SER 3 H 0.03 0.70 -0.07 -0.55 8.46 8.58 1s4jA12 SER 3 HA 0.02 -0.13 0.25 -0.75 4.49 3.87 1s4jA12 SER 3 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 1s4jA12 SER 3 HB3 0.01 -0.11 -0.11 -0.04 3.93 3.68 1s4jA12 ASP 4 H 0.02 0.06 -1.08 -0.55 8.40 6.86 1s4jA12 ASP 4 HA 0.01 0.15 0.47 -0.75 4.63 4.51 1s4jA12 ASP 4 HB2 0.02 0.00 0.11 -0.04 2.71 2.80 1s4jA12 ASP 4 HB3 0.01 0.09 0.04 -0.04 2.70 2.81 1s4jA12 ASP 5 H 0.03 -0.14 -0.78 -0.55 8.40 6.95 1s4jA12 ASP 5 HA 0.03 0.24 0.70 -0.75 4.63 4.84 1s4jA12 ASP 5 HB2 0.07 -0.22 0.07 -0.04 2.71 2.58 1s4jA12 ASP 5 HB3 0.06 0.05 0.03 -0.04 2.70 2.81 1s4jA12 ASP 6 H 0.04 0.10 -0.07 -0.55 8.40 7.92 1s4jA12 ASP 6 HA -0.02 0.14 0.58 -0.75 4.63 4.58 1s4jA12 ASP 6 HB2 0.01 0.19 -0.14 -0.04 2.71 2.73 1s4jA12 ASP 6 HB3 0.04 -0.21 0.08 -0.04 2.70 2.56 1s4jA12 MET 7 H -0.02 0.23 0.09 -0.55 8.47 8.22 1s4jA12 MET 7 HA 0.01 0.14 0.38 -0.75 4.52 4.29 1s4jA12 MET 7 HB2 -0.33 0.17 0.06 -0.04 2.15 2.02 1s4jA12 MET 7 HB3 0.08 -0.10 0.23 -0.04 2.03 2.20 1s4jA12 MET 7 HG2 -0.18 -0.03 -0.21 -0.04 2.63 2.17 1s4jA12 MET 7 HG3 -0.31 0.06 -0.05 -0.04 2.56 2.22 1s4jA12 MET 7 HE3 -0.06 0.02 -0.00 -0.04 2.10 2.02 1s4jA12 GLY 8 H 0.19 0.25 0.18 -0.55 8.43 8.50 1s4jA12 GLY 8 HA2 0.04 -0.42 0.60 -0.51 4.01 3.73 1s4jA12 GLY 8 HA3 0.04 0.16 0.44 -0.51 4.01 4.13 1s4jA12 PHE 9 H 0.34 -0.00 -0.99 -0.55 8.34 7.13 1s4jA12 PHE 9 HA -0.36 0.17 0.52 -0.75 4.62 4.20 1s4jA12 PHE 9 HB2 -0.35 0.28 0.08 -0.04 3.15 3.12 1s4jA12 PHE 9 HB3 -1.62 -0.14 0.13 -0.04 3.06 1.39 1s4jA12 PHE 9 HD2 -0.76 -0.15 -0.03 -0.04 7.28 6.30 1s4jA12 PHE 9 HE2 -0.08 -0.00 -0.01 -0.04 7.38 7.25 1s4jA12 PHE 9 HZ -0.07 0.03 -0.02 -0.04 7.32 7.22 1s4jA12 GLY 10 H -0.29 0.15 0.02 -0.55 8.43 7.77 1s4jA12 GLY 10 HA2 0.14 0.18 0.87 -0.51 4.01 4.69 1s4jA12 GLY 10 HA3 0.23 0.08 0.31 -0.51 4.01 4.12 1s4jA12 LEU 11 H 0.17 0.11 -0.03 -0.55 8.37 8.07 1s4jA12 LEU 11 HA 0.12 0.03 0.25 -0.75 4.35 3.99 1s4jA12 LEU 11 HB2 0.10 0.17 -0.02 -0.04 1.64 1.85 1s4jA12 LEU 11 HB3 0.06 0.03 0.16 -0.04 1.64 1.85 1s4jA12 LEU 11 HD13 0.08 -0.06 -0.22 -0.04 0.93 0.70 1s4jA12 LEU 11 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 1s4jA12 LEU 11 HG 0.07 -0.01 -0.00 -0.04 1.64 1.65 1s4jA12 PHE 12 H 0.41 -0.03 -0.18 -0.55 8.34 7.99 1s4jA12 PHE 12 HA 0.02 0.19 0.56 -0.75 4.62 4.65 1s4jA12 PHE 12 HB2 -0.05 0.03 0.00 -0.04 3.15 3.09 1s4jA12 PHE 12 HB3 -0.02 -0.07 0.04 -0.04 3.06 2.97 1s4jA12 PHE 12 HD2 0.17 -0.05 -0.36 -0.04 7.28 7.00 1s4jA12 PHE 12 HE2 0.13 0.09 0.03 -0.04 7.38 7.59 1s4jA12 PHE 12 HZ 0.06 0.05 0.01 -0.04 7.32 7.39 1s4jA12 ASP 13 H 0.07 0.12 0.04 -0.55 8.40 8.09 1s4jA12 ASP 13 HA 0.01 0.25 0.59 -0.75 4.63 4.74 1s4jA12 ASP 13 HB2 -0.01 0.05 -0.02 -0.04 2.71 2.69 1s4jA12 ASP 13 HB3 -0.00 -0.00 0.08 -0.04 2.70 2.73