============================================================================= 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 1.556 -1.799 5.652 -99.200 -91.000 PHE 12 1.000 4.881 0.921 3.090 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4jA17 GLU 1 HA -0.01 0.01 0.19 -0.75 4.29 3.74 1s4jA17 GLU 1 HB2 -0.03 0.00 0.11 -0.04 2.09 2.13 1s4jA17 GLU 1 HB3 -0.02 0.04 0.10 -0.04 1.99 2.07 1s4jA17 GLU 1 HG2 -0.01 -0.00 -0.12 -0.04 2.34 2.17 1s4jA17 GLU 1 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1s4jA17 GLU 2 H 0.01 0.02 0.12 -0.55 8.60 8.20 1s4jA17 GLU 2 HA 0.01 0.24 0.76 -0.75 4.29 4.55 1s4jA17 GLU 2 HB2 0.03 -0.09 0.13 -0.04 2.09 2.11 1s4jA17 GLU 2 HB3 0.03 -0.13 0.01 -0.04 1.99 1.87 1s4jA17 GLU 2 HG2 0.03 -0.03 -0.07 -0.04 2.34 2.24 1s4jA17 GLU 2 HG3 0.02 0.06 -0.06 -0.04 2.34 2.31 1s4jA17 SER 3 H 0.02 0.36 -0.11 -0.55 8.46 8.18 1s4jA17 SER 3 HA 0.01 -0.11 -0.08 -0.75 4.49 3.55 1s4jA17 SER 3 HB2 0.00 0.07 -0.01 -0.04 3.95 3.97 1s4jA17 SER 3 HB3 0.01 -0.07 -0.24 -0.04 3.93 3.59 1s4jA17 ASP 4 H 0.02 -0.01 -0.97 -0.55 8.40 6.89 1s4jA17 ASP 4 HA 0.01 0.20 0.44 -0.75 4.63 4.53 1s4jA17 ASP 4 HB2 0.02 0.02 0.11 -0.04 2.71 2.81 1s4jA17 ASP 4 HB3 0.01 0.13 0.02 -0.04 2.70 2.83 1s4jA17 ASP 5 H 0.02 -0.17 -0.77 -0.55 8.40 6.93 1s4jA17 ASP 5 HA 0.02 0.30 0.81 -0.75 4.63 5.01 1s4jA17 ASP 5 HB2 0.06 -0.28 0.15 -0.04 2.71 2.59 1s4jA17 ASP 5 HB3 0.05 -0.04 0.02 -0.04 2.70 2.69 1s4jA17 ASP 6 H 0.01 -0.13 0.06 -0.55 8.40 7.80 1s4jA17 ASP 6 HA -0.02 0.31 0.70 -0.75 4.63 4.87 1s4jA17 ASP 6 HB2 -0.06 0.11 -0.07 -0.04 2.71 2.66 1s4jA17 ASP 6 HB3 -0.01 0.12 -0.19 -0.04 2.70 2.58 1s4jA17 MET 7 H -0.07 -0.07 0.20 -0.55 8.47 7.99 1s4jA17 MET 7 HA -0.02 0.37 0.81 -0.75 4.52 4.93 1s4jA17 MET 7 HB2 -0.48 -0.08 0.05 -0.04 2.15 1.60 1s4jA17 MET 7 HB3 0.04 -0.03 0.18 -0.04 2.03 2.19 1s4jA17 MET 7 HG2 -0.17 -0.01 -0.48 -0.04 2.63 1.93 1s4jA17 MET 7 HG3 -0.42 0.05 -0.06 -0.04 2.56 2.09 1s4jA17 MET 7 HE3 -0.02 0.05 0.14 -0.04 2.10 2.23 1s4jA17 GLY 8 H 0.16 0.31 0.13 -0.55 8.43 8.48 1s4jA17 GLY 8 HA2 0.04 -0.36 0.65 -0.51 4.01 3.83 1s4jA17 GLY 8 HA3 0.04 0.43 0.44 -0.51 4.01 4.41 1s4jA17 PHE 9 H 0.17 -0.08 -0.96 -0.55 8.34 6.92 1s4jA17 PHE 9 HA -0.29 0.25 0.64 -0.75 4.62 4.47 1s4jA17 PHE 9 HB2 -1.00 -0.22 0.10 -0.04 3.15 1.99 1s4jA17 PHE 9 HB3 -2.07 0.14 0.04 -0.04 3.06 1.13 1s4jA17 PHE 9 HD2 -0.57 -0.13 -0.11 -0.04 7.28 6.43 1s4jA17 PHE 9 HE2 -0.08 0.03 -0.02 -0.04 7.38 7.27 1s4jA17 PHE 9 HZ -0.07 0.04 -0.02 -0.04 7.32 7.24 1s4jA17 GLY 10 H -0.11 -0.03 -0.03 -0.55 8.43 7.71 1s4jA17 GLY 10 HA2 0.15 0.04 0.36 -0.51 4.01 4.05 1s4jA17 GLY 10 HA3 0.28 0.20 0.41 -0.51 4.01 4.39 1s4jA17 LEU 11 H 0.17 0.08 0.10 -0.55 8.37 8.17 1s4jA17 LEU 11 HA 0.12 -0.04 0.33 -0.75 4.35 4.01 1s4jA17 LEU 11 HB2 0.10 0.23 -0.05 -0.04 1.64 1.87 1s4jA17 LEU 11 HB3 0.06 0.04 0.20 -0.04 1.64 1.89 1s4jA17 LEU 11 HD13 0.08 -0.00 -0.13 -0.04 0.93 0.84 1s4jA17 LEU 11 HD23 0.04 0.03 -0.02 -0.04 0.89 0.89 1s4jA17 LEU 11 HG 0.06 0.00 0.01 -0.04 1.64 1.67 1s4jA17 PHE 12 H 0.37 -0.09 -0.09 -0.55 8.34 7.98 1s4jA17 PHE 12 HA -0.01 0.29 0.57 -0.75 4.62 4.71 1s4jA17 PHE 12 HB2 -0.12 -0.18 0.03 -0.04 3.15 2.84 1s4jA17 PHE 12 HB3 -0.10 0.11 0.12 -0.04 3.06 3.15 1s4jA17 PHE 12 HD2 0.01 -0.09 -0.41 -0.04 7.28 6.75 1s4jA17 PHE 12 HE2 0.20 0.10 -0.06 -0.04 7.38 7.58 1s4jA17 PHE 12 HZ 0.15 0.06 -0.06 -0.04 7.32 7.44 1s4jA17 ASP 13 H 0.10 -0.08 -0.58 -0.55 8.40 7.29 1s4jA17 ASP 13 HA 0.02 0.22 0.45 -0.75 4.63 4.57 1s4jA17 ASP 13 HB2 0.02 -0.15 -0.47 -0.04 2.71 2.07 1s4jA17 ASP 13 HB3 0.03 -0.01 -0.09 -0.04 2.70 2.59