============================================================================= 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 2.095 -1.809 4.693 -99.200 -91.000 PHE 12 1.000 5.532 1.729 2.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4jA10 GLU 1 HA 0.00 0.02 0.15 -0.75 4.29 3.71 1s4jA10 GLU 1 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.10 1s4jA10 GLU 1 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.95 1s4jA10 GLU 1 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.29 1s4jA10 GLU 1 HG3 -0.00 0.00 0.05 -0.04 2.34 2.35 1s4jA10 GLU 2 H 0.02 0.08 0.04 -0.55 8.60 8.20 1s4jA10 GLU 2 HA 0.01 0.24 0.88 -0.75 4.29 4.67 1s4jA10 GLU 2 HB2 0.04 -0.05 0.28 -0.04 2.09 2.32 1s4jA10 GLU 2 HB3 0.03 -0.11 0.09 -0.04 1.99 1.96 1s4jA10 GLU 2 HG2 0.02 0.08 -0.00 -0.04 2.34 2.40 1s4jA10 GLU 2 HG3 0.01 0.03 -0.04 -0.04 2.34 2.31 1s4jA10 SER 3 H 0.04 0.38 -0.07 -0.55 8.46 8.27 1s4jA10 SER 3 HA 0.01 -0.11 -0.00 -0.75 4.49 3.63 1s4jA10 SER 3 HB2 0.00 0.06 0.03 -0.04 3.95 4.00 1s4jA10 SER 3 HB3 0.01 -0.06 -0.16 -0.04 3.93 3.68 1s4jA10 ASP 4 H 0.02 0.03 -0.82 -0.55 8.40 7.09 1s4jA10 ASP 4 HA 0.01 0.17 0.40 -0.75 4.63 4.46 1s4jA10 ASP 4 HB2 0.02 0.01 0.10 -0.04 2.71 2.80 1s4jA10 ASP 4 HB3 0.02 0.11 0.03 -0.04 2.70 2.81 1s4jA10 ASP 5 H 0.02 -0.16 -0.75 -0.55 8.40 6.97 1s4jA10 ASP 5 HA 0.02 0.29 0.81 -0.75 4.63 5.01 1s4jA10 ASP 5 HB2 0.06 -0.20 0.07 -0.04 2.71 2.60 1s4jA10 ASP 5 HB3 0.06 0.04 0.02 -0.04 2.70 2.78 1s4jA10 ASP 6 H 0.00 -0.09 0.06 -0.55 8.40 7.82 1s4jA10 ASP 6 HA -0.03 0.27 0.65 -0.75 4.63 4.77 1s4jA10 ASP 6 HB2 -0.11 0.07 -0.01 -0.04 2.71 2.62 1s4jA10 ASP 6 HB3 -0.05 0.11 -0.11 -0.04 2.70 2.62 1s4jA10 MET 7 H -0.08 -0.05 0.17 -0.55 8.47 7.97 1s4jA10 MET 7 HA -0.01 0.35 0.79 -0.75 4.52 4.89 1s4jA10 MET 7 HB2 -0.36 -0.05 0.06 -0.04 2.15 1.76 1s4jA10 MET 7 HB3 0.08 -0.07 0.23 -0.04 2.03 2.24 1s4jA10 MET 7 HG2 -0.23 -0.08 -0.40 -0.04 2.63 1.88 1s4jA10 MET 7 HG3 -0.26 0.05 -0.04 -0.04 2.56 2.27 1s4jA10 MET 7 HE3 0.01 -0.01 0.05 -0.04 2.10 2.11 1s4jA10 GLY 8 H 0.20 0.28 0.16 -0.55 8.43 8.52 1s4jA10 GLY 8 HA2 0.05 -0.14 0.64 -0.51 4.01 4.06 1s4jA10 GLY 8 HA3 0.05 0.18 0.45 -0.51 4.01 4.19 1s4jA10 PHE 9 H 0.31 -0.13 -1.12 -0.55 8.34 6.85 1s4jA10 PHE 9 HA -0.34 0.25 0.59 -0.75 4.62 4.37 1s4jA10 PHE 9 HB2 -0.29 -0.15 -0.01 -0.04 3.15 2.66 1s4jA10 PHE 9 HB3 -1.35 -0.06 0.11 -0.04 3.06 1.72 1s4jA10 PHE 9 HD2 -0.71 -0.13 -0.11 -0.04 7.28 6.29 1s4jA10 PHE 9 HE2 -0.11 0.04 -0.03 -0.04 7.38 7.24 1s4jA10 PHE 9 HZ -0.08 0.05 -0.03 -0.04 7.32 7.22 1s4jA10 GLY 10 H -0.08 0.17 -0.01 -0.55 8.43 7.96 1s4jA10 GLY 10 HA2 0.17 0.16 0.78 -0.51 4.01 4.61 1s4jA10 GLY 10 HA3 0.27 0.12 0.30 -0.51 4.01 4.19 1s4jA10 LEU 11 H 0.19 0.10 -0.01 -0.55 8.37 8.10 1s4jA10 LEU 11 HA 0.12 0.07 0.28 -0.75 4.35 4.07 1s4jA10 LEU 11 HB2 0.08 0.18 -0.06 -0.04 1.64 1.80 1s4jA10 LEU 11 HB3 0.05 0.05 0.19 -0.04 1.64 1.89 1s4jA10 LEU 11 HD13 0.08 -0.08 -0.18 -0.04 0.93 0.71 1s4jA10 LEU 11 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 1s4jA10 LEU 11 HG 0.06 0.05 0.01 -0.04 1.64 1.71 1s4jA10 PHE 12 H 0.43 -0.09 -0.17 -0.55 8.34 7.97 1s4jA10 PHE 12 HA 0.04 0.24 0.58 -0.75 4.62 4.73 1s4jA10 PHE 12 HB2 0.03 -0.13 -0.03 -0.04 3.15 2.98 1s4jA10 PHE 12 HB3 0.05 0.07 0.04 -0.04 3.06 3.18 1s4jA10 PHE 12 HD2 0.18 -0.07 -0.36 -0.04 7.28 6.98 1s4jA10 PHE 12 HE2 0.09 0.08 0.03 -0.04 7.38 7.54 1s4jA10 PHE 12 HZ 0.02 0.05 -0.00 -0.04 7.32 7.35 1s4jA10 ASP 13 H 0.12 -0.02 -0.30 -0.55 8.40 7.64 1s4jA10 ASP 13 HA 0.03 0.29 0.62 -0.75 4.63 4.82 1s4jA10 ASP 13 HB2 -0.03 -0.04 -0.19 -0.04 2.71 2.42 1s4jA10 ASP 13 HB3 -0.00 -0.01 -0.10 -0.04 2.70 2.55