============================================================================= 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 3 1.000 3.703 -0.594 1.996 -99.200 -91.000 PHE 6 1.000 -0.953 -12.295 -4.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g1tG1 GLU 105 HA 0.05 -0.11 0.21 -0.75 4.29 3.68 2g1tG1 GLU 105 HB2 0.04 0.02 -0.02 -0.04 2.09 2.09 2g1tG1 GLU 105 HB3 0.07 0.00 -0.03 -0.04 1.99 1.99 2g1tG1 GLU 105 HG2 0.05 -0.04 0.06 -0.04 2.34 2.36 2g1tG1 GLU 105 HG3 0.03 -0.00 0.04 -0.04 2.34 2.37 2g1tG1 ILE 106 H 0.10 -0.00 0.13 -0.55 8.25 7.92 2g1tG1 ILE 106 HA -0.07 0.21 0.76 -0.75 4.18 4.32 2g1tG1 ILE 106 HB 0.08 -0.06 0.12 -0.04 1.89 1.99 2g1tG1 ILE 106 HG12 -0.04 0.05 -0.03 -0.04 1.49 1.43 2g1tG1 ILE 106 HG13 0.02 -0.03 -0.08 -0.04 1.21 1.08 2g1tG1 ILE 106 HG23 -0.41 -0.00 -0.08 -0.04 0.93 0.40 2g1tG1 ILE 106 HD13 0.03 -0.01 0.00 -0.04 0.88 0.86 2g1tG1 PHE 107 H 0.28 -0.02 0.11 -0.55 8.34 8.15 2g1tG1 PHE 107 HA 0.01 0.21 0.89 -0.75 4.62 4.98 2g1tG1 PHE 107 HB2 0.01 -0.04 0.09 -0.04 3.15 3.17 2g1tG1 PHE 107 HB3 0.01 0.04 -0.03 -0.04 3.06 3.04 2g1tG1 PHE 107 HD2 0.01 -0.03 0.03 -0.04 7.28 7.25 2g1tG1 PHE 107 HE2 0.00 0.00 -0.01 -0.04 7.38 7.33 2g1tG1 PHE 107 HZ 0.00 0.00 -0.02 -0.04 7.32 7.27 2g1tG1 GLY 108 H 0.11 0.35 0.24 -0.55 8.43 8.58 2g1tG1 GLY 108 HA2 0.09 0.08 0.59 -0.51 4.01 4.27 2g1tG1 GLY 108 HA3 0.07 0.09 0.24 -0.51 4.01 3.90 2g1tG1 GLU 109 H 0.08 0.15 0.15 -0.55 8.60 8.44 2g1tG1 GLU 109 HA 0.11 0.15 0.83 -0.75 4.29 4.63 2g1tG1 GLU 109 HB2 0.05 -0.00 0.05 -0.04 2.09 2.15 2g1tG1 GLU 109 HB3 0.05 0.02 0.04 -0.04 1.99 2.06 2g1tG1 GLU 109 HG2 0.06 0.04 -0.10 -0.04 2.34 2.31 2g1tG1 GLU 109 HG3 0.06 -0.04 -0.03 -0.04 2.34 2.29 2g1tG1 PHE 110 H 0.14 0.21 0.16 -0.55 8.34 8.31 2g1tG1 PHE 110 HA 0.01 0.16 0.84 -0.75 4.62 4.87 2g1tG1 PHE 110 HB2 0.01 0.07 -0.23 -0.04 3.15 2.96 2g1tG1 PHE 110 HB3 0.01 -0.02 0.02 -0.04 3.06 3.02 2g1tG1 PHE 110 HD2 0.00 -0.00 -0.05 -0.04 7.28 7.19 2g1tG1 PHE 110 HE2 0.00 -0.03 -0.03 -0.04 7.38 7.28 2g1tG1 PHE 110 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.22 2g1tG1 GLU 111 H -0.76 0.35 0.03 -0.55 8.60 7.68 2g1tG1 GLU 111 HA -0.43 0.19 0.46 -0.75 4.29 3.75