============================================================================= 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 4 1.000 -23.781 0.133 -69.030 -99.200 -91.000 PHE 7 1.000 -19.444 11.105 -76.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g1tH1 GLU 104 HA 0.01 -0.09 0.18 -0.75 4.29 3.64 2g1tH1 GLU 104 HB2 0.01 -0.01 0.03 -0.04 2.09 2.08 2g1tH1 GLU 104 HB3 0.00 -0.03 0.04 -0.04 1.99 1.96 2g1tH1 GLU 104 HG2 -0.00 -0.05 -0.03 -0.04 2.34 2.22 2g1tH1 GLU 104 HG3 -0.00 0.09 -0.30 -0.04 2.34 2.08 2g1tH1 GLU 105 H 0.02 0.05 0.08 -0.55 8.60 8.21 2g1tH1 GLU 105 HA 0.05 0.02 0.53 -0.75 4.29 4.14 2g1tH1 GLU 105 HB2 0.04 0.01 0.10 -0.04 2.09 2.20 2g1tH1 GLU 105 HB3 0.07 0.02 0.05 -0.04 1.99 2.09 2g1tH1 GLU 105 HG2 0.04 0.01 0.03 -0.04 2.34 2.38 2g1tH1 GLU 105 HG3 0.03 -0.03 0.06 -0.04 2.34 2.37 2g1tH1 ILE 106 H 0.10 0.05 0.21 -0.55 8.25 8.06 2g1tH1 ILE 106 HA -0.06 0.18 0.63 -0.75 4.18 4.18 2g1tH1 ILE 106 HB 0.09 -0.07 0.15 -0.04 1.89 2.01 2g1tH1 ILE 106 HG12 -0.04 0.03 -0.00 -0.04 1.49 1.44 2g1tH1 ILE 106 HG13 0.02 0.10 0.05 -0.04 1.21 1.34 2g1tH1 ILE 106 HG23 -0.43 -0.01 -0.09 -0.04 0.93 0.35 2g1tH1 ILE 106 HD13 0.03 -0.01 0.02 -0.04 0.88 0.88 2g1tH1 PHE 107 H 0.31 -0.01 0.07 -0.55 8.34 8.17 2g1tH1 PHE 107 HA 0.01 0.21 0.84 -0.75 4.62 4.92 2g1tH1 PHE 107 HB2 0.01 -0.04 0.09 -0.04 3.15 3.16 2g1tH1 PHE 107 HB3 0.01 0.04 -0.03 -0.04 3.06 3.04 2g1tH1 PHE 107 HD2 0.01 -0.03 0.03 -0.04 7.28 7.25 2g1tH1 PHE 107 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 2g1tH1 PHE 107 HZ 0.00 0.01 -0.01 -0.04 7.32 7.27 2g1tH1 GLY 108 H 0.11 0.30 0.22 -0.55 8.43 8.51 2g1tH1 GLY 108 HA2 0.09 0.10 0.67 -0.51 4.01 4.37 2g1tH1 GLY 108 HA3 0.07 0.08 0.24 -0.51 4.01 3.89 2g1tH1 GLU 109 H 0.08 0.13 0.14 -0.55 8.60 8.40 2g1tH1 GLU 109 HA 0.10 0.13 0.71 -0.75 4.29 4.48 2g1tH1 GLU 109 HB2 0.05 -0.01 0.11 -0.04 2.09 2.19 2g1tH1 GLU 109 HB3 0.04 0.01 -0.03 -0.04 1.99 1.97 2g1tH1 GLU 109 HG2 0.06 -0.04 -0.09 -0.04 2.34 2.23 2g1tH1 GLU 109 HG3 0.03 0.01 -0.00 -0.04 2.34 2.34 2g1tH1 PHE 110 H 0.15 0.28 0.16 -0.55 8.34 8.38 2g1tH1 PHE 110 HA 0.01 0.10 0.73 -0.75 4.62 4.71 2g1tH1 PHE 110 HB2 0.01 0.07 -0.17 -0.04 3.15 3.01 2g1tH1 PHE 110 HB3 0.01 0.02 0.06 -0.04 3.06 3.11 2g1tH1 PHE 110 HD2 0.00 0.06 -0.07 -0.04 7.28 7.23 2g1tH1 PHE 110 HE2 0.00 0.03 -0.03 -0.04 7.38 7.34 2g1tH1 PHE 110 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 2g1tH1 GLU 111 H -0.66 0.14 0.01 -0.55 8.60 7.55 2g1tH1 GLU 111 HA -0.15 0.22 0.58 -0.75 4.29 4.19 2g1tH1 GLU 111 HB2 -0.17 -0.00 -0.01 -0.04 2.09 1.87 2g1tH1 GLU 111 HB3 -0.29 0.02 0.08 -0.04 1.99 1.76 2g1tH1 GLU 111 HG2 -0.12 0.01 0.05 -0.04 2.34 2.24 2g1tH1 GLU 111 HG3 -0.09 0.02 0.03 -0.04 2.34 2.26