============================================================================= 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 17.550 37.862 51.143 -99.200 -91.000 PHE 5 1.000 17.167 34.954 46.875 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fo0P1 ILE 1 HA 0.03 -0.13 0.22 -0.75 4.18 3.55 1fo0P1 ILE 1 HB 0.02 0.00 0.01 -0.04 1.89 1.88 1fo0P1 ILE 1 HG12 0.02 -0.05 0.06 -0.04 1.49 1.48 1fo0P1 ILE 1 HG13 0.02 0.11 -0.08 -0.04 1.21 1.22 1fo0P1 ILE 1 HG23 0.01 -0.02 0.04 -0.04 0.93 0.93 1fo0P1 ILE 1 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 1fo0P1 ASN 2 H 0.05 0.02 0.08 -0.55 8.53 8.13 1fo0P1 ASN 2 HA 0.09 0.06 0.40 -0.75 4.76 4.56 1fo0P1 ASN 2 HB2 0.09 -0.03 0.14 -0.04 2.88 3.04 1fo0P1 ASN 2 HB3 0.11 0.05 0.04 -0.04 2.79 2.94 1fo0P1 ASN 2 HD21 0.30 -0.02 0.05 -0.04 7.03 7.33 1fo0P1 ASN 2 HD22 0.16 -0.01 0.05 -0.04 7.74 7.91 1fo0P1 PHE 3 H 0.13 0.07 0.16 -0.55 8.34 8.14 1fo0P1 PHE 3 HA -0.15 0.18 0.76 -0.75 4.62 4.65 1fo0P1 PHE 3 HB2 -0.22 0.06 0.02 -0.04 3.15 2.97 1fo0P1 PHE 3 HB3 -0.63 -0.04 0.07 -0.04 3.06 2.41 1fo0P1 PHE 3 HD2 -0.99 -0.01 -0.10 -0.04 7.28 6.14 1fo0P1 PHE 3 HE2 -0.18 -0.05 -0.03 -0.04 7.38 7.08 1fo0P1 PHE 3 HZ -0.10 -0.03 0.00 -0.04 7.32 7.15 1fo0P1 ASP 4 H -0.92 0.19 0.08 -0.55 8.40 7.20 1fo0P1 ASP 4 HA -0.26 0.11 0.69 -0.75 4.63 4.42 1fo0P1 ASP 4 HB2 -0.54 -0.02 0.21 -0.04 2.71 2.31 1fo0P1 ASP 4 HB3 -0.30 0.03 0.03 -0.04 2.70 2.41 1fo0P1 PHE 5 H -0.03 0.22 0.09 -0.55 8.34 8.06 1fo0P1 PHE 5 HA -0.04 0.01 0.50 -0.75 4.62 4.33 1fo0P1 PHE 5 HB2 0.00 -0.02 0.14 -0.04 3.15 3.22 1fo0P1 PHE 5 HB3 0.05 0.15 -0.00 -0.04 3.06 3.22 1fo0P1 PHE 5 HD2 0.13 0.03 0.03 -0.04 7.28 7.43 1fo0P1 PHE 5 HE2 0.11 -0.01 0.02 -0.04 7.38 7.46 1fo0P1 PHE 5 HZ 0.11 -0.01 0.01 -0.04 7.32 7.39 1fo0P1 ASN 6 H 0.12 0.07 0.16 -0.55 8.53 8.33 1fo0P1 ASN 6 HA 0.02 0.12 0.60 -0.75 4.76 4.75 1fo0P1 ASN 6 HB2 0.07 -0.01 0.15 -0.04 2.88 3.05 1fo0P1 ASN 6 HB3 0.05 0.02 0.19 -0.04 2.79 3.01 1fo0P1 ASN 6 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 1fo0P1 ASN 6 HD22 0.02 0.00 0.05 -0.04 7.74 7.77 1fo0P1 THR 7 H 0.04 0.13 0.15 -0.55 8.28 8.05 1fo0P1 THR 7 HA 0.05 0.28 0.97 -0.75 4.39 4.95 1fo0P1 THR 7 HB 0.02 -0.08 0.07 -0.04 4.32 4.29 1fo0P1 THR 7 HG23 0.02 0.02 -0.11 -0.04 1.22 1.11 1fo0P1 ILE 8 H 0.03 0.15 0.05 -0.55 8.25 7.93 1fo0P1 ILE 8 HA 0.04 0.23 0.56 -0.75 4.18 4.25 1fo0P1 ILE 8 HB 0.02 0.03 0.06 -0.04 1.89 1.96 1fo0P1 ILE 8 HG12 0.01 -0.03 0.11 -0.04 1.49 1.54 1fo0P1 ILE 8 HG13 0.01 0.02 0.06 -0.04 1.21 1.26 1fo0P1 ILE 8 HG23 0.03 0.01 -0.05 -0.04 0.93 0.88 1fo0P1 ILE 8 HD13 0.01 0.01 0.02 -0.04 0.88 0.88