============================================================================= 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 -15.834 5.817 35.253 -99.200 -91.000 PHE 5 1.000 -14.506 5.857 30.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nanM1 ILE 1 HA 0.03 -0.09 0.19 -0.75 4.18 3.56 1nanM1 ILE 1 HB 0.03 0.01 0.04 -0.04 1.89 1.92 1nanM1 ILE 1 HG12 0.02 -0.04 0.01 -0.04 1.49 1.44 1nanM1 ILE 1 HG13 0.03 0.04 -0.19 -0.04 1.21 1.06 1nanM1 ILE 1 HG23 0.02 -0.01 0.03 -0.04 0.93 0.93 1nanM1 ILE 1 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.82 1nanM1 ASN 2 H 0.06 0.04 0.08 -0.55 8.53 8.17 1nanM1 ASN 2 HA 0.11 0.11 0.58 -0.75 4.76 4.80 1nanM1 ASN 2 HB2 0.10 -0.04 0.08 -0.04 2.88 2.98 1nanM1 ASN 2 HB3 0.13 0.04 0.01 -0.04 2.79 2.93 1nanM1 ASN 2 HD21 0.37 -0.04 0.04 -0.04 7.03 7.36 1nanM1 ASN 2 HD22 0.19 -0.02 0.03 -0.04 7.74 7.90 1nanM1 PHE 3 H 0.18 0.07 0.15 -0.55 8.34 8.19 1nanM1 PHE 3 HA -0.14 0.08 0.55 -0.75 4.62 4.36 1nanM1 PHE 3 HB2 -0.24 0.03 0.10 -0.04 3.15 2.99 1nanM1 PHE 3 HB3 -0.80 -0.04 0.03 -0.04 3.06 2.21 1nanM1 PHE 3 HD2 -0.80 -0.02 -0.05 -0.04 7.28 6.37 1nanM1 PHE 3 HE2 -0.17 -0.04 -0.00 -0.04 7.38 7.12 1nanM1 PHE 3 HZ -0.11 -0.03 0.01 -0.04 7.32 7.14 1nanM1 ASP 4 H -0.60 0.14 0.11 -0.55 8.40 7.51 1nanM1 ASP 4 HA -0.20 0.11 0.70 -0.75 4.63 4.48 1nanM1 ASP 4 HB2 -0.49 -0.04 0.19 -0.04 2.71 2.33 1nanM1 ASP 4 HB3 -0.27 0.04 -0.02 -0.04 2.70 2.41 1nanM1 PHE 5 H 0.11 0.16 0.08 -0.55 8.34 8.14 1nanM1 PHE 5 HA -0.25 0.05 0.45 -0.75 4.62 4.12 1nanM1 PHE 5 HB2 -0.03 -0.03 0.09 -0.04 3.15 3.13 1nanM1 PHE 5 HB3 0.01 0.16 0.03 -0.04 3.06 3.22 1nanM1 PHE 5 HD2 0.07 0.04 0.01 -0.04 7.28 7.37 1nanM1 PHE 5 HE2 0.12 -0.01 0.01 -0.04 7.38 7.46 1nanM1 PHE 5 HZ 0.13 -0.02 0.00 -0.04 7.32 7.39 1nanM1 ASN 6 H 0.04 0.09 0.15 -0.55 8.53 8.27 1nanM1 ASN 6 HA 0.02 0.16 0.76 -0.75 4.76 4.95 1nanM1 ASN 6 HB2 0.05 -0.01 0.10 -0.04 2.88 2.98 1nanM1 ASN 6 HB3 0.03 -0.01 0.17 -0.04 2.79 2.94 1nanM1 ASN 6 HD21 -0.02 -0.01 0.00 -0.04 7.03 6.97 1nanM1 ASN 6 HD22 0.02 0.00 0.03 -0.04 7.74 7.74 1nanM1 THR 7 H 0.03 0.11 0.13 -0.55 8.28 8.00 1nanM1 THR 7 HA 0.05 0.11 0.65 -0.75 4.39 4.44 1nanM1 THR 7 HB 0.02 0.03 0.05 -0.04 4.32 4.39 1nanM1 THR 7 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 1nanM1 ILE 8 H 0.03 0.08 0.06 -0.55 8.25 7.88 1nanM1 ILE 8 HA 0.04 0.16 0.38 -0.75 4.18 4.01 1nanM1 ILE 8 HB 0.02 0.03 0.07 -0.04 1.89 1.97 1nanM1 ILE 8 HG12 0.01 0.02 0.06 -0.04 1.49 1.55 1nanM1 ILE 8 HG13 0.02 -0.05 0.07 -0.04 1.21 1.21 1nanM1 ILE 8 HG23 0.04 0.02 0.02 -0.04 0.93 0.96 1nanM1 ILE 8 HD13 0.01 0.01 0.02 -0.04 0.88 0.88