============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 2 1.000 5.138 -7.895 -22.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ce8Y1 MET 1 HA 0.03 -0.07 0.20 -0.75 4.52 3.93 2ce8Y1 MET 1 HB2 0.03 -0.00 0.03 -0.04 2.15 2.16 2ce8Y1 MET 1 HB3 0.08 -0.04 -0.13 -0.04 2.03 1.89 2ce8Y1 MET 1 HG2 0.05 -0.01 0.01 -0.04 2.63 2.64 2ce8Y1 MET 1 HG3 0.01 0.01 0.03 -0.04 2.56 2.57 2ce8Y1 MET 1 HE3 0.04 -0.01 -0.04 -0.04 2.10 2.05 2ce8Y1 PHE 2 H 0.52 0.18 0.03 -0.55 8.34 8.52 2ce8Y1 PHE 2 HA 0.00 0.10 0.84 -0.75 4.62 4.81 2ce8Y1 PHE 2 HB2 0.00 0.03 -0.02 -0.04 3.15 3.11 2ce8Y1 PHE 2 HB3 0.00 0.09 -0.21 -0.04 3.06 2.90 2ce8Y1 PHE 2 HD2 0.00 -0.02 0.09 -0.04 7.28 7.31 2ce8Y1 PHE 2 HE2 0.00 -0.00 0.01 -0.04 7.38 7.35 2ce8Y1 PHE 2 HZ 0.00 -0.00 0.00 -0.04 7.32 7.28 2ce8Y1 SER 3 H 0.06 0.15 0.13 -0.55 8.46 8.24 2ce8Y1 SER 3 HA -0.09 0.22 0.85 -0.75 4.49 4.71 2ce8Y1 SER 3 HB2 -0.00 0.11 0.10 -0.04 3.95 4.11 2ce8Y1 SER 3 HB3 0.00 0.01 0.12 -0.04 3.93 4.02 2ce8Y1 ILE 4 H -0.10 0.18 0.14 -0.55 8.25 7.92 2ce8Y1 ILE 4 HA -0.15 0.14 0.40 -0.75 4.18 3.81 2ce8Y1 ILE 4 HB -0.07 -0.03 0.15 -0.04 1.89 1.90 2ce8Y1 ILE 4 HG12 -0.13 -0.02 0.09 -0.04 1.49 1.39 2ce8Y1 ILE 4 HG13 -0.09 0.04 0.04 -0.04 1.21 1.17 2ce8Y1 ILE 4 HG23 -0.05 0.02 -0.11 -0.04 0.93 0.75 2ce8Y1 ILE 4 HD13 -0.18 0.02 -0.02 -0.04 0.88 0.66 2ce8Y1 ASP 5 H -0.04 0.08 -0.10 -0.55 8.40 7.79 2ce8Y1 ASP 5 HA -0.02 0.08 0.40 -0.75 4.63 4.34 2ce8Y1 ASP 5 HB2 -0.01 -0.03 0.07 -0.04 2.71 2.70 2ce8Y1 ASP 5 HB3 -0.01 0.06 0.01 -0.04 2.70 2.72 2ce8Y1 ASN 6 H -0.01 0.10 -0.41 -0.55 8.53 7.66 2ce8Y1 ASN 6 HA 0.01 0.11 0.60 -0.75 4.76 4.73 2ce8Y1 ASN 6 HB2 0.05 0.10 0.09 -0.04 2.88 3.08 2ce8Y1 ASN 6 HB3 0.05 0.07 0.01 -0.04 2.79 2.89 2ce8Y1 ASN 6 HD21 0.02 -0.00 -0.02 -0.04 7.03 6.99 2ce8Y1 ASN 6 HD22 0.02 0.06 -0.05 -0.04 7.74 7.73 2ce8Y1 ILE 7 H -0.02 0.31 -0.05 -0.55 8.25 7.94 2ce8Y1 ILE 7 HA 0.04 0.04 0.40 -0.75 4.18 3.91 2ce8Y1 ILE 7 HB -0.07 0.07 0.16 -0.04 1.89 2.00 2ce8Y1 ILE 7 HG12 0.11 0.01 -0.00 -0.04 1.49 1.57 2ce8Y1 ILE 7 HG13 -0.06 0.03 -0.05 -0.04 1.21 1.09 2ce8Y1 ILE 7 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.82 2ce8Y1 ILE 7 HD13 -0.50 -0.03 -0.08 -0.04 0.88 0.23 2ce8Y1 LEU 8 H -0.01 0.02 -0.78 -0.55 8.37 7.05 2ce8Y1 LEU 8 HA -0.01 0.09 0.35 -0.75 4.35 4.03 2ce8Y1 LEU 8 HB2 -0.02 0.19 0.00 -0.04 1.64 1.77 2ce8Y1 LEU 8 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.58 2ce8Y1 LEU 8 HG -0.01 0.01 -0.08 -0.04 1.64 1.51 2ce8Y1 LEU 8 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.79 2ce8Y1 LEU 8 HD23 -0.02 -0.03 -0.09 -0.04 0.89 0.71 2ce8Y1 ALA 9 H -0.00 0.41 0.06 -0.55 8.40 8.32 2ce8Y1 ALA 9 HA 0.00 0.22 0.70 -0.75 4.34 4.50 2ce8Y1 ALA 9 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.40