============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x4sC1 ALA 1 HA 0.00 -0.15 0.24 -0.75 4.34 3.67 2x4sC1 ALA 1 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 2x4sC1 MET 2 H 0.00 0.01 0.06 -0.55 8.47 8.00 2x4sC1 MET 2 HA 0.00 0.03 0.33 -0.75 4.52 4.13 2x4sC1 MET 2 HB2 0.00 -0.03 0.12 -0.04 2.15 2.20 2x4sC1 MET 2 HB3 0.00 0.05 -0.10 -0.04 2.03 1.94 2x4sC1 MET 2 HG2 0.00 0.08 0.10 -0.04 2.63 2.76 2x4sC1 MET 2 HG3 0.00 -0.01 0.11 -0.04 2.56 2.62 2x4sC1 MET 2 HE3 0.00 -0.00 0.03 -0.04 2.10 2.08 2x4sC1 ASP 3 H 0.00 0.10 0.16 -0.55 8.40 8.12 2x4sC1 ASP 3 HA 0.00 0.17 0.83 -0.75 4.63 4.88 2x4sC1 ASP 3 HB2 0.00 0.06 0.09 -0.04 2.71 2.82 2x4sC1 ASP 3 HB3 0.00 0.01 0.14 -0.04 2.70 2.82 2x4sC1 SER 4 H 0.00 0.15 0.14 -0.55 8.46 8.20 2x4sC1 SER 4 HA 0.00 0.15 0.41 -0.75 4.49 4.30 2x4sC1 SER 4 HB2 0.00 0.04 0.03 -0.04 3.95 3.97 2x4sC1 SER 4 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 2x4sC1 ASN 5 H 0.00 0.01 -0.21 -0.55 8.53 7.78 2x4sC1 ASN 5 HA 0.00 0.05 0.43 -0.75 4.76 4.49 2x4sC1 ASN 5 HB2 0.00 -0.02 0.04 -0.04 2.88 2.86 2x4sC1 ASN 5 HB3 0.00 0.12 -0.05 -0.04 2.79 2.82 2x4sC1 ASN 5 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 2x4sC1 ASN 5 HD22 0.00 -0.10 0.06 -0.04 7.74 7.66 2x4sC1 THR 6 H 0.00 0.13 0.22 -0.55 8.28 8.08 2x4sC1 THR 6 HA 0.00 0.06 0.58 -0.75 4.39 4.28 2x4sC1 THR 6 HB 0.00 -0.03 0.15 -0.04 4.32 4.40 2x4sC1 THR 6 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.03 2x4sC1 LEU 7 H 0.00 0.18 0.08 -0.55 8.37 8.09 2x4sC1 LEU 7 HA 0.00 0.15 0.93 -0.75 4.35 4.67 2x4sC1 LEU 7 HB2 0.00 0.08 -0.31 -0.04 1.64 1.36 2x4sC1 LEU 7 HB3 0.00 -0.02 0.09 -0.04 1.64 1.67 2x4sC1 LEU 7 HG 0.00 -0.02 -0.24 -0.04 1.64 1.34 2x4sC1 LEU 7 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2x4sC1 LEU 7 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2x4sC1 GLU 8 H 0.00 0.19 0.09 -0.55 8.60 8.33 2x4sC1 GLU 8 HA 0.00 0.15 0.83 -0.75 4.29 4.51 2x4sC1 GLU 8 HB2 0.00 0.00 0.06 -0.04 2.09 2.11 2x4sC1 GLU 8 HB3 0.00 0.09 -0.02 -0.04 1.99 2.02 2x4sC1 GLU 8 HG2 0.00 0.03 -0.08 -0.04 2.34 2.25 2x4sC1 GLU 8 HG3 0.00 -0.11 -0.25 -0.04 2.34 1.93 2x4sC1 LEU 9 H 0.00 0.10 0.08 -0.55 8.37 8.00 2x4sC1 LEU 9 HA 0.00 0.17 0.25 -0.75 4.35 4.02 2x4sC1 LEU 9 HB2 0.00 -0.00 0.10 -0.04 1.64 1.70 2x4sC1 LEU 9 HB3 0.00 0.03 0.07 -0.04 1.64 1.70 2x4sC1 LEU 9 HG 0.00 0.01 0.04 -0.04 1.64 1.64 2x4sC1 LEU 9 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 2x4sC1 LEU 9 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77