============================================================================= 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 ============================================================================= 2x4tC1 ASN 1 HA 0.00 -0.12 0.23 -0.75 4.76 4.12 2x4tC1 ASN 1 HB2 0.00 -0.05 0.06 -0.04 2.88 2.85 2x4tC1 ASN 1 HB3 0.00 -0.02 0.10 -0.04 2.79 2.82 2x4tC1 ASN 1 HD21 0.00 -0.00 -0.01 -0.04 7.03 6.98 2x4tC1 ASN 1 HD22 0.00 -0.04 0.01 -0.04 7.74 7.67 2x4tC1 LEU 2 H 0.00 0.02 0.08 -0.55 8.37 7.92 2x4tC1 LEU 2 HA 0.00 -0.01 0.30 -0.75 4.35 3.89 2x4tC1 LEU 2 HB2 0.00 -0.03 0.09 -0.04 1.64 1.66 2x4tC1 LEU 2 HB3 0.00 0.15 0.04 -0.04 1.64 1.78 2x4tC1 LEU 2 HG 0.00 -0.02 0.06 -0.04 1.64 1.64 2x4tC1 LEU 2 HD13 0.00 -0.00 0.02 -0.04 0.93 0.90 2x4tC1 LEU 2 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 2x4tC1 VAL 3 H 0.00 0.02 0.09 -0.55 8.24 7.81 2x4tC1 VAL 3 HA 0.00 0.14 0.42 -0.75 4.13 3.94 2x4tC1 VAL 3 HB 0.00 -0.03 0.13 -0.04 2.12 2.18 2x4tC1 VAL 3 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 2x4tC1 VAL 3 HG23 0.00 0.02 0.10 -0.04 0.95 1.02 2x4tC1 MET 5 HA 0.00 -0.09 0.22 -0.75 4.52 3.90 2x4tC1 MET 5 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 2x4tC1 MET 5 HB3 0.00 -0.01 0.13 -0.04 2.03 2.10 2x4tC1 MET 5 HG2 0.00 -0.03 -0.51 -0.04 2.63 2.05 2x4tC1 MET 5 HG3 0.00 -0.01 -0.09 -0.04 2.56 2.42 2x4tC1 MET 5 HE3 0.00 0.00 0.01 -0.04 2.10 2.08 2x4tC1 VAL 6 H 0.00 0.17 -0.02 -0.55 8.24 7.83 2x4tC1 VAL 6 HA 0.00 0.12 0.79 -0.75 4.13 4.29 2x4tC1 VAL 6 HB 0.00 -0.04 0.03 -0.04 2.12 2.07 2x4tC1 VAL 6 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.78 2x4tC1 VAL 6 HG23 0.00 0.02 -0.29 -0.04 0.95 0.64 2x4tC1 ALA 7 H 0.00 0.13 0.02 -0.55 8.40 8.01 2x4tC1 ALA 7 HA 0.00 -0.01 0.37 -0.75 4.34 3.95 2x4tC1 ALA 7 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 2x4tC1 THR 8 H 0.00 0.07 0.19 -0.55 8.28 7.99 2x4tC1 THR 8 HA 0.00 0.12 0.67 -0.75 4.39 4.43 2x4tC1 THR 8 HB 0.00 -0.06 0.10 -0.04 4.32 4.32 2x4tC1 THR 8 HG23 0.00 -0.00 0.05 -0.04 1.22 1.23 2x4tC1 VAL 9 H 0.00 0.07 0.06 -0.55 8.24 7.82 2x4tC1 VAL 9 HA 0.00 0.15 0.28 -0.75 4.13 3.81 2x4tC1 VAL 9 HB 0.00 0.03 0.07 -0.04 2.12 2.17 2x4tC1 VAL 9 HG13 0.00 0.01 0.03 -0.04 0.97 0.98 2x4tC1 VAL 9 HG23 0.00 0.00 0.05 -0.04 0.95 0.96