============================================================================= 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 ============================================================================= 2x4rC1 ASN 1 HA 0.00 -0.11 0.22 -0.75 4.76 4.11 2x4rC1 ASN 1 HB2 0.00 -0.03 0.04 -0.04 2.88 2.84 2x4rC1 ASN 1 HB3 0.00 -0.03 0.05 -0.04 2.79 2.77 2x4rC1 ASN 1 HD21 0.00 0.00 -0.03 -0.04 7.03 6.96 2x4rC1 ASN 1 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 2x4rC1 LEU 2 H 0.00 0.04 0.05 -0.55 8.37 7.92 2x4rC1 LEU 2 HA 0.00 0.03 0.35 -0.75 4.35 3.98 2x4rC1 LEU 2 HB2 0.00 -0.01 0.02 -0.04 1.64 1.60 2x4rC1 LEU 2 HB3 0.00 0.09 0.00 -0.04 1.64 1.69 2x4rC1 LEU 2 HG 0.00 -0.03 0.02 -0.04 1.64 1.59 2x4rC1 LEU 2 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.88 2x4rC1 LEU 2 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 2x4rC1 VAL 3 H 0.00 0.06 0.14 -0.55 8.24 7.89 2x4rC1 VAL 3 HA 0.00 0.08 0.52 -0.75 4.13 3.97 2x4rC1 VAL 3 HB 0.00 -0.02 0.16 -0.04 2.12 2.22 2x4rC1 VAL 3 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 2x4rC1 VAL 3 HG23 0.00 -0.05 0.05 -0.04 0.95 0.92 2x4rC1 PRO 4 HA 0.00 0.09 0.36 -0.51 4.44 4.38 2x4rC1 PRO 4 HB2 0.00 -0.03 0.08 -0.04 2.28 2.28 2x4rC1 PRO 4 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 2x4rC1 PRO 4 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2x4rC1 PRO 4 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 2x4rC1 PRO 4 HD2 0.00 0.03 0.22 -0.04 3.68 3.89 2x4rC1 PRO 4 HD3 0.00 0.17 0.26 -0.04 3.65 4.04 2x4rC1 MET 5 H 0.00 0.11 -0.11 -0.55 8.47 7.93 2x4rC1 MET 5 HA 0.00 0.20 0.80 -0.75 4.52 4.76 2x4rC1 MET 5 HB2 0.00 -0.03 -0.07 -0.04 2.15 2.01 2x4rC1 MET 5 HB3 0.00 -0.02 -0.07 -0.04 2.03 1.90 2x4rC1 MET 5 HG2 0.00 -0.00 -0.08 -0.04 2.63 2.50 2x4rC1 MET 5 HG3 0.00 0.04 -0.02 -0.04 2.56 2.54 2x4rC1 MET 5 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.02 2x4rC1 VAL 6 H 0.00 0.22 0.10 -0.55 8.24 8.02 2x4rC1 VAL 6 HA 0.00 0.15 0.81 -0.75 4.13 4.33 2x4rC1 VAL 6 HB 0.00 -0.03 0.06 -0.04 2.12 2.11 2x4rC1 VAL 6 HG13 0.00 0.01 -0.14 -0.04 0.97 0.80 2x4rC1 VAL 6 HG23 0.00 0.02 -0.24 -0.04 0.95 0.69 2x4rC1 ALA 7 H 0.00 0.16 0.07 -0.55 8.40 8.08 2x4rC1 ALA 7 HA 0.00 0.10 0.76 -0.75 4.34 4.44 2x4rC1 ALA 7 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 2x4rC1 THR 8 H 0.00 0.09 0.17 -0.55 8.28 7.99 2x4rC1 THR 8 HA 0.00 0.05 0.43 -0.75 4.39 4.11 2x4rC1 THR 8 HB 0.00 0.01 0.04 -0.04 4.32 4.33 2x4rC1 THR 8 HG23 0.00 0.00 0.04 -0.04 1.22 1.23 2x4rC1 VAL 9 H 0.00 0.05 0.07 -0.55 8.24 7.81 2x4rC1 VAL 9 HA 0.00 0.16 0.21 -0.75 4.13 3.74 2x4rC1 VAL 9 HB 0.00 0.03 0.07 -0.04 2.12 2.18 2x4rC1 VAL 9 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 2x4rC1 VAL 9 HG23 0.00 -0.00 0.06 -0.04 0.95 0.97