============================================================================= 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 ============================================================================= 1cfnC1 GLY 1 HA2 0.00 -0.04 0.16 -0.51 4.01 3.62 1cfnC1 GLY 1 HA3 0.00 -0.05 0.11 -0.51 4.01 3.57 1cfnC1 ALA 2 H 0.00 0.24 0.13 -0.55 8.40 8.23 1cfnC1 ALA 2 HA 0.00 0.10 0.83 -0.75 4.34 4.52 1cfnC1 ALA 2 HB3 0.00 -0.01 0.06 -0.04 1.41 1.42 1cfnC1 THR 3 H 0.00 0.13 0.12 -0.55 8.28 7.98 1cfnC1 THR 3 HA 0.00 0.27 0.77 -0.75 4.39 4.68 1cfnC1 THR 3 HB 0.00 0.07 -0.01 -0.04 4.32 4.34 1cfnC1 THR 3 HG23 0.00 0.03 -0.06 -0.04 1.22 1.14 1cfnC1 PRO 4 HA 0.00 0.01 0.27 -0.51 4.44 4.21 1cfnC1 PRO 4 HB2 0.00 0.06 0.24 -0.04 2.28 2.54 1cfnC1 PRO 4 HB3 0.00 0.04 0.16 -0.04 2.02 2.19 1cfnC1 PRO 4 HG2 0.00 0.06 0.08 -0.04 2.03 2.13 1cfnC1 PRO 4 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 1cfnC1 PRO 4 HD2 0.00 0.13 0.18 -0.04 3.68 3.94 1cfnC1 PRO 4 HD3 0.00 0.21 0.19 -0.04 3.65 4.01 1cfnC1 GLN 5 H 0.00 2.94 1.19 -0.55 8.47 12.06 1cfnC1 GLN 5 HA 0.00 0.13 0.78 -0.75 4.36 4.52 1cfnC1 GLN 5 HB2 0.00 -0.04 -0.08 -0.04 2.15 1.99 1cfnC1 GLN 5 HB3 0.00 0.02 0.16 -0.04 2.02 2.16 1cfnC1 GLN 5 HG2 0.00 0.01 0.05 -0.04 2.40 2.41 1cfnC1 GLN 5 HG3 0.00 -0.01 0.14 -0.04 2.39 2.48 1cfnC1 GLN 5 HE21 0.00 0.01 0.00 -0.04 6.97 6.94 1cfnC1 GLN 5 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1cfnC1 ASP 6 H 0.00 0.10 0.00 -0.55 8.40 7.96 1cfnC1 ASP 6 HA 0.00 0.14 0.54 -0.75 4.63 4.56 1cfnC1 ASP 6 HB2 0.00 -0.06 -0.05 -0.04 2.71 2.56 1cfnC1 ASP 6 HB3 0.00 0.04 0.07 -0.04 2.70 2.77 1cfnC1 LEU 7 H 0.00 -0.20 -1.28 -0.55 8.37 6.34 1cfnC1 LEU 7 HA 0.00 0.07 0.12 -0.75 4.35 3.79 1cfnC1 LEU 7 HB2 0.00 0.03 -0.13 -0.04 1.64 1.50 1cfnC1 LEU 7 HB3 0.00 0.15 0.06 -0.04 1.64 1.80 1cfnC1 LEU 7 HG 0.00 -0.05 -0.06 -0.04 1.64 1.49 1cfnC1 LEU 7 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 1cfnC1 LEU 7 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.82 1cfnC1 ASN 8 H 0.00 0.20 -0.11 -0.55 8.53 8.07 1cfnC1 ASN 8 HA 0.00 0.07 0.41 -0.75 4.76 4.49 1cfnC1 ASN 8 HB2 0.00 0.10 0.20 -0.04 2.88 3.14 1cfnC1 ASN 8 HB3 0.00 0.01 -0.03 -0.04 2.79 2.73 1cfnC1 ASN 8 HD21 0.00 0.00 -0.01 -0.04 7.03 6.98 1cfnC1 ASN 8 HD22 0.00 0.02 -0.00 -0.04 7.74 7.71 1cfnC1 THR 9 H 0.00 0.18 0.11 -0.55 8.28 8.02 1cfnC1 THR 9 HA 0.00 0.26 0.76 -0.75 4.39 4.65 1cfnC1 THR 9 HB 0.00 -0.01 0.04 -0.04 4.32 4.31 1cfnC1 THR 9 HG23 0.00 -0.00 -0.27 -0.04 1.22 0.91