============================================================================= 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 ============================================================================= 3bziE1 LEU 1 HA 0.00 -0.07 0.16 -0.75 4.35 3.69 3bziE1 LEU 1 HB2 0.00 0.05 0.04 -0.04 1.64 1.69 3bziE1 LEU 1 HB3 0.00 -0.03 0.06 -0.04 1.64 1.63 3bziE1 LEU 1 HG 0.00 -0.02 -0.01 -0.04 1.64 1.58 3bziE1 LEU 1 HD13 0.00 0.00 -0.20 -0.04 0.93 0.69 3bziE1 LEU 1 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.83 3bziE1 LEU 2 H 0.00 0.13 0.13 -0.55 8.37 8.09 3bziE1 LEU 2 HA 0.00 0.21 0.82 -0.75 4.35 4.62 3bziE1 LEU 2 HB2 0.00 -0.06 0.09 -0.04 1.64 1.63 3bziE1 LEU 2 HB3 0.00 -0.00 -0.08 -0.04 1.64 1.52 3bziE1 LEU 2 HG 0.00 0.02 0.08 -0.04 1.64 1.70 3bziE1 LEU 2 HD13 0.00 0.06 -0.11 -0.04 0.93 0.84 3bziE1 LEU 2 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 3bziE1 CYS 3 H 0.00 0.30 0.18 -0.55 8.50 8.43 3bziE1 CYS 3 HA 0.00 0.09 0.88 -0.75 4.58 4.80 3bziE1 CYS 3 HB2 0.00 0.03 0.02 -0.04 2.97 2.98 3bziE1 CYS 3 HB3 0.00 0.03 0.01 -0.04 2.97 2.97 3bziE1 SER 4 H 0.00 0.07 0.08 -0.55 8.46 8.06 3bziE1 SER 4 HA 0.00 0.13 0.45 -0.75 4.49 4.31 3bziE1 SER 4 HB2 0.00 0.04 0.10 -0.04 3.95 4.05 3bziE1 SER 4 HB3 0.00 0.01 0.09 -0.04 3.93 3.99 3bziE1 PRO 6 HA 0.00 -0.11 0.05 -0.51 4.44 3.87 3bziE1 PRO 6 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 3bziE1 PRO 6 HB3 0.00 -0.01 0.14 -0.04 2.02 2.10 3bziE1 PRO 6 HG2 0.00 -0.01 -0.01 -0.04 2.03 1.97 3bziE1 PRO 6 HG3 0.00 -0.00 0.00 -0.04 2.03 1.99 3bziE1 PRO 6 HD2 0.00 -0.06 -0.20 -0.04 3.68 3.38 3bziE1 PRO 6 HD3 0.00 0.16 -1.43 -0.04 3.65 2.33 3bziE1 ASN 7 H 0.00 0.07 -0.01 -0.55 8.53 8.05 3bziE1 ASN 7 HA 0.00 0.10 0.27 -0.75 4.76 4.38 3bziE1 ASN 7 HB2 0.00 0.01 0.07 -0.04 2.88 2.91 3bziE1 ASN 7 HB3 0.00 0.03 0.06 -0.04 2.79 2.84 3bziE1 ASN 7 HD21 0.00 0.01 0.00 -0.04 7.03 7.00 3bziE1 ASN 7 HD22 0.00 0.01 0.02 -0.04 7.74 7.73