============================================================================= 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 ============================================================================= 2jk9B1 ASN 1 HA 0.00 0.00 0.13 -0.75 4.76 4.14 2jk9B1 ASN 1 HB2 0.00 -0.01 0.05 -0.04 2.88 2.88 2jk9B1 ASN 1 HB3 0.00 -0.02 0.11 -0.04 2.79 2.84 2jk9B1 ASN 1 HD21 0.00 -0.00 0.00 -0.04 7.03 6.99 2jk9B1 ASN 1 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 2jk9B1 GLU 2 H 0.00 0.18 0.10 -0.55 8.60 8.33 2jk9B1 GLU 2 HA 0.00 0.14 0.80 -0.75 4.29 4.48 2jk9B1 GLU 2 HB2 0.00 0.14 0.10 -0.04 2.09 2.29 2jk9B1 GLU 2 HB3 0.00 -0.13 0.11 -0.04 1.99 1.93 2jk9B1 GLU 2 HG2 0.00 -0.03 0.11 -0.04 2.34 2.38 2jk9B1 GLU 2 HG3 0.00 0.07 -0.06 -0.04 2.34 2.31 2jk9B1 LEU 3 H 0.00 0.16 0.11 -0.55 8.37 8.09 2jk9B1 LEU 3 HA 0.00 0.10 0.29 -0.75 4.35 3.99 2jk9B1 LEU 3 HB2 0.00 0.04 0.14 -0.04 1.64 1.77 2jk9B1 LEU 3 HB3 0.00 -0.07 0.12 -0.04 1.64 1.65 2jk9B1 LEU 3 HG 0.00 0.02 -0.22 -0.04 1.64 1.40 2jk9B1 LEU 3 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2jk9B1 LEU 3 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 2jk9B1 ASN 4 H 0.00 -0.00 -0.25 -0.55 8.53 7.73 2jk9B1 ASN 4 HA 0.00 0.26 0.85 -0.75 4.76 5.12 2jk9B1 ASN 4 HB2 0.00 -0.06 0.03 -0.04 2.88 2.81 2jk9B1 ASN 4 HB3 0.00 0.03 0.15 -0.04 2.79 2.93 2jk9B1 ASN 4 HD21 0.00 0.02 -0.06 -0.04 7.03 6.95 2jk9B1 ASN 4 HD22 0.00 -0.03 -0.05 -0.04 7.74 7.62 2jk9B1 ASN 5 H 0.00 0.54 -0.23 -0.55 8.53 8.30 2jk9B1 ASN 5 HA 0.00 0.07 0.30 -0.75 4.76 4.37 2jk9B1 ASN 5 HB2 0.00 -0.02 -0.23 -0.04 2.88 2.59 2jk9B1 ASN 5 HB3 0.00 0.14 0.09 -0.04 2.79 2.98 2jk9B1 ASN 5 HD21 0.00 -0.03 0.04 -0.04 7.03 7.00 2jk9B1 ASN 5 HD22 0.00 0.01 0.05 -0.04 7.74 7.75 2jk9B1 ASN 6 H 0.00 -0.09 -0.24 -0.55 8.53 7.65 2jk9B1 ASN 6 HA 0.00 0.20 0.72 -0.75 4.76 4.93 2jk9B1 ASN 6 HB2 0.00 -0.11 -0.10 -0.04 2.88 2.62 2jk9B1 ASN 6 HB3 0.00 0.05 -0.02 -0.04 2.79 2.78 2jk9B1 ASN 6 HD21 0.00 0.05 -0.06 -0.04 7.03 6.98 2jk9B1 ASN 6 HD22 0.00 -0.12 -0.10 -0.04 7.74 7.48 2jk9B1 LEU 7 H 0.00 0.14 0.12 -0.55 8.37 8.09 2jk9B1 LEU 7 HA 0.00 0.20 0.66 -0.75 4.35 4.46 2jk9B1 PRO 8 HA 0.00 0.07 0.21 -0.51 4.44 4.21 2jk9B1 PRO 8 HB2 0.00 0.02 0.05 -0.04 2.28 2.31 2jk9B1 PRO 8 HB3 0.00 0.03 0.06 -0.04 2.02 2.06 2jk9B1 PRO 8 HG2 0.00 0.05 0.05 -0.04 2.03 2.09 2jk9B1 PRO 8 HG3 0.00 0.02 0.03 -0.04 2.03 2.05 2jk9B1 PRO 8 HD2 0.00 0.08 0.18 -0.04 3.68 3.91 2jk9B1 PRO 8 HD3 0.00 0.33 0.23 -0.04 3.65 4.17