============================================================================= 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 ============================================================================= 2i6oB1 ASN 171 HA 0.00 -0.04 0.13 -0.75 4.76 4.09 2i6oB1 ASN 171 HB2 0.00 -0.15 0.12 -0.04 2.88 2.80 2i6oB1 ASN 171 HB3 0.00 -0.00 0.06 -0.04 2.79 2.81 2i6oB1 ASN 171 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.94 2i6oB1 ASN 171 HD22 0.00 0.00 0.01 -0.04 7.74 7.72 2i6oB1 LYS 172 H 0.00 0.06 0.02 -0.55 8.42 7.95 2i6oB1 LYS 172 HA 0.00 0.01 0.22 -0.75 4.32 3.79 2i6oB1 LYS 172 HB2 0.00 -0.06 -0.18 -0.04 1.87 1.59 2i6oB1 LYS 172 HB3 0.00 0.20 0.02 -0.04 1.79 1.97 2i6oB1 LYS 172 HG2 0.00 -0.02 0.00 -0.04 1.46 1.41 2i6oB1 LYS 172 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 2i6oB1 LYS 172 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 2i6oB1 LYS 172 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.61 2i6oB1 LYS 172 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2i6oB1 LYS 172 HE3 0.00 0.02 -0.02 -0.04 2.99 2.94 2i6oB1 GLY 174 HA2 0.00 -0.02 0.18 -0.51 4.01 3.66 2i6oB1 GLY 174 HA3 0.00 -0.08 0.19 -0.51 4.01 3.61 2i6oB1 ASN 175 H 0.00 0.15 0.14 -0.55 8.53 8.27 2i6oB1 ASN 175 HA 0.00 0.08 0.23 -0.75 4.76 4.32 2i6oB1 ASN 175 HB2 0.00 0.01 0.09 -0.04 2.88 2.94 2i6oB1 ASN 175 HB3 0.00 0.04 0.15 -0.04 2.79 2.94 2i6oB1 ASN 175 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 2i6oB1 ASN 175 HD22 0.00 0.01 0.05 -0.04 7.74 7.75