============================================================================= 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 ============================================================================= 2igzA12 ASN 1 HA 0.00 0.00 0.01 -0.75 4.76 4.02 2igzA12 ASN 1 HB2 0.00 -0.02 0.01 -0.04 2.88 2.83 2igzA12 ASN 1 HB3 0.00 0.00 -0.00 -0.04 2.79 2.75 2igzA12 ASN 1 HD21 0.00 -0.06 -0.00 -0.04 7.03 6.93 2igzA12 ASN 1 HD22 0.00 0.31 0.01 -0.04 7.74 8.02 2igzA12 SER 4 H 0.00 0.48 -0.10 -0.55 8.46 8.30 2igzA12 SER 4 HA 0.00 -0.05 0.07 -0.75 4.49 3.76 2igzA12 SER 4 HB2 0.00 -0.02 -0.00 -0.04 3.95 3.88 2igzA12 SER 4 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 2igzA12 GLU 5 H 0.00 0.14 0.10 -0.55 8.60 8.30 2igzA12 GLU 5 HA 0.00 0.26 0.65 -0.75 4.29 4.45 2igzA12 GLU 5 HB2 0.00 0.03 0.12 -0.04 2.09 2.19 2igzA12 GLU 5 HB3 0.00 0.02 0.10 -0.04 1.99 2.08 2igzA12 GLU 5 HG2 0.00 -0.03 0.11 -0.04 2.34 2.38 2igzA12 GLU 5 HG3 0.00 0.01 0.10 -0.04 2.34 2.41 2igzA12 THR 7 H 0.00 0.09 0.01 -0.55 8.28 7.84 2igzA12 THR 7 HA 0.00 -0.08 0.06 -0.75 4.39 3.62 2igzA12 THR 7 HB 0.00 -0.04 0.03 -0.04 4.32 4.27 2igzA12 THR 7 HG23 0.00 -0.02 0.02 -0.04 1.22 1.18