============================================================================= 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 ============================================================================= 2igzA2 ASN 1 HA 0.00 -0.02 0.03 -0.75 4.76 4.01 2igzA2 ASN 1 HB2 0.00 -0.01 0.02 -0.04 2.88 2.85 2igzA2 ASN 1 HB3 0.00 0.01 0.01 -0.04 2.79 2.77 2igzA2 ASN 1 HD21 0.00 -0.06 0.00 -0.04 7.03 6.93 2igzA2 ASN 1 HD22 0.00 0.28 0.01 -0.04 7.74 7.99 2igzA2 SER 4 H 0.00 0.18 -0.05 -0.55 8.46 8.04 2igzA2 SER 4 HA 0.00 0.01 -0.08 -0.75 4.49 3.67 2igzA2 SER 4 HB2 0.00 -0.09 0.13 -0.04 3.95 3.96 2igzA2 SER 4 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.85 2igzA2 GLU 5 H 0.00 0.20 0.11 -0.55 8.60 8.37 2igzA2 GLU 5 HA 0.00 0.20 0.72 -0.75 4.29 4.46 2igzA2 GLU 5 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 2igzA2 GLU 5 HB3 0.00 0.01 0.07 -0.04 1.99 2.03 2igzA2 GLU 5 HG2 0.00 -0.03 0.09 -0.04 2.34 2.36 2igzA2 GLU 5 HG3 0.00 0.02 0.11 -0.04 2.34 2.42 2igzA2 THR 7 H 0.00 0.05 0.01 -0.55 8.28 7.79 2igzA2 THR 7 HA 0.00 -0.07 0.05 -0.75 4.39 3.62 2igzA2 THR 7 HB 0.00 -0.04 0.03 -0.04 4.32 4.27 2igzA2 THR 7 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19