============================================================================= 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 ============================================================================= 2igzA4 ASN 1 HA 0.00 0.01 -0.01 -0.75 4.76 4.01 2igzA4 ASN 1 HB2 0.00 -0.02 0.01 -0.04 2.88 2.83 2igzA4 ASN 1 HB3 0.00 0.01 -0.01 -0.04 2.79 2.75 2igzA4 ASN 1 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.92 2igzA4 ASN 1 HD22 0.00 0.34 -0.00 -0.04 7.74 8.04 2igzA4 SER 4 H 0.00 0.55 -0.02 -0.55 8.46 8.45 2igzA4 SER 4 HA 0.00 -0.07 0.03 -0.75 4.49 3.70 2igzA4 SER 4 HB2 0.00 -0.08 0.10 -0.04 3.95 3.93 2igzA4 SER 4 HB3 0.00 -0.03 -0.04 -0.04 3.93 3.82 2igzA4 GLU 5 H 0.00 0.19 0.15 -0.55 8.60 8.40 2igzA4 GLU 5 HA 0.00 0.29 0.58 -0.75 4.29 4.41 2igzA4 GLU 5 HB2 0.00 0.02 0.13 -0.04 2.09 2.20 2igzA4 GLU 5 HB3 0.00 0.02 0.10 -0.04 1.99 2.07 2igzA4 GLU 5 HG2 0.00 -0.03 0.10 -0.04 2.34 2.37 2igzA4 GLU 5 HG3 0.00 0.00 0.11 -0.04 2.34 2.41 2igzA4 THR 7 H 0.00 0.07 0.00 -0.55 8.28 7.81 2igzA4 THR 7 HA 0.00 -0.07 0.06 -0.75 4.39 3.63 2igzA4 THR 7 HB 0.00 -0.03 0.03 -0.04 4.32 4.27 2igzA4 THR 7 HG23 0.00 -0.02 0.02 -0.04 1.22 1.18