============================================================================= 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 ============================================================================= 2igzA13 ASN 1 HA 0.00 -0.01 -0.01 -0.75 4.76 3.99 2igzA13 ASN 1 HB2 0.00 -0.02 0.03 -0.04 2.88 2.86 2igzA13 ASN 1 HB3 0.00 0.04 0.02 -0.04 2.79 2.81 2igzA13 ASN 1 HD21 0.00 -0.00 0.02 -0.04 7.03 7.00 2igzA13 ASN 1 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 2igzA13 SER 4 H 0.00 0.25 0.07 -0.55 8.46 8.23 2igzA13 SER 4 HA 0.00 0.01 0.20 -0.75 4.49 3.95 2igzA13 SER 4 HB2 0.00 -0.05 0.03 -0.04 3.95 3.88 2igzA13 SER 4 HB3 0.00 -0.03 0.07 -0.04 3.93 3.93 2igzA13 GLU 5 H 0.00 0.14 0.07 -0.55 8.60 8.26 2igzA13 GLU 5 HA 0.00 0.23 0.74 -0.75 4.29 4.51 2igzA13 GLU 5 HB2 0.00 0.02 0.10 -0.04 2.09 2.16 2igzA13 GLU 5 HB3 0.00 0.02 0.01 -0.04 1.99 1.98 2igzA13 GLU 5 HG2 0.00 0.00 0.05 -0.04 2.34 2.35 2igzA13 GLU 5 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 2igzA13 THR 7 H 0.00 0.10 -0.01 -0.55 8.28 7.83 2igzA13 THR 7 HA 0.00 -0.05 0.03 -0.75 4.39 3.62 2igzA13 THR 7 HB 0.00 -0.00 0.05 -0.04 4.32 4.32 2igzA13 THR 7 HG23 0.00 -0.01 0.03 -0.04 1.22 1.20