============================================================================= 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 ============================================================================= 1k83M1 ASN 1 HA 0.00 -0.06 0.03 -0.75 4.76 3.98 1k83M1 ASN 1 HB2 0.00 -0.04 0.01 -0.04 2.88 2.82 1k83M1 ASN 1 HB3 0.00 -0.02 0.00 -0.04 2.79 2.73 1k83M1 ASN 1 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.95 1k83M1 ASN 1 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 1k83M1 GLY 5 HA2 0.00 -0.11 0.06 -0.51 4.01 3.45 1k83M1 GLY 5 HA3 0.00 -0.07 0.26 -0.51 4.01 3.69 1k83M1 ILE 6 H 0.00 0.03 0.07 -0.55 8.25 7.80 1k83M1 ILE 6 HA 0.00 0.00 0.44 -0.75 4.18 3.87 1k83M1 ILE 6 HB 0.00 -0.01 0.12 -0.04 1.89 1.97 1k83M1 ILE 6 HG12 0.00 -0.01 0.02 -0.04 1.49 1.46 1k83M1 ILE 6 HG13 0.00 0.03 0.00 -0.04 1.21 1.20 1k83M1 ILE 6 HG23 0.00 -0.00 -0.07 -0.04 0.93 0.82 1k83M1 ILE 6 HD13 0.00 -0.01 0.05 -0.04 0.88 0.88 1k83M1 GLY 7 H 0.00 0.12 0.11 -0.55 8.43 8.11 1k83M1 GLY 7 HA2 0.00 -0.02 0.19 -0.51 4.01 3.67 1k83M1 GLY 7 HA3 0.00 0.13 0.48 -0.51 4.01 4.11