============================================================================= 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 ============================================================================= 1r1sH1 PRO 556 HA 0.00 -0.08 0.21 -0.51 4.44 4.06 1r1sH1 PRO 556 HB2 0.00 0.05 -0.08 -0.04 2.28 2.21 1r1sH1 PRO 556 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 1r1sH1 PRO 556 HG2 0.00 0.00 -0.02 -0.04 2.03 1.97 1r1sH1 PRO 556 HG3 0.00 -0.01 0.01 -0.04 2.03 1.99 1r1sH1 PRO 556 HD2 0.00 -0.01 0.07 -0.04 3.68 3.70 1r1sH1 PRO 556 HD3 0.00 -0.01 0.04 -0.04 3.65 3.63 1r1sH1 ASP 557 H 0.00 0.11 0.03 -0.55 8.40 8.00 1r1sH1 ASP 557 HA 0.00 0.15 0.15 -0.75 4.63 4.17 1r1sH1 ASP 557 HB2 0.00 -0.04 0.07 -0.04 2.71 2.70 1r1sH1 ASP 557 HB3 0.00 0.01 0.09 -0.04 2.70 2.76 1r1sH1 GLU 559 HA 0.00 0.02 0.25 -0.75 4.29 3.81 1r1sH1 GLU 559 HB2 0.00 -0.03 0.05 -0.04 2.09 2.06 1r1sH1 GLU 559 HB3 0.00 0.00 0.00 -0.04 1.99 1.95 1r1sH1 GLU 559 HG2 0.00 0.01 0.12 -0.04 2.34 2.43 1r1sH1 GLU 559 HG3 0.00 -0.00 0.03 -0.04 2.34 2.32 1r1sH1 ASN 560 H 0.00 0.23 0.07 -0.55 8.53 8.28 1r1sH1 ASN 560 HA 0.00 0.14 0.57 -0.75 4.76 4.72 1r1sH1 ASN 560 HB2 0.00 -0.02 0.18 -0.04 2.88 3.01 1r1sH1 ASN 560 HB3 0.00 -0.01 0.05 -0.04 2.79 2.79 1r1sH1 ASN 560 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.94 1r1sH1 ASN 560 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 1r1sH1 LEU 561 H 0.00 0.21 -0.67 -0.55 8.37 7.36 1r1sH1 LEU 561 HA 0.00 0.21 0.51 -0.75 4.35 4.32 1r1sH1 LEU 561 HB2 0.00 -0.05 -0.10 -0.04 1.64 1.46 1r1sH1 LEU 561 HB3 0.00 0.03 0.05 -0.04 1.64 1.68 1r1sH1 LEU 561 HG 0.00 -0.00 0.04 -0.04 1.64 1.64 1r1sH1 LEU 561 HD13 0.00 0.02 -0.00 -0.04 0.93 0.90 1r1sH1 LEU 561 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83